# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/4fdcd394-8827-44fa-b1ca-f32a7fd432f9/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 PrBi2IO4 / P4/mmm (123) / materials id 545728](https://mdr.nims.go.jp/datasets/f5548619-6185-4d46-b87f-d97628906a8a) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-08 10:43:49]-------------------------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 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P4/mmm (123)Number of symmetry operations in supercell: 288------------------------------ primitive cell ------------------------------Lattice vectors: a 3.973452420000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.973452420000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.554766780000000Atomic positions (fractional): *1 O 0.00000000000000 0.50000000000000 0.84682880878932 15.999 2 O 0.00000000000000 0.50000000000000 0.15317119121068 15.999 3 O 0.50000000000000 0.00000000000000 0.84682880878932 15.999 4 O 0.50000000000000 0.00000000000000 0.15317119121068 15.999 *5 Pr 0.00000000000000 0.00000000000000 0.00000000000000 140.908 *6 Bi 0.50000000000000 0.50000000000000 0.26521941042344 208.980 7 Bi 0.50000000000000 0.50000000000000 0.73478058957656 208.980 *8 I 0.00000000000000 0.00000000000000 0.50000000000000 126.904-------------------------------- unit cell ---------------------------------Lattice vectors: a 3.973452420000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.973452420000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.554766780000000Atomic positions (fractional): *1 O 0.00000000000000 0.50000000000000 0.84682880878932 15.999 > 1 2 O 0.00000000000000 0.50000000000000 0.15317119121068 15.999 > 2 3 O 0.50000000000000 0.00000000000000 0.84682880878932 15.999 > 3 4 O 0.50000000000000 0.00000000000000 0.15317119121068 15.999 > 4 *5 Pr 0.00000000000000 0.00000000000000 0.00000000000000 140.908 > 5 *6 Bi 0.50000000000000 0.50000000000000 0.26521941042344 208.980 > 6 7 Bi 0.50000000000000 0.50000000000000 0.73478058957656 208.980 > 7 *8 I 0.00000000000000 0.00000000000000 0.50000000000000 126.904 > 8-------------------------------- super cell --------------------------------Lattice vectors: a 11.920357259999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.920357259999999 0.000000000000000 c 0.000000000000000 0.000000000000000 19.109533559999999Atomic positions (fractional): *1 O 0.00000000000000 0.16666666666667 0.42341440439466 15.999 > 1 2 O 0.33333333333333 0.16666666666667 0.42341440439466 15.999 > 1 3 O 0.66666666666667 0.16666666666667 0.42341440439466 15.999 > 1 4 O 0.00000000000000 0.50000000000000 0.42341440439466 15.999 > 1 5 O 0.33333333333333 0.50000000000000 0.42341440439466 15.999 > 1 6 O 0.66666666666667 0.50000000000000 0.42341440439466 15.999 > 1 7 O 0.00000000000000 0.83333333333333 0.42341440439466 15.999 > 1 8 O 0.33333333333333 0.83333333333333 0.42341440439466 15.999 > 1 9 O 0.66666666666667 0.83333333333333 0.42341440439466 15.999 > 1 10 O 0.00000000000000 0.16666666666667 0.92341440439466 15.999 > 1 11 O 0.33333333333333 0.16666666666667 0.92341440439466 15.999 > 1 12 O 0.66666666666667 0.16666666666667 0.92341440439466 15.999 > 1 13 O 0.00000000000000 0.50000000000000 0.92341440439466 15.999 > 1 14 O 0.33333333333333 0.50000000000000 0.92341440439466 15.999 > 1 15 O 0.66666666666667 0.50000000000000 0.92341440439466 15.999 > 1 16 O 0.00000000000000 0.83333333333333 0.92341440439466 15.999 > 1 17 O 0.33333333333333 0.83333333333333 0.92341440439466 15.999 > 1 18 O 0.66666666666667 0.83333333333333 0.92341440439466 15.999 > 1 19 O 0.00000000000000 0.16666666666667 0.07658559560534 15.999 > 2 20 O 0.33333333333333 0.16666666666667 0.07658559560534 15.999 > 2 21 O 0.66666666666667 0.16666666666667 0.07658559560534 15.999 > 2 22 O 0.00000000000000 0.50000000000000 0.07658559560534 15.999 > 2 23 O 0.33333333333333 0.50000000000000 0.07658559560534 15.999 > 2 24 O 0.66666666666667 0.50000000000000 0.07658559560534 15.999 > 2 25 O 0.00000000000000 0.83333333333333 0.07658559560534 15.999 > 2 26 O 0.33333333333333 0.83333333333333 0.07658559560534 15.999 > 2 27 O 0.66666666666667 0.83333333333333 0.07658559560534 15.999 > 2 28 O 0.00000000000000 0.16666666666667 0.57658559560534 15.999 > 2 29 O 0.33333333333333 0.16666666666667 0.57658559560534 15.999 > 2 30 O 0.66666666666667 0.16666666666667 0.57658559560534 15.999 > 2 31 O 0.00000000000000 0.50000000000000 0.57658559560534 15.999 > 2 32 O 0.33333333333333 0.50000000000000 0.57658559560534 15.999 > 2 33 O 0.66666666666667 0.50000000000000 0.57658559560534 15.999 > 2 34 O 0.00000000000000 0.83333333333333 0.57658559560534 15.999 > 2 35 O 0.33333333333333 0.83333333333333 0.57658559560534 15.999 > 2 36 O 0.66666666666667 0.83333333333333 0.57658559560534 15.999 > 2 37 O 0.16666666666667 0.00000000000000 0.42341440439466 15.999 > 3 38 O 0.50000000000000 0.00000000000000 0.42341440439466 15.999 > 3 39 O 0.83333333333333 0.00000000000000 0.42341440439466 15.999 > 3 40 O 0.16666666666667 0.33333333333333 0.42341440439466 15.999 > 3 41 O 0.50000000000000 0.33333333333333 0.42341440439466 15.999 > 3 42 O 0.83333333333333 0.33333333333333 0.42341440439466 15.999 > 3 43 O 0.16666666666667 0.66666666666667 0.42341440439466 15.999 > 3 44 O 0.50000000000000 0.66666666666667 0.42341440439466 15.999 > 3 45 O 0.83333333333333 0.66666666666667 0.42341440439466 15.999 > 3 46 O 0.16666666666667 0.00000000000000 0.92341440439466 15.999 > 3 47 O 0.50000000000000 0.00000000000000 0.92341440439466 15.999 > 3 48 O 0.83333333333333 0.00000000000000 0.92341440439466 15.999 > 3 49 O 0.16666666666667 0.33333333333333 0.92341440439466 15.999 > 3 50 O 0.50000000000000 0.33333333333333 0.92341440439466 15.999 > 3 51 O 0.83333333333333 0.33333333333333 0.92341440439466 15.999 > 3 52 O 0.16666666666667 0.66666666666667 0.92341440439466 15.999 > 3 53 O 0.50000000000000 0.66666666666667 0.92341440439466 15.999 > 3 54 O 0.83333333333333 0.66666666666667 0.92341440439466 15.999 > 3 55 O 0.16666666666667 0.00000000000000 0.07658559560534 15.999 > 4 56 O 0.50000000000000 0.00000000000000 0.07658559560534 15.999 > 4 57 O 0.83333333333333 0.00000000000000 0.07658559560534 15.999 > 4 58 O 0.16666666666667 0.33333333333333 0.07658559560534 15.999 > 4 59 O 0.50000000000000 0.33333333333333 0.07658559560534 15.999 > 4 60 O 0.83333333333333 0.33333333333333 0.07658559560534 15.999 > 4 61 O 0.16666666666667 0.66666666666667 0.07658559560534 15.999 > 4 62 O 0.50000000000000 0.66666666666667 0.07658559560534 15.999 > 4 63 O 0.83333333333333 0.66666666666667 0.07658559560534 15.999 > 4 64 O 0.16666666666667 0.00000000000000 0.57658559560534 15.999 > 4 65 O 0.50000000000000 0.00000000000000 0.57658559560534 15.999 > 4 66 O 0.83333333333333 0.00000000000000 0.57658559560534 15.999 > 4 67 O 0.16666666666667 0.33333333333333 0.57658559560534 15.999 > 4 68 O 0.50000000000000 0.33333333333333 0.57658559560534 15.999 > 4 69 O 0.83333333333333 0.33333333333333 0.57658559560534 15.999 > 4 70 O 0.16666666666667 0.66666666666667 0.57658559560534 15.999 > 4 71 O 0.50000000000000 0.66666666666667 0.57658559560534 15.999 > 4 72 O 0.83333333333333 0.66666666666667 0.57658559560534 15.999 > 4 *73 Pr 0.00000000000000 0.00000000000000 0.00000000000000 140.908 > 5 74 Pr 0.33333333333333 0.00000000000000 0.00000000000000 140.908 > 5 75 Pr 0.66666666666667 0.00000000000000 0.00000000000000 140.908 > 5 76 Pr 0.00000000000000 0.33333333333333 0.00000000000000 140.908 > 5 77 Pr 0.33333333333333 0.33333333333333 0.00000000000000 140.908 > 5 78 Pr 0.66666666666667 0.33333333333333 0.00000000000000 140.908 > 5 79 Pr 0.00000000000000 0.66666666666667 0.00000000000000 140.908 > 5 80 Pr 0.33333333333333 0.66666666666667 0.00000000000000 140.908 > 5 81 Pr 0.66666666666667 0.66666666666667 0.00000000000000 140.908 > 5 82 Pr 0.00000000000000 0.00000000000000 0.50000000000000 140.908 > 5 83 Pr 0.33333333333333 0.00000000000000 0.50000000000000 140.908 > 5 84 Pr 0.66666666666667 0.00000000000000 0.50000000000000 140.908 > 5 85 Pr 0.00000000000000 0.33333333333333 0.50000000000000 140.908 > 5 86 Pr 0.33333333333333 0.33333333333333 0.50000000000000 140.908 > 5 87 Pr 0.66666666666667 0.33333333333333 0.50000000000000 140.908 > 5 88 Pr 0.00000000000000 0.66666666666667 0.50000000000000 140.908 > 5 89 Pr 0.33333333333333 0.66666666666667 0.50000000000000 140.908 > 5 90 Pr 0.66666666666667 0.66666666666667 0.50000000000000 140.908 > 5 *91 Bi 0.16666666666667 0.16666666666667 0.13260970521172 208.980 > 6 92 Bi 0.50000000000000 0.16666666666667 0.13260970521172 208.980 > 6 93 Bi 0.83333333333333 0.16666666666667 0.13260970521172 208.980 > 6 94 Bi 0.16666666666667 0.50000000000000 0.13260970521172 208.980 > 6 95 Bi 0.50000000000000 0.50000000000000 0.13260970521172 208.980 > 6 96 Bi 0.83333333333333 0.50000000000000 0.13260970521172 208.980 > 6 97 Bi 0.16666666666667 0.83333333333333 0.13260970521172 208.980 > 6 98 Bi 0.50000000000000 0.83333333333333 0.13260970521172 208.980 > 6 99 Bi 0.83333333333333 0.83333333333333 0.13260970521172 208.980 > 6 100 Bi 0.16666666666667 0.16666666666667 0.63260970521172 208.980 > 6 101 Bi 0.50000000000000 0.16666666666667 0.63260970521172 208.980 > 6 102 Bi 0.83333333333333 0.16666666666667 0.63260970521172 208.980 > 6 103 Bi 0.16666666666667 0.50000000000000 0.63260970521172 208.980 > 6 104 Bi 0.50000000000000 0.50000000000000 0.63260970521172 208.980 > 6 105 Bi 0.83333333333333 0.50000000000000 0.63260970521172 208.980 > 6 106 Bi 0.16666666666667 0.83333333333333 0.63260970521172 208.980 > 6 107 Bi 0.50000000000000 0.83333333333333 0.63260970521172 208.980 > 6 108 Bi 0.83333333333333 0.83333333333333 0.63260970521172 208.980 > 6 109 Bi 0.16666666666667 0.16666666666667 0.36739029478828 208.980 > 7 110 Bi 0.50000000000000 0.16666666666667 0.36739029478828 208.980 > 7 111 Bi 0.83333333333333 0.16666666666667 0.36739029478828 208.980 > 7 112 Bi 0.16666666666667 0.50000000000000 0.36739029478828 208.980 > 7 113 Bi 0.50000000000000 0.50000000000000 0.36739029478828 208.980 > 7 114 Bi 0.83333333333333 0.50000000000000 0.36739029478828 208.980 > 7 115 Bi 0.16666666666667 0.83333333333333 0.36739029478828 208.980 > 7 116 Bi 0.50000000000000 0.83333333333333 0.36739029478828 208.980 > 7 117 Bi 0.83333333333333 0.83333333333333 0.36739029478828 208.980 > 7 118 Bi 0.16666666666667 0.16666666666667 0.86739029478828 208.980 > 7 119 Bi 0.50000000000000 0.16666666666667 0.86739029478828 208.980 > 7 120 Bi 0.83333333333333 0.16666666666667 0.86739029478828 208.980 > 7 121 Bi 0.16666666666667 0.50000000000000 0.86739029478828 208.980 > 7 122 Bi 0.50000000000000 0.50000000000000 0.86739029478828 208.980 > 7 123 Bi 0.83333333333333 0.50000000000000 0.86739029478828 208.980 > 7 124 Bi 0.16666666666667 0.83333333333333 0.86739029478828 208.980 > 7 125 Bi 0.50000000000000 0.83333333333333 0.86739029478828 208.980 > 7 126 Bi 0.83333333333333 0.83333333333333 0.86739029478828 208.980 > 7 *127 I 0.00000000000000 0.00000000000000 0.25000000000000 126.904 > 8 128 I 0.33333333333333 0.00000000000000 0.25000000000000 126.904 > 8 129 I 0.66666666666667 0.00000000000000 0.25000000000000 126.904 > 8 130 I 0.00000000000000 0.33333333333333 0.25000000000000 126.904 > 8 131 I 0.33333333333333 0.33333333333333 0.25000000000000 126.904 > 8 132 I 0.66666666666667 0.33333333333333 0.25000000000000 126.904 > 8 133 I 0.00000000000000 0.66666666666667 0.25000000000000 126.904 > 8 134 I 0.33333333333333 0.66666666666667 0.25000000000000 126.904 > 8 135 I 0.66666666666667 0.66666666666667 0.25000000000000 126.904 > 8 136 I 0.00000000000000 0.00000000000000 0.75000000000000 126.904 > 8 137 I 0.33333333333333 0.00000000000000 0.75000000000000 126.904 > 8 138 I 0.66666666666667 0.00000000000000 0.75000000000000 126.904 > 8 139 I 0.00000000000000 0.33333333333333 0.75000000000000 126.904 > 8 140 I 0.33333333333333 0.33333333333333 0.75000000000000 126.904 > 8 141 I 0.66666666666667 0.33333333333333 0.75000000000000 126.904 > 8 142 I 0.00000000000000 0.66666666666667 0.75000000000000 126.904 > 8 143 I 0.33333333333333 0.66666666666667 0.75000000000000 126.904 > 8 144 I 0.66666666666667 0.66666666666667 0.75000000000000 126.904 > 8----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 8.1113395 0.0000000 0.0000000 0.0000000 8.1113395 0.0000000 0.0000000 0.0000000 6.0404139-------------------------- Born effective charges -------------------------- 1 O -4.1969544 0.0000000 0.0000000 0.0000000 -2.2400318 0.0000000 0.0000000 0.0000000 -2.5036145 2 O -4.1969544 0.0000000 0.0000000 0.0000000 -2.2400318 0.0000000 0.0000000 0.0000000 -2.5036145 3 O -2.2400318 0.0000000 0.0000000 0.0000000 -4.1969544 0.0000000 0.0000000 0.0000000 -2.5036145 4 O -2.2400318 0.0000000 0.0000000 0.0000000 -4.1969544 0.0000000 0.0000000 0.0000000 -2.5036145 5 Pr 3.8338270 0.0000000 0.0000000 0.0000000 3.8338270 0.0000000 0.0000000 0.0000000 6.0504693 6 Bi 5.6556420 0.0000000 0.0000000 0.0000000 5.6556420 0.0000000 0.0000000 0.0000000 2.8351773 7 Bi 5.6556420 0.0000000 0.0000000 0.0000000 5.6556420 0.0000000 0.0000000 0.0000000 2.8351773 8 I -2.2711384 0.0000000 0.0000000 0.0000000 -2.2711384 0.0000000 0.0000000 0.0000000 -1.7063657----------------------------------------------------------------------------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: 5784/5784Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 428Number of blocks in projector: 428Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 8--- Eigsh_solver_block: 1 / 8 ---Block_size: 164Use standard eigh solver.--- Eigsh_solver_block: 2 / 8 ---Block_size: 124Use standard eigh solver.--- Eigsh_solver_block: 3 / 8 ---Block_size: 99Use standard eigh solver.--- Eigsh_solver_block: 4 / 8 ---Block_size: 37Use standard eigh solver.--- Eigsh_solver_block: 5 / 8 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 6 / 8 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 7 / 8 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 8 / 8 ---Block_size: 1Use standard eigh solver.Tree of FC basis block matrices:- (428, 419), data: False|-- (1, 1), data: True|-- (1, 1), data: True|-- (1, 1), data: True|-- (1, 1), data: True|-- (37, 37), data: True|-- (99, 95), data: True|-- (124, 124), data: True|-- (164, 159), data: True-----Solver_atoms: 1 -- 144 / 144Time (Solver_compr_matrix_reshape): 0.005Solver_block: 80 / 80 - Time: 0.358Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.366--------------------------------- Symfc end --------------------------------Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 432/432Permutation basis: 5784/5784Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 428Number of blocks in projector: 428Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 8--- Eigsh_solver_block: 1 / 8 ---Block_size: 164Use standard eigh solver.--- Eigsh_solver_block: 2 / 8 ---Block_size: 124Use standard eigh solver.--- Eigsh_solver_block: 3 / 8 ---Block_size: 99Use standard eigh solver.--- Eigsh_solver_block: 4 / 8 ---Block_size: 37Use standard eigh solver.--- Eigsh_solver_block: 5 / 8 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 6 / 8 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 7 / 8 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 8 / 8 ---Block_size: 1Use standard eigh solver.Tree of FC basis block matrices:- (428, 419), data: False|-- (1, 1), data: True|-- (1, 1), data: True|-- (1, 1), data: True|-- (1, 1), data: True|-- (37, 37), data: True|-- (99, 95), data: True|-- (124, 124), data: True|-- (164, 159), data: TrueMax drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5".---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d)----------------------------------------------------------------------------Summary of calculation was written in "phonopy.yaml".