----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:25:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 1 3] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmcm (63) Number of symmetry operations in supercell: 96 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.166117295000000 -6.824365015000000 0.000000000000000 b 3.166117295000000 6.824365015000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.535084869999999 Atomic positions (fractional): *1 P 0.07238543262303 0.27200787215314 0.75000000000000 30.974 2 P 0.27200787215314 0.07238543262303 0.25000000000000 30.974 3 P 0.92761456737697 0.72799212784686 0.25000000000000 30.974 4 P 0.72799212784686 0.92761456737697 0.75000000000000 30.974 *5 K 0.58497705846755 0.41502294153245 0.75000000000000 39.098 *6 K 0.21289033849837 0.78710966150163 0.75000000000000 39.098 7 K 0.41502294153245 0.58497705846755 0.25000000000000 39.098 8 K 0.78710966150163 0.21289033849837 0.25000000000000 39.098 *9 Ni 0.00000000000000 0.00000000000000 0.00000000000000 58.693 10 Ni 0.00000000000000 0.00000000000000 0.50000000000000 58.693 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.332234590000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.648730029999999 0.000000000000000 c 0.000000000000000 0.000000000000000 5.535084869999999 Atomic positions (fractional): *1 P 0.17219665238808 0.09981121976505 0.75000000000000 30.974 > 1 2 P 0.67219665238808 0.40018878023495 0.25000000000000 30.974 > 2 3 P 0.32780334761192 0.40018878023495 0.25000000000000 30.974 > 3 4 P 0.82780334761192 0.09981121976505 0.75000000000000 30.974 > 4 5 P 0.67219665238808 0.59981121976505 0.75000000000000 30.974 > 1 6 P 0.17219665238808 0.90018878023495 0.25000000000000 30.974 > 2 7 P 0.82780334761192 0.90018878023495 0.25000000000000 30.974 > 3 8 P 0.32780334761192 0.59981121976505 0.75000000000000 30.974 > 4 *9 K 0.00000000000000 0.41502294153245 0.75000000000000 39.098 > 5 *10 K 0.50000000000000 0.28710966150163 0.75000000000000 39.098 > 6 11 K 0.50000000000000 0.08497705846755 0.25000000000000 39.098 > 7 12 K 0.00000000000000 0.21289033849837 0.25000000000000 39.098 > 8 13 K 0.50000000000000 0.91502294153245 0.75000000000000 39.098 > 5 14 K 0.00000000000000 0.78710966150163 0.75000000000000 39.098 > 6 15 K 0.00000000000000 0.58497705846755 0.25000000000000 39.098 > 7 16 K 0.50000000000000 0.71289033849837 0.25000000000000 39.098 > 8 *17 Ni 0.00000000000000 0.00000000000000 0.00000000000000 58.693 > 9 18 Ni 0.00000000000000 0.00000000000000 0.50000000000000 58.693 > 10 19 Ni 0.50000000000000 0.50000000000000 0.00000000000000 58.693 > 9 20 Ni 0.50000000000000 0.50000000000000 0.50000000000000 58.693 > 10 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.664469179999999 0.000000000000000 0.000000000000000 b 0.000000000000000 13.648730029999999 0.000000000000000 c 0.000000000000000 0.000000000000000 16.605254609999996 Atomic positions (fractional): *1 P 0.08609832619404 0.09981121976505 0.25000000000000 30.974 > 1 2 P 0.58609832619404 0.09981121976505 0.25000000000000 30.974 > 1 3 P 0.08609832619404 0.09981121976505 0.58333333333333 30.974 > 1 4 P 0.58609832619404 0.09981121976505 0.58333333333333 30.974 > 1 5 P 0.08609832619404 0.09981121976505 0.91666666666667 30.974 > 1 6 P 0.58609832619404 0.09981121976505 0.91666666666667 30.974 > 1 7 P 0.33609832619404 0.40018878023495 0.08333333333333 30.974 > 2 8 P 0.83609832619404 0.40018878023495 0.08333333333333 30.974 > 2 9 P 0.33609832619404 0.40018878023495 0.41666666666667 30.974 > 2 10 P 0.83609832619404 0.40018878023495 0.41666666666667 30.974 > 2 11 P 0.33609832619404 0.40018878023495 0.75000000000000 30.974 > 2 12 P 0.83609832619404 0.40018878023495 0.75000000000000 30.974 > 2 13 P 0.16390167380596 0.40018878023495 0.08333333333333 30.974 > 3 14 P 0.66390167380596 0.40018878023495 0.08333333333333 30.974 > 3 15 P 0.16390167380596 0.40018878023495 0.41666666666667 30.974 > 3 16 P 0.66390167380596 0.40018878023495 0.41666666666667 30.974 > 3 17 P 0.16390167380596 0.40018878023495 0.75000000000000 30.974 > 3 18 P 0.66390167380596 0.40018878023495 0.75000000000000 30.974 > 3 19 P 0.41390167380596 0.09981121976505 0.25000000000000 30.974 > 4 20 P 0.91390167380596 0.09981121976505 0.25000000000000 30.974 > 4 21 P 0.41390167380596 0.09981121976505 0.58333333333333 30.974 > 4 22 P 0.91390167380596 0.09981121976505 0.58333333333333 30.974 > 4 23 P 0.41390167380596 0.09981121976505 0.91666666666667 30.974 > 4 24 P 0.91390167380596 0.09981121976505 0.91666666666667 30.974 > 4 25 P 0.33609832619404 0.59981121976505 0.25000000000000 30.974 > 1 26 P 0.83609832619404 0.59981121976505 0.25000000000000 30.974 > 1 27 P 0.33609832619404 0.59981121976505 0.58333333333333 30.974 > 1 28 P 0.83609832619404 0.59981121976505 0.58333333333333 30.974 > 1 29 P 0.33609832619404 0.59981121976505 0.91666666666667 30.974 > 1 30 P 0.83609832619404 0.59981121976505 0.91666666666667 30.974 > 1 31 P 0.08609832619404 0.90018878023495 0.08333333333333 30.974 > 2 32 P 0.58609832619404 0.90018878023495 0.08333333333333 30.974 > 2 33 P 0.08609832619404 0.90018878023495 0.41666666666667 30.974 > 2 34 P 0.58609832619404 0.90018878023495 0.41666666666667 30.974 > 2 35 P 0.08609832619404 0.90018878023495 0.75000000000000 30.974 > 2 36 P 0.58609832619404 0.90018878023495 0.75000000000000 30.974 > 2 37 P 0.41390167380596 0.90018878023495 0.08333333333333 30.974 > 3 38 P 0.91390167380596 0.90018878023495 0.08333333333333 30.974 > 3 39 P 0.41390167380596 0.90018878023495 0.41666666666667 30.974 > 3 40 P 0.91390167380596 0.90018878023495 0.41666666666667 30.974 > 3 41 P 0.41390167380596 0.90018878023495 0.75000000000000 30.974 > 3 42 P 0.91390167380596 0.90018878023495 0.75000000000000 30.974 > 3 43 P 0.16390167380596 0.59981121976505 0.25000000000000 30.974 > 4 44 P 0.66390167380596 0.59981121976505 0.25000000000000 30.974 > 4 45 P 0.16390167380596 0.59981121976505 0.58333333333333 30.974 > 4 46 P 0.66390167380596 0.59981121976505 0.58333333333333 30.974 > 4 47 P 0.16390167380596 0.59981121976505 0.91666666666667 30.974 > 4 48 P 0.66390167380596 0.59981121976505 0.91666666666667 30.974 > 4 *49 K 0.00000000000000 0.41502294153245 0.25000000000000 39.098 > 5 50 K 0.50000000000000 0.41502294153245 0.25000000000000 39.098 > 5 51 K 0.00000000000000 0.41502294153245 0.58333333333333 39.098 > 5 52 K 0.50000000000000 0.41502294153245 0.58333333333333 39.098 > 5 53 K 0.00000000000000 0.41502294153245 0.91666666666667 39.098 > 5 54 K 0.50000000000000 0.41502294153245 0.91666666666667 39.098 > 5 *55 K 0.25000000000000 0.28710966150163 0.25000000000000 39.098 > 6 56 K 0.75000000000000 0.28710966150163 0.25000000000000 39.098 > 6 57 K 0.25000000000000 0.28710966150163 0.58333333333333 39.098 > 6 58 K 0.75000000000000 0.28710966150163 0.58333333333333 39.098 > 6 59 K 0.25000000000000 0.28710966150163 0.91666666666667 39.098 > 6 60 K 0.75000000000000 0.28710966150163 0.91666666666667 39.098 > 6 61 K 0.25000000000000 0.08497705846755 0.08333333333333 39.098 > 7 62 K 0.75000000000000 0.08497705846755 0.08333333333333 39.098 > 7 63 K 0.25000000000000 0.08497705846755 0.41666666666667 39.098 > 7 64 K 0.75000000000000 0.08497705846755 0.41666666666667 39.098 > 7 65 K 0.25000000000000 0.08497705846755 0.75000000000000 39.098 > 7 66 K 0.75000000000000 0.08497705846755 0.75000000000000 39.098 > 7 67 K 0.00000000000000 0.21289033849837 0.08333333333333 39.098 > 8 68 K 0.50000000000000 0.21289033849837 0.08333333333333 39.098 > 8 69 K 0.00000000000000 0.21289033849837 0.41666666666667 39.098 > 8 70 K 0.50000000000000 0.21289033849837 0.41666666666667 39.098 > 8 71 K 0.00000000000000 0.21289033849837 0.75000000000000 39.098 > 8 72 K 0.50000000000000 0.21289033849837 0.75000000000000 39.098 > 8 73 K 0.25000000000000 0.91502294153245 0.25000000000000 39.098 > 5 74 K 0.75000000000000 0.91502294153245 0.25000000000000 39.098 > 5 75 K 0.25000000000000 0.91502294153245 0.58333333333333 39.098 > 5 76 K 0.75000000000000 0.91502294153245 0.58333333333333 39.098 > 5 77 K 0.25000000000000 0.91502294153245 0.91666666666667 39.098 > 5 78 K 0.75000000000000 0.91502294153245 0.91666666666667 39.098 > 5 79 K 0.00000000000000 0.78710966150163 0.25000000000000 39.098 > 6 80 K 0.50000000000000 0.78710966150163 0.25000000000000 39.098 > 6 81 K 0.00000000000000 0.78710966150163 0.58333333333333 39.098 > 6 82 K 0.50000000000000 0.78710966150163 0.58333333333333 39.098 > 6 83 K 0.00000000000000 0.78710966150163 0.91666666666667 39.098 > 6 84 K 0.50000000000000 0.78710966150163 0.91666666666667 39.098 > 6 85 K 0.00000000000000 0.58497705846755 0.08333333333333 39.098 > 7 86 K 0.50000000000000 0.58497705846755 0.08333333333333 39.098 > 7 87 K 0.00000000000000 0.58497705846755 0.41666666666667 39.098 > 7 88 K 0.50000000000000 0.58497705846755 0.41666666666667 39.098 > 7 89 K 0.00000000000000 0.58497705846755 0.75000000000000 39.098 > 7 90 K 0.50000000000000 0.58497705846755 0.75000000000000 39.098 > 7 91 K 0.25000000000000 0.71289033849837 0.08333333333333 39.098 > 8 92 K 0.75000000000000 0.71289033849837 