-------------------------[time 2026-01-08 10:43:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 10:43:54]-------------------------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 2]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P4/mmm (123)------------------------------ primitive cell ------------------------------Lattice vectors: a 3.973452420000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.973452420000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.554766780000000Atomic positions (fractional): 1 O 0.00000000000000 0.50000000000000 0.84682880878932 15.999 2 O 0.00000000000000 0.50000000000000 0.15317119121068 15.999 3 O 0.50000000000000 0.00000000000000 0.84682880878932 15.999 4 O 0.50000000000000 0.00000000000000 0.15317119121068 15.999 5 Pr 0.00000000000000 0.00000000000000 0.00000000000000 140.908 6 Bi 0.50000000000000 0.50000000000000 0.26521941042344 208.980 7 Bi 0.50000000000000 0.50000000000000 0.73478058957656 208.980 8 I 0.00000000000000 0.00000000000000 0.50000000000000 126.904-------------------------------- supercell ---------------------------------Lattice vectors: a 11.920357259999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.920357259999999 0.000000000000000 c 0.000000000000000 0.000000000000000 19.109533559999999Atomic positions (fractional): 1 O 0.00000000000000 0.16666666666667 0.42341440439466 15.999 > 1 2 O 0.33333333333333 0.16666666666667 0.42341440439466 15.999 > 1 3 O 0.66666666666667 0.16666666666667 0.42341440439466 15.999 > 1 4 O 0.00000000000000 0.50000000000000 0.42341440439466 15.999 > 1 5 O 0.33333333333333 0.50000000000000 0.42341440439466 15.999 > 1 6 O 0.66666666666667 0.50000000000000 0.42341440439466 15.999 > 1 7 O 0.00000000000000 0.83333333333333 0.42341440439466 15.999 > 1 8 O 0.33333333333333 0.83333333333333 0.42341440439466 15.999 > 1 9 O 0.66666666666667 0.83333333333333 0.42341440439466 15.999 > 1 10 O 0.00000000000000 0.16666666666667 0.92341440439466 15.999 > 1 11 O 0.33333333333333 0.16666666666667 0.92341440439466 15.999 > 1 12 O 0.66666666666667 0.16666666666667 0.92341440439466 15.999 > 1 13 O 0.00000000000000 0.50000000000000 0.92341440439466 15.999 > 1 14 O 0.33333333333333 0.50000000000000 0.92341440439466 15.999 > 1 15 O 0.66666666666667 0.50000000000000 0.92341440439466 15.999 > 1 16 O 0.00000000000000 0.83333333333333 0.92341440439466 15.999 > 1 17 O 0.33333333333333 0.83333333333333 0.92341440439466 15.999 > 1 18 O 0.66666666666667 0.83333333333333 0.92341440439466 15.999 > 1 19 O 0.00000000000000 0.16666666666667 0.07658559560534 15.999 > 19 20 O 0.33333333333333 0.16666666666667 0.07658559560534 15.999 > 19 21 O 0.66666666666667 0.16666666666667 0.07658559560534 15.999 > 19 22 O 0.00000000000000 0.50000000000000 0.07658559560534 15.999 > 19 23 O 0.33333333333333 0.50000000000000 0.07658559560534 15.999 > 19 24 O 0.66666666666667 0.50000000000000 0.07658559560534 15.999 > 19 25 O 0.00000000000000 0.83333333333333 0.07658559560534 15.999 > 19 26 O 0.33333333333333 0.83333333333333 0.07658559560534 15.999 > 19 27 O 0.66666666666667 0.83333333333333 0.07658559560534 15.999 > 19 28 O 0.00000000000000 0.16666666666667 0.57658559560534 15.999 > 19 29 O 0.33333333333333 0.16666666666667 0.57658559560534 15.999 > 19 30 O 0.66666666666667 0.16666666666667 0.57658559560534 15.999 > 19 31 O 0.00000000000000 0.50000000000000 0.57658559560534 15.999 > 19 32 O 0.33333333333333 0.50000000000000 0.57658559560534 15.999 > 19 33 O 0.66666666666667 0.50000000000000 0.57658559560534 15.999 > 19 34 O 0.00000000000000 0.83333333333333 0.57658559560534 15.999 > 19 35 O 0.33333333333333 0.83333333333333 0.57658559560534 15.999 > 19 36 O 0.66666666666667 0.83333333333333 0.57658559560534 15.999 > 19 37 O 0.16666666666667 0.00000000000000 0.42341440439466 15.999 > 37 38 O 0.50000000000000 0.00000000000000 0.42341440439466 15.999 > 37 39 O 0.83333333333333 0.00000000000000 0.42341440439466 15.999 > 37 40 O 0.16666666666667 0.33333333333333 0.42341440439466 15.999 > 37 41 O 0.50000000000000 0.33333333333333 0.42341440439466 15.999 > 37 42 O 0.83333333333333 0.33333333333333 0.42341440439466 15.999 > 37 43 O 0.16666666666667 0.66666666666667 0.42341440439466 15.999 > 37 44 O 0.50000000000000 0.66666666666667 0.42341440439466 15.999 > 37 45 O 0.83333333333333 0.66666666666667 0.42341440439466 15.999 > 37 46 O 0.16666666666667 0.00000000000000 0.92341440439466 15.999 > 37 47 O 0.50000000000000 0.00000000000000 0.92341440439466 15.999 > 37 48 O 0.83333333333333 0.00000000000000 0.92341440439466 15.999 > 37 49 O 0.16666666666667 0.33333333333333 0.92341440439466 15.999 > 37 50 O 0.50000000000000 0.33333333333333 0.92341440439466 15.999 > 37 51 O 0.83333333333333 0.33333333333333 0.92341440439466 15.999 > 37 52 O 0.16666666666667 0.66666666666667 0.92341440439466 15.999 > 37 53 O 0.50000000000000 0.66666666666667 0.92341440439466 15.999 > 37 54 O 0.83333333333333 0.66666666666667 0.92341440439466 15.999 > 37 55 O 0.16666666666667 0.00000000000000 0.07658559560534 15.999 > 55 56 O 0.50000000000000 0.00000000000000 0.07658559560534 15.999 > 55 57 O 0.83333333333333 0.00000000000000 0.07658559560534 15.999 > 55 58 O 0.16666666666667 0.33333333333333 0.07658559560534 15.999 > 55 59 O 0.50000000000000 0.33333333333333 0.07658559560534 15.999 > 55 60 O 0.83333333333333 0.33333333333333 0.07658559560534 15.999 > 55 61 O 0.16666666666667 0.66666666666667 0.07658559560534 15.999 > 55 62 O 0.50000000000000 0.66666666666667 0.07658559560534 15.999 > 55 63 O 0.83333333333333 0.66666666666667 0.07658559560534 15.999 > 55 64 O 0.16666666666667 0.00000000000000 0.57658559560534 15.999 > 55 65 O 0.50000000000000 0.00000000000000 0.57658559560534 15.999 > 55 66 O 0.83333333333333 0.00000000000000 0.57658559560534 15.999 > 55 67 O 0.16666666666667 0.33333333333333 0.57658559560534 15.999 > 55 68 O 0.50000000000000 0.33333333333333 0.57658559560534 15.999 > 55 69 O 0.83333333333333 0.33333333333333 0.57658559560534 15.999 > 55 70 O 0.16666666666667 0.66666666666667 0.57658559560534 15.999 > 55 71 O 0.50000000000000 0.66666666666667 0.57658559560534 15.999 > 55 72 O 0.83333333333333 0.66666666666667 0.57658559560534 15.999 > 55 73 Pr 0.00000000000000 0.00000000000000 0.00000000000000 140.908 > 73 74 Pr 0.33333333333333 0.00000000000000 0.00000000000000 140.908 > 73 75 Pr 0.66666666666667 0.00000000000000 0.00000000000000 140.908 > 73 76 Pr 0.00000000000000 0.33333333333333 0.00000000000000 140.908 > 73 77 Pr 0.33333333333333 0.33333333333333 0.00000000000000 140.908 > 73 78 Pr 0.66666666666667 0.33333333333333 0.00000000000000 140.908 > 73 79 Pr 0.00000000000000 0.66666666666667 0.00000000000000 140.908 > 73 80 Pr 0.33333333333333 0.66666666666667 0.00000000000000 140.908 > 73 81 Pr 0.66666666666667 0.66666666666667 0.00000000000000 140.908 > 73 82 Pr 0.00000000000000 0.00000000000000 0.50000000000000 140.908 > 73 83 Pr 0.33333333333333 0.00000000000000 0.50000000000000 140.908 > 73 84 Pr 0.66666666666667 0.00000000000000 0.50000000000000 140.908 > 73 85 Pr 0.00000000000000 0.33333333333333 0.50000000000000 140.908 > 73 86 Pr 0.33333333333333 0.33333333333333 0.50000000000000 140.908 > 73 87 Pr 0.66666666666667 0.33333333333333 0.50000000000000 140.908 > 73 88 Pr 0.00000000000000 0.66666666666667 0.50000000000000 140.908 > 73 89 Pr 0.33333333333333 0.66666666666667 0.50000000000000 140.908 > 73 90 Pr 0.66666666666667 0.66666666666667 0.50000000000000 140.908 > 73 91 Bi 0.16666666666667 0.16666666666667 0.13260970521172 208.980 > 91 92 Bi 0.50000000000000 0.16666666666667 0.13260970521172 208.980 > 91 93 Bi 0.83333333333333 0.16666666666667 0.13260970521172 208.980 > 91 94 Bi 0.16666666666667 0.50000000000000 0.13260970521172 208.980 > 91 95 Bi 0.50000000000000 0.50000000000000 0.13260970521172 208.980 > 91 96 Bi 0.83333333333333 0.50000000000000 0.13260970521172 208.980 > 91 97 Bi 0.16666666666667 0.83333333333333 0.13260970521172 208.980 > 91 98 Bi 0.50000000000000 0.83333333333333 0.13260970521172 208.980 > 91 99 Bi 0.83333333333333 0.83333333333333 0.13260970521172 208.980 > 91 100 Bi 0.16666666666667 0.16666666666667 0.63260970521172 208.980 > 91 101 Bi 0.50000000000000 0.16666666666667 0.63260970521172 208.980 > 91 102 Bi 0.83333333333333 0.16666666666667 0.63260970521172 208.980 > 91 103 Bi 0.16666666666667 0.50000000000000 0.63260970521172 208.980 > 91 104 Bi 0.50000000000000 0.50000000000000 0.63260970521172 208.980 > 91 105 Bi 0.83333333333333 0.50000000000000 0.63260970521172 208.980 > 91 106 Bi 0.16666666666667 0.83333333333333 0.63260970521172 208.980 > 91 107 Bi 0.50000000000000 0.83333333333333 0.63260970521172 208.980 > 91 108 Bi 0.83333333333333 0.83333333333333 0.63260970521172 208.980 > 91 109 Bi 0.16666666666667 0.16666666666667 0.36739029478828 208.980 > 109 110 Bi 0.50000000000000 0.16666666666667 0.36739029478828 208.980 > 109 111 Bi 0.83333333333333 0.16666666666667 0.36739029478828 208.980 > 109 112 Bi 0.16666666666667 0.50000000000000 0.36739029478828 208.980 > 109 113 Bi 0.50000000000000 0.50000000000000 0.36739029478828 208.980 > 109 114 Bi 0.83333333333333 0.50000000000000 0.36739029478828 208.980 > 109 115 Bi 0.16666666666667 0.83333333333333 0.36739029478828 208.980 > 109 116 Bi 0.50000000000000 0.83333333333333 0.36739029478828 208.980 > 109 117 Bi 0.83333333333333 0.83333333333333 0.36739029478828 208.980 > 109 118 Bi 0.16666666666667 0.16666666666667 0.86739029478828 208.980 > 109 119 Bi 0.50000000000000 0.16666666666667 0.86739029478828 208.980 > 109 120 Bi 0.83333333333333 0.16666666666667 0.86739029478828 208.980 > 109 121 Bi 0.16666666666667 0.50000000000000 0.86739029478828 208.980 > 109 122 Bi 0.50000000000000 0.50000000000000 0.86739029478828 208.980 > 109 123 Bi 0.83333333333333 0.50000000000000 0.86739029478828 208.980 > 109 124 Bi 0.16666666666667 0.83333333333333 0.86739029478828 208.980 > 109 125 Bi 0.50000000000000 0.83333333333333 0.86739029478828 208.980 > 109 126 Bi 0.83333333333333 0.83333333333333 0.86739029478828 208.980 > 109 127 I 0.00000000000000 0.00000000000000 0.25000000000000 126.904 > 127 128 I 0.33333333333333 0.00000000000000 0.25000000000000 126.904 > 127 129 I 0.66666666666667 0.00000000000000 0.25000000000000 126.904 > 127 130 I 0.00000000000000 0.33333333333333 0.25000000000000 126.904 > 127 131 I 0.33333333333333 0.33333333333333 0.25000000000000 126.904 > 127 132 I 0.66666666666667 0.33333333333333 0.25000000000000 126.904 > 127 133 I 0.00000000000000 0.66666666666667 0.25000000000000 126.904 > 127 134 I 0.33333333333333 0.66666666666667 0.25000000000000 126.904 > 127 135 I 0.66666666666667 0.66666666666667 0.25000000000000 126.904 > 127 136 I 0.00000000000000 0.00000000000000 0.75000000000000 126.904 > 127 137 I 0.33333333333333 0.00000000000000 0.75000000000000 126.904 > 127 138 I 0.66666666666667 0.00000000000000 0.75000000000000 126.904 > 127 139 I 0.00000000000000 0.33333333333333 0.75000000000000 126.904 > 127 140 I 0.33333333333333 0.33333333333333 0.75000000000000 126.904 > 127 141 I 0.66666666666667 0.33333333333333 0.75000000000000 126.904 > 127 142 I 0.00000000000000 0.66666666666667 0.75000000000000 126.904 > 127 143 I 0.33333333333333 0.66666666666667 0.75000000000000 126.904 > 127 144 I 0.66666666666667 0.66666666666667 0.75000000000000 126.904 > 127----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 8.1113395 0.0000000 0.0000000 0.0000000 8.1113395 0.0000000 0.0000000 0.0000000 6.0404139-------------------------- Born effective charges -------------------------- 1 O -4.1969544 0.0000000 0.0000000 0.0000000 -2.2400318 0.0000000 0.0000000 0.0000000 -2.5036145 2 O -4.1969544 0.0000000 0.0000000 0.0000000 -2.2400318 0.0000000 0.0000000 0.0000000 -2.5036145 3 O -2.2400318 0.0000000 0.0000000 0.0000000 -4.1969544 0.0000000 0.0000000 0.0000000 -2.5036145 4 O -2.2400318 0.0000000 0.0000000 0.0000000 -4.1969544 0.0000000 0.0000000 0.0000000 -2.5036145 5 Pr 3.8338270 0.0000000 0.0000000 0.0000000 3.8338270 0.0000000 0.0000000 0.0000000 6.0504693 6 Bi 5.6556420 0.0000000 0.0000000 0.0000000 5.6556420 0.0000000 0.0000000 0.0000000 2.8351773 7 Bi 5.6556420 0.0000000 0.0000000 0.0000000 5.6556420 0.0000000 0.0000000 0.0000000 2.8351773 8 I -2.2711384 0.0000000 0.0000000 0.0000000 -2.2711384 0.0000000 0.0000000 0.0000000 -1.7063657----------------------------------------------------------------------------Sets of supercell forces were read from "FORCES_FC3.xz".Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".----------------------------- Force constants ------------------------------Computing fc3[ 1, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 73, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 91, 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[ 127, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Expanding fc3.Symmetrizing fc3 by traditional approach (N=3).Symmetrizing fc2 by traditional approach (N=3).Max drift of fc3: 0.00000000 (zxx) 0.00000000 (zxx) 0.00000000 (zxx)fc3 was written into "fc3.hdf5".Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): 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 10:44:03]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 10:44:03]-------------------------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 2]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P4/mmm (123)------------------------------ primitive cell ------------------------------Lattice vectors: a 3.973452420000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.973452420000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.554766780000000Atomic positions (fractional): 1 O 0.00000000000000 0.50000000000000 0.84682880878932 15.999 2 O 0.00000000000000 0.50000000000000 0.15317119121068 15.999 3 O 0.50000000000000 0.00000000000000 0.84682880878932 15.999 4 O 0.50000000000000 0.00000000000000 0.15317119121068 15.999 5 Pr 0.00000000000000 0.00000000000000 0.00000000000000 140.908 6 Bi 0.50000000000000 0.50000000000000 0.26521941042344 208.980 7 Bi 0.50000000000000 0.50000000000000 0.73478058957656 208.980 8 I 0.00000000000000 0.00000000000000 0.50000000000000 126.904-------------------------------- supercell ---------------------------------Lattice vectors: a 11.920357259999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.920357259999999 0.000000000000000 c 0.000000000000000 0.000000000000000 19.109533559999999Atomic positions (fractional): 1 O 0.00000000000000 0.16666666666667 0.42341440439466 15.999 > 1 2 O 0.33333333333333 0.16666666666667 0.42341440439466 15.999 > 1 3 O 0.66666666666667 0.16666666666667 0.42341440439466 15.999 > 1 4 O 0.00000000000000 0.50000000000000 0.42341440439466 15.999 > 1 5 O 0.33333333333333 0.50000000000000 0.42341440439466 15.999 > 1 6 O 0.66666666666667 0.50000000000000 0.42341440439466 15.999 > 1 7 O 0.00000000000000 0.83333333333333 0.42341440439466 15.999 > 1 8 O 0.33333333333333 0.83333333333333 0.42341440439466 15.999 > 1 9 O 0.66666666666667 0.83333333333333 0.42341440439466 15.999 > 1 10 O 0.00000000000000 0.16666666666667 0.92341440439466 15.999 > 1 11 O 0.33333333333333 0.16666666666667 0.92341440439466 15.999 > 1 12 O 0.66666666666667 0.16666666666667 0.92341440439466 15.999 > 1 13 O 0.00000000000000 0.50000000000000 0.92341440439466 15.999 > 1 14 O 0.33333333333333 0.50000000000000 0.92341440439466 15.999 > 1 15 O 0.66666666666667 0.50000000000000 0.92341440439466 15.999 > 1 16 O 0.00000000000000 0.83333333333333 0.92341440439466 15.999 > 1 17 O 0.33333333333333 0.83333333333333 0.92341440439466 15.999 > 1 18 O 0.66666666666667 0.83333333333333 0.92341440439466 15.999 > 1 19 O 0.00000000000000 0.16666666666667 0.07658559560534 15.999 > 19 20 O 0.33333333333333 0.16666666666667 0.07658559560534 15.999 > 19 21 O 0.66666666666667 0.16666666666667 0.07658559560534 15.999 > 19 22 O 0.00000000000000 0.50000000000000 0.07658559560534 15.999 > 19 23 O 0.33333333333333 0.50000000000000 0.07658559560534 15.999 > 19 24 O 0.66666666666667 0.50000000000000 0.07658559560534 15.999 > 19 25 O 0.00000000000000 0.83333333333333 0.07658559560534 15.999 > 19 26 O 0.33333333333333 0.83333333333333 0.07658559560534 15.999 > 19 27 O 0.66666666666667 0.83333333333333 0.07658559560534 15.999 > 19 28 O 0.00000000000000 0.16666666666667 0.57658559560534 15.999 > 19 29 O 0.33333333333333 0.16666666666667 0.57658559560534 15.999 > 19 30 O 0.66666666666667 0.16666666666667 0.57658559560534 15.999 > 19 31 O 0.00000000000000 0.50000000000000 0.57658559560534 15.999 > 19 32 O 0.33333333333333 0.50000000000000 0.57658559560534 15.999 > 19 33 O 0.66666666666667 0.50000000000000 0.57658559560534 15.999 > 19 34 O 0.00000000000000 0.83333333333333 0.57658559560534 15.999 > 19 35 O 0.33333333333333 0.83333333333333 0.57658559560534 15.999 > 19 36 O 0.66666666666667 0.83333333333333 0.57658559560534 15.999 > 19 37 O 0.16666666666667 0.00000000000000 0.42341440439466 15.999 > 37 38 O 0.50000000000000 0.00000000000000 0.42341440439466 15.999 > 37 39 O 0.83333333333333 0.00000000000000 0.42341440439466 15.999 > 37 40 O 0.16666666666667 0.33333333333333 0.42341440439466 15.999 > 37 41 O 0.50000000000000 0.33333333333333 0.42341440439466 15.999 > 37 42 O 0.83333333333333 0.33333333333333 0.42341440439466 15.999 > 37 43 O 0.16666666666667 0.66666666666667 0.42341440439466 15.999 > 37 44 O 0.50000000000000 0.66666666666667 0.42341440439466 15.999 > 37 45 O 0.83333333333333 0.66666666666667 0.42341440439466 15.999 > 37 46 O 0.16666666666667 0.00000000000000 0.92341440439466 15.999 > 37 47 O 0.50000000000000 0.00000000000000 0.92341440439466 15.999 > 37 48 O 0.83333333333333 0.00000000000000 0.92341440439466 15.999 > 37 49 O 0.16666666666667 0.33333333333333 0.92341440439466 15.999 > 37 50 O 0.50000000000000 0.33333333333333 0.92341440439466 15.999 > 37 51 O 0.83333333333333 0.33333333333333 0.92341440439466 15.999 > 37 52 O 0.16666666666667 0.66666666666667 0.92341440439466 15.999 > 37 53 O 0.50000000000000 0.66666666666667 0.92341440439466 15.999 > 37 54 O 0.83333333333333 0.66666666666667 0.92341440439466 15.999 > 37 55 O 0.16666666666667 0.00000000000000 0.07658559560534 15.999 > 55 56 O 0.50000000000000 0.00000000000000 0.07658559560534 15.999 > 55 57 O 0.83333333333333 0.00000000000000 0.07658559560534 15.999 > 55 58 O 0.16666666666667 0.33333333333333 0.07658559560534 15.999 > 55 59 O 0.50000000000000 0.33333333333333 0.07658559560534 15.999 > 55 60 O 0.83333333333333 0.33333333333333 0.07658559560534 15.999 > 55 61 O 0.16666666666667 0.66666666666667 0.07658559560534 15.999 > 55 62 O 0.50000000000000 0.66666666666667 0.07658559560534 15.999 > 55 63 O 0.83333333333333 0.66666666666667 0.07658559560534 15.999 > 55 64 O 0.16666666666667 0.00000000000000 0.57658559560534 15.999 > 55 65 O 0.50000000000000 0.00000000000000 0.57658559560534 15.999 > 55 66 O 0.83333333333333 0.00000000000000 0.57658559560534 15.999 > 55 67 O 0.16666666666667 0.33333333333333 0.57658559560534 15.999 > 55 68 O 0.50000000000000 0.33333333333333 0.57658559560534 15.999 > 55 69 O 0.83333333333333 0.33333333333333 0.57658559560534 15.999 > 55 70 O 0.16666666666667 0.66666666666667 0.57658559560534 15.999 > 55 71 O 0.50000000000000 0.66666666666667 0.57658559560534 15.999 > 55 72 O 0.83333333333333 0.66666666666667 0.57658559560534 15.999 > 55 73 Pr 0.00000000000000 0.00000000000000 0.00000000000000 140.908 > 73 74 Pr 0.33333333333333 0.00000000000000 0.00000000000000 140.908 > 73 75 Pr 0.66666666666667 0.00000000000000 0.00000000000000 140.908 > 73 76 Pr 0.00000000000000 0.33333333333333 0.00000000000000 140.908 > 73 77 Pr 0.33333333333333 0.33333333333333 0.00000000000000 140.908 > 73 78 Pr 0.66666666666667 0.33333333333333 0.00000000000000 140.908 > 73 79 Pr 0.00000000000000 0.66666666666667 0.00000000000000 140.908 > 73 80 Pr 0.33333333333333 0.66666666666667 0.00000000000000 140.908 > 73 81 Pr 0.66666666666667 0.66666666666667 0.00000000000000 140.908 > 73 82 Pr 0.00000000000000 0.00000000000000 0.50000000000000 140.908 > 73 83 Pr 0.33333333333333 0.00000000000000 0.50000000000000 140.908 > 73 84 Pr 0.66666666666667 0.00000000000000 0.50000000000000 140.908 > 73 85 Pr 0.00000000000000 0.33333333333333 0.50000000000000 140.908 > 73 86 Pr 0.33333333333333 0.33333333333333 0.50000000000000 140.908 > 73 87 Pr 0.66666666666667 0.33333333333333 0.50000000000000 140.908 > 73 88 Pr 0.00000000000000 0.66666666666667 0.50000000000000 140.908 > 73 89 Pr 0.33333333333333 0.66666666666667 0.50000000000000 140.908 > 73 90 Pr 0.66666666666667 0.66666666666667 0.50000000000000 140.908 > 73 91 Bi 0.16666666666667 0.16666666666667 0.13260970521172 208.980 > 91 92 Bi 0.50000000000000 0.16666666666667 0.13260970521172 208.980 > 91 93 Bi 0.83333333333333 0.16666666666667 0.13260970521172 208.980 > 91 94 Bi 0.16666666666667 0.50000000000000 0.13260970521172 208.980 > 91 95 Bi 0.50000000000000 0.50000000000000 0.13260970521172 208.980 > 91 96 Bi 0.83333333333333 0.50000000000000 0.13260970521172 208.980 > 91 97 Bi 0.16666666666667 0.83333333333333 0.13260970521172 208.980 > 91 98 Bi 0.50000000000000 0.83333333333333 0.13260970521172 208.980 > 91 99 Bi 0.83333333333333 0.83333333333333 0.13260970521172 208.980 > 91 100 Bi 0.16666666666667 0.16666666666667 0.63260970521172 208.980 > 91 101 Bi 0.50000000000000 0.16666666666667 0.63260970521172 208.980 > 91 102 Bi 0.83333333333333 0.16666666666667 0.63260970521172 208.980 > 91 103 Bi 0.16666666666667 0.50000000000000 0.63260970521172 208.980 > 91 104 Bi 0.50000000000000 0.50000000000000 0.63260970521172 208.980 > 91 105 Bi 0.83333333333333 0.50000000000000 0.63260970521172 208.980 > 91 106 Bi 0.16666666666667 0.83333333333333 0.63260970521172 208.980 > 91 107 Bi 0.50000000000000 0.83333333333333 0.63260970521172 208.980 > 91 108 Bi 0.83333333333333 0.83333333333333 0.63260970521172 208.980 > 91 109 Bi 0.16666666666667 0.16666666666667 0.36739029478828 208.980 > 109 110 Bi 0.50000000000000 0.16666666666667 0.36739029478828 208.980 > 109 111 Bi 0.83333333333333 0.16666666666667 0.36739029478828 208.980 > 109 112 Bi 0.16666666666667 0.50000000000000 0.36739029478828 208.980 > 109 113 Bi 0.50000000000000 0.50000000000000 0.36739029478828 208.980 > 109 114 Bi 0.83333333333333 0.50000000000000 0.36739029478828 208.980 > 109 115 Bi 0.16666666666667 0.83333333333333 0.36739029478828 208.980 > 109 116 Bi 0.50000000000000 0.83333333333333 0.36739029478828 208.980 > 109 117 Bi 0.83333333333333 0.83333333333333 0.36739029478828 208.980 > 109 118 Bi 0.16666666666667 0.16666666666667 0.86739029478828 208.980 > 109 119 Bi 0.50000000000000 0.16666666666667 0.86739029478828 208.980 > 109 120 Bi 0.83333333333333 0.16666666666667 0.86739029478828 208.980 > 109 121 Bi 0.16666666666667 0.50000000000000 0.86739029478828 208.980 > 109 122 Bi 0.50000000000000 0.50000000000000 0.86739029478828 208.980 > 109 123 Bi 0.83333333333333 0.50000000000000 0.86739029478828 208.980 > 109 124 Bi 0.16666666666667 0.83333333333333 0.86739029478828 208.980 > 109 125 Bi 0.50000000000000 0.83333333333333 0.86739029478828 208.980 > 109 126 Bi 0.83333333333333 0.83333333333333 0.86739029478828 208.980 > 109 127 I 0.00000000000000 0.00000000000000 0.25000000000000 126.904 > 127 128 I 0.33333333333333 0.00000000000000 0.25000000000000 126.904 > 127 129 I 0.66666666666667 0.00000000000000 0.25000000000000 126.904 > 127 130 I 0.00000000000000 0.33333333333333 0.25000000000000 126.904 > 127 131 I 0.33333333333333 0.33333333333333 0.25000000000000 126.904 > 127 132 I 0.66666666666667 0.33333333333333 0.25000000000000 126.904 > 127 133 I 0.00000000000000 0.66666666666667 0.25000000000000 126.904 > 127 134 I 0.33333333333333 0.66666666666667 0.25000000000000 126.904 > 127 135 I 0.66666666666667 0.66666666666667 0.25000000000000 126.904 > 127 136 I 0.00000000000000 0.00000000000000 0.75000000000000 126.904 > 127 137 I 0.33333333333333 0.00000000000000 0.75000000000000 126.904 > 127 138 I 0.66666666666667 0.00000000000000 0.75000000000000 126.904 > 127 139 I 0.00000000000000 0.33333333333333 0.75000000000000 126.904 > 127 140 I 0.33333333333333 0.33333333333333 0.75000000000000 126.904 > 127 141 I 0.66666666666667 0.33333333333333 0.75000000000000 126.904 > 127 142 I 0.00000000000000 0.66666666666667 0.75000000000000 126.904 > 127 143 I 0.33333333333333 0.66666666666667 0.75000000000000 126.904 > 127 144 I 0.66666666666667 0.66666666666667 0.75000000000000 126.904 > 127----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 8.1113395 0.0000000 0.0000000 0.0000000 8.1113395 0.0000000 0.0000000 0.0000000 6.0404139-------------------------- Born effective charges -------------------------- 1 O -4.1969544 0.0000000 0.0000000 0.0000000 -2.2400318 0.0000000 0.0000000 0.0000000 -2.5036145 2 O -4.1969544 0.0000000 0.0000000 0.0000000 -2.2400318 0.0000000 0.0000000 0.0000000 -2.5036145 3 O -2.2400318 0.0000000 0.0000000 0.0000000 -4.1969544 0.0000000 0.0000000 0.0000000 -2.5036145 4 O -2.2400318 0.0000000 0.0000000 0.0000000 -4.1969544 0.0000000 0.0000000 0.0000000 -2.5036145 5 Pr 3.8338270 0.0000000 0.0000000 0.0000000 3.8338270 0.0000000 0.0000000 0.0000000 6.0504693 6 Bi 5.6556420 0.0000000 0.0000000 0.0000000 5.6556420 0.0000000 0.0000000 0.0000000 2.8351773 7 Bi 5.6556420 0.0000000 0.0000000 0.0000000 5.6556420 0.0000000 0.0000000 0.0000000 2.8351773 8 I -2.2711384 0.0000000 0.0000000 0.0000000 -2.2711384 0.0000000 0.0000000 0.0000000 -1.7063657----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: 0.00000000 (zxx) 0.00000000 (zxx) 0.00000000 (zxx)Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- 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 ... [ 13 13 5 ]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: 0.78, Number of G-points: 299, Lambda: 0.22Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/84) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84Calculating 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 1.672 ( 0.000 0.000 0.000) 0.000 1.672 ( 0.000 0.000 0.000) 0.000 1.742 ( 0.000 0.000 0.000) 0.000 1.742 ( 0.000 0.000 0.000) 0.000 2.131 ( 0.000 0.000 0.000) 0.000 3.217 ( 0.000 0.000 0.000) 0.000 3.217 ( 0.000 0.000 0.000) 0.000 3.406 ( 0.000 0.000 0.000) 0.000 5.831 ( 0.000 0.000 0.000) 0.000 8.140 ( 0.000 0.000 0.000) 0.000 8.140 ( 0.000 0.000 0.000) 0.000 8.511 ( 0.000 0.000 0.000) 0.000 8.511 ( 0.000 0.000 0.000) 0.000 9.092 ( 0.000 0.000 0.000) 0.000 11.582 ( 0.000 0.000 0.000) 0.000 11.880 ( 0.000 0.000 0.000) 0.000 12.635 ( 0.000 0.000 0.000) 0.000 12.635 ( 0.000 0.000 0.000) 0.000 12.963 ( 0.000 0.000 0.000) 0.000 12.963 ( 0.000 0.000 0.000) 0.000 15.103 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/84) =======================q-point: ( 0.08 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.279 ( 16.705 0.000 0.000) 16.705 0.546 ( 26.842 0.000 0.000) 26.842 0.832 ( 41.749 0.000 0.000) 41.749 1.678 ( 0.662 0.000 0.000) 0.662 1.767 ( 2.513 0.000 0.000) 2.513 1.823 ( 6.567 0.000 0.000) 6.567 2.112 ( 4.790 0.000 0.000) 4.790 2.167 ( 4.555 0.000 0.000) 4.555 3.213 ( -0.406 0.000 0.000) 0.406 3.233 ( -4.137 0.000 0.000) 4.137 3.620 ( 16.343 0.000 0.000) 16.343 5.718 ( -10.447 0.000 0.000) 10.447 8.257 ( 11.896 0.000 0.000) 11.896 8.600 ( 6.325 0.000 0.000) 6.325 8.616 ( 10.650 0.000 0.000) 10.650 9.094 ( 1.999 0.000 0.000) 1.999 11.485 ( 1.931 0.000 0.000) 1.931 11.614 ( 2.672 0.000 0.000) 2.672 11.854 ( -2.361 0.000 0.000) 2.361 12.608 ( -2.778 0.000 0.000) 2.778 12.924 ( -4.006 0.000 0.000) 4.006 13.022 ( 6.086 0.000 0.000) 6.086 14.511 ( -1.061 0.000 0.000) 1.061 15.037 ( -6.540 0.000 0.000) 6.540======================= Grid point 2 (3/84) =======================q-point: ( 0.15 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.646 ( 20.646 0.000 0.000) 20.646 1.017 ( 21.403 0.000 0.000) 21.403 1.588 ( 35.295 0.000 0.000) 35.295 1.700 ( 1.720 0.000 0.000) 1.720 1.830 ( 3.717 0.000 0.000) 3.717 1.913 ( 2.165 0.000 0.000) 2.165 2.229 ( 6.666 0.000 0.000) 6.666 2.343 ( 13.189 0.000 0.000) 13.189 3.194 ( 0.657 0.000 0.000) 0.657 3.201 ( -0.839 0.000 0.000) 0.839 4.000 ( 22.203 0.000 0.000) 22.203 5.487 ( -12.034 0.000 0.000) 12.034 8.586 ( 21.629 0.000 0.000) 21.629 8.600 ( -7.495 0.000 0.000) 7.495 8.912 ( 19.475 0.000 0.000) 19.475 9.276 ( 16.910 0.000 0.000) 16.910 11.514 ( 0.222 0.000 0.000) 0.222 11.648 ( -0.038 0.000 0.000) 0.038 11.816 ( -0.610 0.000 0.000) 0.610 12.527 ( -5.599 0.000 0.000) 5.599 12.808 ( -7.935 0.000 0.000) 7.935 13.193 ( 11.207 0.000 0.000) 11.207 14.478 ( -2.371 0.000 0.000) 2.371 14.866 ( -10.566 0.000 0.000) 10.566======================= Grid point 3 (4/84) =======================q-point: ( 0.23 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.059 ( 21.612 0.000 0.000) 21.612 1.357 ( 13.299 0.000 0.000) 13.299 1.754 ( 4.241 0.000 0.000) 4.241 1.902 ( 3.522 0.000 0.000) 3.522 1.931 ( 0.384 0.000 0.000) 0.384 2.142 ( 19.661 0.000 0.000) 19.661 2.358 ( 7.422 0.000 0.000) 7.422 2.617 ( 13.643 0.000 0.000) 13.643 3.181 ( -1.227 0.000 0.000) 1.227 3.296 ( 10.917 0.000 0.000) 10.917 4.451 ( 23.614 0.000 0.000) 23.614 5.288 ( -8.064 0.000 0.000) 8.064 8.373 ( -14.370 0.000 0.000) 14.370 9.069 ( 27.497 0.000 0.000) 27.497 9.350 ( 25.236 0.000 0.000) 25.236 9.664 ( 21.361 0.000 0.000) 21.361 11.481 ( -3.117 0.000 0.000) 3.117 11.602 ( -4.504 0.000 0.000) 4.504 11.848 ( 3.370 0.000 0.000) 3.370 12.391 ( -8.461 0.000 0.000) 8.461 12.618 ( -11.700 0.000 0.000) 11.700 13.426 ( 12.015 0.000 0.000) 12.015 14.418 ( -3.919 0.000 0.000) 3.919 14.648 ( -11.435 0.000 0.000) 11.435======================= Grid point 4 (5/84) =======================q-point: ( 0.31 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.469 ( 20.434 0.000 0.000) 20.434 1.529 ( 5.083 0.000 0.000) 5.083 1.868 ( 6.997 0.000 0.000) 6.997 1.943 ( 1.038 0.000 0.000) 1.038 1.962 ( 2.594 0.000 0.000) 2.594 2.308 ( 1.418 0.000 0.000) 1.418 2.547 ( 9.465 0.000 0.000) 9.465 2.835 ( 8.407 0.000 0.000) 8.407 3.155 ( -1.394 0.000 0.000) 1.394 3.608 ( 19.525 0.000 0.000) 19.525 4.885 ( 20.614 0.000 0.000) 20.614 5.181 ( -3.133 0.000 0.000) 3.133 8.086 ( -14.473 0.000 0.000) 14.473 9.621 ( 28.682 0.000 0.000) 28.682 9.866 ( 27.466 0.000 0.000) 27.466 10.058 ( 18.564 0.000 0.000) 18.564 11.423 ( -2.296 0.000 0.000) 2.296 11.491 ( -6.371 0.000 0.000) 6.371 11.918 ( 3.323 0.000 0.000) 3.323 12.201 ( -11.128 0.000 0.000) 11.128 12.358 ( -15.091 0.000 0.000) 15.091 13.633 ( 8.893 0.000 0.000) 8.893 14.326 ( -5.629 0.000 0.000) 5.629 14.443 ( -9.186 0.000 0.000) 9.186======================= Grid point 5 (6/84) =======================q-point: ( 0.38 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.588 ( 1.680 0.000 0.000) 1.680 1.819 ( 13.703 0.000 0.000) 13.703 1.984 ( 4.291 0.000 0.000) 4.291 1.994 ( 5.404 0.000 0.000) 5.404 2.002 ( 1.507 0.000 0.000) 1.507 2.301 ( -1.203 0.000 0.000) 1.203 2.684 ( 4.936 0.000 0.000) 4.936 2.937 ( 2.254 0.000 0.000) 2.254 3.129 ( -1.152 0.000 0.000) 1.152 3.972 ( 16.369 0.000 0.000) 16.369 5.153 ( -0.264 0.000 0.000) 0.264 5.225 ( 13.990 0.000 0.000) 13.990 7.839 ( -10.456 0.000 0.000) 10.456 10.146 ( 24.564 0.000 0.000) 24.564 10.361 ( 12.300 0.000 0.000) 12.300 10.388 ( 25.753 0.000 0.000) 25.753 11.375 ( -5.121 0.000 0.000) 5.121 11.400 ( -0.210 0.000 0.000) 0.210 11.964 ( 1.426 0.000 0.000) 1.426 11.969 ( -12.358 0.000 0.000) 12.358 12.041 ( -17.189 0.000 0.000) 17.189 13.765 ( 4.817 0.000 0.000) 4.817 14.205 ( -6.190 0.000 0.000) 6.190 14.309 ( -4.797 0.000 0.000) 4.797======================= Grid point 6 (7/84) =======================q-point: ( 0.46 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.607 ( 0.432 0.000 0.000) 0.432 1.936 ( 1.382 0.000 0.000) 1.382 2.021 ( 0.486 0.000 0.000) 0.486 2.066 ( 1.913 0.000 0.000) 1.913 2.130 ( 6.414 0.000 0.000) 6.414 2.281 ( -0.644 0.000 0.000) 0.644 2.746 ( 1.572 0.000 0.000) 1.572 2.945 ( -0.525 0.000 0.000) 0.525 3.113 ( -0.454 0.000 0.000) 0.454 4.197 ( 6.179 0.000 0.000) 6.179 5.155 ( 0.188 0.000 0.000) 0.188 5.411 ( 4.946 0.000 0.000) 4.946 7.698 ( -3.790 0.000 0.000) 3.790 10.515 ( 11.480 0.000 0.000) 11.480 10.523 ( 4.285 0.000 0.000) 4.285 10.810 ( 14.925 0.000 0.000) 14.925 11.305 ( -1.917 0.000 0.000) 1.917 11.405 ( 0.364 0.000 0.000) 0.364 11.735 ( -11.876 0.000 0.000) 11.876 11.762 ( -7.126 0.000 0.000) 7.126 11.978 ( 0.178 0.000 0.000) 0.178 13.824 ( 1.441 0.000 0.000) 1.441 14.115 ( -2.548 0.000 0.000) 2.548 14.248 ( -1.552 0.000 0.000) 1.552======================= Grid point 14 (8/84) =======================q-point: ( 0.08 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.407 ( 12.509 12.509 0.000) 17.690 0.552 ( 13.936 13.936 0.000) 19.709 1.229 ( 26.907 26.907 0.000) 38.053 1.720 ( 2.694 2.694 0.000) 3.810 1.805 ( 2.642 2.642 0.000) 3.736 1.906 ( 7.916 7.916 0.000) 11.195 2.184 ( 6.677 6.677 0.000) 9.442 2.185 ( 2.801 2.801 0.000) 3.961 3.121 ( -5.143 -5.143 0.000) 7.273 3.397 ( 8.939 8.939 0.000) 12.642 3.661 ( 8.024 8.024 0.000) 11.348 5.636 ( -7.943 -7.943 0.000) 11.233 8.169 ( 1.304 1.304 0.000) 1.845 8.401 ( -5.648 -5.648 0.000) 7.987 8.961 ( 18.762 18.762 0.000) 26.533 9.061 ( -1.765 -1.765 0.000) 2.496 11.577 ( 5.417 5.417 