0.08333333333333 39.098 > 8 93 K 0.25000000000000 0.71289033849837 0.41666666666667 39.098 > 8 94 K 0.75000000000000 0.71289033849837 0.41666666666667 39.098 > 8 95 K 0.25000000000000 0.71289033849837 0.75000000000000 39.098 > 8 96 K 0.75000000000000 0.71289033849837 0.75000000000000 39.098 > 8 *97 Ni 0.00000000000000 0.00000000000000 0.00000000000000 58.693 > 9 98 Ni 0.50000000000000 0.00000000000000 0.00000000000000 58.693 > 9 99 Ni 0.00000000000000 0.00000000000000 0.33333333333333 58.693 > 9 100 Ni 0.50000000000000 0.00000000000000 0.33333333333333 58.693 > 9 101 Ni 0.00000000000000 0.00000000000000 0.66666666666667 58.693 > 9 102 Ni 0.50000000000000 0.00000000000000 0.66666666666667 58.693 > 9 103 Ni 0.00000000000000 0.00000000000000 0.16666666666667 58.693 > 10 104 Ni 0.50000000000000 0.00000000000000 0.16666666666667 58.693 > 10 105 Ni 0.00000000000000 0.00000000000000 0.50000000000000 58.693 > 10 106 Ni 0.50000000000000 0.00000000000000 0.50000000000000 58.693 > 10 107 Ni 0.00000000000000 0.00000000000000 0.83333333333333 58.693 > 10 108 Ni 0.50000000000000 0.00000000000000 0.83333333333333 58.693 > 10 109 Ni 0.25000000000000 0.50000000000000 0.00000000000000 58.693 > 9 110 Ni 0.75000000000000 0.50000000000000 0.00000000000000 58.693 > 9 111 Ni 0.25000000000000 0.50000000000000 0.33333333333333 58.693 > 9 112 Ni 0.75000000000000 0.50000000000000 0.33333333333333 58.693 > 9 113 Ni 0.25000000000000 0.50000000000000 0.66666666666667 58.693 > 9 114 Ni 0.75000000000000 0.50000000000000 0.66666666666667 58.693 > 9 115 Ni 0.25000000000000 0.50000000000000 0.16666666666667 58.693 > 10 116 Ni 0.75000000000000 0.50000000000000 0.16666666666667 58.693 > 10 117 Ni 0.25000000000000 0.50000000000000 0.50000000000000 58.693 > 10 118 Ni 0.75000000000000 0.50000000000000 0.50000000000000 58.693 > 10 119 Ni 0.25000000000000 0.50000000000000 0.83333333333333 58.693 > 10 120 Ni 0.75000000000000 0.50000000000000 0.83333333333333 58.693 > 10 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.4437878 0.0000000 0.0000000 0.0000000 6.4201713 0.0000000 0.0000000 0.0000000 15.4846733 -------------------------- Born effective charges -------------------------- 1 P -1.0682126 -0.5748091 0.0000000 -1.3275595 -0.9378849 0.0000000 0.0000000 0.0000000 -0.6479026 2 P -1.0682126 0.5748091 0.0000000 1.3275595 -0.9378849 0.0000000 0.0000000 0.0000000 -0.6479026 3 P -1.0682126 -0.5748091 0.0000000 -1.3275595 -0.9378849 0.0000000 0.0000000 0.0000000 -0.6479026 4 P -1.0682126 0.5748091 0.0000000 1.3275595 -0.9378849 0.0000000 0.0000000 0.0000000 -0.6479026 5 K 1.5932605 0.0000000 0.0000000 0.0000000 0.8708731 0.0000000 0.0000000 0.0000000 1.2327027 6 K 0.7323850 0.0000000 0.0000000 0.0000000 1.6404509 0.0000000 0.0000000 0.0000000 1.3065903 7 K 1.5932605 0.0000000 0.0000000 0.0000000 0.8708731 0.0000000 0.0000000 0.0000000 1.2327027 8 K 0.7323850 0.0000000 0.0000000 0.0000000 1.6404509 0.0000000 0.0000000 0.0000000 1.3065903 9 Ni -0.1892204 0.0000000 0.0000000 0.0000000 -0.6355543 -0.4378491 0.0000000 0.7131560 -1.2434878 10 Ni -0.1892204 0.0000000 0.0000000 0.0000000 -0.6355543 0.4378491 0.0000000 -0.7131560 -1.2434878 ---------------------------------------------------------------------------- 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: 360/360 Permutation basis: 6582/6582 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 802 Number of blocks in projector: 802 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 150 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 144 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 138 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 138 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 138 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 94 Use standard eigh solver. Tree of FC basis block matrices: - (802, 786), data: False |-- (94, 94), data: True |-- (138, 134), data: True |-- (138, 134), data: True |-- (138, 134), data: True |-- (144, 142), data: True |-- (150, 148), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 160 - Time: 0.804 Solver_block: 160 / 160 - Time: 0.523 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.340 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 360/360 Permutation basis: 6582/6582 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 802 Number of blocks in projector: 802 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 150 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 144 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 138 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 138 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 138 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 94 Use standard eigh solver. Tree of FC basis block matrices: - (802, 786), data: False |-- (94, 94), data: True |-- (138, 134), data: True |-- (138, 134), data: True |-- (138, 134), data: True |-- (144, 142), data: True |-- (150, 148), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 23:25:57]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:25:58]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 1 3] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmcm (63) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.166117295000000 -6.824365015000000 0.000000000000000 b 3.166117295000000 6.824365015000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.535084869999999 Atomic positions (fractional): 1 P 0.07238543262303 0.27200787215314 0.75000000000000 30.974 2 P 0.27200787215314 0.07238543262303 0.25000000000000 30.974 3 P 0.92761456737697 0.72799212784686 0.25000000000000 30.974 4 P 0.72799212784686 0.92761456737697 0.75000000000000 30.974 5 K 0.58497705846755 0.41502294153245 0.75000000000000 39.098 6 K 0.21289033849837 0.78710966150163 0.75000000000000 39.098 7 K 0.41502294153245 0.58497705846755 0.25000000000000 39.098 8 K 0.78710966150163 0.21289033849837 0.25000000000000 39.098 9 Ni 0.00000000000000 0.00000000000000 0.00000000000000 58.693 10 Ni 0.00000000000000 0.00000000000000 0.50000000000000 58.693 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.664469179999999 0.000000000000000 0.000000000000000 b 0.000000000000000 13.648730029999999 0.000000000000000 c 0.000000000000000 0.000000000000000 16.605254609999996 Atomic positions (fractional): 1 P 0.08609832619404 0.09981121976505 0.25000000000000 30.974 > 1 2 P 0.58609832619404 0.09981121976505 0.25000000000000 30.974 > 1 3 P 0.08609832619404 0.09981121976505 0.58333333333333 30.974 > 1 4 P 0.58609832619404 0.09981121976505 0.58333333333333 30.974 > 1 5 P 0.08609832619404 0.09981121976505 0.91666666666667 30.974 > 1 6 P 0.58609832619404 0.09981121976505 0.91666666666667 30.974 > 1 7 P 0.33609832619404 0.40018878023495 0.08333333333333 30.974 > 7 8 P 0.83609832619404 0.40018878023495 0.08333333333333 30.974 > 7 9 P 0.33609832619404 0.40018878023495 0.41666666666667 30.974 > 7 10 P 0.83609832619404 0.40018878023495 0.41666666666667 30.974 > 7 11 P 0.33609832619404 0.40018878023495 0.75000000000000 30.974 > 7 12 P 0.83609832619404 0.40018878023495 0.75000000000000 30.974 > 7 13 P 0.16390167380596 0.40018878023495 0.08333333333333 30.974 > 13 14 P 0.66390167380596 0.40018878023495 0.08333333333333 30.974 > 13 15 P 0.16390167380596 0.40018878023495 0.41666666666667 30.974 > 13 16 P 0.66390167380596 0.40018878023495 0.41666666666667 30.974 > 13 17 P 0.16390167380596 0.40018878023495 0.75000000000000 30.974 > 13 18 P 0.66390167380596 0.40018878023495 0.75000000000000 30.974 > 13 19 P 0.41390167380596 0.09981121976505 0.25000000000000 30.974 > 19 20 P 0.91390167380596 0.09981121976505 0.25000000000000 30.974 > 19 21 P 0.41390167380596 0.09981121976505 0.58333333333333 30.974 > 19 22 P 0.91390167380596 0.09981121976505 0.58333333333333 30.974 > 19 23 P 0.41390167380596 0.09981121976505 0.91666666666667 30.974 > 19 24 P 0.91390167380596 0.09981121976505 0.91666666666667 30.974 > 19 25 P 0.33609832619404 0.59981121976505 0.25000000000000 30.974 > 1 26 P 0.83609832619404 0.59981121976505 0.25000000000000 30.974 > 1 27 P 0.33609832619404 0.59981121976505 0.58333333333333 30.974 > 1 28 P 0.83609832619404 0.59981121976505 0.58333333333333 30.974 > 1 29 P 0.33609832619404 0.59981121976505 0.91666666666667 30.974 > 1 30 P 0.83609832619404 0.59981121976505 0.91666666666667 30.974 > 1 31 P 0.08609832619404 0.90018878023495 0.08333333333333 30.974 > 7 32 P 0.58609832619404 0.90018878023495 0.08333333333333 30.974 > 7 33 P 0.08609832619404 0.90018878023495 0.41666666666667 30.974 > 7 34 P 0.58609832619404 0.90018878023495 0.41666666666667 30.974 > 7 35 P 0.08609832619404 0.90018878023495 0.75000000000000 30.974 > 7 36 P 0.58609832619404 0.90018878023495 0.75000000000000 30.974 > 7 37 P 0.41390167380596 0.90018878023495 0.08333333333333 30.974 > 13 38 P 0.91390167380596 0.90018878023495 0.08333333333333 30.974 > 13 39 P 0.41390167380596 0.90018878023495 0.41666666666667 30.974 > 13 40 P 0.91390167380596 0.90018878023495 0.41666666666667 30.974 > 13 41 P 0.41390167380596 0.90018878023495 0.75000000000000 30.974 > 13 42 P 0.91390167380596 