0.000) 7.661 11.660 ( 4.003 4.003 0.000) 5.661 11.782 ( -5.230 -5.230 0.000) 7.396 12.528 ( -5.377 -5.377 0.000) 7.604 12.825 ( -7.078 -7.078 0.000) 10.009 13.139 ( 8.922 8.922 0.000) 12.617 14.619 ( 4.187 4.187 0.000) 5.921 14.988 ( -4.689 -4.689 0.000) 6.632======================= Grid point 15 (9/84) =======================q-point: ( 0.15 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.723 ( 19.066 8.180 0.000) 20.746 0.961 ( 23.405 -1.097 0.000) 23.431 1.671 ( 11.949 9.335 0.000) 15.163 1.824 ( 13.834 6.610 0.000) 15.332 1.861 ( 3.015 2.112 0.000) 3.681 2.024 ( 2.908 11.397 0.000) 11.762 2.337 ( 13.029 -0.543 0.000) 13.040 2.341 ( 8.761 11.244 0.000) 14.254 3.050 ( -1.821 -4.539 0.000) 4.891 3.487 ( 2.713 18.652 0.000) 18.848 3.981 ( 22.061 -1.288 0.000) 22.099 5.447 ( -10.566 -4.182 0.000) 11.363 8.362 ( -0.324 -16.778 0.000) 16.781 8.371 ( 17.823 -15.320 0.000) 23.502 8.973 ( -2.220 1.337 0.000) 2.591 9.393 ( 22.068 10.171 0.000) 24.299 11.584 ( -5.523 2.626 0.000) 6.116 11.727 ( 1.896 7.370 0.000) 7.610 11.755 ( 3.580 -3.211 0.000) 4.809 12.416 ( -6.586 -8.933 0.000) 11.098 12.670 ( -8.957 -11.375 0.000) 14.478 13.345 ( 12.147 12.669 0.000) 17.551 14.625 ( -2.737 7.736 0.000) 8.206 14.872 ( -6.836 2.947 0.000) 7.444======================= Grid point 16 (10/84) =======================q-point: ( 0.23 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.115 ( 20.930 6.095 0.000) 21.799 1.366 ( 17.194 0.889 0.000) 17.217 1.771 ( 4.005 4.028 0.000) 5.681 1.912 ( 2.036 1.072 0.000) 2.301 2.060 ( 1.871 12.126 0.000) 12.269 2.152 ( 14.118 0.040 0.000) 14.118 2.494 ( 6.727 11.598 0.000) 13.408 2.616 ( 14.036 0.017 0.000) 14.036 3.056 ( 2.041 -4.210 0.000) 4.679 3.576 ( 7.758 20.143 0.000) 21.586 4.438 ( 24.074 -1.007 0.000) 24.095 5.262 ( -7.917 -2.740 0.000) 8.378 8.289 ( -8.433 -9.929 0.000) 13.027 8.803 ( 25.697 -23.326 0.000) 34.705 9.051 ( 11.243 -18.401 0.000) 21.564 9.812 ( 20.770 5.795 0.000) 21.563 11.453 ( -6.766 -5.662 0.000) 8.822 11.716 ( -3.013 10.585 0.000) 11.005 11.838 ( 3.702 0.773 0.000) 3.782 12.268 ( -8.571 -10.277 0.000) 13.382 12.476 ( -11.120 -12.709 0.000) 16.887 13.589 ( 12.436 14.597 0.000) 19.176 14.540 ( -5.450 3.904 0.000) 6.704 14.735 ( -7.200 13.669 0.000) 15.450======================= Grid point 17 (11/84) =======================q-point: ( 0.31 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.517 ( 20.166 5.246 0.000) 20.837 1.595 ( 6.593 6.213 0.000) 9.059 1.885 ( 7.674 2.466 0.000) 8.061 1.943 ( 1.457 0.682 0.000) 1.609 2.106 ( 2.700 12.928 0.000) 13.207 2.323 ( 4.025 0.771 0.000) 4.098 2.611 ( 5.678 6.112 0.000) 8.343 2.841 ( 8.642 0.716 0.000) 8.671 3.094 ( 1.295 -3.291 0.000) 3.536 3.804 ( 15.007 17.266 0.000) 22.877 4.881 ( 20.967 -0.291 0.000) 20.969 5.152 ( -3.406 -2.985 0.000) 4.528 8.073 ( -12.394 -1.962 0.000) 12.549 9.333 ( 28.342 -26.954 0.000) 39.113 9.367 ( 19.801 -34.352 0.000) 39.651 10.175 ( 16.062 -1.500 0.000) 16.132 11.342 ( -4.614 -10.535 0.000) 11.501 11.624 ( -5.968 10.932 0.000) 12.455 11.851 ( -4.205 -5.213 0.000) 6.698 12.112 ( -5.868 -6.720 0.000) 8.922 12.246 ( -12.283 -9.432 0.000) 15.487 13.804 ( 9.357 15.786 0.000) 18.351 14.434 ( -5.140 2.623 0.000) 5.770 14.597 ( -6.923 20.533 0.000) 21.668======================= Grid point 18 (12/84) =======================q-point: ( 0.38 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.667 ( 1.887 7.680 0.000) 7.908 1.858 ( 12.374 4.219 0.000) 13.074 1.991 ( 5.509 1.679 0.000) 5.760 2.027 ( 6.149 3.580 0.000) 7.115 2.156 ( 2.266 13.871 0.000) 14.055 2.351 ( -0.119 4.289 0.000) 4.291 2.710 ( 4.209 2.847 0.000) 5.082 2.943 ( 2.135 0.836 0.000) 2.293 3.104 ( -0.058 -1.971 0.000) 1.972 4.098 ( 13.787 12.283 0.000) 18.465 5.119 ( -0.392 -3.436 0.000) 3.458 5.226 ( 14.205 0.203 0.000) 14.207 7.852 ( -9.658 1.070 0.000) 9.717 9.772 ( 21.130 -39.862 0.000) 45.116 9.874 ( 26.737 -26.452 0.000) 37.611 10.407 ( 7.072 -12.856 0.000) 14.673 11.271 ( -3.118 -17.896 0.000) 18.166 11.501 ( -6.324 6.391 0.000) 8.991 11.656 ( -13.781 -12.866 0.000) 18.853 12.022 ( -10.004 0.959 0.000) 10.050 12.066 ( -0.265 -1.018 0.000) 1.052 13.945 ( 5.241 16.753 0.000) 17.554 14.352 ( -3.191 4.521 0.000) 5.534 14.475 ( -5.408 23.509 0.000) 24.123======================= Grid point 19 (13/84) =======================q-point: ( 0.46 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.688 ( 0.475 7.902 0.000) 7.916 1.948 ( 1.002 1.094 0.000) 1.484 2.108 ( 2.100 4.354 0.000) 4.834 2.152 ( 4.805 10.499 0.000) 11.546 2.198 ( 2.872 9.306 0.000) 9.739 2.343 ( -0.343 5.768 0.000) 5.778 2.766 ( 1.531 2.317 0.000) 2.777 2.947 ( -0.728 0.388 0.000) 0.825 3.100 ( -0.182 -1.293 0.000) 1.306 4.292 ( 5.400 9.528 0.000) 10.952 5.121 ( 0.187 -3.549 0.000) 3.554 5.415 ( 5.020 0.453 0.000) 5.041 7.720 ( -3.576 2.099 0.000) 4.146 10.145 ( 15.756 -34.474 0.000) 37.904 10.312 ( 15.506 -20.026 0.000) 25.328 10.425 ( -4.949 -30.974 0.000) 31.367 11.187 ( -5.651 -38.393 0.000) 38.807 11.404 ( -2.971 1.226 0.000) 3.214 11.430 ( -6.495 -4.532 0.000) 7.920 11.886 ( -3.690 13.721 0.000) 14.208 12.066 ( 0.041 -0.413 0.000) 0.415 14.010 ( 1.615 17.352 0.000) 17.427 14.311 ( -1.002 6.350 0.000) 6.429 14.400 ( -2.110 24.745 0.000) 24.835======================= Grid point 28 (14/84) =======================q-point: ( 0.15 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.958 ( 15.566 15.566 0.000) 22.014 1.088 ( 13.999 13.999 0.000) 19.797 1.887 ( 5.739 5.739 0.000) 8.117 1.903 ( 2.156 2.156 0.000) 3.049 1.910 ( 9.251 9.251 0.000) 13.083 2.299 ( 11.772 11.772 0.000) 16.648 2.339 ( 4.970 4.970 0.000) 7.028 2.569 ( 9.326 9.326 0.000) 13.189 3.021 ( 1.608 1.608 0.000) 2.274 3.863 ( 14.433 14.433 0.000) 20.411 4.019 ( 11.033 11.033 0.000) 15.602 5.331 ( -7.367 -7.367 0.000) 10.419 8.092 ( -9.877 -9.877 0.000) 13.968 8.203 ( -0.263 -0.263 0.000) 0.372 8.929 ( -5.488 -5.488 0.000) 7.761 9.610 ( 11.796 11.796 0.000) 16.683 11.463 ( -11.283 -11.283 0.000) 15.957 11.814 ( 5.493 5.493 0.000) 7.768 11.882 ( 7.186 7.186 0.000) 10.163 12.237 ( -9.313 -9.313 0.000) 13.171 12.424 ( -13.519 -13.519 0.000) 19.118 13.623 ( 15.412 15.412 0.000) 21.796 14.631 ( -4.084 -4.084 0.000) 5.776 14.997 ( 6.285 6.285 0.000) 8.888======================= Grid point 29 (15/84) =======================q-point: ( 0.23 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.299 ( 19.118 12.757 0.000) 22.984 1.429 ( 18.935 6.876 0.000) 20.144 1.925 ( 1.883 10.783 0.000) 10.946 1.939 ( 1.444 1.556 0.000) 2.123 2.147 ( 11.441 -0.230 0.000) 11.443 2.344 ( 2.148 15.399 0.000) 15.548 2.633 ( 15.370 2.649 0.000) 15.596 2.674 ( 2.833 5.049 0.000) 5.789 3.078 ( 2.796 6.098 0.000) 6.708 4.013 ( 7.637 24.190 0.000) 25.367 4.433 ( 24.578 1.264 0.000) 24.610 5.182 ( -7.380 -5.379 0.000) 9.132 7.986 ( -1.918 -18.703 0.000) 18.801 8.350 ( 14.281 -20.006 0.000) 24.581 8.795 ( -6.926 -9.311 0.000) 11.605 9.837 ( 11.145 -1.789 0.000) 11.288 11.234 ( -11.727 -15.266 0.000) 19.250 11.880 ( -0.067 1.915 0.000) 1.916 11.938 ( -4.310 9.622 0.000) 10.543 12.059 ( -8.281 -10.834 0.000) 13.636 12.190 ( -7.765 -14.933 0.000) 16.832 13.918 ( 14.437 18.129 0.000) 23.175 14.546 ( -3.929 -0.695 0.000) 3.990 15.059 ( 0.328 15.381 0.000) 15.384======================= Grid point 30 (16/84) =======================q-point: ( 0.31 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.678 ( 19.319 11.140 0.000) 22.300 1.741 ( 11.393 8.555 0.000) 14.247 1.963 ( 1.456 1.385 0.000) 2.010 1.990 ( 5.742 8.498 0.000) 10.256 2.330 ( 7.250 0.252 0.000) 7.255 2.405 ( 3.919 16.276 0.000) 16.741 2.725 ( 3.014 4.167 0.000) 5.143 2.879 ( 9.403 3.959 0.000) 10.202 3.101 ( -0.218 4.427 0.000) 4.433 4.200 ( 11.081 22.474 0.000) 25.057 4.887 ( 21.487 1.361 0.000) 21.530 5.067 ( -4.198 -5.719 0.000) 7.094 7.956 ( -2.875 -12.045 0.000) 12.383 8.718 ( 23.020 -33.113 0.000) 40.329 8.740 ( 3.279 -26.877 0.000) 27.076 10.012 ( 5.888 -12.954 0.000) 14.230 11.013 ( -11.402 -21.233 0.000) 24.101 11.707 ( -15.708 -8.034 0.000) 17.644 11.744 ( -12.402 -6.578 0.000) 14.039 11.981 ( -1.023 -7.288 0.000) 7.360 12.149 ( 0.467 3.771 0.000) 3.800 14.164 ( 10.732 19.885 0.000) 22.597 14.491 ( -1.637 4.032 0.000) 4.352 15.027 ( -3.123 20.825 0.000) 21.058======================= Grid point 31 (17/84) =======================q-point: ( 0.38 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.861 ( 2.665 11.648 0.000) 11.949 1.944 ( 3.671 3.132 0.000) 4.826 2.082 ( 14.591 8.805 0.000) 17.042 2.135 ( 7.286 7.474 0.000) 10.438 2.428 ( 3.122 3.160 0.000) 4.442 2.481 ( 3.497 17.999 0.000) 18.335 2.793 ( 3.675 5.068 0.000) 6.260 2.985 ( 1.755 4.382 0.000) 4.721 3.086 ( -1.067 0.949 0.000) 1.428 4.410 ( 9.823 19.011 0.000) 21.399 5.021 ( -0.878 -6.722 0.000) 6.779 5.241 ( 14.523 1.521 0.000) 14.602 7.859 ( -6.126 -1.257 0.000) 6.253 8.944 ( 16.856 -43.218 0.000) 46.388 9.218 ( 28.091 -38.357 0.000) 47.544 10.022 ( -5.762 -23.701 0.000) 24.391 10.761 ( -15.902 -29.789 0.000) 33.767 11.424 ( -12.037 -13.645 0.000) 18.195 11.490 ( -12.104 -7.906 0.000) 14.457 11.966 ( -0.661 -9.009 0.000) 9.033 12.161 ( 0.599 11.158 0.000) 11.174 14.328 ( 6.178 21.014 0.000) 21.904 14.478 ( -0.005 8.319 0.000) 8.319 14.959 ( -3.468 23.872 0.000) 24.122======================= Grid point 32 (18/84) =======================q-point: ( 0.46 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.888 ( 0.599 12.118 0.000) 12.133 1.971 ( 0.500 1.222 0.000) 1.320 2.232 ( 2.513 8.273 0.000) 8.646 2.335 ( 8.586 10.796 0.000) 13.794 2.463 ( 0.733 5.530 0.000) 5.579 2.526 ( 0.841 19.968 0.000) 19.986 2.850 ( 1.768 6.562 0.000) 6.796 2.974 ( -1.552 3.306 0.000) 3.652 3.068 ( -0.572 -1.711 0.000) 1.804 4.549 ( 3.934 16.474 0.000) 16.938 5.017 ( 0.132 -7.106 0.000) 7.107 5.433 ( 5.125 1.601 0.000) 5.369 7.764 ( -2.854 1.771 0.000) 3.359 9.331 ( 20.901 -46.700 0.000) 51.164 9.774 ( 27.612 -34.743 0.000) 44.379 9.786 ( -16.993 -32.839 0.000) 36.975 10.372 ( -23.210 -40.482 0.000) 46.664 11.272 ( -3.674 -14.109 0.000) 14.580 11.327 ( -4.266 -8.138 0.000) 9.188 11.957 ( -0.274 -10.255 0.000) 10.259 12.169 ( 0.262 13.859 0.000) 13.862 14.406 ( 1.961 21.607 0.000) 21.696 14.482 ( 0.214 10.783 0.000) 10.785 14.908 ( -1.452 25.263 0.000) 25.305======================= Grid point 42 (19/84) =======================q-point: ( 0.23 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.592 ( 16.970 16.970 0.000) 23.999 1.643 ( 14.431 14.431 0.000) 20.408 1.966 ( 1.266 1.266 0.000) 1.791 2.140 ( 7.001 7.001 0.000) 9.900 2.158 ( 5.112 5.112 0.000) 7.229 2.562 ( 6.416 6.416 0.000) 9.073 2.725 ( 1.840 1.840 0.000) 2.602 2.784 ( 13.042 13.042 0.000) 18.444 3.197 ( 4.043 4.043 0.000) 5.718 4.461 ( 15.792 15.792 0.000) 22.333 4.533 ( 14.801 14.801 0.000) 20.932 5.060 ( -6.868 -6.868 0.000) 9.713 7.685 ( -10.359 -10.359 0.000) 14.650 8.100 ( -5.086 -5.086 0.000) 7.193 8.606 ( -11.391 -11.391 0.000) 16.109 9.797 ( -1.735 -1.735 0.000) 2.454 10.916 ( -16.979 -16.979 0.000) 24.011 11.783 ( -19.571 -19.571 0.000) 27.677 11.841 ( -10.696 -10.696 0.000) 15.126 11.877 ( -3.750 -3.750 0.000) 5.304 12.178 ( 7.482 7.482 0.000) 10.581 14.257 ( 16.290 16.290 0.000) 23.038 14.548 ( 1.260 1.260 0.000) 1.782 15.278 ( 7.186 7.186 0.000) 10.163======================= Grid point 43 (20/84) =======================q-point: ( 0.31 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.919 ( 12.497 10.835 0.000) 16.540 1.932 ( 13.517 11.363 0.000) 17.659 2.008 ( 6.990 5.741 0.000) 9.046 2.186 ( 3.465 10.683 0.000) 11.231 2.344 ( 8.685 1.485 0.000) 8.811 2.669 ( 5.513 10.024 0.000) 11.440 2.777 ( 3.758 2.182 0.000) 4.345 3.032 ( 10.671 12.149 0.000) 16.170 3.215 ( -1.688 5.521 0.000) 5.773 4.643 ( 8.722 22.660 0.000) 24.280 4.936 ( -5.469 -7.641 0.000) 9.397 4.946 ( 20.898 4.881 0.000) 21.461 7.617 ( 3.150 -19.188 0.000) 19.445 8.157 ( 10.801 -22.743 0.000) 25.178 8.360 ( -12.799 -15.145 0.000) 19.829 9.754 ( -3.952 -12.214 0.000) 12.838 10.582 ( -17.809 -22.560 0.000) 28.742 11.383 ( -20.507 -22.085 0.000) 30.137 11.593 ( -14.536 -8.542 0.000) 16.860 11.792 ( -4.675 -12.983 0.000) 13.799 12.297 ( 4.665 8.183 0.000) 9.419 14.532 ( 11.844 17.386 0.000) 21.037 14.594 ( 3.258 6.475 0.000) 7.248 15.354 ( 1.264 12.655 0.000) 12.718======================= Grid point 44 (21/84) =======================q-point: ( 0.38 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.983 ( 0.861 1.451 0.000) 1.688 2.096 ( 3.717 12.240 0.000) 12.792 2.306 ( 7.727 9.588 0.000) 12.314 2.311 ( 16.904 13.997 0.000) 21.947 2.479 ( 5.198 2.697 0.000) 5.856 2.773 ( 4.823 10.877 0.000) 11.899 2.869 ( 5.534 2.681 0.000) 6.149 3.156 ( -3.893 5.757 0.000) 6.950 3.163 ( 2.620 14.574 0.000) 14.807 4.801 ( 7.106 20.588 0.000) 21.780 4.863 ( -1.965 -9.362 0.000) 9.566 5.292 ( 14.230 3.819 0.000) 14.734 7.742 ( 5.693 -12.908 0.000) 14.108 8.202 ( 0.702 -30.478 0.000) 30.486 8.503 ( 24.180 -32.867 0.000) 40.803 9.585 ( -14.637 -19.579 0.000) 24.445 10.199 ( -22.640 -27.581 0.000) 35.683 11.042 ( -13.448 -24.937 0.000) 28.332 11.304 ( -13.972 -11.289 0.000) 17.963 11.716 ( -2.975 -16.929 0.000) 17.189 12.364 ( 2.420 8.926 0.000) 9.248 14.661 ( 3.291 10.255 0.000) 10.770 14.712 ( 6.812 17.966 0.000) 19.214 15.350 ( -1.090 16.171 0.000) 16.207======================= Grid point 45 (22/84) =======================q-point: ( 0.46 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.994 ( 0.307 1.186 0.000) 1.225 2.132 ( 0.732 12.524 0.000) 12.546 2.416 ( 2.996 10.128 0.000) 10.562 2.545 ( 1.684 3.639 0.000) 4.009 2.577 ( 8.776 13.938 0.000) 16.471 2.838 ( 1.607 9.892 0.000) 10.022 2.978 ( 5.386 3.137 0.000) 6.233 3.075 ( -4.522 5.317 0.000) 6.980 3.156 ( -1.784 17.218 0.000) 17.310 4.848 ( -0.084 -10.248 0.000) 10.249 4.900 ( 2.782 18.987 0.000) 19.190 5.481 ( 5.020 3.310 0.000) 6.013 7.748 ( -1.978 -4.824 0.000) 5.214 8.438 ( 17.084 -43.195 0.000) 46.451 9.052 ( 30.843 -36.259 0.000) 47.603 9.220 ( -18.853 -23.883 0.000) 30.428 9.688 ( -29.425 -30.447 0.000) 42.342 10.880 ( -3.690 -25.955 0.000) 26.215 11.107 ( -5.450 -14.284 0.000) 15.288 11.678 ( -0.953 -18.468 0.000) 18.492 12.394 ( 0.768 9.224 0.000) 9.256 14.709 ( 1.356 12.158 0.000) 12.233 14.798 ( 2.175 18.227 0.000) 18.356 15.330 ( -0.707 17.839 0.000) 17.853======================= Grid point 56 (23/84) =======================q-point: ( 0.31 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.990 ( 1.129 1.129 0.000) 1.597 2.167 ( 11.724 11.724 0.000) 16.581 2.276 ( 16.950 16.950 0.000) 23.970 2.350 ( 4.807 4.807 0.000) 6.798 2.421 ( 7.756 7.756 0.000) 10.969 2.823 ( 6.857 6.857 0.000) 9.697 2.832 ( 3.699 3.699 0.000) 5.231 3.279 ( 1.038 1.038 0.000) 1.468 3.294 ( 13.088 13.088 0.000) 18.509 4.784 ( -7.481 -7.481 0.000) 10.579 5.039 ( 13.508 13.508 0.000) 19.104 5.081 ( 12.697 12.697 0.000) 17.957 7.355 ( -5.870 -5.870 0.000) 8.301 7.895 ( -3.459 -3.459 0.000) 4.891 8.061 ( -16.190 -16.190 0.000) 22.897 9.551 ( -9.781 -9.781 0.000) 13.832 10.151 ( -22.125 -22.125 0.000) 31.290 10.913 ( -25.124 -25.124 0.000) 35.531 11.418 ( -11.595 -11.595 0.000) 16.398 11.486 ( -15.700 -15.700 0.000) 22.203 12.426 ( 5.100 5.100 0.000) 7.213 14.731 ( 7.208 7.208 0.000) 10.194 14.822 ( 12.375 12.375 0.000) 17.501 15.525 ( 5.487 5.487 0.000) 7.759======================= Grid point 57 (24/84) =======================q-point: ( 0.38 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.007 ( 0.665 1.036 0.000) 1.232 2.321 ( 3.703 10.644 0.000) 11.270 2.456 ( 6.682 4.506 0.000) 8.059 2.575 ( 7.043 8.274 0.000) 10.866 2.602 ( 15.943 15.529 0.000) 22.256 2.915 ( 4.479 2.391 0.000) 5.077 2.940 ( 4.825 7.714 0.000) 9.098 3.269 ( -1.597 5.194 0.000) 5.434 3.489 ( 6.365 17.114 0.000) 18.259 4.668 ( -4.051 -10.395 0.000) 11.157 5.180 ( 5.452 17.945 0.000) 18.755 5.382 ( 13.132 5.196 0.000) 14.123 7.412 ( 11.018 -15.401 0.000) 18.937 7.763 ( -13.279 -18.709 0.000) 22.942 8.031 ( 16.942 -14.193 0.000) 22.102 9.303 ( -17.563 -9.865 0.000) 20.144 9.706 ( -24.638 -23.315 0.000) 33.921 10.484 ( -17.066 -31.771 0.000) 36.065 11.065 ( -18.983 -13.072 0.000) 23.048 11.319 ( -5.456 -23.369 0.000) 23.998 12.499 ( 2.566 5.121 0.000) 5.728 14.858 ( 5.553 9.604 0.000) 11.094 15.009 ( 7.053 12.583 0.000) 14.425 15.587 ( 1.463 8.636 0.000) 8.759======================= Grid point 58 (25/84) =======================q-point: ( 0.46 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.016 ( 0.263 1.035 0.000) 1.068 2.357 ( 0.733 10.386 0.000) 10.412 2.552 ( 2.591 3.091 0.000) 4.033 2.674 ( 2.753 10.159 0.000) 10.526 2.859 ( 9.539 14.521 0.000) 17.373 2.986 ( 2.247 -0.151 0.000) 2.252 2.986 ( -0.498 7.821 0.000) 7.837 3.238 ( -1.149 8.954 0.000) 9.028 3.545 ( 0.404 20.316 0.000) 20.320 4.628 ( -0.613 -12.236 0.000) 12.252 5.255 ( 2.059 16.941 0.000) 17.066 5.557 ( 4.637 4.313 0.000) 6.333 7.544 ( -3.802 -15.690 0.000) 16.144 7.740 ( 13.169 -27.190 0.000) 30.211 8.489 ( 27.030 -19.919 0.000) 33.577 8.910 ( -17.652 -8.241 0.000) 19.480 9.183 ( -27.803 -21.560 0.000) 35.183 10.284 ( -4.385 -35.022 0.000) 35.296 10.791 ( -7.752 -17.678 0.000) 19.303 11.247 ( -1.934 -25.747 0.000) 25.820 12.530 ( 0.775 5.032 0.000) 5.091 14.934 ( 2.078 10.666 0.000) 10.867 15.098 ( 2.248 12.657 0.000) 12.855 15.599 ( 0.136 10.288 0.000) 10.289======================= Grid point 70 (26/84) =======================q-point: ( 0.38 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.024 ( 0.705 0.705 0.000) 0.997 2.487 ( 5.138 5.138 0.000) 7.266 2.516 ( 3.584 3.584 0.000) 5.069 2.748 ( 8.113 8.113 0.000) 11.474 2.890 ( 13.480 13.480 0.000) 19.063 2.962 ( 2.165 2.165 0.000) 3.062 3.085 ( 7.061 7.061 0.000) 9.986 3.349 ( 3.117 3.117 0.000) 4.408 3.772 ( 11.066 11.066 0.000) 15.650 4.483 ( -7.959 -7.959 0.000) 11.256 5.469 ( 8.415 8.415 0.000) 11.901 5.483 ( 7.875 7.875 0.000) 11.137 7.281 ( 2.395 2.395 0.000) 3.387 7.424 ( -15.478 -15.478 0.000) 21.889 7.982 ( 8.820 8.820 0.000) 12.473 9.135 ( -10.470 -10.470 0.000) 14.806 9.285 ( -20.978 -20.978 0.000) 29.667 9.882 ( -27.102 -27.102 0.000) 38.328 10.780 ( -18.719 -18.719 0.000) 26.473 10.894 ( -15.797 -15.797 0.000) 22.340 12.570 ( 2.407 2.407 0.000) 3.405 15.019 ( 6.724 6.724 0.000) 9.509 15.199 ( 7.122 7.122 0.000) 10.072 15.701 ( 3.598 3.598 0.000) 5.088======================= Grid point 71 (27/84) =======================q-point: ( 0.46 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.033 ( 0.262 0.714 0.000) 0.761 2.524 ( 0.650 6.705 0.000) 6.736 2.592 ( 2.303 1.500 0.000) 2.749 2.861 ( 3.193 8.125 0.000) 8.730 2.990 ( 0.637 0.447 0.000) 0.778 3.079 ( 5.028 7.718 0.000) 9.211 3.199 ( 4.031 13.591 0.000) 14.176 3.391 ( 1.114 6.525 0.000) 6.619 3.893 ( 1.950 14.932 0.000) 15.059 4.388 ( -1.842 -12.026 0.000) 12.166 5.534 ( 1.607 11.431 0.000) 11.543 5.636 ( 4.219 3.551 0.000) 5.514 7.206 ( -6.110 -16.782 0.000) 17.859 7.438 ( 9.320 -4.092 0.000) 10.179 8.313 ( 22.176 1.306 0.000) 22.214 8.844 ( -14.752 -0.461 0.000) 14.760 8.858 ( -22.855 -12.240 0.000) 25.926 9.564 ( -6.138 -37.595 0.000) 38.093 10.454 ( -10.242 -16.086 0.000) 19.070 10.712 ( -4.568 -28.005 0.000) 28.375 12.598 ( 0.684 2.241 0.000) 2.343 15.109 ( 2.409 7.158 0.000) 7.553 15.289 ( 2.266 7.143 0.000) 7.494 15.742 ( 0.891 4.813 0.000) 4.895======================= Grid point 84 (28/84) =======================q-point: ( 0.46 0.46 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.043 ( 0.255 0.255 0.000) 0.361 2.611 ( 1.539 1.539 0.000) 2.176 2.613 ( 1.304 1.304 0.000) 1.843 2.970 ( 2.960 2.960 0.000) 4.186 2.997 ( 0.164 0.164 0.000) 0.232 3.182 ( 2.807 2.807 0.000) 3.969 3.425 ( 7.643 7.643 0.000) 10.809 3.480 ( 2.428 2.428 0.000) 3.434 4.093 ( 4.662 4.662 0.000) 6.593 4.199 ( -5.621 -5.621 0.000) 7.949 5.685 ( 2.753 2.753 0.000) 3.894 5.686 ( 2.613 2.613 0.000) 3.695 6.968 ( -6.705 -6.705 0.000) 9.482 7.510 ( 7.239 7.239 0.000) 10.238 8.469 ( 11.865 11.865 0.000) 16.779 8.673 ( -8.637 -8.637 0.000) 12.214 8.827 ( -4.484 -4.484 0.000) 6.341 8.962 ( -16.914 -16.914 0.000) 23.919 10.211 ( -8.600 -8.600 0.000) 12.162 10.269 ( -13.245 -13.245 0.000) 18.732 12.624 ( 0.604 0.604 0.000) 0.854 15.203 ( 2.509 2.509 0.000) 3.548 15.379 ( 2.273 2.273 0.000) 3.215 15.799 ( 1.341 1.341 0.000) 1.896======================= Grid point 169 (29/84) =======================q-point: ( 0.00 0.00 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.367 ( 0.000 0.000 16.450) 16.450 0.367 ( 0.000 0.000 16.450) 16.450 0.626 ( -0.000 -0.000 28.218) 28.218 1.546 ( -0.000 0.000 -8.338) 8.338 1.546 ( -0.000 0.000 -8.338) 8.338 1.809 ( 0.000 0.000 3.062) 3.062 1.809 ( 0.000 0.000 3.062) 3.062 2.549 ( 0.000 0.000 -12.909) 12.909 3.225 ( 0.000 0.000 0.646) 0.646 3.225 ( -0.000 -0.000 0.646) 0.646 3.467 ( -0.000 -0.000 4.405) 4.405 5.895 ( 0.000 0.000 0.034) 0.034 8.157 ( 0.000 0.000 1.524) 1.524 8.157 ( 0.000 0.000 1.524) 1.524 8.490 ( 0.000 0.000 -1.809) 1.809 8.490 ( 0.000 0.000 -1.809) 1.809 9.099 ( 0.000 0.000 0.579) 0.579 11.877 ( 0.000 0.000 -0.273) 0.273 12.641 ( 0.000 0.000 0.474) 0.474 12.641 ( 0.000 0.000 0.474) 0.474 12.960 ( 0.000 0.000 -0.256) 0.256 12.960 ( 0.000 0.000 -0.256) 0.256 14.988 ( 0.000 -0.000 1.502) 1.502 15.103 ( 0.000 -0.000 -0.075) 0.075======================= Grid point 170 (30/84) =======================q-point: ( 0.08 0.00 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.493 ( 5.631 0.000 15.611) 16.596 0.655 ( 22.106 0.000 9.064) 23.892 0.963 ( 31.993 0.000 9.553) 33.389 1.567 ( 2.049 0.000 -7.778) 8.043 1.727 ( 11.911 0.000 -10.000) 15.552 1.823 ( 1.429 0.000 2.752) 3.100 1.920 ( 8.059 0.000 -0.819) 8.101 2.333 ( -3.751 0.000 0.324) 3.765 3.220 ( -0.480 0.000 0.586) 0.757 3.267 ( -3.580 0.000 2.287) 4.248 3.574 ( 16.114 0.000 -2.421) 16.295 5.751 ( -11.199 0.000 2.082) 11.391 8.273 ( 11.823 0.000 1.459) 11.913 8.596 ( 10.786 0.000 -1.692) 10.918 8.600 ( 8.636 0.000 -0.049) 8.636 9.098 ( 1.588 0.000 0.347) 1.625 9.895 ( 86.504 0.000 -53.409) 101.664 11.832 ( -4.292 0.000 -0.403) 4.310 12.577 ( -10.880 0.000 20.906) 23.568 12.613 ( -2.904 0.000 0.370) 2.927 12.922 ( -3.906 0.000 -0.172) 3.910 12.991 ( 7.432 0.000 -2.487) 7.837 14.541 ( -23.770 0.000 2.090) 23.862 15.034 ( -6.562 0.000 -0.146) 6.564======================= Grid point 171 (31/84) =======================q-point: ( 0.15 0.00 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.701 ( 15.998 0.000 4.975) 16.753 1.075 ( 19.869 0.000 5.204) 20.539 1.595 ( 29.636 0.000 -1.010) 29.653 1.620 ( 3.394 0.000 -6.281) 7.139 1.863 ( 2.589 0.000 1.923) 3.225 1.886 ( 5.127 0.000 -1.215) 5.269 2.103 ( 11.128 0.000 -6.177) 12.728 2.447 ( 12.233 0.000 4.726) 13.114 3.206 ( -0.951 0.000 0.433) 1.045 3.215 ( -0.489 0.000 1.661) 1.732 3.961 ( 22.701 0.000 -3.089) 22.910 5.513 ( -12.320 0.000 1.968) 12.476 8.601 ( 21.496 0.000 1.274) 21.534 8.638 ( -6.476 0.000 3.142) 7.198 8.896 ( 19.730 0.000 -1.358) 19.777 9.277 ( 17.355 0.000 0.138) 17.355 10.949 ( 31.780 0.000 -25.635) 40.830 11.732 ( -5.396 0.000 -0.472) 5.417 12.265 ( -17.980 0.000 23.695) 29.744 12.528 ( -5.825 0.000 0.081) 5.825 12.809 ( -7.772 0.000 0.047) 7.772 13.224 ( 14.028 0.000 3.205) 14.390 14.308 ( -3.536 0.000 -13.905) 14.347 14.862 ( -10.712 0.000 -0.211) 10.714======================= Grid point 172 (32/84) =======================q-point: ( 0.23 0.00 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.067 ( 20.799 0.000 0.762) 20.813 1.390 ( 12.007 0.000 3.045) 12.387 1.706 ( 5.904 0.000 -4.087) 7.180 1.879 ( 3.018 0.000 -4.411) 5.345 1.918 ( 2.938 0.000 1.076) 3.129 2.149 ( 18.086 0.000 0.733) 18.100 2.292 ( 7.855 0.000 -4.053) 8.839 2.718 ( 14.101 0.000 6.837) 15.671 3.184 ( -1.332 0.000 0.256) 1.356 3.289 ( 9.188 0.000 -0.550) 9.204 4.422 ( 24.105 0.000 -2.401) 24.225 5.307 ( -8.403 0.000 1.518) 8.539 8.414 ( -15.007 0.000 3.399) 15.387 9.081 ( 27.332 0.000 1.005) 27.350 9.340 ( 25.586 0.000 -0.846) 25.600 9.672 ( 21.403 0.000 0.654) 21.413 11.334 ( 9.818 0.000 -8.088) 12.721 11.650 ( -2.753 0.000 0.799) 2.866 11.959 ( -11.913 0.000 8.407) 14.581 12.387 ( -8.743 0.000 -0.325) 8.749 12.622 ( -11.538 0.000 0.312) 11.542 13.483 ( 12.186 0.000 5.624) 13.421 14.288 ( -0.436 0.000 -11.799) 11.807 14.641 ( -11.523 0.000 -0.378) 11.529======================= Grid point 173 (33/84) =======================q-point: ( 0.31 0.00 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.479 ( 21.203 0.000 0.800) 21.218 1.539 ( 4.253 0.000 0.851) 4.338 1.848 ( 7.957 0.000 -1.612) 8.119 1.920 ( 1.906 0.000 -1.829) 2.641 1.971 ( 2.453 0.000 0.654) 2.539 2.331 ( 2.227 0.000 1.788) 2.856 2.462 ( 8.905 0.000 -5.495) 10.464 2.942 ( 8.351 0.000 7.473) 11.206 3.156 ( -1.460 0.000 0.117) 1.465 3.562 ( 17.243 0.000 -4.000) 17.701 4.866 ( 21.077 0.000 -1.581) 21.136 5.199 ( -2.688 0.000 1.472) 3.065 8.101 ( -16.475 0.000 1.219) 16.520 9.629 ( 28.528 0.000 0.719) 28.537 9.864 ( 27.898 0.000 -0.195) 27.899 10.063 ( 18.357 0.000 0.369) 18.361 11.401 ( 0.097 0.000 -1.157) 1.161 11.545 ( -8.973 0.000 4.165) 9.893 11.885 ( 3.001 0.000 -3.054) 4.282 12.191 ( -11.424 0.000 -0.765) 11.449 12.364 ( -15.016 0.000 0.488) 15.024 13.685 ( 8.524 0.000 5.042) 9.903 14.254 ( -3.343 0.000 -6.771) 7.551 14.439 ( -8.846 0.000 -0.184) 8.848======================= Grid point 174 (34/84) =======================q-point: ( 0.38 0.00 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.590 ( 1.524 0.000 0.134) 1.530 1.849 ( 14.030 0.000 2.553) 14.260 1.974 ( 5.889 0.000 -0.893) 5.956 1.980 ( 5.099 0.000 -0.736) 5.152 2.012 ( 1.989 0.000 0.515) 2.055 2.336 ( -0.781 0.000 3.146) 3.242 2.587 ( 4.186 0.000 -6.383) 7.633 3.037 ( 1.780 0.000 6.876) 7.103 3.130 ( -1.177 0.000 0.045) 1.178 3.879 ( 13.973 0.000 -7.883) 16.044 5.184 ( 3.284 0.000 2.180) 3.942 5.221 ( 12.286 0.000 -0.098) 12.286 7.810 ( -12.771 0.000 -2.430) 13.000 10.152 ( 24.501 0.000 0.521) 24.507 10.365 ( 12.489 0.000 0.289) 12.493 10.395 ( 26.280 0.000 0.582) 26.286 11.368 ( -7.212 0.000 -0.377) 7.222 11.408 ( 0.108 0.000 0.624) 0.634 11.953 ( -12.677 0.000 -1.179) 12.731 11.955 ( 2.966 0.000 -0.808) 3.074 12.047 ( -17.293 0.000 0.404) 17.298 13.811 ( 4.476 0.000 4.223) 6.153 14.172 ( -4.259 0.000 -3.160) 5.303 14.305 ( -5.208 0.000 -0.279) 5.216======================= Grid point 175 (35/84) =======================q-point: ( 0.46 0.00 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.608 ( 0.417 0.000 0.029) 0.418 1.944 ( 0.958 0.000 0.528) 1.094 2.025 ( 0.625 0.000 0.352) 0.717 2.061 ( 1.798 0.000 -0.443) 1.852 2.188 ( 9.775 0.000 4.492) 10.758 2.310 ( -2.179 0.000 3.326) 3.976 2.632 ( 0.706 0.000 -7.609) 7.641 3.037 ( -0.722 0.000 5.705) 5.750 3.113 ( -0.458 0.000 0.025) 0.459 4.067 ( 5.048 0.000 -10.602) 11.743 5.217 ( 1.130 0.000 4.711) 4.844 5.407 ( 5.063 0.000 -0.346) 5.075 7.634 ( -4.832 0.000 -5.284) 7.160 10.522 ( 11.545 0.000 0.541) 11.558 10.534 ( 4.598 0.000 0.880) 4.682 10.828 ( 15.503 0.000 1.535) 15.579 11.263 ( -3.007 0.000 -3.406) 4.543 11.423 ( 0.684 0.000 1.479) 1.629 11.728 ( -10.933 0.000 -0.603) 10.950 11.749 ( -8.698 0.000 -1.101) 8.767 11.989 ( 0.724 0.000 0.876) 1.136 13.864 ( 1.192 0.000 3.383) 3.587 14.115 ( -1.475 0.000 -0.198) 1.488 14.234 ( -2.003 0.000 -1.192) 2.331======================= Grid point 183 (36/84) =======================q-point: ( 0.08 0.08 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.557 ( 5.431 5.431 11.617) 13.927 0.666 ( 11.666 11.666 9.315) 18.947 1.291 ( 23.931 23.931 4.424) 34.132 1.643 ( 4.374 4.374 -6.440) 8.930 1.754 ( 4.881 4.881 -5.428) 8.782 1.925 ( 6.247 6.247 1.207) 8.917 1.985 ( 7.245 7.245 -4.868) 11.343 2.320 ( 2.005 2.005 1.426) 3.174 3.146 ( -5.524 -5.524 1.781) 8.013 3.405 ( 8.944 8.944 0.676) 12.667 3.626 ( 8.298 8.298 -2.414) 11.981 5.666 ( -8.143 -8.143 2.129) 11.711 8.187 ( 1.282 1.282 1.545) 2.382 8.394 ( -5.017 -5.017 -0.673) 7.127 8.966 ( 19.920 19.920 0.373) 28.173 9.065 ( -1.917 -1.917 0.347) 2.733 10.547 ( 42.791 42.791 -40.049) 72.568 11.775 ( -5.407 -5.407 -0.620) 7.672 12.502 ( -9.678 -9.678 28.024) 31.187 12.531 ( -5.494 -5.494 0.228) 7.774 12.826 ( -6.887 -6.887 0.088) 9.739 13.137 ( 11.757 11.757 -0.160) 16.628 14.472 ( -3.679 -3.679 -10.021) 11.292 14.980 ( -5.328 -5.328 -0.353) 7.544======================= Grid point 184 (37/84) =======================q-point: ( 0.15 0.08 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.760 ( 15.661 6.734 3.337) 17.371 1.027 ( 21.275 -0.655 5.688) 22.032 1.660 ( 6.317 8.871 -2.240) 11.118 1.772 ( 13.672 8.961 -3.436) 16.705 1.872 ( 8.682 0.738 0.821) 8.752 2.020 ( 3.030 11.509 -0.113) 11.902 2.178 ( 12.384 7.580 -7.246) 16.227 2.468 ( 11.912 3.056 4.666) 13.154 3.058 ( -2.963 -5.367 0.721) 6.172 3.494 ( 2.577 18.399 0.570) 18.587 3.952 ( 22.391 -0.469 -2.330) 22.517 5.472 ( -10.840 -4.187 1.999) 11.791 8.372 ( 6.066 -16.657 0.931) 17.752 8.391 ( 12.744 -15.848 1.425) 20.386 8.976 ( -2.752 1.236 0.209) 3.024 9.409 ( 22.305 11.609 1.324) 25.180 11.182 ( 22.698 18.830 -19.590) 35.405 11.650 ( -6.477 -7.985 -1.034) 10.333 12.251 ( -14.123 -1.267 21.801) 26.007 12.417 ( -6.817 -8.973 0.122) 11.270 12.679 ( -8.449 -11.147 0.881) 14.015 13.393 ( 13.794 13.855 5.072) 20.198 14.453 ( 0.996 11.214 -15.831) 19.426 14.842 ( -8.572 -1.390 -1.405) 8.797======================= Grid point 185 (38/84) =======================q-point: ( 0.23 0.08 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.119 ( 20.399 5.757 0.381) 21.199 1.402 ( 16.045 1.109 3.270) 16.412 1.735 ( 4.241 4.951 -3.410) 7.357 1.891 ( 2.752 1.950 -1.746) 3.798 2.060 ( 2.751 11.728 0.391) 12.053 2.166 ( 13.630 0.957 1.075) 13.706 2.397 ( 9.048 9.825 -5.808) 14.565 2.719 ( 12.745 0.195 6.201) 14.174 3.044 ( 1.441 -5.298 -1.004) 5.581 3.575 ( 6.868 20.249 -0.052) 21.382 4.415 ( 24.416 -0.389 -1.863) 24.490 5.281 ( -8.237 -2.703 1.554) 8.808 8.325 ( -8.421 -10.416 2.999) 13.726 8.812 ( 25.452 -23.455 0.760) 34.619 9.046 ( 11.353 -18.351 -0.517) 21.585 9.823 ( 20.057 6.293 0.865) 21.038 11.404 ( -0.739 0.886 -3.998) 4.161 11.616 ( 4.993 0.222 -4.204) 6.531 11.996 ( -11.622 3.928 8.894) 15.153 12.265 ( -8.709 -10.120 -0.239) 13.354 12.492 ( -10.893 -11.758 1.400) 16.089 13.649 ( 12.299 14.645 5.898) 20.013 14.470 ( 0.013 12.218 -8.497) 14.882 14.667 ( -8.956 5.747 -3.816) 11.305======================= Grid point 186 (39/84) =======================q-point: ( 0.31 0.08 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.521 ( 19.915 4.894 0.339) 20.510 1.613 ( 6.650 6.705 1.571) 9.573 1.859 ( 8.112 2.158 -2.287) 8.701 1.934 ( 2.158 1.343 -0.681) 2.631 2.110 ( 2.466 12.816 0.501) 13.061 2.344 ( 4.733 0.827 1.744) 5.112 2.534 ( 5.894 7.281 -5.072) 10.653 2.921 ( 7.459 -2.070 5.282) 9.371 3.087 ( 2.153 -3.542 -0.568) 4.184 3.774 ( 13.060 18.252 -2.449) 22.577 4.865 ( 21.320 0.085 -1.263) 21.357 5.171 ( -3.014 -2.959 1.492) 4.479 8.089 ( -14.233 -1.823 1.310) 14.409 9.338 ( 28.171 -27.297 0.423) 39.229 9.370 ( 20.388 -34.471 0.230) 40.050 10.169 ( 15.281 -1.786 -0.490) 15.393 11.334 ( -3.876 -10.192 -0.590) 10.920 11.648 ( -4.745 8.220 2.048) 9.710 11.830 ( -6.117 -3.318 -1.757) 7.177 12.105 ( -6.243 -6.649 -0.592) 9.140 12.263 ( -12.366 -8.236 1.415) 14.924 13.857 ( 9.052 15.639 5.117) 18.781 14.435 ( -3.857 4.836 -0.265) 6.191 14.518 ( -5.816 18.444 -6.822) 20.507======================= Grid point 187 (40/84) =======================q-point: ( 0.38 0.08 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.666 ( 1.833 7.524 0.008) 7.744 1.885 ( 11.172 3.439 2.101) 11.877 1.988 ( 8.568 2.465 -0.462) 8.927 2.017 ( 5.955 3.308 -0.730) 6.851 2.151 ( 1.706 12.957 -0.203) 13.071 2.385 ( 0.358 4.363 2.997) 5.305 2.630 ( 3.684 4.606 -5.413) 8.005 3.007 ( 2.049 -2.566 3.333) 4.678 3.108 ( -0.225 -1.487 0.997) 1.804 4.028 ( 11.711 14.150 -5.755) 19.248 5.153 ( 1.345 -3.411 2.608) 4.499 5.220 ( 14.097 0.205 -0.502) 14.107 7.826 ( -11.815 1.491 -2.091) 12.091 9.783 ( 21.374 -40.067 0.920) 45.421 9.878 ( 26.734 -26.668 0.309) 37.762 10.393 ( 7.157 -13.403 -1.156) 15.239 11.272 ( -2.987 -18.502 0.095) 18.742 11.505 ( -7.932 6.565 0.420) 10.304 11.645 ( -12.709 -12.246 -0.887) 17.671 12.035 ( -10.321 1.600 0.994) 10.492 12.060 ( 0.151 -0.749 -0.504) 0.916 13.996 ( 5.276 16.750 4.706) 18.180 14.350 ( -3.899 4.651 -0.311) 6.077 14.432 ( -3.647 23.060 -3.894) 23.669======================= Grid point 188 (41/84) =======================q-point: ( 0.46 0.08 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.687 ( 0.471 7.802 -0.064) 7.817 1.951 ( 0.769 0.724 0.232) 1.081 2.094 ( 2.005 4.225 -1.071) 4.798 2.167 ( 1.084 12.813 0.305) 12.863 2.236 ( 9.408 4.846 3.791) 11.242 2.372 ( -1.813 6.065 2.927) 6.974 2.671 ( 0.721 4.249 -6.258) 7.599 3.025 ( 0.207 -1.188 4.323) 4.488 3.088 ( -1.129 -2.181 -0.841) 2.596 4.189 ( 4.417 11.951 -8.099) 15.098 5.179 ( 1.032 -3.934 4.415) 6.003 5.411 ( 5.125 0.526 -0.286) 5.160 7.662 ( -4.539 2.767 -4.741) 7.123 10.155 ( 15.365 -34.699 0.841) 37.958 10.317 ( 15.661 -20.180 