0.90018878023495 0.75000000000000 30.974 > 13 43 P 0.16390167380596 0.59981121976505 0.25000000000000 30.974 > 19 44 P 0.66390167380596 0.59981121976505 0.25000000000000 30.974 > 19 45 P 0.16390167380596 0.59981121976505 0.58333333333333 30.974 > 19 46 P 0.66390167380596 0.59981121976505 0.58333333333333 30.974 > 19 47 P 0.16390167380596 0.59981121976505 0.91666666666667 30.974 > 19 48 P 0.66390167380596 0.59981121976505 0.91666666666667 30.974 > 19 49 K 0.00000000000000 0.41502294153245 0.25000000000000 39.098 > 49 50 K 0.50000000000000 0.41502294153245 0.25000000000000 39.098 > 49 51 K 0.00000000000000 0.41502294153245 0.58333333333333 39.098 > 49 52 K 0.50000000000000 0.41502294153245 0.58333333333333 39.098 > 49 53 K 0.00000000000000 0.41502294153245 0.91666666666667 39.098 > 49 54 K 0.50000000000000 0.41502294153245 0.91666666666667 39.098 > 49 55 K 0.25000000000000 0.28710966150163 0.25000000000000 39.098 > 55 56 K 0.75000000000000 0.28710966150163 0.25000000000000 39.098 > 55 57 K 0.25000000000000 0.28710966150163 0.58333333333333 39.098 > 55 58 K 0.75000000000000 0.28710966150163 0.58333333333333 39.098 > 55 59 K 0.25000000000000 0.28710966150163 0.91666666666667 39.098 > 55 60 K 0.75000000000000 0.28710966150163 0.91666666666667 39.098 > 55 61 K 0.25000000000000 0.08497705846755 0.08333333333333 39.098 > 61 62 K 0.75000000000000 0.08497705846755 0.08333333333333 39.098 > 61 63 K 0.25000000000000 0.08497705846755 0.41666666666667 39.098 > 61 64 K 0.75000000000000 0.08497705846755 0.41666666666667 39.098 > 61 65 K 0.25000000000000 0.08497705846755 0.75000000000000 39.098 > 61 66 K 0.75000000000000 0.08497705846755 0.75000000000000 39.098 > 61 67 K 0.00000000000000 0.21289033849837 0.08333333333333 39.098 > 67 68 K 0.50000000000000 0.21289033849837 0.08333333333333 39.098 > 67 69 K 0.00000000000000 0.21289033849837 0.41666666666667 39.098 > 67 70 K 0.50000000000000 0.21289033849837 0.41666666666667 39.098 > 67 71 K 0.00000000000000 0.21289033849837 0.75000000000000 39.098 > 67 72 K 0.50000000000000 0.21289033849837 0.75000000000000 39.098 > 67 73 K 0.25000000000000 0.91502294153245 0.25000000000000 39.098 > 49 74 K 0.75000000000000 0.91502294153245 0.25000000000000 39.098 > 49 75 K 0.25000000000000 0.91502294153245 0.58333333333333 39.098 > 49 76 K 0.75000000000000 0.91502294153245 0.58333333333333 39.098 > 49 77 K 0.25000000000000 0.91502294153245 0.91666666666667 39.098 > 49 78 K 0.75000000000000 0.91502294153245 0.91666666666667 39.098 > 49 79 K 0.00000000000000 0.78710966150163 0.25000000000000 39.098 > 55 80 K 0.50000000000000 0.78710966150163 0.25000000000000 39.098 > 55 81 K 0.00000000000000 0.78710966150163 0.58333333333333 39.098 > 55 82 K 0.50000000000000 0.78710966150163 0.58333333333333 39.098 > 55 83 K 0.00000000000000 0.78710966150163 0.91666666666667 39.098 > 55 84 K 0.50000000000000 0.78710966150163 0.91666666666667 39.098 > 55 85 K 0.00000000000000 0.58497705846755 0.08333333333333 39.098 > 61 86 K 0.50000000000000 0.58497705846755 0.08333333333333 39.098 > 61 87 K 0.00000000000000 0.58497705846755 0.41666666666667 39.098 > 61 88 K 0.50000000000000 0.58497705846755 0.41666666666667 39.098 > 61 89 K 0.00000000000000 0.58497705846755 0.75000000000000 39.098 > 61 90 K 0.50000000000000 0.58497705846755 0.75000000000000 39.098 > 61 91 K 0.25000000000000 0.71289033849837 0.08333333333333 39.098 > 67 92 K 0.75000000000000 0.71289033849837 0.08333333333333 39.098 > 67 93 K 0.25000000000000 0.71289033849837 0.41666666666667 39.098 > 67 94 K 0.75000000000000 0.71289033849837 0.41666666666667 39.098 > 67 95 K 0.25000000000000 0.71289033849837 0.75000000000000 39.098 > 67 96 K 0.75000000000000 0.71289033849837 0.75000000000000 39.098 > 67 97 Ni 0.00000000000000 0.00000000000000 0.00000000000000 58.693 > 97 98 Ni 0.50000000000000 0.00000000000000 0.00000000000000 58.693 > 97 99 Ni 0.00000000000000 0.00000000000000 0.33333333333333 58.693 > 97 100 Ni 0.50000000000000 0.00000000000000 0.33333333333333 58.693 > 97 101 Ni 0.00000000000000 0.00000000000000 0.66666666666667 58.693 > 97 102 Ni 0.50000000000000 0.00000000000000 0.66666666666667 58.693 > 97 103 Ni 0.00000000000000 0.00000000000000 0.16666666666667 58.693 > 103 104 Ni 0.50000000000000 0.00000000000000 0.16666666666667 58.693 > 103 105 Ni 0.00000000000000 0.00000000000000 0.50000000000000 58.693 > 103 106 Ni 0.50000000000000 0.00000000000000 0.50000000000000 58.693 > 103 107 Ni 0.00000000000000 0.00000000000000 0.83333333333333 58.693 > 103 108 Ni 0.50000000000000 0.00000000000000 0.83333333333333 58.693 > 103 109 Ni 0.25000000000000 0.50000000000000 0.00000000000000 58.693 > 97 110 Ni 0.75000000000000 0.50000000000000 0.00000000000000 58.693 > 97 111 Ni 0.25000000000000 0.50000000000000 0.33333333333333 58.693 > 97 112 Ni 0.75000000000000 0.50000000000000 0.33333333333333 58.693 > 97 113 Ni 0.25000000000000 0.50000000000000 0.66666666666667 58.693 > 97 114 Ni 0.75000000000000 0.50000000000000 0.66666666666667 58.693 > 97 115 Ni 0.25000000000000 0.50000000000000 0.16666666666667 58.693 > 103 116 Ni 0.75000000000000 0.50000000000000 0.16666666666667 58.693 > 103 117 Ni 0.25000000000000 0.50000000000000 0.50000000000000 58.693 > 103 118 Ni 0.75000000000000 0.50000000000000 0.50000000000000 58.693 > 103 119 Ni 0.25000000000000 0.50000000000000 0.83333333333333 58.693 > 103 120 Ni 0.75000000000000 0.50000000000000 0.83333333333333 58.693 > 103 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.4437878 0.0000000 0.0000000 0.0000000 6.4201713 0.0000000 0.0000000 0.0000000 15.4846733 -------------------------- Born effective charges -------------------------- 1 P -1.0682126 -0.5748091 0.0000000 -1.3275595 -0.9378849 0.0000000 0.0000000 0.0000000 -0.6479026 2 P -1.0682126 0.5748091 0.0000000 1.3275595 -0.9378849 0.0000000 0.0000000 0.0000000 -0.6479026 3 P -1.0682126 -0.5748091 0.0000000 -1.3275595 -0.9378849 0.0000000 0.0000000 0.0000000 -0.6479026 4 P -1.0682126 0.5748091 0.0000000 1.3275595 -0.9378849 0.0000000 0.0000000 0.0000000 -0.6479026 5 K 1.5932605 0.0000000 0.0000000 0.0000000 0.8708731 0.0000000 0.0000000 0.0000000 1.2327027 6 K 0.7323850 0.0000000 0.0000000 0.0000000 1.6404509 0.0000000 0.0000000 0.0000000 1.3065903 7 K 1.5932605 0.0000000 0.0000000 0.0000000 0.8708731 0.0000000 0.0000000 0.0000000 1.2327027 8 K 0.7323850 0.0000000 0.0000000 0.0000000 1.6404509 0.0000000 0.0000000 0.0000000 1.3065903 9 Ni -0.1892204 0.0000000 0.0000000 0.0000000 -0.6355543 -0.4378491 0.0000000 0.7131560 -1.2434878 10 Ni -0.1892204 0.0000000 0.0000000 0.0000000 -0.6355543 0.4378491 0.0000000 -0.7131560 -1.2434878 ---------------------------------------------------------------------------- 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[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 55, 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[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yz) 0.00000000 (yz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:26:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:26:10]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 1 3] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmcm (63) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.166117295000000 -6.824365015000000 0.000000000000000 b 3.166117295000000 6.824365015000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.535084869999999 Atomic positions (fractional): 1 P 0.07238543262303 0.27200787215314 0.75000000000000 30.974 2 P 0.27200787215314 0.07238543262303 0.25000000000000 30.974 3 P 0.92761456737697 0.72799212784686 0.25000000000000 30.974 4 P 0.72799212784686 0.92761456737697 0.75000000000000 30.974 5 K 0.58497705846755 0.41502294153245 0.75000000000000 39.098 6 K 0.21289033849837 0.78710966150163 0.75000000000000 39.098 7 K 0.41502294153245 0.58497705846755 0.25000000000000 39.098 8 K 0.78710966150163 0.21289033849837 0.25000000000000 39.098 9 Ni 0.00000000000000 0.00000000000000 0.00000000000000 58.693 10 Ni 0.00000000000000 0.00000000000000 0.50000000000000 58.693 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.664469179999999 0.000000000000000 0.000000000000000 b 0.000000000000000 13.648730029999999 0.000000000000000 c 0.000000000000000 0.000000000000000 16.605254609999996 Atomic positions (fractional): 1 P 0.08609832619404 0.09981121976505 0.25000000000000 30.974 > 1 2 P 0.58609832619404 0.09981121976505 0.25000000000000 30.974 > 1 3 P 0.08609832619404 0.09981121976505 0.58333333333333 30.974 > 1 4 P 0.58609832619404 0.09981121976505 0.58333333333333 30.974 > 1 5 P 0.08609832619404 0.09981121976505 0.91666666666667 30.974 > 1 6 P 0.58609832619404 0.09981121976505 0.91666666666667 30.974 > 1 7 P 0.33609832619404 0.40018878023495 0.08333333333333 30.974 > 7 8 P 0.83609832619404 0.40018878023495 0.08333333333333 30.974 > 7 9 P 0.33609832619404 0.40018878023495 0.41666666666667 30.974 > 7 10 P 0.83609832619404 0.40018878023495 0.41666666666667 30.974 > 7 11 P 0.33609832619404 0.40018878023495 0.75000000000000 30.974 > 7 12 P 0.83609832619404 0.40018878023495 0.75000000000000 30.974 > 7 