0.443) 25.548 10.422 ( -4.052 -31.488 -0.247) 31.749 11.179 ( -6.472 -38.262 -0.622) 38.810 11.385 ( -3.444 1.628 -1.426) 4.068 11.441 ( -5.676 -4.364 0.839) 7.208 11.890 ( -4.019 14.293 0.343) 14.851 12.069 ( 0.285 -0.627 0.180) 0.711 14.064 ( 1.796 17.797 4.781) 18.516 14.298 ( -1.414 6.515 -1.137) 6.763 14.379 ( -1.523 23.695 -2.013) 23.829======================= Grid point 197 (42/84) =======================q-point: ( 0.15 0.15 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.969 ( 14.453 14.453 0.930) 20.461 1.151 ( 13.181 13.181 5.461) 19.425 1.850 ( 6.214 6.214 -3.414) 9.427 1.884 ( 2.617 2.617 -1.438) 3.971 1.932 ( 9.016 9.016 1.824) 12.881 2.279 ( 11.441 11.441 -1.563) 16.255 2.314 ( 8.358 8.358 -2.273) 12.037 2.593 ( 8.264 8.264 1.980) 11.854 2.998 ( -0.596 -0.596 -1.755) 1.947 3.870 ( 14.378 14.378 0.600) 20.342 4.001 ( 11.576 11.576 -1.415) 16.432 5.356 ( -7.530 -7.530 1.928) 10.822 8.107 ( -9.379 -9.379 1.222) 13.321 8.218 ( -0.537 -0.537 1.257) 1.468 8.926 ( -5.707 -5.707 -0.312) 8.077 9.644 ( 11.798 11.798 2.764) 16.912 11.450 ( -11.321 -11.321 -1.053) 16.045 11.527 ( 14.677 14.677 -12.198) 24.076 12.215 ( -2.933 -2.933 15.904) 16.436 12.238 ( -9.287 -9.287 0.040) 13.134 12.432 ( -13.390 -13.390 0.675) 18.949 13.684 ( 15.493 15.493 6.217) 22.775 14.587 ( 0.906 0.906 -5.837) 5.976 14.863 ( 4.229 4.229 -9.819) 11.497======================= Grid point 198 (43/84) =======================q-point: ( 0.23 0.15 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.298 ( 18.944 12.578 -0.057) 22.739 1.470 ( 17.731 7.062 3.647) 19.431 1.903 ( 2.010 11.139 -2.219) 11.535 1.926 ( 1.745 1.751 -0.989) 2.663 2.156 ( 11.275 0.053 0.984) 11.318 2.361 ( 3.311 16.143 1.463) 16.544 2.577 ( 10.957 7.513 -3.465) 13.730 2.725 ( 6.928 0.237 3.229) 7.647 3.030 ( 2.916 3.756 -4.206) 6.349 4.013 ( 7.183 24.283 0.058) 25.323 4.425 ( 24.684 1.930 -0.705) 24.770 5.202 ( -7.605 -5.357 1.618) 9.442 8.012 ( -1.479 -19.134 2.162) 19.312 8.357 ( 13.884 -20.102 0.646) 24.439 8.788 ( -7.157 -9.508 -0.648) 11.918 9.855 ( 9.817 -1.721 1.497) 10.078 11.223 ( -11.532 -15.153 -0.965) 19.067 11.735 ( 5.876 7.118 -6.870) 11.506 12.048 ( -12.225 -7.027 2.091) 14.254 12.072 ( -10.832 -5.809 2.437) 12.531 12.247 ( -4.110 -8.802 5.204) 11.021 13.972 ( 13.866 17.572 5.294) 23.002 14.549 ( -3.048 0.154 0.208) 3.059 14.941 ( 2.510 16.345 -10.444) 19.558======================= Grid point 199 (44/84) =======================q-point: ( 0.31 0.15 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.676 ( 18.942 10.936 -0.056) 21.872 1.765 ( 11.186 8.628 2.085) 14.280 1.953 ( 2.131 3.391 -1.235) 4.191 1.974 ( 5.518 6.983 -1.304) 8.996 2.328 ( 6.052 2.272 0.463) 6.481 2.440 ( 4.776 14.866 2.487) 15.811 2.691 ( 3.476 6.841 -2.703) 8.135 2.893 ( 7.618 0.936 0.876) 7.725 3.078 ( 1.869 2.589 -1.980) 3.757 4.185 ( 10.082 23.128 -1.113) 25.255 4.880 ( 21.599 1.840 -0.536) 21.683 5.086 ( -3.936 -5.669 1.552) 7.073 7.977 ( -4.139 -11.851 1.707) 12.669 8.715 ( 18.704 -32.204 -0.183) 37.242 8.737 ( 7.858 -28.523 -0.317) 29.587 10.005 ( 4.865 -12.846 -0.568) 13.748 11.007 ( -11.136 -21.194 -0.570) 23.948 11.694 ( -10.700 -4.716 -1.357) 11.772 11.743 ( -15.916 -9.896 0.377) 18.746 11.965 ( -1.062 -8.052 -1.040) 8.188 12.203 ( -1.274 4.881 4.056) 6.473 14.208 ( 10.236 18.969 4.188) 21.958 14.501 ( -1.674 4.352 0.688) 4.714 14.952 ( -1.133 21.572 -6.718) 22.622======================= Grid point 200 (45/84) =======================q-point: ( 0.38 0.15 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.859 ( 2.636 11.714 -0.082) 12.007 1.947 ( 2.771 2.404 0.250) 3.677 2.094 ( 15.641 8.219 0.746) 17.684 2.120 ( 7.593 7.931 -1.230) 11.048 2.401 ( 2.122 7.369 -0.848) 7.715 2.528 ( 3.762 13.852 2.943) 14.652 2.758 ( 3.328 7.322 -2.676) 8.476 2.977 ( 1.780 0.993 -1.515) 2.540 3.097 ( -0.499 0.923 1.242) 1.626 4.374 ( 8.661 20.534 -2.786) 22.459 5.052 ( 0.098 -6.921 2.428) 7.335 5.237 ( 14.650 1.746 -0.285) 14.757 7.845 ( -7.938 -0.503 -1.136) 8.035 8.948 ( 17.251 -43.773 0.286) 47.050 9.219 ( 28.099 -38.427 0.032) 47.604 10.006 ( -5.637 -23.531 -1.324) 24.233 10.758 ( -15.735 -29.669 -0.206) 33.584 11.427 ( -12.678 -13.718 0.246) 18.681 11.485 ( -11.406 -7.886 -0.404) 13.872 11.960 ( -0.183 -9.065 -0.511) 9.082 12.188 ( -0.390 11.601 2.194) 11.813 14.365 ( 6.021 19.140 3.300) 20.335 14.484 ( -0.259 9.545 0.589) 9.567 14.914 ( -2.268 24.111 -3.989) 24.544======================= Grid point 201 (46/84) =======================q-point: ( 0.46 0.15 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.886 ( 0.601 12.110 -0.166) 12.126 1.970 ( 0.452 1.134 -0.098) 1.225 2.213 ( 2.433 8.110 -1.560) 8.610 2.368 ( 9.511 8.763 2.063) 13.096 2.425 ( 0.438 9.216 -1.259) 9.312 2.570 ( 0.399 16.261 2.707) 16.490 2.802 ( 0.968 9.082 -3.052) 9.630 3.003 ( 1.710 -0.713 -0.684) 1.975 3.055 ( -3.205 -0.201 0.677) 3.282 4.495 ( 3.335 18.659 -4.063) 19.385 5.066 ( 0.765 -7.677 3.642) 8.532 5.432 ( 5.183 1.728 -0.119) 5.465 7.725 ( -3.583 2.937 -3.248) 5.658 9.334 ( 20.474 -47.163 0.231) 51.416 9.776 ( 24.727 -34.886 0.080) 42.761 9.781 ( -13.212 -32.803 -0.406) 35.366 10.371 ( -23.211 -40.092 -0.040) 46.326 11.263 ( -4.068 -13.680 -0.734) 14.291 11.331 ( -4.018 -8.567 0.372) 9.470 11.956 ( -0.173 -10.457 -0.124) 10.459 12.184 ( -0.056 14.363 1.233) 14.416 14.447 ( 2.716 17.469 2.177) 17.813 14.478 ( -0.675 14.284 1.257) 14.355 14.879 ( -1.051 25.246 -2.706) 25.413======================= Grid point 211 (47/84) =======================q-point: ( 0.23 0.23 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.589 ( 16.921 16.921 -0.230) 23.931 1.681 ( 13.996 13.996 3.443) 20.090 1.956 ( 1.410 1.410 -0.826) 2.158 2.110 ( 7.010 7.010 -2.722) 10.281 2.180 ( 5.084 5.084 1.835) 7.420 2.600 ( 6.787 6.787 3.382) 10.177 2.727 ( 1.122 1.122 0.437) 1.646 2.767 ( 13.340 13.340 -1.408) 18.919 3.125 ( 4.108 4.108 -6.432) 8.667 4.466 ( 15.761 15.761 0.432) 22.294 4.528 ( 14.882 14.882 -0.399) 21.050 5.080 ( -6.896 -6.896 1.613) 9.884 7.705 ( -10.585 -10.585 1.680) 15.063 8.104 ( -5.302 -5.302 0.363) 7.506 8.596 ( -11.460 -11.460 -0.875) 16.231 9.808 ( -2.429 -2.429 0.911) 3.554 10.907 ( -16.780 -16.780 -0.747) 23.743 11.790 ( -19.690 -19.690 0.616) 27.853 11.804 ( -1.143 -1.143 -4.924) 5.182 11.845 ( -10.623 -10.623 0.366) 15.027 12.269 ( 4.701 4.701 6.389) 9.220 14.297 ( 15.245 15.245 3.863) 21.904 14.561 ( 1.670 1.670 0.955) 2.548 15.189 ( 8.904 8.904 -7.806) 14.815======================= Grid point 212 (48/84) =======================q-point: ( 0.31 0.23 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.919 ( 13.310 11.534 0.059) 17.612 1.955 ( 11.583 11.099 1.897) 16.154 1.998 ( 7.070 5.158 -0.580) 8.771 2.177 ( 3.997 11.523 -1.223) 12.257 2.346 ( 8.466 0.954 0.500) 8.534 2.705 ( 5.100 10.019 3.106) 11.664 2.763 ( 3.178 2.092 -0.980) 3.929 3.021 ( 10.386 12.049 -1.014) 15.940 3.163 ( 0.250 5.004 -4.555) 6.771 4.639 ( 8.257 23.069 -0.279) 24.504 4.946 ( 20.143 4.460 0.041) 20.631 4.956 ( -4.507 -7.007 1.585) 8.481 7.632 ( 2.737 -19.861 1.238) 20.087 8.158 ( 10.648 -22.674 0.067) 25.050 8.350 ( -12.742 -15.006 -0.916) 19.707 9.751 ( -4.528 -11.897 -0.215) 12.732 10.578 ( -17.549 -22.376 -0.365) 28.439 11.388 ( -20.662 -22.395 0.388) 30.473 11.585 ( -14.578 -7.818 -0.769) 16.560 11.769 ( -3.354 -13.045 -1.590) 13.563 12.349 ( 3.293 7.642 4.083) 9.269 14.534 ( 8.383 12.670 1.057) 15.229 14.630 ( 6.026 10.336 2.400) 12.203 15.296 ( 2.627 13.623 -5.066) 14.770======================= Grid point 213 (49/84) =======================q-point: ( 0.38 0.23 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.983 ( 0.845 1.512 -0.039) 1.733 2.097 ( 3.226 12.431 0.142) 12.844 2.278 ( 11.483 10.606 -1.116) 15.671 2.329 ( 12.689 12.898 0.028) 18.093 2.479 ( 5.338 2.977 0.416) 6.127 2.799 ( 4.303 10.692 2.275) 11.748 2.848 ( 5.329 2.375 -1.830) 6.115 3.099 ( -1.620 9.432 -3.574) 10.216 3.187 ( 1.681 10.508 0.682) 10.664 4.785 ( 6.151 20.314 -0.905) 21.245 4.893 ( -1.000 -8.515 2.009) 8.805 5.292 ( 14.259 3.989 0.059) 14.807 7.742 ( 4.503 -12.597 -0.011) 13.378 8.194 ( 1.205 -30.802 -0.636) 30.832 8.504 ( 24.258 -32.690 0.135) 40.708 9.576 ( -14.648 -18.958 -0.704) 23.968 10.199 ( -22.435 -27.449 0.022) 35.451 11.043 ( -13.611 -24.999 0.132) 28.464 11.297 ( -13.795 -11.430 -0.519) 17.923 11.708 ( -2.638 -16.996 -0.638) 17.211 12.396 ( 1.705 9.069 2.654) 9.602 14.639 ( 3.735 10.739 -1.017) 11.415 14.761 ( 5.896 16.510 3.418) 17.861 15.313 ( -0.238 16.686 -3.199) 16.992======================= Grid point 214 (50/84) =======================q-point: ( 0.46 0.23 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.994 ( 0.295 1.303 -0.061) 1.337 2.131 ( 0.718 12.579 -0.120) 12.600 2.401 ( 2.892 10.818 -1.244) 11.267 2.521 ( 2.893 5.068 -1.834) 6.117 2.597 ( 7.190 11.936 1.588) 14.024 2.858 ( 1.493 9.671 1.608) 9.916 2.953 ( 4.938 2.271 -2.280) 5.894 3.043 ( -3.508 8.098 -2.228) 9.102 3.175 ( -1.878 15.034 1.213) 15.199 4.851 ( 1.025 4.559 0.241) 4.679 4.913 ( 1.757 4.687 0.992) 5.103 5.482 ( 5.031 3.433 0.090) 6.091 7.733 ( -2.249 -3.611 -1.255) 4.435 8.431 ( 16.586 -43.799 -0.611) 46.838 9.056 ( 30.966 -35.909 0.356) 47.418 9.217 ( -18.273 -23.628 -0.274) 29.871 9.691 ( -29.462 -30.464 0.203) 42.380 10.879 ( -3.770 -25.554 -0.085) 25.831 11.103 ( -5.362 -14.666 -0.275) 15.618 11.673 ( -0.912 -18.645 -0.428) 18.672 12.418 ( 0.526 9.587 1.932) 9.794 14.690 ( 1.418 11.961 -1.463) 12.134 14.838 ( 1.944 17.358 3.332) 17.781 15.304 ( -0.408 18.167 -2.271) 18.313======================= Grid point 225 (51/84) =======================q-point: ( 0.31 0.31 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.991 ( 1.193 1.193 0.032) 1.688 2.191 ( 11.173 11.173 2.237) 15.959 2.249 ( 14.805 14.805 -1.760) 21.012 2.383 ( 6.755 6.755 2.345) 9.836 2.397 ( 8.379 8.379 -2.180) 12.049 2.809 ( 3.528 3.528 -1.949) 5.357 2.856 ( 6.186 6.186 3.005) 9.250 3.233 ( 2.032 2.032 -4.103) 5.009 3.286 ( 13.117 13.117 -0.701) 18.563 4.804 ( -7.495 -7.495 1.596) 10.720 5.044 ( 13.525 13.525 0.437) 19.133 5.079 ( 12.756 12.756 -0.193) 18.041 7.356 ( -6.551 -6.551 0.095) 9.265 7.898 ( -3.314 -3.314 0.225) 4.693 8.055 ( -15.914 -15.914 -0.520) 22.512 9.555 ( -9.438 -9.438 0.359) 13.352 10.150 ( -21.936 -21.936 -0.056) 31.022 10.913 ( -25.291 -25.291 -0.030) 35.767 11.422 ( -11.729 -11.729 0.350) 16.591 11.460 ( -15.280 -15.280 -2.094) 21.711 12.468 ( 4.619 4.619 3.398) 7.363 14.709 ( 7.412 7.412 -1.022) 10.531 14.866 ( 11.343 11.343 2.951) 16.310 15.485 ( 6.333 6.333 -3.451) 9.598======================= Grid point 226 (52/84) =======================q-point: ( 0.38 0.31 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.009 ( 0.725 1.194 0.162) 1.406 2.324 ( 3.015 10.535 0.198) 10.960 2.453 ( 7.522 4.993 -0.133) 9.029 2.564 ( 7.570 10.018 -0.969) 12.593 2.615 ( 14.816 14.134 1.059) 20.504 2.892 ( 4.771 2.587 -1.905) 5.752 2.961 ( 4.269 7.358 1.869) 8.710 3.242 ( -0.669 5.848 -2.321) 6.327 3.482 ( 6.406 16.469 -0.632) 17.682 4.686 ( -4.152 -10.733 1.480) 11.603 5.181 ( 5.367 18.266 0.039) 19.038 5.385 ( 13.183 5.241 0.227) 14.189 7.402 ( 10.565 -16.296 -0.842) 19.440 7.761 ( -13.110 -18.186 -0.134) 22.419 8.038 ( 17.138 -13.910 0.519) 22.079 9.311 ( -17.572 -8.863 0.651) 19.691 9.708 ( -24.535 -23.231 0.193) 33.788 10.484 ( -16.787 -31.811 0.041) 35.969 11.054 ( -18.994 -13.415 -0.911) 23.271 11.311 ( -5.370 -23.243 -0.620) 23.863 12.532 ( 2.213 5.116 2.784) 6.230 14.835 ( 5.448 9.387 -1.602) 10.971 15.039 ( 6.553 11.820 2.291) 13.708 15.561 ( 2.052 9.169 -2.235) 9.658======================= Grid point 227 (53/84) =======================q-point: ( 0.46 0.31 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.019 ( 0.272 1.234 0.215) 1.282 2.356 ( 0.746 10.385 -0.070) 10.412 2.551 ( 2.499 3.031 -0.067) 3.929 2.664 ( 2.642 11.495 -0.833) 11.824 2.861 ( 8.898 14.513 0.054) 17.024 2.970 ( 2.601 1.073 -1.191) 3.055 3.004 ( -0.179 7.547 1.429) 7.683 3.223 ( -0.864 8.887 -1.191) 9.008 3.538 ( 0.416 19.360 -0.620) 19.375 4.644 ( -0.674 -13.040 1.336) 13.125 5.255 ( 2.045 17.387 -0.024) 17.507 5.560 ( 4.634 4.383 0.246) 6.383 7.547 ( -3.445 -15.083 0.195) 15.472 7.719 ( 12.464 -27.982 -1.656) 30.677 8.500 ( 27.495 -19.578 0.923) 33.766 8.918 ( -17.534 -7.355 0.643) 19.025 9.185 ( -28.130 -21.595 0.133) 35.463 10.291 ( -4.152 -34.600 0.569) 34.853 10.781 ( -7.711 -17.961 -0.823) 19.563 11.239 ( -1.961 -25.861 -0.665) 25.944 12.559 ( 0.640 5.245 2.406) 5.806 14.910 ( 2.033 10.343 -1.966) 10.722 15.122 ( 2.063 11.898 1.961) 12.234 15.581 ( 0.358 10.675 -1.572) 10.797======================= Grid point 239 (54/84) =======================q-point: ( 0.38 0.38 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.029 ( 0.823 0.823 0.400) 1.231 2.485 ( 4.861 4.861 -0.125) 6.875 2.514 ( 3.682 3.682 -0.193) 5.210 2.763 ( 8.911 8.911 1.303) 12.669 2.898 ( 13.856 13.856 0.641) 19.606 2.949 ( 3.160 3.160 -0.971) 4.573 3.098 ( 6.438 6.438 1.112) 9.172 3.330 ( 3.254 3.254 -1.717) 4.912 3.754 ( 10.586 10.586 -1.536) 15.049 4.492 ( -8.529 -8.529 0.768) 12.086 5.474 ( 8.408 8.408 0.439) 11.899 5.485 ( 8.009 8.009 0.190) 11.328 7.255 ( 1.736 1.736 -2.071) 3.212 7.430 ( -15.191 -15.191 0.484) 21.489 7.994 ( 9.017 9.017 0.902) 12.784 9.160 ( -9.920 -9.920 2.082) 14.183 9.288 ( -20.946 -20.946 0.295) 29.624 9.884 ( -26.726 -26.726 0.178) 37.797 10.761 ( -18.617 -18.617 -1.530) 26.373 10.890 ( -16.035 -16.035 -0.319) 22.679 12.603 ( 2.339 2.339 2.740) 4.295 14.992 ( 6.507 6.507 -2.140) 9.448 15.217 ( 6.612 6.612 1.377) 9.452 15.684 ( 4.000 4.000 -1.427) 5.834======================= Grid point 240 (55/84) =======================q-point: ( 0.46 0.38 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.040 ( 0.300 0.886 0.526) 1.074 2.523 ( 0.728 6.671 -0.109) 6.712 2.589 ( 2.257 1.501 -0.252) 2.722 2.878 ( 2.909 9.423 1.462) 9.969 2.998 ( 1.585 1.677 0.850) 2.459 3.103 ( 5.718 8.494 2.013) 10.435 3.198 ( 3.516 13.258 -0.189) 13.717 3.371 ( 1.025 6.211 -1.720) 6.526 3.869 ( 1.813 14.098 -2.065) 14.363 4.386 ( -2.308 -13.145 -0.168) 13.347 5.539 ( 1.653 11.562 0.409) 11.687 5.640 ( 4.224 3.638 0.359) 5.586 7.215 ( -5.996 -16.655 0.753) 17.717 7.402 ( 8.833 -4.874 -2.930) 10.506 8.328 ( 22.649 1.354 1.224) 22.723 8.859 ( -22.750 -10.888 0.329) 25.224 8.871 ( -15.270 -0.790 2.064) 15.429 9.581 ( -5.518 -37.013 1.352) 37.446 10.440 ( -10.142 -16.217 -1.180) 19.163 10.703 ( -4.708 -28.096 -0.828) 28.499 12.630 ( 0.646 2.332 2.659) 3.595 15.079 ( 2.330 6.894 -2.484) 7.689 15.300 ( 2.073 6.622 0.891) 6.996 15.730 ( 1.045 5.103 -0.967) 5.298======================= Grid point 253 (56/84) =======================q-point: ( 0.46 0.46 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.052 ( 0.321 0.321 0.716) 0.848 2.609 ( 1.608 1.608 -0.163) 2.280 2.612 ( 1.310 1.310 -0.106) 1.856 3.003 ( 3.167 3.167 2.842) 5.304 3.025 ( 0.909 0.909 2.395) 2.718 3.209 ( 2.784 2.784 2.467) 4.647 3.433 ( 8.408 8.408 0.534) 11.903 3.456 ( 2.368 2.368 -2.107) 3.956 4.056 ( 4.335 4.335 -3.107) 6.872 4.173 ( -6.741 -6.741 -2.130) 9.768 5.691 ( 2.794 2.794 0.508) 3.984 5.692 ( 2.665 2.665 0.501) 3.802 6.978 ( -6.671 -6.671 0.880) 9.476 7.457 ( 6.365 6.365 -4.299) 9.976 8.481 ( 11.268 11.268 0.772) 15.954 8.681 ( -7.894 -7.894 0.810) 11.192 8.867 ( -4.304 -4.304 3.301) 6.924 8.992 ( -15.974 -15.974 2.525) 22.731 10.195 ( -8.540 -8.540 -1.287) 12.145 10.256 ( -13.434 -13.434 -1.040) 19.026 12.657 ( 0.625 0.625 2.752) 2.891 15.170 ( 2.409 2.409 -2.803) 4.412 15.383 ( 2.087 2.087 0.316) 2.968 15.791 ( 1.447 1.447 -0.630) 2.141======================= Grid point 338 (57/84) =======================q-point: ( 0.00 0.00 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.648 ( 0.000 0.000 8.709) 8.709 0.648 ( -0.000 -0.000 8.709) 8.709 1.115 ( 0.000 0.000 15.514) 15.514 1.379 ( -0.000 0.000 -5.943) 5.943 1.379 ( 0.000 0.000 -5.943) 5.943 1.851 ( -0.000 0.000 0.949) 0.949 1.851 ( 0.000 0.000 0.949) 0.949 2.265 ( 0.000 0.000 -10.777) 10.777 3.237 ( 0.000 0.000 0.392) 0.392 3.237 ( 0.000 0.000 0.392) 0.392 3.541 ( 0.000 0.000 2.015) 2.015 5.896 ( -0.000 -0.000 0.021) 0.021 8.191 ( 0.000 -0.000 1.226) 1.226 8.191 ( 0.000 0.000 1.226) 1.226 8.451 ( 0.000 0.000 -1.401) 1.401 8.451 ( 0.000 -0.000 -1.401) 1.401 9.110 ( -0.000 -0.000 0.359) 0.359 11.872 ( -0.000 -0.000 -0.170) 0.170 12.650 ( 0.000 0.000 0.301) 0.301 12.650 ( -0.000 0.000 0.301) 0.301 12.955 ( 0.000 0.000 -0.168) 0.168 12.955 ( -0.000 -0.000 -0.168) 0.168 15.021 ( 0.000 0.000 1.176) 1.176 15.098 ( 0.000 0.000 -0.296) 0.296======================= Grid point 339 (58/84) =======================q-point: ( 0.08 0.00 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.826 ( -0.627 0.000 14.761) 14.774 0.847 ( 17.259 0.000 6.952) 18.606 1.059 ( 15.726 0.000 -3.618) 16.137 1.407 ( 2.754 0.000 -5.871) 6.485 1.576 ( 15.662 0.000 -2.655) 15.886 1.861 ( 1.058 0.000 0.876) 1.373 1.998 ( 4.167 0.000 7.434) 8.522 2.208 ( 6.312 0.000 -9.889) 11.732 3.231 ( -0.595 0.000 0.356) 0.693 3.300 ( -0.553 0.000 0.764) 0.943 3.552 ( 9.891 0.000 -0.076) 9.892 5.781 ( -10.489 0.000 0.693) 10.512 8.305 ( 11.660 0.000 1.161) 11.717 8.560 ( 11.052 0.000 -1.304) 11.129 8.599 ( 12.178 0.000 -0.049) 12.178 9.105 ( 0.986 0.000 0.255) 1.018 9.289 ( 82.055 0.000 -11.178) 82.813 11.823 ( -4.556 0.000 -0.281) 4.565 12.620 ( -3.116 0.000 0.233) 3.125 12.818 ( 9.774 0.000 5.975) 11.456 12.919 ( -3.736 0.000 -0.111) 3.738 12.930 ( 2.775 0.000 -3.171) 4.214 14.578 ( -36.317 0.000 1.067) 36.333 15.032 ( -6.491 0.000 -0.066) 6.491======================= Grid point 340 (59/84) =======================q-point: ( 0.15 0.00 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.817 ( 6.826 0.000 4.415) 8.130 1.206 ( 18.019 0.000 5.924) 18.968 1.477 ( 4.396 0.000 -6.110) 7.527 1.515 ( 21.959 0.000 -4.379) 22.391 1.891 ( 1.984 0.000 0.674) 2.095 1.898 ( 15.713 0.000 1.107) 15.752 2.030 ( 5.835 0.000 -1.034) 5.925 2.503 ( 17.646 0.000 0.975) 17.673 3.214 ( -1.128 0.000 0.264) 1.159 3.247 ( -1.883 0.000 0.992) 2.128 3.903 ( 22.812 0.000 -1.777) 22.881 5.548 ( -12.430 0.000 0.973) 12.468 8.629 ( 21.202 0.000 0.980) 21.224 8.699 ( -4.858 0.000 1.902) 5.217 8.867 ( 20.221 0.000 -1.032) 20.248 9.280 ( 18.095 0.000 0.079) 18.096 10.584 ( 47.820 0.000 -8.709) 48.607 11.719 ( -5.537 0.000 -0.470) 5.557 12.530 ( -6.189 0.000 0.050) 6.189 12.598 ( -22.710 0.000 7.743) 23.994 12.810 ( -7.507 0.000 0.029) 7.508 13.324 ( 23.802 0.000 4.909) 24.303 14.025 ( -14.795 0.000 -9.860) 17.780 14.860 ( -10.809 0.000 -0.040) 10.809======================= Grid point 341 (60/84) =======================q-point: ( 0.23 0.00 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.084 ( 18.946 0.000 0.601) 18.955 1.475 ( 7.686 0.000 4.526) 8.920 1.605 ( 10.355 0.000 -4.942) 11.474 1.790 ( 7.565 0.000 -2.878) 8.094 1.935 ( 2.465 0.000 0.436) 2.504 2.175 ( 13.494 0.000 1.716) 13.602 2.223 ( 10.080 0.000 -2.626) 10.417 2.831 ( 15.674 0.000 3.152) 15.987 3.189 ( -1.498 0.000 0.157) 1.507 3.280 ( 6.053 0.000 -0.277) 6.059 4.374 ( 24.927 0.000 -1.501) 24.972 5.335 ( -8.804 0.000 0.840) 8.844 8.480 ( -15.989 0.000 2.072) 16.123 9.102 ( 26.975 0.000 0.727) 26.985 9.322 ( 26.242 0.000 -0.629) 26.249 9.685 ( 21.368 0.000 0.380) 21.372 11.214 ( 19.266 0.000 -2.965) 19.493 11.649 ( 0.003 0.000 -0.311) 0.312 12.103 ( -24.981 0.000 4.068) 25.310 12.381 ( -9.164 0.000 -0.189) 9.166 12.628 ( -11.309 0.000 0.182) 11.311 13.670 ( 11.573 0.000 12.150) 16.780 13.979 ( 5.405 0.000 -16.015) 16.903 14.637 ( -11.556 0.000 -0.086) 11.556======================= Grid point 342 (61/84) =======================q-point: ( 0.31 0.00 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.494 ( 22.414 0.000 0.441) 22.418 1.557 ( 2.537 0.000 0.621) 2.612 1.817 ( 9.838 0.000 -0.973) 9.886 1.886 ( 3.313 0.000 -1.054) 3.477 1.982 ( 2.272 0.000 0.285) 2.290 2.358 ( 4.278 0.000 -0.098) 4.279 2.382 ( 7.518 0.000 -1.090) 7.597 3.077 ( 8.852 0.000 4.249) 9.819 3.158 ( -1.567 0.000 0.072) 1.568 3.474 ( 12.736 0.000 -3.218) 13.136 4.836 ( 21.973 0.000 -0.932) 21.993 5.227 ( -2.114 0.000 0.841) 2.275 8.124 ( -19.733 0.000 0.731) 19.747 9.644 ( 28.220 0.000 0.477) 28.224 9.859 ( 28.660 0.000 -0.153) 28.660 10.068 ( 17.904 0.000 0.108) 17.904 11.386 ( 2.318 0.000 -0.312) 2.338 11.645 ( -14.247 0.000 4.739) 15.014 11.801 ( 5.234 0.000 -4.320) 6.786 12.177 ( -11.819 0.000 -0.425) 11.826 12.373 ( -14.981 0.000 0.254) 14.983 13.839 ( 6.816 0.000 9.198) 11.448 14.065 ( 1.809 0.000 -10.371) 10.527 14.438 ( -8.605 0.000 -0.009) 8.605======================= Grid point 343 (62/84) =======================q-point: ( 0.38 0.00 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.593 ( 1.260 0.000 0.085) 1.262 1.906 ( 13.244 0.000 2.469) 13.472 1.948 ( 9.239 0.000 -1.604) 9.378 1.969 ( 5.796 0.000 -0.319) 5.805 2.020 ( 1.592 0.000 0.180) 1.602 2.407 ( 1.336 0.000 2.725) 3.035 2.481 ( 2.840 0.000 -3.183) 4.266 3.131 ( -1.218 0.000 0.028) 1.218 3.162 ( 0.323 0.000 4.081) 4.094 3.712 ( 10.578 0.000 -5.917) 12.120 5.198 ( 14.716 0.000 -0.201) 14.717 5.244 ( 3.241 0.000 1.287) 3.487 7.762 ( -16.460 0.000 -1.515) 16.530 10.162 ( 24.390 0.000 0.326) 24.392 10.368 ( 12.834 0.000 0.013) 12.834 10.407 ( 27.162 0.000 0.361) 27.164 11.367 ( -11.760 0.000 0.113) 11.760 11.419 ( 1.573 0.000 0.299) 1.601 11.932 ( -13.006 0.000 -0.626) 13.021 11.938 ( 5.604 0.000 -0.607) 5.637 12.053 ( -17.669 0.000 0.141) 17.670 13.926 ( 1.867 0.000 6.111) 6.390 14.077 ( 0.940 0.000 -5.484) 5.564 14.300 ( -5.918 0.000 -0.137) 5.919======================= Grid point 344 (63/84) =======================q-point: ( 0.46 0.00 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.608 ( 0.392 0.000 0.018) 0.393 1.951 ( 0.613 0.000 0.168) 0.635 2.035 ( 0.942 0.000 0.611) 1.123 2.049 ( 1.519 0.000 -0.667) 1.659 2.260 ( 12.394 0.000 2.067) 12.565 2.416 ( -0.697 0.000 4.876) 4.926 2.494 ( -1.178 0.000 -4.658) 4.805 3.114 ( -0.465 0.000 0.016) 0.465 3.129 ( -2.173 0.000 2.530) 3.335 3.855 ( 3.880 0.000 -7.018) 8.019 5.299 ( 2.028 0.000 2.319) 3.080 5.400 ( 5.315 0.000 -0.228) 5.320 7.531 ( -6.462 0.000 -3.226) 7.222 10.532 ( 11.657 0.000 0.340) 11.662 10.550 ( 5.341 0.000 0.501) 5.365 10.859 ( 16.567 0.000 1.003) 16.597 11.199 ( -4.893 0.000 -1.910) 5.253 11.451 ( 1.160 0.000 0.865) 1.447 11.713 ( -8.003 0.000 -0.597) 8.025 11.729 ( -12.779 0.000 -0.516) 12.790 12.004 ( 1.507 0.000 0.399) 1.559 13.936 ( 0.030 0.000 2.575) 2.575 14.104 ( 1.085 0.000 -0.635) 1.257 14.211 ( -2.820 0.000 -0.726) 2.912======================= Grid point 352 (64/84) =======================q-point: ( 0.08 0.08 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.787 ( -3.787 -3.787 7.975) 9.606 0.859 ( 9.239 9.239 6.790) 14.725 1.328 ( 21.162 21.162 -1.357) 29.959 1.502 ( 5.763 5.763 -5.268) 9.705 1.647 ( 9.254 9.254 -2.521) 13.328 1.943 ( 4.982 4.982 0.429) 7.058 1.998 ( 0.059 0.059 3.628) 3.629 2.271 ( 9.295 9.295 -4.166) 13.790 3.174 ( -5.405 -5.405 0.686) 7.674 3.418 ( 8.952 8.952 0.409) 12.667 3.591 ( 6.863 6.863 -0.781) 9.737 5.700 ( -7.879 -7.879 0.881) 11.177 8.221 ( 1.260 1.260 1.264) 2.184 8.376 ( -4.016 -4.016 -0.754) 5.729 8.973 ( 21.692 21.692 0.234) 30.677 9.072 ( -2.151 -2.151 0.249) 3.053 10.026 ( 53.636 53.636 -11.267) 76.685 11.763 ( -5.704 -5.704 -0.394) 8.076 12.536 ( -5.679 -5.679 0.147) 8.032 12.827 ( -6.579 -6.579 0.052) 9.305 12.853 ( -5.319 -5.319 7.418) 10.565 13.133 ( 21.145 21.145 -0.170) 29.904 14.320 ( -20.267 -20.267 -3.657) 28.894 14.976 ( -5.591 -5.591 -0.068) 7.907======================= Grid point 353 (65/84) =======================q-point: ( 0.15 0.08 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.833 ( 9.708 3.288 2.524) 10.555 1.154 ( 18.333 -0.088 4.868) 18.969 1.574 ( 3.165 9.660 -4.127) 10.971 1.707 ( 13.939 12.478 -2.217) 18.839 1.902 ( 14.794 0.814 1.323) 14.875 2.020 ( 3.365 11.060 0.043) 11.561 2.068 ( 9.426 5.486 -2.753) 11.249 2.531 ( 15.299 3.088 1.461) 15.676 3.072 ( -4.427 -6.490 0.408) 7.866 3.505 ( 2.403 17.892 0.330) 18.056 3.908 ( 22.569 0.767 -1.344) 22.622 5.508 ( -11.004 -4.119 1.013) 11.793 8.393 ( 5.452 -17.636 0.801) 18.477 8.415 ( 15.510 -15.297 0.595) 21.793 8.980 ( -3.660 0.914 0.145) 3.775 9.435 ( 22.708 13.846 0.826) 26.609 10.902 ( 34.187 25.208 -6.739) 43.007 11.631 ( -6.999 -8.381 -0.587) 10.935 12.415 ( -7.009 -8.846 0.068) 11.286 12.556 ( -20.734 -4.217 6.212) 22.051 12.710 ( -8.499 -9.938 1.900) 13.214 13.576 ( 20.085 19.902 11.446) 30.504 14.068 ( -1.944 6.258 -17.272) 18.474 14.827 ( -9.463 -3.268 -0.241) 10.014======================= Grid point 354 (66/84) =======================q-point: ( 0.23 0.08 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.127 ( 19.244 5.146 0.298) 19.923 1.491 ( 14.724 0.641 4.694) 15.467 1.639 ( 4.446 6.932 -4.988) 9.628 1.857 ( 4.236 4.047 -1.003) 5.943 2.076 ( 2.951 12.930 0.730) 13.283 2.190 ( 12.822 0.384 1.118) 12.876 2.296 ( 10.973 8.821 -3.322) 14.466 2.823 ( 14.100 -0.842 3.073) 14.455 3.020 ( -0.615 -7.647 -0.973) 7.733 3.575 ( 5.545 20.372 0.031) 21.114 4.379 ( 24.982 0.659 -1.141) 25.016 5.310 ( -8.625 -2.629 0.867) 9.058 8.384 ( -8.261 -11.167 1.851) 14.014 8.828 ( 24.964 -23.653 0.574) 34.395 9.034 ( 11.504 -18.294 -0.456) 21.615 9.840 ( 18.859 7.119 0.539) 20.165 11.332 ( 7.868 6.738 -2.061) 10.562 11.562 ( 4.092 -5.802 -1.184) 7.198 12.133 ( -20.807 2.432 3.514) 21.241 12.261 ( -8.910 -9.845 -0.114) 13.279 12.521 ( -11.024 -9.796 0.991) 14.781 13.840 ( 9.448 13.708 11.774) 20.391 14.193 ( 9.643 20.100 -15.108) 26.930 14.629 ( -10.378 -0.497 -0.514) 10.403======================= Grid point 355 (67/84) =======================q-point: ( 0.31 0.08 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.528 ( 20.073 4.466 0.225) 20.565 1.649 ( 4.916 8.179 1.436) 9.650 1.807 ( 10.374 0.856 -1.978) 10.595 1.921 ( 2.812 2.141 -0.408) 3.558 2.124 ( 1.988 13.394 0.553) 13.552 2.378 ( 6.586 0.697 1.088) 6.712 2.451 ( 5.559 8.099 -2.302) 10.090 3.003 ( 2.627 -7.404 2.028) 8.113 3.078 ( 6.958 -2.658 -0.139) 7.450 3.727 ( 9.707 20.198 -1.486) 22.458 4.841 ( 22.001 0.690 -0.733) 22.024 5.199 ( -2.524 -2.921 0.851) 3.953 8.114 ( -17.261 -1.577 0.795) 17.351 9.347 ( 27.910 -27.660 0.299) 39.296 9.374 ( 21.352 -34.846 0.078) 40.868 10.159 ( 13.978 -2.172 -0.336) 14.149 11.323 ( -2.839 -9.985 -0.312) 10.385 11.694 ( 1.306 -0.092 1.836) 2.256 11.792 ( -12.930 4.157 -1.545) 13.670 12.093 ( -6.945 -6.708 -0.397) 9.664 12.290 ( -12.586 -6.420 0.786) 14.150 14.005 ( 7.730 14.493 7.805) 18.185 14.315 ( 2.034 22.826 -8.954) 24.603 14.452 ( -7.005 1.606 -0.045) 7.187======================= Grid point 356 (68/84) =======================q-point: ( 0.38 0.08 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.667 ( 1.572 7.409 0.064) 7.574 1.924 ( 5.170 1.264 1.210) 5.458 1.975 ( 16.547 4.106 -0.355) 17.052 2.001 ( 6.325 2.863 -0.759) 6.984 2.153 ( 1.075 12.657 0.252) 12.705 2.457 ( 2.048 3.775 3.336) 5.438 2.533 ( 2.936 6.421 -3.500) 7.880 3.027 ( 0.564 -7.046 -0.415) 7.080 3.153 ( 0.184 -1.559 1.980) 2.527 3.915 ( 8.765 18.004 -3.564) 20.339 5.199 ( 8.695 -1.519 1.121) 8.898 5.212 ( 8.826 -1.645 -0.021) 8.978 7.785 ( -15.254 2.161 -1.309) 15.462 9.801 ( 21.783 -40.347 0.571) 45.855 9.883 ( 26.730 -27.044 0.178) 38.025 10.369 ( 7.245 -14.170 -0.772) 15.933 11.274 ( -2.813 -19.553 0.058) 19.754 11.515 ( -10.827 6.711 0.384) 12.744 11.628 ( -10.757 -11.232 -0.500) 15.560 12.049 ( 0.164 -0.541 -0.230) 0.610 12.055 ( -10.037 2.915 0.413) 10.460 14.127 ( 4.526 16.371 7.170) 18.437 14.293 ( -1.909 16.380 -6.154) 17.601 14.367 ( -3.164 11.200 -0.694) 11.659======================= Grid point 357 (69/84) =======================q-point: ( 0.46 0.08 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.686 ( 0.446 7.673 -0.024) 7.686 1.955 ( 0.559 0.390 0.082) 0.686 2.075 ( 2.027 3.433 -0.513) 4.019 2.164 ( 0.375 11.290 -0.269) 11.300 2.307 ( 12.891 4.984 1.989) 13.964 2.461 ( -2.263 4.268 4.405) 6.538 2.560 ( 0.088 7.110 -3.757) 8.042 3.035 ( 0.384 -5.971 -1.501) 6.168 3.116 ( -2.512 -1.443 1.833) 3.428 4.037 ( 3.361 16.626 -4.656) 17.590 5.256 ( 1.853 -4.457 2.165) 5.290 5.406 ( 5.328 0.656 -0.180) 5.371 7.570 ( -6.045 3.832 -2.897) 7.721 10.172 ( 14.733 -35.090 0.519) 38.061 10.326 ( 15.915 -20.434 0.266) 25.902 10.416 ( -2.646 -32.199 -0.258) 32.308 11.170 ( -7.295 -38.705 -0.165) 39.387 11.357 ( -4.750 2.742 -0.970) 5.570 11.457 ( -4.331 -4.035 0.524) 5.943 11.896 ( -4.503 15.230 0.205) 15.883 12.072 ( 0.666 -0.923 0.064) 1.140 14.185 ( 1.851 19.097 5.939) 20.085 14.273 ( -1.129 8.289 -1.133) 8.442 14.315 ( -1.315 19.917 -3.817) 20.322======================= Grid point 366 (70/84) =======================q-point: ( 0.15 0.15 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.987 ( 12.659 12.659 0.580) 17.912 1.274 ( 11.791 11.791 4.608) 17.300 1.765 ( 7.242 7.242 -3.512) 10.827 1.858 ( 3.685 3.685 -0.728) 5.262 1.971 ( 7.916 7.916 1.361) 11.277 2.251 ( 10.803 10.803 -0.831) 15.300 2.263 ( 13.340 13.340 -1.829) 18.954 2.632 ( 7.385 7.385 1.269) 10.520 2.966 ( -4.243 -4.243 -0.923) 6.071 3.882 ( 14.296 14.296 0.369) 20.222 3.974 ( 12.431 12.431 -0.873) 17.601 5.391 ( -7.667 -7.667 1.036) 10.892 8.129 ( -8.579 -8.579 0.666) 12.151 8.244 ( -0.917 -0.917 0.896) 1.576 8.919 ( -6.128 -6.128 -0.217) 8.669 9.697 ( 11.870 11.870 1.675) 16.870 11.352 ( 19.166 19.166 -4.252) 27.436 11.429 ( -11.374 -11.374 -0.666) 16.098 12.239 ( -9.227 -9.227 0.054) 13.048 12.445 ( -13.206 -13.206 0.392) 18.680 12.459 ( -8.682 -8.682 6.324) 13.811 13.899 ( 12.749 12.749 13.733) 22.665 14.313 ( 16.631 16.631 -17.446) 29.284 14.745 ( -4.693 -4.693 -1.683) 6.847======================= Grid point 367 (71/84) =======================q-point: ( 0.23 0.15 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.298 ( 18.622 12.284 -0.001) 22.309 1.557 ( 15.877 7.131 3.503) 17.754 1.840 ( 2.209 12.022 -2.905) 12.563 1.910 ( 2.217 1.791 -0.453) 2.886 2.180 ( 11.284 0.019 0.878) 11.319 2.395 ( 5.279 17.701 1.415) 18.525 2.511 ( 9.920 11.327 -2.331) 15.237 2.799 ( 8.697 -1.573 3.618) 9.550 2.928 ( 1.263 -1.560 -4.670) 5.083 4.015 ( 6.583 24.370 0.058) 25.244 4.411 ( 24.845 2.995 -0.411) 25.028 5.233 ( -7.891 -5.300 0.920) 9.550 8.054 ( -0.592 -19.848 1.321) 19.901 8.371 ( 13.168 -20.269 0.509) 24.177 8.773 ( -7.647 -9.767 -0.508) 12.414 9.885 ( 7.666 -1.610 0.936) 7.889 11.204 ( -11.198 -14.968 -0.599) 18.702 11.634 ( 9.166 7.752 -2.562) 12.275 12.060 ( -9.024 -10.558 0.156) 13.889 12.114 ( -18.009 -9.073 0.925) 20.187 12.350 ( -4.780 -3.163 3.178) 6.553 14.124 ( 11.111 15.059 7.368) 20.113 14.542 ( 2.703 6.144 -1.450) 6.867 14.702 ( 3.418 14.869 -8.876) 17.651======================= Grid point 368 (72/84) =======================q-point: ( 0.31 0.15 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.676 ( 19.014 10.640 0.021) 21.788 1.823 ( 9.450 8.667 3.389) 13.263 1.900 ( 5.502 9.099 -3.479) 11.187 1.956 ( 3.425 2.005 -0.419) 3.991 2.350 ( 5.491 2.683 1.036) 6.198 2.487 ( 4.983 16.195 1.637) 17.023 2.637 ( 4.145 9.067 -1.863) 10.142 2.902 ( 2.535 -1.648 -0.023) 3.024 3.039 ( 7.448 -1.144 -1.197) 7.630 4.165 ( 8.578 24.161 -0.583) 25.645 4.870 ( 21.833 2.563 -0.301) 21.985 5.116 ( -3.644 -5.595 0.884) 6.736 8.010 ( -6.336 -11.466 1.077) 13.145 8.715 ( 10.555 -30.339 0.172) 32.123 8.727 ( 16.572 -31.629 -0.525) 35.711 9.993 ( 3.201 -12.658 -0.356) 13.061 10.995 ( -10.704 -21.128 -0.348) 23.688 11.666 ( -6.591 -3.085 -0.885) 7.331 11.755 ( -18.226 -12.052 0.480) 21.856 11.949 ( -1.484 -8.390 -0.428) 8.531 12.274 ( -3.082 6.256 2.055) 7.270 14.324 ( 9.177 17.099 5.531) 20.178 14.505 ( -2.706 4.104 -0.560) 4.947 14.796 ( 3.286 23.948 -6.061) 24.920======================= Grid point 369 (73/84) =======================q-point: ( 0.38 0.15 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.859 ( 2.285 11.755 0.052) 11.975 1.952 ( 1.578 1.559 0.129) 2.222 2.089 ( 7.682 6.816 -0.761) 10.298 2.107 ( 17.225 8.954 -0.073) 19.413 2.407 ( 1.563 8.943 0.835) 9.117 2.582 ( 3.981 12.322 1.805) 13.074 2.706 ( 3.204 9.304 -1.786) 10.001 2.931 ( 0.774 -1.388 -1.858) 2.445 3.124 ( 0.755 -0.564 0.878) 1.288 4.324 ( 7.223 23.011 -1.463) 24.162 5.096 ( 1.185 -7.326 1.302) 7.535 5.231 ( 14.888 2.155 -0.182) 15.044 7.823 ( -10.820 0.698 -0.730) 10.868 8.954 ( 17.817 -44.645 0.203) 48.069 9.219 ( 28.151 -38.532 -0.001) 47.720 9.980 ( -5.447 -23.230 -0.825) 23.874 10.754 ( -15.452 -29.479 -0.121) 33.283 11.432 ( -13.852 -13.928 0.197) 19.644 11.478 ( -10.220 -7.852 -0.225) 12.890 11.951 ( 0.369 -9.153 -0.283) 9.164 12.229 ( -1.659 12.381 1.244) 12.554 14.438 ( 1.135 11.249 2.442) 11.566 14.503 ( 3.830 15.709 1.263) 16.218 14.820 ( -0.239 25.174 -3.748) 25.452======================= Grid point 370 (74/84) =======================q-point: ( 0.46 0.15 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.883 ( 0.571 12.070 -0.083) 12.084 1.968 ( 