13 P 0.16390167380596 0.40018878023495 0.08333333333333 30.974 > 13 14 P 0.66390167380596 0.40018878023495 0.08333333333333 30.974 > 13 15 P 0.16390167380596 0.40018878023495 0.41666666666667 30.974 > 13 16 P 0.66390167380596 0.40018878023495 0.41666666666667 30.974 > 13 17 P 0.16390167380596 0.40018878023495 0.75000000000000 30.974 > 13 18 P 0.66390167380596 0.40018878023495 0.75000000000000 30.974 > 13 19 P 0.41390167380596 0.09981121976505 0.25000000000000 30.974 > 19 20 P 0.91390167380596 0.09981121976505 0.25000000000000 30.974 > 19 21 P 0.41390167380596 0.09981121976505 0.58333333333333 30.974 > 19 22 P 0.91390167380596 0.09981121976505 0.58333333333333 30.974 > 19 23 P 0.41390167380596 0.09981121976505 0.91666666666667 30.974 > 19 24 P 0.91390167380596 0.09981121976505 0.91666666666667 30.974 > 19 25 P 0.33609832619404 0.59981121976505 0.25000000000000 30.974 > 1 26 P 0.83609832619404 0.59981121976505 0.25000000000000 30.974 > 1 27 P 0.33609832619404 0.59981121976505 0.58333333333333 30.974 > 1 28 P 0.83609832619404 0.59981121976505 0.58333333333333 30.974 > 1 29 P 0.33609832619404 0.59981121976505 0.91666666666667 30.974 > 1 30 P 0.83609832619404 0.59981121976505 0.91666666666667 30.974 > 1 31 P 0.08609832619404 0.90018878023495 0.08333333333333 30.974 > 7 32 P 0.58609832619404 0.90018878023495 0.08333333333333 30.974 > 7 33 P 0.08609832619404 0.90018878023495 0.41666666666667 30.974 > 7 34 P 0.58609832619404 0.90018878023495 0.41666666666667 30.974 > 7 35 P 0.08609832619404 0.90018878023495 0.75000000000000 30.974 > 7 36 P 0.58609832619404 0.90018878023495 0.75000000000000 30.974 > 7 37 P 0.41390167380596 0.90018878023495 0.08333333333333 30.974 > 13 38 P 0.91390167380596 0.90018878023495 0.08333333333333 30.974 > 13 39 P 0.41390167380596 0.90018878023495 0.41666666666667 30.974 > 13 40 P 0.91390167380596 0.90018878023495 0.41666666666667 30.974 > 13 41 P 0.41390167380596 0.90018878023495 0.75000000000000 30.974 > 13 42 P 0.91390167380596 0.90018878023495 0.75000000000000 30.974 > 13 43 P 0.16390167380596 0.59981121976505 0.25000000000000 30.974 > 19 44 P 0.66390167380596 0.59981121976505 0.25000000000000 30.974 > 19 45 P 0.16390167380596 0.59981121976505 0.58333333333333 30.974 > 19 46 P 0.66390167380596 0.59981121976505 0.58333333333333 30.974 > 19 47 P 0.16390167380596 0.59981121976505 0.91666666666667 30.974 > 19 48 P 0.66390167380596 0.59981121976505 0.91666666666667 30.974 > 19 49 K 0.00000000000000 0.41502294153245 0.25000000000000 39.098 > 49 50 K 0.50000000000000 0.41502294153245 0.25000000000000 39.098 > 49 51 K 0.00000000000000 0.41502294153245 0.58333333333333 39.098 > 49 52 K 0.50000000000000 0.41502294153245 0.58333333333333 39.098 > 49 53 K 0.00000000000000 0.41502294153245 0.91666666666667 39.098 > 49 54 K 0.50000000000000 0.41502294153245 0.91666666666667 39.098 > 49 55 K 0.25000000000000 0.28710966150163 0.25000000000000 39.098 > 55 56 K 0.75000000000000 0.28710966150163 0.25000000000000 39.098 > 55 57 K 0.25000000000000 0.28710966150163 0.58333333333333 39.098 > 55 58 K 0.75000000000000 0.28710966150163 0.58333333333333 39.098 > 55 59 K 0.25000000000000 0.28710966150163 0.91666666666667 39.098 > 55 60 K 0.75000000000000 0.28710966150163 0.91666666666667 39.098 > 55 61 K 0.25000000000000 0.08497705846755 0.08333333333333 39.098 > 61 62 K 0.75000000000000 0.08497705846755 0.08333333333333 39.098 > 61 63 K 0.25000000000000 0.08497705846755 0.41666666666667 39.098 > 61 64 K 0.75000000000000 0.08497705846755 0.41666666666667 39.098 > 61 65 K 0.25000000000000 0.08497705846755 0.75000000000000 39.098 > 61 66 K 0.75000000000000 0.08497705846755 0.75000000000000 39.098 > 61 67 K 0.00000000000000 0.21289033849837 0.08333333333333 39.098 > 67 68 K 0.50000000000000 0.21289033849837 0.08333333333333 39.098 > 67 69 K 0.00000000000000 0.21289033849837 0.41666666666667 39.098 > 67 70 K 0.50000000000000 0.21289033849837 0.41666666666667 39.098 > 67 71 K 0.00000000000000 0.21289033849837 0.75000000000000 39.098 > 67 72 K 0.50000000000000 0.21289033849837 0.75000000000000 39.098 > 67 73 K 0.25000000000000 0.91502294153245 0.25000000000000 39.098 > 49 74 K 0.75000000000000 0.91502294153245 0.25000000000000 39.098 > 49 75 K 0.25000000000000 0.91502294153245 0.58333333333333 39.098 > 49 76 K 0.75000000000000 0.91502294153245 0.58333333333333 39.098 > 49 77 K 0.25000000000000 0.91502294153245 0.91666666666667 39.098 > 49 78 K 0.75000000000000 0.91502294153245 0.91666666666667 39.098 > 49 79 K 0.00000000000000 0.78710966150163 0.25000000000000 39.098 > 55 80 K 0.50000000000000 0.78710966150163 0.25000000000000 39.098 > 55 81 K 0.00000000000000 0.78710966150163 0.58333333333333 39.098 > 55 82 K 0.50000000000000 0.78710966150163 0.58333333333333 39.098 > 55 83 K 0.00000000000000 0.78710966150163 0.91666666666667 39.098 > 55 84 K 0.50000000000000 0.78710966150163 0.91666666666667 39.098 > 55 85 K 0.00000000000000 0.58497705846755 0.08333333333333 39.098 > 61 86 K 0.50000000000000 0.58497705846755 0.08333333333333 39.098 > 61 87 K 0.00000000000000 0.58497705846755 0.41666666666667 39.098 > 61 88 K 0.50000000000000 0.58497705846755 0.41666666666667 39.098 > 61 89 K 0.00000000000000 0.58497705846755 0.75000000000000 39.098 > 61 90 K 0.50000000000000 0.58497705846755 0.75000000000000 39.098 > 61 91 K 0.25000000000000 0.71289033849837 0.08333333333333 39.098 > 67 92 K 0.75000000000000 0.71289033849837 0.08333333333333 39.098 > 67 93 K 0.25000000000000 0.71289033849837 0.41666666666667 39.098 > 67 94 K 0.75000000000000 0.71289033849837 0.41666666666667 39.098 > 67 95 K 0.25000000000000 0.71289033849837 0.75000000000000 39.098 > 67 96 K 0.75000000000000 0.71289033849837 0.75000000000000 39.098 > 67 97 Ni 0.00000000000000 0.00000000000000 0.00000000000000 58.693 > 97 98 Ni 0.50000000000000 0.00000000000000 0.00000000000000 58.693 > 97 99 Ni 0.00000000000000 0.00000000000000 0.33333333333333 58.693 > 97 100 Ni 0.50000000000000 0.00000000000000 0.33333333333333 58.693 > 97 101 Ni 0.00000000000000 0.00000000000000 0.66666666666667 58.693 > 97 102 Ni 0.50000000000000 0.00000000000000 0.66666666666667 58.693 > 97 103 Ni 0.00000000000000 0.00000000000000 0.16666666666667 58.693 > 103 104 Ni 0.50000000000000 0.00000000000000 0.16666666666667 58.693 > 103 105 Ni 0.00000000000000 0.00000000000000 0.50000000000000 58.693 > 103 106 Ni 0.50000000000000 0.00000000000000 0.50000000000000 58.693 > 103 107 Ni 0.00000000000000 0.00000000000000 0.83333333333333 58.693 > 103 108 Ni 0.50000000000000 0.00000000000000 0.83333333333333 58.693 > 103 109 Ni 0.25000000000000 0.50000000000000 0.00000000000000 58.693 > 97 110 Ni 0.75000000000000 0.50000000000000 0.00000000000000 58.693 > 97 111 Ni 0.25000000000000 0.50000000000000 0.33333333333333 58.693 > 97 112 Ni 0.75000000000000 0.50000000000000 0.33333333333333 58.693 > 97 113 Ni 0.25000000000000 0.50000000000000 0.66666666666667 58.693 > 97 114 Ni 0.75000000000000 0.50000000000000 0.66666666666667 58.693 > 97 115 Ni 0.25000000000000 0.50000000000000 0.16666666666667 58.693 > 103 116 Ni 0.75000000000000 0.50000000000000 0.16666666666667 58.693 > 103 117 Ni 0.25000000000000 0.50000000000000 0.50000000000000 58.693 > 103 118 Ni 0.75000000000000 0.50000000000000 0.50000000000000 58.693 > 103 119 Ni 0.25000000000000 0.50000000000000 0.83333333333333 58.693 > 103 120 Ni 0.75000000000000 0.50000000000000 0.83333333333333 58.693 > 103 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.4437878 0.0000000 0.0000000 0.0000000 6.4201713 0.0000000 0.0000000 0.0000000 15.4846733 -------------------------- Born effective charges -------------------------- 1 P -1.0682126 -0.5748091 0.0000000 -1.3275595 -0.9378849 0.0000000 0.0000000 0.0000000 -0.6479026 2 P -1.0682126 0.5748091 0.0000000 1.3275595 -0.9378849 0.0000000 0.0000000 0.0000000 -0.6479026 3 P -1.0682126 -0.5748091 0.0000000 -1.3275595 -0.9378849 0.0000000 0.0000000 0.0000000 -0.6479026 4 P -1.0682126 0.5748091 0.0000000 1.3275595 -0.9378849 0.0000000 0.0000000 0.0000000 -0.6479026 5 K 1.5932605 0.0000000 0.0000000 0.0000000 0.8708731 0.0000000 0.0000000 0.0000000 1.2327027 6 K 0.7323850 0.0000000 0.0000000 0.0000000 1.6404509 0.0000000 0.0000000 0.0000000 1.3065903 7 K 1.5932605 0.0000000 0.0000000 0.0000000 0.8708731 0.0000000 0.0000000 0.0000000 1.2327027 8 K 0.7323850 0.0000000 0.0000000 0.0000000 1.6404509 0.0000000 0.0000000 0.0000000 1.3065903 9 Ni -0.1892204 0.0000000 0.0000000 0.0000000 -0.6355543 -0.4378491 0.0000000 0.7131560 -1.2434878 10 Ni -0.1892204 0.0000000 0.0000000 0.0000000 -0.6355543 0.4378491 0.0000000 -0.7131560 -1.2434878 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 9 9 9 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.67, Number of G-points: 295, Lambda: 0.21 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/125) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.367 ( 0.000 0.000 0.000) 0.000 2.417 ( 0.000 0.000 0.000) 0.000 2.527 ( 0.000 0.000 0.000) 0.000 2.759 ( 0.000 0.000 0.000) 0.000 2.804 ( 0.000 0.000 0.000) 0.000 3.082 ( 0.000 0.000 0.000) 0.000 3.279 ( 0.000 