0.376 0.980 -0.062) 1.052 2.183 ( 2.340 7.800 -0.945) 8.198 2.358 ( 4.664 7.536 -1.077) 8.928 2.469 ( 6.703 9.129 2.737) 11.651 2.618 ( -0.600 14.021 1.618) 14.127 2.752 ( 1.230 11.605 -1.492) 11.765 2.941 ( 0.345 -2.940 -2.879) 4.129 3.091 ( -2.504 -0.119 1.279) 2.814 4.425 ( 2.787 22.132 -1.977) 22.394 5.129 ( 1.365 -8.573 1.760) 8.857 5.430 ( 5.279 1.936 -0.069) 5.623 7.661 ( -4.722 4.798 -1.991) 7.021 9.338 ( 19.710 -47.917 0.111) 51.813 9.771 ( -14.143 -32.852 -0.269) 35.767 9.779 ( 27.123 -34.924 0.054) 44.219 10.371 ( -23.170 -39.544 0.002) 45.832 11.249 ( -4.723 -13.024 -0.438) 13.861 11.339 ( -3.636 -9.218 0.245) 9.912 11.953 ( -0.024 -10.752 -0.091) 10.752 12.208 ( -0.520 15.176 0.750) 15.204 14.442 ( 0.080 10.789 -0.609) 10.806 14.569 ( 1.868 19.084 4.316) 19.655 14.808 ( -0.552 26.068 -3.269) 26.278======================= Grid point 380 (75/84) =======================q-point: ( 0.23 0.23 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.585 ( 16.849 16.849 -0.102) 23.828 1.763 ( 13.350 13.350 3.280) 19.162 1.940 ( 1.521 1.521 -0.479) 2.204 2.042 ( 6.993 6.993 -2.853) 10.293 2.216 ( 5.237 5.237 1.117) 7.490 2.662 ( 5.368 5.368 1.278) 7.698 2.740 ( 13.799 13.799 -0.847) 19.534 2.782 ( 2.183 2.183 5.674) 6.459 2.958 ( 3.890 3.890 -8.563) 10.177 4.474 ( 15.710 15.710 0.270) 22.219 4.520 ( 15.035 15.035 -0.234) 21.264 5.111 ( -6.936 -6.936 0.931) 9.853 7.738 ( -10.924 -10.924 1.033) 15.483 8.112 ( -5.698 -5.698 0.297) 8.063 8.578 ( -11.554 -11.554 -0.612) 16.352 9.826 ( -3.561 -3.561 0.570) 5.068 10.892 ( -16.454 -16.454 -0.458) 23.274 11.724 ( 0.434 0.434 -2.164) 2.249 11.802 ( -19.954 -19.954 0.379) 28.222 11.853 ( -10.436 -10.436 0.222) 14.761 12.377 ( 2.862 2.862 2.994) 5.034 14.405 ( 13.453 13.453 5.093) 19.696 14.572 ( 1.141 1.141 -0.160) 1.622 15.012 ( 12.952 12.952 -6.708) 19.506======================= Grid point 381 (76/84) =======================q-point: ( 0.31 0.23 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.923 ( 15.951 13.679 0.264) 21.015 1.965 ( 2.750 3.496 -0.633) 4.493 2.032 ( 11.820 10.741 3.307) 16.310 2.127 ( 4.833 11.713 -3.223) 13.074 2.366 ( 8.165 0.741 0.921) 8.250 2.726 ( 3.037 2.079 -0.769) 3.760 2.803 ( 2.446 11.414 3.888) 12.304 2.989 ( 5.763 9.989 -2.166) 11.734 3.064 ( 8.418 4.768 -3.288) 10.218 4.635 ( 7.700 23.708 -0.109) 24.927 4.946 ( 21.034 5.260 0.012) 21.682 4.987 ( -5.225 -7.526 0.911) 9.207 7.656 ( 2.067 -21.006 0.776) 21.122 8.160 ( 10.528 -22.649 0.117) 24.976 8.330 ( -12.779 -14.623 -0.659) 19.431 9.747 ( -5.466 -11.380 -0.134) 12.625 10.570 ( -17.132 -22.083 -0.221) 27.950 11.395 ( -20.904 -22.965 0.257) 31.055 11.567 ( -13.956 -6.847 -0.644) 15.559 11.745 ( -2.592 -13.313 -0.559) 13.574 12.423 ( 1.803 7.219 2.204) 7.761 14.577 ( 3.262 7.049 2.126) 8.053 14.667 ( 9.419 13.883 0.864) 16.799 15.185 ( 5.397 15.857 -3.940) 17.207======================= Grid point 382 (77/84) =======================q-point: ( 0.38 0.23 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.982 ( 0.802 1.586 -0.032) 1.777 2.100 ( 2.529 12.602 0.075) 12.854 2.269 ( 9.657 11.501 0.276) 15.020 2.309 ( 13.354 11.489 -1.349) 17.668 2.501 ( 6.043 3.410 1.123) 7.029 2.805 ( 5.002 2.189 -1.500) 5.662 2.853 ( 2.488 10.898 2.008) 11.358 3.027 ( -0.047 9.300 -2.550) 9.643 3.194 ( 3.095 9.840 0.095) 10.316 4.773 ( 6.106 22.536 -0.275) 23.350 4.926 ( -0.943 -9.888 0.941) 9.977 5.294 ( 14.303 4.262 0.040) 14.925 7.741 ( 2.552 -12.028 -0.025) 12.296 8.182 ( 1.980 -31.381 -0.370) 31.445 8.507 ( 24.453 -32.396 0.071) 40.588 9.562 ( -14.667 -17.956 -0.437) 23.189 10.200 ( -22.107 -27.241 0.015) 35.083 11.046 ( -13.886 -25.107 0.093) 28.691 11.288 ( -13.454 -11.702 -0.309) 17.834 11.696 ( -2.279 -17.091 -0.342) 17.245 12.447 ( 0.740 9.369 1.563) 9.527 14.628 ( 2.341 9.679 -0.163) 9.960 14.827 ( 6.412 15.495 2.190) 16.911 15.243 ( 1.210 17.997 -2.514) 18.212======================= Grid point 383 (78/84) =======================q-point: ( 0.46 0.23 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.992 ( 0.275 1.501 -0.051) 1.527 2.128 ( 0.688 12.655 -0.074) 12.674 2.377 ( 2.552 12.158 -0.690) 12.442 2.487 ( 3.371 5.450 -1.031) 6.490 2.633 ( 6.424 9.493 1.404) 11.548 2.889 ( 1.015 9.611 0.992) 9.716 2.898 ( 3.730 1.784 -2.111) 4.643 3.007 ( -1.597 10.715 -0.954) 10.876 3.193 ( -1.661 13.153 0.453) 13.265 4.856 ( 2.209 20.249 0.155) 20.370 4.932 ( 0.704 -10.249 0.585) 10.290 5.484 ( 5.048 3.630 0.059) 6.218 7.708 ( -2.679 -1.654 -0.773) 3.242 8.419 ( 15.800 -44.715 -0.384) 47.426 9.063 ( 31.319 -35.403 0.240) 47.269 9.211 ( -17.519 -23.207 -0.194) 29.078 9.695 ( -29.520 -30.491 0.125) 42.440 10.877 ( -3.903 -24.907 -0.049) 25.211 11.098 ( -5.217 -15.285 -0.143) 16.152 11.665 ( -0.867 -18.928 -0.266) 18.949 12.455 ( 0.178 10.200 1.191) 10.270 14.662 ( 0.998 11.493 -0.877) 11.570 14.910 ( 2.128 15.575 2.604) 15.934 15.252 ( 0.019 19.204 -1.996) 19.308======================= Grid point 394 (79/84) =======================q-point: ( 0.31 0.31 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.991 ( 1.282 1.282 0.009) 1.813 2.221 ( 14.165 14.165 -0.743) 20.046 2.252 ( 8.937 8.937 3.243) 13.048 2.337 ( 10.747 10.747 -3.203) 15.532 2.426 ( 7.066 7.066 1.320) 10.080 2.767 ( 3.103 3.103 -1.416) 4.611 2.935 ( 4.375 4.375 3.642) 7.179 3.134 ( 4.529 4.529 -4.273) 7.699 3.272 ( 13.146 13.146 -0.437) 18.596 4.835 ( -7.578 -7.578 0.968) 10.761 5.053 ( 13.554 13.554 0.268) 19.170 5.075 ( 12.917 12.917 -0.143) 18.268 7.358 ( -7.643 -7.643 0.055) 10.809 7.902 ( -3.094 -3.094 0.170) 4.378 8.044 ( -15.461 -15.461 -0.349) 21.869 9.562 ( -8.878 -8.878 0.226) 12.557 10.149 ( -21.632 -21.632 -0.034) 30.592 10.912 ( -25.560 -25.560 -0.017) 36.147 11.421 ( -14.778 -14.778 -1.182) 20.932 11.429 ( -11.943 -11.943 0.214) 16.891 12.532 ( 4.057 4.057 1.967) 6.065 14.701 ( 6.170 6.170 0.109) 8.727 14.915 ( 10.891 10.891 1.419) 15.468 15.412 ( 8.009 8.009 -2.454) 11.589======================= Grid point 395 (80/84) =======================q-point: ( 0.38 0.31 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.012 ( 0.837 1.467 0.095) 1.691 2.327 ( 2.153 10.345 0.054) 10.567 2.454 ( 8.001 4.235 0.172) 9.054 2.543 ( 8.495 13.726 -0.715) 16.158 2.636 ( 13.300 12.331 0.713) 18.151 2.853 ( 5.488 3.252 -1.275) 6.505 3.005 ( 2.787 6.539 1.748) 7.320 3.190 ( 1.448 6.915 -1.977) 7.336 3.469 ( 6.403 15.494 -0.439) 16.771 4.715 ( -4.311 -11.300 0.886) 12.127 5.181 ( 5.255 18.821 0.014) 19.541 5.390 ( 13.260 5.328 0.148) 14.291 7.385 ( 9.834 -17.689 -0.512) 20.245 7.759 ( -12.827 -17.359 -0.073) 21.584 8.048 ( 17.440 -13.494 0.302) 22.053 9.324 ( -17.600 -7.221 0.404) 19.028 9.712 ( -24.364 -23.088 0.121) 33.566 10.485 ( -16.320 -31.881 0.033) 35.816 11.036 ( -18.880 -14.026 -0.587) 23.528 11.300 ( -5.435 -23.044 -0.326) 23.678 12.587 ( 1.746 5.186 1.696) 5.729 14.808 ( 4.610 8.640 -0.740) 9.820 15.082 ( 6.327 10.709 1.320) 12.508 15.515 ( 3.052 10.269 -1.556) 10.825======================= Grid point 396 (81/84) =======================q-point: ( 0.46 0.31 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.023 ( 0.295 1.578 0.138) 1.611 2.355 ( 0.775 10.383 -0.044) 10.412 2.551 ( 2.346 2.321 0.024) 3.300 2.647 ( 2.492 14.270 -0.540) 14.496 2.860 ( 7.804 13.775 -0.066) 15.832 2.948 ( 3.156 3.495 -0.701) 4.761 3.034 ( 0.102 7.531 1.022) 7.600 3.200 ( -0.053 8.536 -0.712) 8.566 3.524 ( 0.348 17.844 -0.507) 17.855 4.670 ( -0.766 -14.320 0.801) 14.363 5.254 ( 2.028 18.144 -0.014) 18.257 5.565 ( 4.628 4.505 0.158) 6.460 7.550 ( -2.674 -14.169 0.099) 14.419 7.688 ( 11.188 -29.136 -0.959) 31.225 8.518 ( 28.178 -19.129 0.525) 34.061 8.931 ( -17.333 -5.877 0.390) 18.307 9.188 ( -28.657 -21.643 0.088) 35.912 10.302 ( -3.774 -33.892 0.366) 34.103 10.765 ( -7.629 -18.460 -0.498) 19.981 11.226 ( -2.038 -26.066 -0.419) 26.149 12.607 ( 0.452 5.635 1.512) 5.852 14.871 ( 1.705 9.752 -1.226) 9.976 15.162 ( 2.038 10.461 1.370) 10.745 15.548 ( 0.684 11.550 -1.161) 11.628======================= Grid point 408 (82/84) =======================q-point: ( 0.38 0.38 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.037 ( 1.022 1.022 0.252) 1.467 2.482 ( 4.500 4.500 -0.122) 6.366 2.510 ( 3.828 3.828 -0.116) 5.414 2.790 ( 10.192 10.192 0.919) 14.443 2.910 ( 14.308 14.308 0.360) 20.238 2.931 ( 4.826 4.826 -0.545) 6.846 3.125 ( 5.455 5.455 1.119) 7.796 3.290 ( 3.506 3.506 -1.518) 5.185 3.723 ( 9.729 9.729 -1.023) 13.797 4.507 ( -9.393 -9.393 0.472) 13.291 5.483 ( 8.404 8.404 0.281) 11.889 5.489 ( 8.221 8.221 0.120) 11.626 7.215 ( 0.715 0.715 -1.235) 1.596 7.439 ( -14.733 -14.733 0.303) 20.838 8.010 ( 9.275 9.275 0.495) 13.126 9.201 ( -8.997 -8.997 1.321) 12.792 9.294 ( -20.878 -20.878 0.192) 29.526 9.887 ( -26.108 -26.108 0.109) 36.922 10.731 ( -18.515 -18.515 -0.962) 26.202 10.883 ( -16.434 -16.434 -0.201) 23.241 12.657 ( 2.287 2.287 1.722) 3.664 14.951 ( 5.884 5.884 -1.250) 8.415 15.243 ( 5.979 5.979 0.782) 8.491 15.655 ( 4.700 4.700 -0.933) 6.712======================= Grid point 409 (83/84) =======================q-point: ( 0.46 0.38 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.050 ( 0.362 1.149 0.332) 1.249 2.521 ( 0.864 6.613 -0.071) 6.669 2.584 ( 2.188 1.537 -0.162) 2.679 2.908 ( 2.517 11.565 0.969) 11.875 3.020 ( 3.180 3.662 0.894) 4.932 3.140 ( 7.809 12.739 0.870) 14.967 3.197 ( 1.559 10.273 0.386) 10.398 3.332 ( 0.951 5.111 -1.496) 5.410 3.826 ( 1.501 12.677 -1.439) 12.847 4.383 ( -3.030 -14.878 -0.068) 15.184 5.547 ( 1.717 11.764 0.251) 11.892 5.647 ( 4.235 3.770 0.232) 5.675 7.229 ( -5.736 -16.449 0.451) 17.426 7.346 ( 8.018 -6.095 -1.723) 10.218 8.351 ( 23.262 1.316 0.638) 23.307 8.864 ( -23.837 -11.860 0.161) 26.625 8.914 ( -14.737 1.968 1.382) 14.932 9.608 ( -4.501 -36.049 0.872) 36.340 10.417 ( -9.960 -16.505 -0.766) 19.292 10.686 ( -4.984 -28.278 -0.541) 28.719 12.683 ( 0.606 2.518 1.702) 3.099 15.029 ( 2.079 6.409 -1.585) 6.921 15.318 ( 1.887 5.731 0.580) 6.061 15.711 ( 1.281 5.651 -0.643) 5.830======================= Grid point 422 (84/84) =======================q-point: ( 0.46 0.46 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.066 ( 0.413 0.413 0.435) 0.729 2.606 ( 1.719 1.719 -0.100) 2.433 2.610 ( 1.322 1.322 -0.067) 1.871 3.062 ( 3.572 3.572 1.986) 5.428 3.076 ( 2.139 2.139 1.741) 3.490 3.272 ( 2.937 2.937 2.812) 5.016 3.399 ( 1.874 1.874 -2.546) 3.675 3.441 ( 10.050 10.050 0.028) 14.213 3.992 ( 3.752 3.752 -2.141) 5.721 4.132 ( -8.767 -8.767 -1.310) 12.467 5.701 ( 2.840 2.840 0.311) 4.028 5.702 ( 2.743 2.743 0.300) 3.891 6.996 ( -6.604 -6.604 0.550) 9.355 7.375 ( 5.125 5.125 -2.518) 7.673 8.491 ( 9.600 9.600 0.164) 13.578 8.700 ( -6.124 -6.124 0.689) 8.688 8.933 ( -3.993 -3.993 2.127) 6.034 9.042 ( -14.446 -14.446 1.589) 20.491 10.169 ( -8.467 -8.467 -0.887) 12.007 10.235 ( -13.799 -13.799 -0.709) 19.528 12.712 ( 0.674 0.674 1.781) 2.020 15.114 ( 2.223 2.223 -1.811) 3.628 15.389 ( 1.791 1.791 0.206) 2.542 15.779 ( 1.628 1.628 -0.403) 2.338=================== 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 3/20280 10.0 859.541 859.541 268.096 0.000 0.000 0.000 3/20280 20.0 282.245 282.245 35.094 -0.000 0.000 0.000 3/20280 30.0 177.030 177.030 16.790 -0.000 0.000 0.000 3/20280 40.0 125.283 125.283 11.336 -0.000 0.000 0.000 3/20280 50.0 95.065 95.065 8.565 -0.000 0.000 0.000 3/20280 60.0 75.396 75.396 6.816 -0.000 0.000 0.000 3/20280 70.0 61.592 61.592 5.598 -0.000 0.000 0.000 3/20280 80.0 51.452 51.452 4.705 -0.000 0.000 0.000 3/20280 90.0 43.790 43.790 4.029 -0.000 0.000 0.000 3/20280 100.0 37.877 37.877 3.506 -0.000 0.000 0.000 3/20280 110.0 33.232 33.232 3.094 -0.000 0.000 0.000 3/20280 120.0 29.523 29.523 2.763 -0.000 0.000 0.000 3/20280 130.0 26.515 26.515 2.494 -0.000 0.000 0.000 3/20280 140.0 24.041 24.041 2.271 -0.000 0.000 0.000 3/20280 150.0 21.978 21.978 2.084 -0.000 0.000 0.000 3/20280 160.0 20.236 20.236 1.925 -0.000 0.000 0.000 3/20280 170.0 18.749 18.749 1.789 -0.000 0.000 0.000 3/20280 180.0 17.467 17.467 1.671 -0.000 0.000 0.000 3/20280 190.0 16.350 16.350 1.568 -0.000 0.000 0.000 3/20280 200.0 15.370 15.370 1.478 -0.000 0.000 0.000 3/20280 210.0 14.503 14.503 1.397 -0.000 0.000 0.000 3/20280 220.0 13.731 13.731 1.325 -0.000 0.000 0.000 3/20280 230.0 13.039 13.039 1.260 -0.000 0.000 0.000 3/20280 240.0 12.415 12.415 1.202 -0.000 0.000 0.000 3/20280 250.0 11.849 11.849 1.148 -0.000 0.000 0.000 3/20280 260.0 11.335 11.335 1.100 -0.000 0.000 0.000 3/20280 270.0 10.864 10.864 1.055 -0.000 0.000 0.000 3/20280 280.0 10.432 10.432 1.014 -0.000 0.000 0.000 3/20280 290.0 10.034 10.034 0.977 -0.000 0.000 0.000 3/20280 300.0 9.666 9.666 0.942 -0.000 0.000 0.000 3/20280 310.0 9.325 9.325 0.909 -0.000 0.000 0.000 3/20280 320.0 9.008 9.008 0.879 -0.000 0.000 0.000 3/20280 330.0 8.712 8.712 0.850 -0.000 0.000 0.000 3/20280 340.0 8.435 8.435 0.824 -0.000 0.000 0.000 3/20280 350.0 8.176 8.176 0.799 -0.000 0.000 0.000 3/20280 360.0 7.933 7.933 0.776 -0.000 0.000 0.000 3/20280 370.0 7.704 7.704 0.754 -0.000 0.000 0.000 3/20280 380.0 7.488 7.488 0.733 -0.000 0.000 0.000 3/20280 390.0 7.285 7.285 0.713 -0.000 0.000 0.000 3/20280 400.0 7.092 7.092 0.695 -0.000 0.000 0.000 3/20280 410.0 6.909 6.909 0.677 -0.000 0.000 0.000 3/20280 420.0 6.736 6.736 0.660 -0.000 0.000 0.000 3/20280 430.0 6.572 6.572 0.644 -0.000 0.000 0.000 3/20280 440.0 6.415 6.415 0.629 -0.000 0.000 0.000 3/20280 450.0 6.266 6.266 0.615 -0.000 0.000 0.000 3/20280 460.0 6.124 6.124 0.601 -0.000 0.000 0.000 3/20280 470.0 5.988 5.988 0.588 -0.000 0.000 0.000 3/20280 480.0 5.858 5.858 0.575 -0.000 0.000 0.000 3/20280 490.0 5.734 5.734 0.563 -0.000 0.000 0.000 3/20280 500.0 5.615 5.615 0.552 -0.000 0.000 0.000 3/20280 510.0 5.501 5.501 0.540 -0.000 0.000 0.000 3/20280 520.0 5.391 5.391 0.530 -0.000 0.000 0.000 3/20280 530.0 5.286 5.286 0.520 -0.000 0.000 0.000 3/20280 540.0 5.185 5.185 0.510 -0.000 0.000 0.000 3/20280 550.0 5.088 5.088 0.500 -0.000 0.000 0.000 3/20280 560.0 4.994 4.994 0.491 -0.000 0.000 0.000 3/20280 570.0 4.904 4.904 0.482 -0.000 0.000 0.000 3/20280 580.0 4.817 4.817 0.474 -0.000 0.000 0.000 3/20280 590.0 4.733 4.733 0.466 -0.000 0.000 0.000 3/20280 600.0 4.652 4.652 0.458 -0.000 0.000 0.000 3/20280 610.0 4.574 4.574 0.450 -0.000 0.000 0.000 3/20280 620.0 4.499 4.499 0.443 -0.000 0.000 0.000 3/20280 630.0 4.425 4.425 0.436 -0.000 0.000 0.000 3/20280 640.0 4.355 4.355 0.429 -0.000 0.000 0.000 3/20280 650.0 4.286 4.286 0.422 -0.000 0.000 0.000 3/20280 660.0 4.220 4.220 0.415 -0.000 0.000 0.000 3/20280 670.0 4.156 4.156 0.409 -0.000 0.000 0.000 3/20280 680.0 4.093 4.093 0.403 -0.000 0.000 0.000 3/20280 690.0 4.033 4.033 0.397 -0.000 0.000 0.000 3/20280 700.0 3.974 3.974 0.391 -0.000 0.000 0.000 3/20280 710.0 3.917 3.917 0.386 -0.000 0.000 0.000 3/20280 720.0 3.862 3.862 0.380 -0.000 0.000 0.000 3/20280 730.0 3.808 3.808 0.375 -0.000 0.000 0.000 3/20280 740.0 3.755 3.755 0.370 -0.000 0.000 0.000 3/20280 750.0 3.704 3.704 0.365 -0.000 0.000 0.000 3/20280 760.0 3.655 3.655 0.360 -0.000 0.000 0.000 3/20280 770.0 3.607 3.607 0.355 -0.000 0.000 0.000 3/20280 780.0 3.560 3.560 0.351 -0.000 0.000 0.000 3/20280 790.0 3.514 3.514 0.346 -0.000 0.000 0.000 3/20280 800.0 3.469 3.469 0.342 -0.000 0.000 0.000 3/20280 810.0 3.426 3.426 0.338 -0.000 0.000 0.000 3/20280 820.0 3.384 3.384 0.333 -0.000 0.000 0.000 3/20280 830.0 3.342 3.342 0.329 -0.000 0.000 0.000 3/20280 840.0 3.302 3.302 0.325 -0.000 0.000 0.000 3/20280 850.0 3.263 3.263 0.322 -0.000 0.000 0.000 3/20280 860.0 3.224 3.224 0.318 -0.000 0.000 0.000 3/20280 870.0 3.187 3.187 0.314 -0.000 0.000 0.000 3/20280 880.0 3.150 3.150 0.311 -0.000 0.000 0.000 3/20280 890.0 3.114 3.114 0.307 -0.000 0.000 0.000 3/20280 900.0 3.079 3.079 0.304 -0.000 0.000 0.000 3/20280 910.0 3.045 3.045 0.300 -0.000 0.000 0.000 3/20280 920.0 3.011 3.011 0.297 -0.000 0.000 0.000 3/20280 930.0 2.979 2.979 0.294 -0.000 0.000 0.000 3/20280 940.0 2.947 2.947 0.291 -0.000 0.000 0.000 3/20280 950.0 2.915 2.915 0.287 -0.000 0.000 0.000 3/20280 960.0 2.885 2.885 0.284 -0.000 0.000 0.000 3/20280 970.0 2.855 2.855 0.281 -0.000 0.000 0.000 3/20280 980.0 2.825 2.825 0.279 -0.000 0.000 0.000 3/20280 990.0 2.796 2.796 0.276 -0.000 0.000 0.000 3/20280 1000.0 2.768 2.768 0.273 -0.000 0.000 0.000 3/20280Thermal conductivity related properties were written into "kappa-m13135.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 10:44:27]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|