0.000 0.000) 0.000 3.290 ( 0.000 0.000 0.000) 0.000 3.334 ( 0.000 0.000 0.000) 0.000 3.532 ( 0.000 0.000 0.000) 0.000 3.779 ( 0.000 0.000 0.000) 0.000 3.791 ( 0.000 0.000 0.000) 0.000 4.025 ( 0.000 0.000 0.000) 0.000 4.103 ( 0.000 0.000 0.000) 0.000 4.223 ( 0.000 0.000 0.000) 0.000 4.522 ( 0.000 0.000 0.000) 0.000 5.030 ( 0.000 0.000 0.000) 0.000 7.018 ( 0.000 0.000 0.000) 0.000 7.269 ( 0.000 0.000 0.000) 0.000 7.452 ( 0.000 0.000 0.000) 0.000 7.460 ( 0.000 0.000 0.000) 0.000 7.791 ( 0.000 0.000 0.000) 0.000 8.538 ( 0.000 0.000 0.000) 0.000 9.660 ( 0.000 0.000 0.000) 0.000 10.803 ( 0.000 0.000 0.000) 0.000 14.203 ( 0.000 0.000 0.000) 0.000 14.830 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/125) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.432 ( 17.176 -15.232 0.000) 22.957 0.489 ( 26.302 -0.569 0.000) 26.309 0.851 ( 38.409 -16.694 0.000) 41.880 2.382 ( 1.418 -0.267 0.000) 1.443 2.442 ( 3.138 2.965 0.000) 4.317 2.631 ( -12.700 -0.380 0.000) 12.705 2.729 ( -1.885 3.299 0.000) 3.800 2.831 ( 11.387 9.610 0.000) 14.900 3.124 ( -8.493 2.551 0.000) 8.868 3.292 ( -0.107 -3.267 0.000) 3.268 3.308 ( 7.430 -6.721 0.000) 10.019 3.523 ( 6.678 -0.792 0.000) 6.724 3.533 ( -0.111 -0.413 0.000) 0.428 3.703 ( -0.231 9.902 0.000) 9.905 3.853 ( -0.362 -7.892 0.000) 7.900 4.036 ( 0.477 1.568 0.000) 1.639 4.059 ( -2.983 -1.260 0.000) 3.238 4.399 ( 6.565 19.134 0.000) 20.229 4.920 ( -9.604 -16.260 0.000) 18.885 5.033 ( -0.252 -1.009 0.000) 1.040 7.022 ( 0.525 0.233 0.000) 0.574 7.267 ( -0.603 -0.861 0.000) 1.051 7.471 ( 1.023 -0.559 0.000) 1.166 7.695 ( 7.893 11.312 0.000) 13.794 7.785 ( -0.406 0.379 0.000) 0.555 8.546 ( 0.271 -1.446 0.000) 1.471 9.663 ( 0.156 -0.150 0.000) 0.216 10.803 ( 0.000 -0.121 0.000) 0.121 14.260 ( -4.401 -10.145 0.000) 11.058 14.834 ( 0.455 0.077 0.000) 0.461 ======================= Grid point 2 (3/125) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.843 ( 15.763 -13.951 0.000) 21.051 0.914 ( 23.320 4.010 0.000) 23.662 1.573 ( 28.187 -13.130 0.000) 31.095 2.307 ( -16.151 -4.952 0.000) 16.893 2.415 ( 1.925 -0.278 0.000) 1.945 2.612 ( 10.271 5.507 0.000) 11.654 2.643 ( -3.719 5.349 0.000) 6.515 2.926 ( -7.547 -3.728 0.000) 8.418 2.997 ( 9.693 8.436 0.000) 12.850 3.325 ( -0.327 -5.550 0.000) 5.560 3.449 ( 3.852 2.632 0.000) 4.665 3.533 ( -0.091 0.482 0.000) 0.490 3.612 ( 1.541 -5.131 0.000) 5.357 3.622 ( 0.006 8.930 0.000) 8.930 3.901 ( -0.667 -6.073 0.000) 6.109 3.957 ( -5.285 -2.298 0.000) 5.763 4.138 ( 8.823 1.269 0.000) 8.913 4.354 ( 3.209 12.126 0.000) 12.543 4.859 ( -7.590 -5.810 0.000) 9.559 5.035 ( -0.407 -0.868 0.000) 0.959 7.032 ( 0.802 0.353 0.000) 0.877 7.261 ( -1.007 -1.083 0.000) 1.479 7.503 ( 1.718 -0.962 0.000) 1.969 7.757 ( 6.666 5.631 0.000) 8.726 7.770 ( -0.777 0.689 0.000) 1.039 8.568 ( 0.403 -2.086 0.000) 2.125 9.668 ( 0.314 0.005 0.000) 0.314 10.805 ( -0.000 -0.185 0.000) 0.185 14.267 ( -1.651 -4.542 0.000) 4.833 14.843 ( 0.667 0.134 0.000) 0.681 ======================= Grid point 3 (4/125) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.199 ( 12.652 -11.204 0.000) 16.900 1.241 ( 19.886 8.329 0.000) 21.560 1.902 ( -3.703 -1.398 0.000) 3.959 2.172 ( -1.615 -11.378 0.000) 11.492 2.437 ( -0.135 1.510 0.000) 1.516 2.529 ( -3.296 4.164 0.000) 5.311 2.753 ( 7.431 0.538 0.000) 7.450 2.857 ( 0.516 -3.179 0.000) 3.221 3.150 ( 12.281 7.585 0.000) 14.435 3.368 ( -0.714 -6.976 0.000) 7.013 3.394 ( -5.617 1.117 0.000) 5.727 3.510 ( 0.520 6.481 0.000) 6.502 3.574 ( 0.064 2.641 0.000) 2.642 3.658 ( -0.989 -1.903 0.000) 2.144 3.930 ( -0.637 -3.838 0.000) 3.890 3.932 ( -0.377 -4.071 0.000) 4.089 4.298 ( 8.615 4.159 0.000) 9.566 4.328 ( 4.148 5.766 0.000) 7.102 4.754 ( -8.113 -2.971 0.000) 8.640 5.034 ( -0.290 -0.613 0.000) 0.679 7.043 ( 0.703 0.308 0.000) 0.768 7.250 ( -1.042 -0.758 0.000) 1.288 7.543 ( 1.796 -1.046 0.000) 2.079 7.748 ( -0.974 0.808 0.000) 1.266 7.827 ( 5.022 2.996 0.000) 5.848 8.590 ( 0.320 -1.712 0.000) 1.741 9.673 ( 0.258 0.044 0.000) 0.262 10.806 ( -0.001 -0.163 0.000) 0.163 14.274 ( -0.671 -2.278 0.000) 2.375 14.853 ( 0.557 0.134 0.000) 0.573 ======================= Grid point 4 (5/125) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.437 ( 5.598 -4.979 0.000) 7.492 1.490 ( 17.148 9.316 0.000) 19.515 1.719 ( -15.266 -6.267 0.000) 16.502 2.218 ( -0.802 -1.587 0.000) 1.778 2.367 ( -2.632 2.965 0.000) 3.964 2.502 ( 0.235 0.120 0.000) 0.264 2.879 ( 1.287 -5.940 0.000) 6.078 2.961 ( 10.268 0.271 0.000) 10.271 3.155 ( -6.834 5.109 0.000) 8.533 3.407 ( 7.810 0.575 0.000) 7.831 3.412 ( -1.105 -7.996 0.000) 8.072 3.460 ( 1.127 8.580 0.000) 8.654 3.566 ( -0.013 0.113 0.000) 0.114 3.606 ( -5.368 -1.261 0.000) 5.514 3.943 ( -0.260 -1.315 0.000) 1.341 3.973 ( 1.123 -1.469 0.000) 1.849 4.307 ( 0.971 2.447 0.000) 2.632 4.433 ( 5.639 2.918 0.000) 6.350 4.649 ( -5.252 -2.388 0.000) 5.769 5.036 ( -0.012 -0.283 0.000) 0.283 7.050 ( 0.277 0.121 0.000) 0.302 7.240 ( -0.467 -0.253 0.000) 0.531 7.575 ( 0.882 -0.533 0.000) 1.030 7.728 ( -0.558 0.439 0.000) 0.710 7.874 ( 1.907 0.950 0.000) 2.131 8.604 ( 0.112 -0.646 0.000) 0.655 9.676 ( 0.094 0.023 0.000) 0.097 10.807 ( -0.000 -0.064 0.000) 0.064 14.279 ( -0.182 -0.711 0.000) 0.734 14.859 ( 0.213 0.057 0.000) 0.220 ======================= Grid point 10 (6/125) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.717 ( 19.489 0.000 0.000) 19.489 0.978 ( 26.714 0.000 0.000) 26.714 1.433 ( 32.136 0.000 0.000) 32.136 2.261 ( -17.353 -0.000 0.000) 17.353 2.413 ( 2.092 0.000 0.000) 2.092 2.664 ( 8.991 0.000 0.000) 8.991 2.692 ( -3.914 -0.000 0.000) 3.914 2.890 ( -6.641 -0.000 0.000) 6.641 3.075 ( 5.831 0.000 0.000) 5.831 3.275 ( -0.354 -0.000 0.000) 0.354 3.492 ( 11.540 0.000 0.000) 11.540 3.530 ( -0.001 -0.000 0.000) 0.001 3.542 ( -3.105 -0.000 0.000) 3.105 3.747 ( -1.695 -0.000 0.000) 1.695 3.806 ( 1.063 0.000 0.000) 1.063 3.937 ( -6.751 -0.000 0.000) 6.751 4.149 ( 9.186 0.000 0.000) 9.186 4.535 ( -0.613 -0.000 0.000) 0.613 4.736 ( -4.654 -0.000 0.000) 4.654 5.028 ( -0.156 -0.000 0.000) 0.156 7.035 ( 0.763 0.000 0.000) 0.763 7.252 ( -0.741 -0.000 0.000) 0.741 7.494 ( 1.765 0.000 0.000) 1.765 7.776 ( -0.796 -0.000 0.000) 0.796 7.821 ( 4.185 0.000 0.000) 4.185 8.541 ( 0.352 0.000 0.000) 0.352 9.668 ( 0.356 0.000 0.000) 0.356 10.803 ( 0.026 0.000 0.000) 0.026 14.220 ( 0.888 0.000 0.000) 0.888 14.844 ( 0.657 0.000 0.000) 0.657 ======================= Grid point 11 (7/125) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.063 ( 16.905 -4.682 0.000) 17.541 1.391 ( 23.430 7.659 0.000) 24.650 1.875 ( 6.541 -1.128 0.000) 6.637 1.986 ( -7.778 -8.983 0.000) 11.883 2.448 ( 1.660 0.183 0.000) 1.671 2.595 ( -5.521 2.717 0.000) 6.154 2.754 ( -4.589 -0.003 0.000) 4.589 2.832 ( 7.795 -0.548 0.000) 7.814 3.245 ( 12.994 3.063 0.000) 13.350 3.278 ( -0.942 -3.310 0.000) 3.442 3.421 ( -8.519 1.940 0.000) 8.737 3.534 ( 0.274 -0.145 0.000) 0.310 3.632 ( 1.632 -1.126 0.000) 1.982 3.683 ( -1.048 6.516 0.000) 6.599 3.856 ( 1.090 -4.507 0.000) 4.637 3.865 ( -1.240 -2.971 0.000) 3.219 4.337 ( 11.732 1.219 0.000) 11.796 4.463 ( -1.306 8.391 0.000) 8.492 4.672 ( -7.286 -6.159 0.000) 9.540 5.026 ( -0.185 -0.323 0.000) 0.372 7.047 ( 0.607 0.148 0.000) 0.624 7.241 ( -0.660 -0.318 0.000) 0.733 7.530 ( 1.978 -0.451 0.000) 2.029 7.758 ( -1.086 0.332 0.000) 1.136 7.878 ( 3.412 2.337 0.000) 4.136 8.558 ( 0.679 -1.565 0.000) 1.706 9.674 ( 0.256 0.012 0.000) 0.256 10.804 ( 0.066 -0.065 0.000) 0.092 14.243 ( 0.911 -1.201 0.000) 1.508 14.855 ( 0.511 0.053 0.000) 0.514 ======================= Grid point 12 (8/125) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.360 ( 12.013 -3.891 0.000) 12.628 1.609 ( -8.117 -0.780 0.000) 8.154 1.708 ( 9.174 10.462 0.000) 13.914 2.149 ( 2.289 -7.205 0.000) 7.560 2.431 ( -3.425 4.100 0.000) 5.342 2.502 ( -1.388 -0.162 0.000) 1.397 2.759 ( 2.538 -6.538 0.000) 7.013 2.967 ( 6.979 0.031 0.000) 6.979 3.222 ( -11.440 2.432 0.000) 11.696 3.292 ( -1.744 -6.051 0.000) 6.298 3.447 ( 11.165 4.130 0.000) 11.905 3.540 ( 0.556 0.760 0.000) 0.942 3.597 ( -3.645 -0.294 0.000) 3.657 3.617 ( -0.410 6.066 0.000) 6.080 3.908 ( 1.446 -2.677 0.000) 3.043 3.912 ( 0.736 -4.836 0.000) 4.891 4.379 ( -1.629 5.416 0.000) 5.656 4.484 ( 2.629 2.647 0.000) 3.731 4.599 ( -1.701 -3.496 0.000) 3.888 5.028 ( 0.109 -0.511 0.000) 0.522 7.052 ( 0.131 0.145 0.000) 0.196 7.236 ( -0.112 -0.245 0.000) 0.270 7.566 ( 1.427 -0.537 0.000) 1.524 7.736 ( -0.996 0.416 0.000) 1.079 7.899 ( 0.763 1.799 0.000) 1.954 8.584 ( 0.675 -1.504 0.000) 1.649 9.677 ( 0.059 0.011 0.000) 0.060 10.806 ( 0.101 -0.042 0.000) 0.109 14.268 ( 1.007 -0.621 0.000) 1.183 14.860 ( 0.122 0.034 0.000) 0.126 ======================= Grid point 13 (9/125) ======================= q-point: (-0.56 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.377 ( -15.252 -4.577 0.000) 15.923 1.504 ( 2.665 2.938 0.000) 3.967 1.841 ( 9.598 8.243 0.000) 12.652 2.220 ( 4.345 -0.801 0.000) 4.418 2.351 ( -0.971 1.042 0.000) 1.424 2.497 ( -0.583 -0.555 0.000) 0.805 2.868 ( 1.347 -5.170 0.000) 5.342 2.992 ( -11.495 1.680 0.000) 11.617 3.081 ( 3.367 -3.478 0.000) 4.841 3.316 ( -2.185 -8.353 0.000) 8.634 3.429 ( -6.271 3.249 0.000) 7.063 3.528 ( 0.437 4.958 0.000) 4.977 3.580 ( 0.249 2.289 0.000) 2.303 3.645 ( 7.270 3.394 0.000) 8.024 3.943 ( -1.321 -4.682 0.000) 4.865 3.949 ( 1.787 -0.400 0.000) 1.831 4.311 ( -2.694 2.306 0.000) 3.546 4.399 ( -7.378 -1.283 0.000) 7.488 4.676 ( 5.737 1.028 0.000) 5.829 5.036 ( 0.314 -0.237 0.000) 0.394 7.049 ( -0.445 -0.008 0.000) 0.445 7.243 ( 0.909 0.115 0.000) 0.916 7.581 ( -0.116 0.113 0.000) 0.162 7.723 ( -0.085 -0.120 0.000) 0.147 7.872 ( -2.755 0.596 0.000) 2.819 8.602 ( 0.274 -0.743 0.000) 0.792 9.676 ( -0.138 -0.026 0.000) 0.140 10.808 ( 0.116 0.056 0.000) 0.128 14.289 ( 1.327 0.428 0.000) 1.394 14.858 ( -0.315 -0.055 0.000) 0.320 ======================= Grid point 14 (10/125) ======================= q-point: (-0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.158 ( -13.030 -1.577 0.000) 13.125 1.397 ( -6.758 12.135 0.000) 13.890 1.904 ( 0.149 -1.228 0.000) 1.237 2.322 ( 8.829 7.003 0.000) 11.269 2.392 ( 2.988 -3.341 0.000) 4.482 2.488 ( -0.703 -1.172 0.000) 1.367 2.726 ( -14.660 -2.705 0.000) 14.908 2.937 ( 2.243 5.207 0.000) 5.669 3.036 ( -12.094 -5.420 0.000) 13.253 3.355 ( -1.841 -10.205 0.000) 10.370 3.378 ( 2.696 -0.769 0.000) 2.803 3.484 ( 0.233 6.717 0.000) 6.721 3.577 ( 0.562 1.093 0.000) 1.229 3.695 ( 1.206 2.554 0.000) 2.824 3.966 ( 2.077 -0.431 0.000) 2.122 3.976 ( 1.827 1.821 0.000) 2.580 4.236 ( -6.542 -1.653 0.000) 6.747 4.281 ( -6.329 -1.186 0.000) 6.439 4.768 ( 5.026 -0.926 0.000) 5.110 5.043 ( 0.596 0.382 0.000) 0.708 7.038 ( -0.855 -0.243 0.000) 0.889 7.264 ( 1.699 0.808 0.000) 1.881 7.560 ( -1.438 0.995 0.000) 1.749 7.734 ( 0.723 -0.826 0.000) 1.098 7.796 ( -5.686 -0.692 0.000) 5.728 8.604 ( -0.463 -0.026 0.000) 0.464 9.672 ( -0.279 -0.067 0.000) 0.287 10.809 ( 0.102 0.184 0.000) 0.210 14.308 ( 1.997 1.757 0.000) 2.660 14.851 ( -0.624 -0.154 0.000) 0.643 ======================= Grid point 15 (11/125) ======================= q-point: (-0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.924 ( -12.104 5.802 0.000) 13.423 1.116 ( -10.108 18.226 0.000) 20.842 1.753 ( -18.236 6.942 0.000) 19.513 2.410 ( 8.947 7.172 0.000) 11.466 2.420 ( -1.258 0.168 0.000) 1.270 2.513 ( -11.864 -5.665 0.000) 13.148 2.543 ( 3.057 -6.131 0.000) 6.850 2.844 ( -11.822 -8.876 0.000) 14.783 2.997 ( 7.203 4.560 0.000) 8.525 3.408 ( -3.080 -2.656 0.000) 4.067 3.415 ( -0.969 -7.909 0.000) 7.968 3.435 ( 0.192 3.560 0.000) 3.565 3.576 ( 0.447 1.170 0.000) 1.252 3.681 ( 0.198 3.248 0.000) 3.254 3.982 ( 1.459 3.827 0.000) 4.095 4.005 ( 1.872 3.382 0.000) 3.865 4.105 ( -6.976 -2.722 0.000) 7.488 4.231 ( -1.816 -3.113 0.000) 3.604 4.870 ( 4.304 -3.775 0.000) 5.725 5.051 ( 0.885 0.909 0.000) 1.268 7.025 ( -0.906 -0.449 0.000) 1.011 7.285 ( 1.723 1.666 0.000) 2.397 7.523 ( -1.586 1.374 0.000) 2.098 7.692 ( -7.287 -1.978 0.000) 7.550 7.756 ( 0.716 -1.049 0.000) 1.270 8.587 ( -1.329 0.232 0.000) 1.349 9.668 ( -0.299 -0.074 0.000) 0.308 10.809 ( 0.067 0.283 0.000) 0.290 14.334 ( 3.382 3.276 0.000) 4.709 14.840 ( -0.685 -0.199 0.000) 0.713 ======================= Grid point 16 (12/125) ======================= q-point: (-0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.641 ( -8.783 16.754 0.000) 18.917 0.774 ( -8.870 23.440 0.000) 25.062 1.197 ( -27.927 22.324 0.000) 35.753 2.347 ( -8.502 -7.825 0.000) 11.555 2.390 ( -1.313 0.663 0.000) 1.471 2.600 ( 3.898 -4.655 0.000) 6.071 2.642 ( 1.841 -6.517 0.000) 6.772 2.704 ( -5.977 -4.639 0.000) 7.566 3.144 ( 11.496 3.636 0.000) 12.057 3.327 ( -6.839 -2.525 0.000) 7.290 3.377 ( 0.041 6.337 0.000) 6.337 3.499 ( -0.086 -9.202 0.000) 9.203 3.577 ( 0.148 -0.872 0.000) 0.885 3.579 ( -8.745 5.342 0.000) 10.247 3.963 ( 0.763 5.554 0.000) 5.606 3.993 ( -0.029 -3.347 0.000) 3.347 4.072 ( -0.898 0.425 0.000) 0.994 4.266 ( 3.212 -0.121 0.000) 3.214 4.979 ( 4.012 -4.866 0.000) 6.307 5.060 ( 1.427 0.612 0.000) 1.552 7.015 ( -0.567 -0.528 0.000) 0.775 7.294 ( 1.072 2.223 0.000) 2.468 7.488 ( -0.984 1.355 0.000) 1.675 7.576 ( -8.185 -2.630 0.000) 8.597 7.774 ( 0.394 -0.965 0.000) 1.042 8.557 ( -1.857 -0.086 0.000) 1.859 9.664 ( -0.129 -0.053 0.000) 0.139 10.807 ( 0.026 0.306 0.000) 0.307 14.383 ( 6.090 4.213 0.000) 7.405 14.831 ( -0.446 -0.178 0.000) 0.480 ======================= Grid point 17 (13/125) ======================= q-point: (-0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.416 ( -0.000 25.144 0.000) 25.144 0.466 ( -0.000 28.044 0.000) 28.044 0.588 ( -0.000 34.909 0.000) 34.909 2.334 ( 0.000 -8.248 0.000) 8.248 2.372 ( -0.000 0.552 0.000) 0.552 2.514 ( 0.000 -2.288 0.000) 2.288 2.708 ( 0.000 -5.543 0.000) 5.543 2.806 ( 0.000 -0.898 0.000) 0.898 3.241 ( 0.000 -2.369 0.000) 2.369 3.329 ( -0.000 5.437 0.000) 5.437 3.332 ( -0.000 2.536 0.000) 2.536 3.361 ( -0.000 3.640 0.000) 3.640 3.537 ( 0.000 -0.507 0.000) 0.507 3.623 ( 0.000 -9.548 0.000) 9.548 3.919 ( -0.000 6.961 0.000) 6.961 4.024 ( 0.000 -0.045 0.000) 0.045 4.061 ( 0.000 -3.696 0.000) 3.696 4.278 ( -0.000 5.135 0.000) 5.135 5.030 ( 0.000 -0.114 0.000) 0.114 5.145 ( 0.000 -7.768 0.000) 7.768 7.014 ( 0.000 -0.442 0.000) 0.442 7.286 ( -0.000 1.963 0.000) 1.963 7.466 ( -0.000 1.661 0.000) 1.661 7.469 ( -0.000 1.053 0.000) 1.053 7.784 ( 0.000 -0.719 0.000) 0.719 8.536 ( 0.000 -0.207 0.000) 0.207 9.664 ( 0.000 -0.099 0.000) 0.099 10.805 ( -0.000 0.242 0.000) 0.242 14.461 ( 0.000 -0.040 0.000) 0.040 14.829 ( 0.000 -0.127 0.000) 0.127 ======================= Grid point 20 (14/125) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.326 ( 14.347 0.000 0.000) 14.347 1.589 ( -14.780 -0.000 0.000) 14.780 1.867 ( 18.777 0.000 0.000) 18.777 2.032 ( 1.741 0.000 0.000) 1.741 2.473 ( 0.912 0.000 0.000) 0.912 2.497 ( -6.432 -0.000 0.000) 6.432 2.703 ( 0.874 0.000 0.000) 0.874 2.966 ( 6.235 0.000 0.000) 6.235 3.238 ( -12.644 -0.000 0.000) 12.644 3.239 ( -1.927 -0.000 0.000) 1.927 3.498 ( 13.806 0.000 0.000) 13.806 3.542 ( 0.784 0.000 0.000) 0.784 3.591 ( -4.618 -0.000 0.000) 4.618 3.679 ( -1.870 -0.000 0.000) 1.870 3.861 ( 0.338 0.000 0.000) 0.338 3.878 ( 2.949 0.000 0.000) 2.949 4.444 ( -4.041 -0.000 0.000) 4.041 4.499 ( -3.462 -0.000 0.000) 3.462 4.561 ( 6.122 0.000 0.000) 6.122 5.023 ( 0.122 0.000 0.000) 0.122 7.054 ( 0.073 0.000 0.000) 0.073 7.234 ( 0.025 0.000 0.000) 0.025 7.561 ( 1.606 0.000 0.000) 1.606 7.739 ( -1.132 -0.000 0.000) 1.132 7.917 ( 0.051 0.000 0.000) 0.051 8.569 ( 1.095 0.000 0.000) 1.095 9.677 ( 0.046 0.000 0.000) 0.046 10.806 ( 0.141 0.000 0.000) 0.141 14.262 ( 1.546 0.000 0.000) 1.546 14.860 ( 0.085 0.000 0.000) 0.085 ======================= Grid point 21 (15/125) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.333 ( -12.888 -1.141 0.000) 12.939 1.532 ( 8.265 0.693 0.000) 8.294 1.959 ( -2.496 4.903 0.000) 5.502 2.203 ( 13.949 -0.911 0.000) 13.979 2.385 ( -4.082 2.137 0.000) 4.608 2.483 ( -0.379 -0.887 0.000) 0.965 2.781 ( 4.240 -3.930 0.000) 5.781 2.995 ( -13.878 -0.361 0.000) 13.883 3.044 ( 1.860 -1.158 0.000) 2.192 3.212 ( -2.758 -3.689 0.000) 4.606 3.489 ( -5.370 2.835 0.000) 6.072 3.559 ( 1.157 0.382 0.000) 1.219 3.638 ( -1.268 2.733 0.000) 3.013 3.706 ( 9.865 3.618 0.000) 10.507 3.852 ( -2.501 -5.127 0.000) 5.705 3.937 ( 3.169 -0.679 0.000) 3.241 4.355 ( -4.695 2.490 0.000) 5.314 4.383 ( -7.160 -1.067 0.000) 7.239 4.685 ( 5.078 0.199 0.000) 5.081 5.031 ( 0.626 -0.217 0.000) 0.663 7.049 ( -0.558 0.022 0.000) 0.558 7.244 ( 1.234 0.023 0.000) 1.234 7.580 ( 0.419 -0.054 0.000) 0.423 7.723 ( -0.539 0.029 0.000) 0.540 7.884 ( -3.331 0.592 0.000) 3.383 8.589 ( 0.626 -0.626 0.000) 0.885 9.676 ( -0.168 -0.011 0.000) 0.169 10.809 ( 0.191 0.022 0.000) 0.192 14.293 ( 2.003 0.125 0.000) 2.007 14.858 ( -0.381 -0.023 0.000) 0.382 ======================= Grid point 22 (16/125) ======================= q-point: (-0.56 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.173 ( -5.138 2.345 0.000) 5.648 1.565 ( -1.048 7.659 0.000) 7.731 1.870 ( -5.831 -2.447 0.000) 6.323 2.354 ( 1.412 -0.981 0.000) 1.719 2.409 ( 10.941 3.880 0.000) 11.609 2.475 ( -1.294 -0.665 0.000) 1.455 2.679 ( -16.268 -2.519 0.000) 16.462 2.947 ( 2.397 -1.995 0.000) 3.119 3.017 ( -5.485 0.602 0.000) 5.518 3.207 ( -2.743 -7.277 0.000) 7.777 3.385 ( -2.388 1.816 0.000) 3.000 3.567 ( 0.647 2.834 0.000) 2.907 3.601 ( -0.098 2.146 0.000) 2.148 3.735 ( -1.033 2.073 0.000) 2.317 3.932 ( 6.121 -2.777 0.000) 6.722 3.992 ( 2.842 0.401 0.000) 2.871 4.227 ( -8.635 -0.193 0.000) 8.637 4.288 ( -3.930 1.554 0.000) 4.226 4.739 ( 0.888 -2.026 0.000) 2.212 5.046 ( 0.984 0.082 0.000) 0.987 7.035 ( -0.997 -0.101 0.000) 1.002 7.275 ( 2.339 0.515 0.000) 2.395 7.573 ( -1.001 0.502 0.000) 1.120 7.724 ( 0.384 -0.446 0.000) 0.589 7.798 ( -5.749 0.520 0.000) 5.772 8.596 ( -0.539 -0.726 0.000) 0.905 9.671 ( -0.308 -0.051 0.000) 0.312 10.812 ( 0.191 0.119 0.000) 0.225 14.330 ( 2.621 0.848 0.000) 2.755 14.848 ( -0.680 -0.102 0.000) 0.688 ======================= Grid point 23 (17/125) ======================= q-point: (-0.44 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.080 ( -0.040 11.933 0.000) 11.933 1.398 ( -5.925 15.381 0.000) 16.483 1.778 ( -9.265 -3.112 0.000) 9.773 2.406 ( -15.235 -4.457 0.000) 15.874 2.413 ( 1.392 -1.445 0.000) 2.007 2.465 ( 0.284 -2.878 0.000) 2.892 2.526 ( 2.522 1.213 0.000) 2.798 2.772 ( -12.479 2.656 0.000) 12.759 3.064 ( 7.718 3.297 0.000) 8.393 3.238 ( -1.824 -10.262 0.000) 10.423 3.361 ( -3.209 -2.881 0.000) 4.312 3.533 ( -0.113 5.293 0.000) 5.294 3.599 ( 0.806 1.336 0.000) 1.560 3.722 ( 1.916 2.083 0.000) 2.830 4.027 ( 2.113 1.845 0.000) 2.805 4.054 ( -10.895 -0.320 0.000) 10.900 4.063 ( 6.717 0.364 0.000) 6.727 4.221 ( -1.362 1.005 0.000) 1.693 4.771 ( -1.084 -7.126 0.000) 7.208 5.063 ( 1.073 0.525 0.000) 1.194 7.018 ( -1.032 -0.314 0.000) 1.079 7.311 ( 2.509 1.449 0.000) 2.897 7.544 ( -1.398 1.106 0.000) 1.782 7.684 ( -6.422 0.564 0.000) 6.446 7.739 ( 0.610 -0.902 0.000) 1.089 8.581 ( -1.786 -0.752 0.000) 1.937 9.666 ( -0.320 -0.091 0.000) 0.333 10.813 ( 0.142 0.247 0.000) 0.285 14.372 ( 3.358 1.546 0.000) 3.697 14.837 ( -0.700 -0.173 0.000) 0.721 ======================= Grid point 24 (18/125) ======================= q-point: (-0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.958 ( 1.504 20.522 0.000) 20.577 1.145 ( -5.148 21.215 0.000) 21.831 1.509 ( -16.290 14.353 0.000) 21.711 2.220 ( -10.079 -7.022 0.000) 12.284 2.401 ( -1.111 0.720 0.000) 1.324 2.505 ( -7.984 -6.728 0.000) 10.441 2.537 ( 1.816 -5.936 0.000) 6.208 2.653 ( 1.724 -1.541 0.000) 2.312 3.210 ( 11.786 3.625 0.000) 12.331 3.291 ( -5.804 -0.720 0.000) 5.848 3.308 ( -0.705 -11.954 0.000) 11.975 3.486 ( -0.006 5.990 0.000) 5.990 3.598 ( 0.450 1.835 0.000) 1.890 3.672 ( -7.701 5.870 0.000) 9.683 3.940 ( -0.535 -3.092 0.000) 3.138 4.035 ( 1.086 3.276 0.000) 3.451 4.082 ( -2.686 0.986 0.000) 2.861 4.294 ( 8.743 2.006 0.000) 8.970 4.824 ( -1.872 -12.623 0.000) 12.761 5.072 ( 0.523 0.843 0.000) 0.992 7.007 ( -0.636 -0.512 0.000) 0.816 7.333 ( 1.619 2.377 0.000) 2.876 7.512 ( -0.916 1.452 0.000) 1.717 7.573 ( -5.103 1.312 0.000) 5.269 7.756 ( 0.371 -1.106 0.000) 1.166 8.550 ( -2.129 -0.642 0.000) 2.224 9.663 ( -0.182 -0.125 0.000) 0.221 10.813 ( 0.066 0.346 0.000) 0.352 14.423 ( 3.619 1.272 0.000) 3.836 14.828 ( -0.437 -0.198 0.000) 0.480 ======================= Grid point 25 (19/125) ======================= q-point: (-0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.811 ( -0.000 23.020 0.000) 23.020 0.902 ( -0.000 25.135 0.000) 25.135 1.115 ( -0.000 29.102 0.000) 29.102 2.191 ( 0.000 -8.468 0.000) 8.468 2.384 ( -0.000 0.834 0.000) 0.834 2.451 ( 0.000 -5.086 0.000) 5.086 2.605 ( 0.000 -6.539 0.000) 6.539 2.747 ( 0.000 -6.367 0.000) 6.367 3.220 ( -0.000 0.262 0.000) 0.262 3.368 ( -0.000 1.898 0.000) 1.898 3.397 ( 0.000 -9.547 0.000) 9.547 3.439 ( -0.000 3.839 0.000) 3.839 3.455 ( -0.000 7.591 0.000) 7.591 3.586 ( -0.000 1.738 0.000) 1.738 4.002 ( 0.000 -3.513 0.000) 3.513 4.012 ( -0.000 4.547 0.000) 4.547 4.027 ( -0.000 0.489 0.000) 0.489 4.362 ( -0.000 4.783 0.000) 4.783 4.923 ( 0.000 -14.431 0.000) 14.431 5.070 ( -0.000 0.275 0.000) 0.275 7.005 ( 0.000 -0.594 0.000) 0.594 7.326 ( -0.000 2.746 0.000) 2.746 7.491 ( -0.000 1.532 0.000) 1.532 7.502 ( -0.000 2.624 0.000) 2.624 7.769 ( 0.000 -1.113 0.000) 1.113 8.531 ( 0.000 -0.387 0.000) 0.387 9.662 ( 0.000 -0.153 0.000) 0.153 10.810 ( -0.000 0.369 0.000) 0.369 14.460 ( 0.000 -0.060 0.000) 0.060 14.826 ( 0.000 -0.195 0.000) 0.195 ======================= Grid point 30 (20/125) ======================= q-point: (-0.67 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.198 ( -1.290 -0.000 0.000) 1.290 1.629 ( 1.656 0.000 0.000) 1.656 1.846 ( -8.831 -0.000 0.000) 8.831 2.351 ( -0.150 -0.000 0.000) 0.150 2.443 ( 9.355 0.000 0.000) 9.355 2.467 ( -1.125 -0.000 0.000) 1.125 2.657 ( -16.902 -0.000 0.000) 16.902 2.932 ( 7.531 0.000 0.000) 7.531 3.014 ( -4.503 -0.000 0.000) 4.503 3.143 ( -3.118 -0.000 0.000) 3.118 3.409 ( -5.610 -0.000 0.000) 5.610 3.585 ( 1.495 0.000 0.000) 1.495 3.626 ( -1.148 -0.000 0.000) 1.148 3.753 ( -2.898 -0.000 0.000) 2.898 3.904 ( 8.857 0.000 0.000) 8.857 3.994 ( 3.321 0.000 0.000) 3.321 4.226 ( -8.644 -0.000 0.000) 8.644 4.305 ( -3.638 -0.000 0.000) 3.638 4.720 ( -1.017 -0.000 0.000) 1.017 5.047 ( 1.159 0.000 0.000) 1.159 7.034 ( -1.056 -0.000 0.000) 1.056 7.279 ( 2.604 0.000 0.000) 2.604 7.577 ( -0.789 -0.000 0.000) 0.789 7.720 ( 0.212 0.000 0.000) 0.212 7.803 ( -5.756 -0.000 0.000) 5.756 8.589 ( -0.502 -0.000 0.000) 0.502 9.671 ( -0.321 -0.000 0.000) 0.321 10.813 ( 0.226 0.000 0.000) 0.226 14.336 ( 2.792 0.000 0.000) 2.792 14.848 ( -0.701 -0.000 0.000) 0.701 ======================= Grid point 32 (21/125) ======================= q-point: (-0.56 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.259 ( 9.317 7.911 0.000) 12.222 1.583 ( -3.392 6.329 0.000) 7.181 1.698 ( -9.213 -4.742 0.000) 10.362 2.355 ( -16.708 -1.632 0.000) 16.788 2.385 ( 2.883 -1.158 0.000) 3.107 2.444 ( -1.558 -0.387 0.000) 1.605 2.493 ( -4.272 -2.336 0.000) 4.869 2.874 ( -8.926 5.598 0.000) 10.536 3.094 ( 9.454 0.461 0.000) 9.465 3.111 ( -2.488 -4.498 0.000) 5.140 3.323 ( -2.992 -1.461 0.000) 3.330 3.596 ( -0.072 2.386 0.000) 2.387 3.613 ( 0.729 0.144 0.000) 0.743 3.752 ( 2.857 1.264 0.000) 3.124 4.017 ( -2.671 -1.677 0.000) 3.154 4.045 ( 2.551 0.492 0.000) 2.598 4.094 ( -0.001 1.159 0.000) 1.159 4.241 ( -2.846 0.874 0.000) 2.977 4.676 ( -4.810 -3.597 0.000) 6.007 5.068 ( 1.250 0.158 0.000) 1.260 7.015 ( -1.121 -0.105 0.000) 1.126 7.328 ( 2.977 0.565 0.000) 3.030 7.556 ( -1.238 0.407 0.000) 1.303 7.696 ( -5.916 0.539 0.000) 5.940 7.729 ( 0.507 -0.345 0.000) 0.614 8.570 ( -1.767 -0.441 0.000) 1.821 9.665 ( -0.337 -0.040 0.000) 0.340 10.816 ( 0.191 0.097 0.000) 0.214 14.388 ( 3.134 0.440 0.000) 3.164 14.835 ( -0.708 -0.068 0.000) 0.712 ======================= Grid point 33 (22/125) ======================= q-point: (-0.44 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.277 ( 3.525 17.995 0.000) 18.337 1.436 ( -3.381 13.569 0.000) 13.984 1.629 ( -2.523 0.205 0.000) 2.532 2.132 ( -10.299 -3.620 0.000) 10.916 2.394 ( -8.520 -6.016 0.000) 10.430 2.411 ( -0.829 0.487 0.000) 0.961 2.459 ( 1.760 -3.482 0.000) 3.902 2.658 ( -8.822 1.525 0.000) 8.953 3.132 ( -1.184 -8.678 0.000) 8.759 3.257 ( 10.230 2.630 0.000) 10.562 3.307 ( 0.018 1.773 0.000) 1.773 3.567 ( -0.177 3.750 0.000) 3.754 3.623 ( 0.663 1.064 0.000) 1.254 3.765 ( -4.415 5.265 0.000) 6.871 3.891 ( -2.628 -2.870 0.000) 3.892 4.072 ( 1.337 1.424 0.000) 1.953 4.113 ( -2.283 3.190 0.000) 3.923 4.295 ( 9.161 -3.001 0.000) 9.640 4.626 ( -6.869 -9.642 0.000) 11.838 5.084 ( 0.755 0.566 0.000) 0.943 7.000 ( -0.702 -0.290 0.000) 0.760 7.365 ( 1.971 1.456 0.000) 2.451 7.532 ( -0.845 0.903 0.000) 1.236 7.598 ( -3.944 1.453 0.000) 4.203 7.741 ( 0.339 -0.725 0.000) 0.800 8.540 ( -1.868 -0.542 0.000) 1.945 9.661 ( -0.208 -0.091 0.000) 0.227 10.817 ( 0.101 0.225 0.000) 0.247 14.435 ( 2.497 0.394 0.000) 2.527 14.825 ( -0.432 -0.129 0.000) 0.451 ======================= Grid point 34 (23/125) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.153 ( -0.000 18.365 0.000) 18.365 1.268 ( -0.000 19.092 0.000) 19.092 1.510 ( -0.000 18.748 0.000) 18.748 2.075 ( 0.000 -5.532 0.000) 5.532 2.358 ( 0.000 -6.150 0.000) 6.150 2.397 ( -0.000 0.722 0.000) 0.722 2.510 ( 0.000 -4.805 0.000) 4.805 2.622 ( 0.000 -7.980 0.000) 7.980 3.205 ( 0.000 -11.261 0.000) 11.261 3.259 ( -0.000 4.394 0.000) 4.394 3.393 ( -0.000 1.184 0.000) 1.184 3.530 ( -0.000 4.976 0.000) 4.976 3.589 ( -0.000 8.266 0.000) 8.266 3.617 ( -0.000 1.712 0.000) 1.712 3.943 ( 0.000 -3.830 0.000) 3.830 4.049 ( -0.000 2.575 0.000) 2.575 4.068 ( -0.000 2.421 0.000) 2.421 4.427 ( -0.000 3.133 0.000) 3.133 4.647 ( 0.000 -18.306 0.000) 18.306 5.084 ( -0.000 0.945 0.000) 0.945 6.997 ( 0.000 -0.454 0.000) 0.454 7.368 ( -0.000 2.204 0.000) 2.204 7.515 ( -0.000 1.281 0.000) 1.281 7.545 ( -0.000 2.397 0.000) 2.397 7.751 ( 0.000 -0.990 0.000) 0.990 8.524 ( 0.000 -0.421 0.000) 0.421 9.660 ( 0.000 -0.135 0.000) 0.135 10.816 ( -0.000 0.323 0.000) 0.323 14.459 ( 0.000 -0.052 0.000) 0.052 14.823 ( 0.000 -0.171 0.000) 0.171 ======================= Grid point 41 (24/125) ======================= q-point: (-0.56 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.498 ( -8.865 -0.000 0.000) 8.865 1.553 ( -2.804 -0.000 0.000) 2.804 1.555 ( 16.125 0.000 0.000) 16.125 2.103 ( -10.172 -0.000 0.000) 10.172 2.340 ( -8.660 -0.000 0.000) 8.660 2.417 ( -1.153 -0.000 0.000) 1.153 2.428 ( 2.212 0.000 0.000) 2.212 2.675 ( -14.737 -0.000 0.000) 14.737 3.056 ( -1.446 -0.000 0.000) 1.446 3.285 ( 10.559 0.000 0.000) 10.559 3.325 ( 2.476 0.000 0.000) 2.476 3.600 ( -0.343 -0.000 0.000) 0.343 3.631 ( 0.840 0.000 0.000) 0.840 3.825 ( 3.818 0.000 0.000) 3.818 3.853 ( -10.510 -0.000 0.000) 10.510 4.083 ( 1.439 0.000 0.000) 1.439 4.194 ( -2.382 -0.000 0.000) 2.382 4.202 ( 7.186 0.000 0.000) 7.186 4.550 ( -6.783 -0.000 0.000) 6.783 5.088 ( 0.881 0.000 0.000) 0.881 6.997 ( -0.730 -0.000 0.000) 0.730 7.378 ( 2.090 0.000 0.000) 2.090 7.539 ( -0.811 -0.000 0.000) 0.811 7.611 ( -3.683 -0.000 0.000) 3.683 7.735 ( 0.323 0.000 0.000) 0.323 8.535 ( -1.711 -0.000 0.000) 1.711 9.660 ( -0.215 -0.000 0.000) 0.215 10.819 ( 0.115 0.000 0.000) 0.115 14.438 ( 2.192 0.000 0.000) 2.192 14.824 ( -0.430 -0.000 0.000) 0.430 ======================= Grid point 43 (25/125) ======================= q-point: (-0.44 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.378 ( -0.000 7.978 0.000) 7.978 1.494 ( -0.000 7.685 0.000) 7.685 1.713 ( -0.000 6.158 0.000) 6.158 2.018 ( 0.000 -1.527 0.000) 1.527 2.267 ( 0.000 -3.924 0.000) 3.924 2.405 ( -0.000 0.282 0.000) 0.282 2.455 ( 0.000 -1.740 0.000) 1.740 2.521 ( 0.000 -3.491 0.000) 3.491 3.064 ( 0.000 -5.050 0.000) 5.050 3.337 ( -0.000 3.660 0.000) 3.660 3.406 ( -0.000 0.372 0.000) 0.372 3.589 ( -0.000 1.987 0.000) 1.987 3.636 ( -0.000 0.543 0.000) 0.543 3.706 ( -0.000 5.160 0.000) 5.160 3.879 ( 0.000 -3.370 0.000) 3.370 4.093 ( -0.000 0.731 0.000) 0.731 4.126 ( -0.000 7.053 0.000) 7.053 4.365 ( 0.000 -14.645 0.000) 14.645 4.462 ( -0.000 1.072 0.000) 1.072 5.095 ( -0.000 0.381 0.000) 0.381 6.991 ( 0.000 -0.164 0.000) 0.164 7.394 ( -0.000 0.825 0.000) 0.825 7.530 ( -0.000 0.491 0.000) 0.491 7.574 ( -0.000 0.973 0.000) 0.973 7.739 ( 0.000 -0.394 0.000) 0.394 8.519 ( 0.000 -0.190 0.000) 0.190 9.658 ( 0.000 -0.053 0.000) 0.053 10.820 ( -0.000 0.127 0.000) 0.127 14.459 ( 0.000 -0.020 0.000) 0.020 14.821 ( 0.000 -0.067 0.000) 0.067 ======================= Grid point 85 (26/125) ======================= q-point: ( 0.00 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.416 ( 0.000 0.000 20.562) 20.562 0.566 ( 0.000 0.000 28.715) 28.715 0.921 ( 0.000 0.000 44.983) 44.983 2.338 ( 0.000 0.000 -2.916) 2.916 2.401 ( 0.000 0.000 -1.495) 1.495 2.514 ( 0.000 0.000 -1.280) 1.280 2.773 ( 0.000 0.000 -7.234) 7.234 2.844 ( 0.000 0.000 3.922) 3.922 2.915 ( 0.000 0.000 -11.136) 11.136 3.334 ( 0.000 0.000 0.080) 0.080 3.360 ( 0.000 0.000 4.841) 4.841 3.420 ( 0.000 0.000 8.443) 8.443 3.597 ( 0.000 0.000 -0.516) 0.516 3.723 ( 0.000 0.000 -4.793) 4.793 3.925 ( 0.000 0.000 -6.767) 6.767 4.090 ( 0.000 0.000 -1.213) 1.213 4.157 ( 0.000 0.000 3.882) 3.882 4.203 ( 0.000 0.000 -1.951) 1.951 4.524 ( 0.000 0.000 -0.230) 0.230 4.978 ( 0.000 0.000 -5.132) 5.132 7.037 ( 0.000 0.000 1.851) 1.851 7.278 ( 0.000 0.000 1.010) 1.010 7.454 ( 0.000 0.000 -0.662) 0.662 7.514 ( 0.000 0.000 5.973) 5.973 7.790 ( 0.000 0.000 -0.122) 0.122 8.511 ( 0.000 0.000 -2.594) 2.594 9.688 ( 0.000 0.000 2.768) 2.768 10.761 ( 0.000 0.000 -4.229) 4.229 14.232 ( 0.000 0.000 2.850) 2.850 14.816 ( 0.000 0.000 -1.298) 1.298 ======================= Grid point 86 (27/125) ======================= q-point: ( 0.11 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.682 ( 17.917 10.326 21.155) 29.583 0.804 ( 22.365 -6.930 14.348) 27.461 1.135 ( 16.266 -17.913 31.516) 39.733 2.354 ( 1.687 -0.064 -2.700) 3.185 2.425 ( 2.963 2.882 -1.689) 4.465 2.568 ( 1.139 3.218 -4.628) 5.751 2.635 ( -9.139 -1.422 -1.516) 9.372 2.742 ( 0.148 0.954 -6.909) 6.976 3.083 ( 4.941 1.548 -6.534) 8.337 3.168 ( -5.904 -3.116 1.845) 6.927 3.459 ( 5.112 2.008 7.587) 9.367 3.538 ( 5.138 -0.115 -0.269) 5.146 3.601 ( 1.525 -2.570 3.081) 4.292 3.696 ( -2.345 4.855 -3.465) 6.409 3.848 ( -2.075 -3.178 -2.455) 4.521 4.038 ( -5.176 0.360 -1.345) 5.360 4.134 ( 0.145 0.268 5.895) 5.903 4.331 ( 7.967 8.520 -6.670) 13.437 4.587 ( 2.069 -9.860 -8.491) 13.176 4.981 ( 0.014 -0.535 -5.047) 5.075 7.041 ( 0.564 0.314 1.841) 1.951 7.276 ( -0.542 -0.667 0.991) 1.312 7.465 ( 1.047 -0.446 -0.695) 1.334 7.597 ( 7.734 0.204 1.977) 7.985 7.786 ( -0.435 0.009 -0.145) 0.459 8.513 ( 0.322 -0.287 -2.623) 2.658 9.691 ( 0.242 -0.055 2.753) 2.764 10.761 ( -0.025 -0.128 -4.216) 4.218 14.249 ( 0.053 -3.048 1.794) 3.537 14.817 ( 0.252 0.268 -1.417) 1.464 ======================= Grid point 87 (28/125) ======================= q-point: ( 0.22 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.961 ( 21.306 8.254 11.915) 25.769 1.158 ( 12.246 -9.499 17.689) 23.518 1.651 ( 21.936 -12.841 10.034) 27.327 2.285 ( -15.957 -4.560 -2.012) 16.718 2.392 ( 1.947 0.331 -2.344) 3.065 2.559 ( -3.600 2.222 -4.833) 6.423 2.597 ( 10.273 5.569 -1.520) 11.784 2.853 ( 10.691 1.201 -8.704) 13.838 2.979 ( -6.530 1.812 2.014) 7.070 3.239 ( 2.213 -5.458 -5.225) 7.873 3.505 ( 0.767 4.967 4.288) 6.607 3.541 ( -0.634 0.046 -0.402) 0.752 3.599 ( -0.914 8.183 -2.449) 8.590 3.680 ( 1.489 -4.632 4.124) 6.378 3.891 ( -3.217 -3.902 -1.494) 5.273 3.961 ( -0.103 -3.960 -0.205) 3.967 4.172 ( 5.393 1.355 2.990) 6.313 4.341 ( 3.538 9.746 -1.593) 10.490 4.669 ( -1.308 -5.953 -11.951) 13.416 4.986 ( -0.135 -0.848 -4.811) 4.887 7.051 ( 0.850 0.456 1.830) 2.069 7.269 ( -0.959 -0.846 0.890) 1.558 7.495 ( 1.731 -0.781 -0.787) 2.056 7.727 ( 6.776 1.611 0.624) 6.993 7.777 ( 0.036 0.143 0.043) 0.154 8.529 ( 0.765 -1.103 -2.995) 3.283 9.696 ( 0.326 -0.021 2.764) 2.783 10.762 ( -0.023 -0.203 -4.216) 4.221 14.273 ( -0.225 -2.892 1.372) 3.209 14.821 ( 0.513 0.349 -1.834) 1.936 ======================= Grid point 88 (29/125) ======================= q-point: ( 0.33 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.259 ( 20.094 9.458 6.233) 23.066 1.421 ( 9.085 -9.534 15.014) 19.971 1.911 ( -4.365 -0.635 1.631) 4.702 2.124 ( -4.256 -10.001 -3.573) 11.441 2.399 ( -0.780 1.659 -3.097) 3.599 2.489 ( -1.871 1.888 -2.888) 3.925 2.757 ( 10.547 1.414 -0.086) 10.642 2.904 ( -1.718 -3.175 3.440) 4.986 3.052 ( 14.166 4.847 -7.527) 16.758 3.297 ( -1.016 -5.117 -5.495) 7.577 3.418 ( -5.322 2.765 1.864) 6.280 3.515 ( 0.600 4.955 -0.231) 4.997 3.553 ( -0.235 2.265 -1.663) 2.820 3.680 ( -4.990 -1.986 0.872) 5.441 3.873 ( 0.868 -2.384 -1.324) 2.862 4.029 ( 1.146 -4.967 4.211) 6.612 4.288 ( 7.829 2.836 -1.960) 8.554 4.329 ( 3.207 6.184 1.387) 7.103 4.646 ( -4.659 -3.025 -8.600) 10.238 4.990 ( -0.120 -0.750 -4.415) 4.480 7.061 ( 0.732 0.384 1.823) 2.001 7.257 ( -1.024 -0.573 0.762) 1.399 7.534 ( 1.760 -0.830 -0.971) 2.175 7.747 ( -0.763 0.683 -0.045) 1.025 7.840 ( 5.111 1.259 1.806) 5.565 8.553 ( 0.717 -1.197 -3.141) 3.437 9.702 ( 0.252 0.011 2.782) 2.793 10.763 ( -0.016 -0.180 -4.225) 4.229 14.288 ( -0.214 -1.789 1.501) 2.345 14.828 ( 0.476 0.292 -2.239) 2.308 ======================= Grid point 89 (30/125) ======================= q-point: ( 0.44 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.501 ( 16.838 10.450 3.318) 20.093 1.615 ( 3.968 -6.626 13.864) 15.870 1.730 ( -14.032 -5.481 1.702) 15.160 2.135 ( -1.184 -1.101 -6.840) 7.029 2.340 ( -2.623 2.097 -2.361) 4.105 2.467 ( 0.212 0.703 -3.390) 3.468 2.918 ( 0.044 -4.125 2.791) 4.980 2.965 ( 11.185 -1.038 0.448) 11.242 3.159 ( -4.548 5.032 -0.040) 6.783 3.295 ( 4.893 0.857 -6.076) 7.848 3.363 ( -1.247 -2.306 -4.605) 5.299 3.510 ( 1.654 1.697 0.804) 2.502 3.534 ( -0.527 -0.148 -2.442) 2.503 3.590 ( -5.208 -0.442 -0.927) 5.308 3.910 ( 0.838 -0.896 -0.357) 1.278 4.073 ( 0.752 -1.535 5.532) 5.790 4.320 ( 1.199 2.028 0.491) 2.407 4.389 ( 3.765 2.504 -3.138) 5.504 4.589 ( -3.106 -1.945 -5.258) 6.409 4.994 ( 0.068 -0.348 -4.087) 4.103 7.068 ( 0.285 0.148 1.816) 1.844 7.246 ( -0.462 -0.184 0.680) 0.842 7.563 ( 0.828 -0.404 -1.208) 1.519 7.729 ( -0.505 0.326 0.101) 0.609 7.897 ( 1.930 0.518 2.364) 3.095 8.569 ( 0.275 -0.491 -3.060) 3.111 9.705 ( 0.091 0.010 2.791) 2.793 10.764 ( -0.006 -0.071 -4.231) 4.231 14.295 ( -0.079 -0.595 1.581) 1.691 14.832 ( 0.188 0.115 -2.459) 2.468 ======================= Grid point 95 (31/125) ======================= q-point: ( 0.11 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.049 ( 12.309 0.000 23.267) 26.322 1.097 ( 22.035 0.000 11.521) 24.865 1.504 ( 27.107 0.000 10.202) 28.963 2.245 ( -17.281 -0.000 -1.481) 17.345 2.394 ( 2.543 0.000 -1.893) 3.170 2.578 ( -4.835 -0.000 -6.243) 7.896 2.653 ( 8.818 0.000 -1.048) 8.880 2.848 ( 9.809 0.000 -8.906) 13.248 3.011 ( -6.165 -0.000 1.413) 6.325 3.186 ( 2.950 0.000 -5.784) 6.492 3.529 ( -3.008 -0.000 -0.569) 3.061 3.594 ( 7.314 0.000 6.598) 9.850 3.601 ( -1.896 -0.000 3.604) 4.073 3.702 ( -1.282 -0.000 -3.495) 3.723 3.825 ( 1.763 0.000 -0.510) 1.835 3.931 ( -5.781 -0.000 -0.524) 5.805 4.183 ( 6.004 0.000 2.941) 6.685 4.516 ( 3.848 0.000 -13.545) 14.081 4.528 ( -1.053 -0.000 -1.032) 1.475 4.978 ( -0.036 -0.000 -4.903) 4.903 7.054 ( 0.780 0.000 1.906) 2.060 7.262 ( -0.736 -0.000 1.073) 1.301 7.488 ( 1.770 0.000 -0.642) 1.882 7.748 ( 8.047 0.000 -1.219) 8.139 7.775 ( -0.835 -0.000 -0.206) 0.860 8.518 ( 0.478 0.000 -2.255) 2.305 9.696 ( 0.349 0.000 2.743) 2.765 10.760 ( 0.003 0.000 -4.235) 4.235 14.246 ( 0.723 0.000 2.544) 2.645 14.824 ( 0.447 0.000 -1.678) 1.736 ======================= Grid point 96 (32/125) ======================= q-point: ( 0.22 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.281 ( 12.267 -3.757 17.469) 21.674 1.447 ( 20.910 7.979 5.747) 23.107 1.887 ( 3.466 -1.595 2.683) 4.664 1.961 ( -7.856 -7.750 -1.358) 11.119 2.432 ( 1.232 1.784 -2.014) 2.959 2.493 ( -3.421 -0.919 -5.300) 6.374 2.797 ( 5.919 3.315 -0.185) 6.787 2.860 ( -2.588 -2.658 3.104) 4.837 3.112 ( 14.413 2.091 -9.600) 17.444 3.226 ( 0.330 -2.764 -4.279) 5.104 3.441 ( -7.585 0.642 1.306) 7.723 3.552 ( -1.088 1.231 0.971) 1.908 3.634 ( -3.980 2.084 -1.515) 4.741 3.670 ( 0.090 2.100 -0.556) 2.174 3.848 ( 1.687 0.395 0.426) 1.784 3.928 ( 1.835 -6.313 3.807) 7.597 4.325 ( 9.272 1.310 -1.228) 9.444 4.446 ( -0.717 7.383 -1.686) 7.607 4.573 ( -3.135 -5.762 -7.258) 9.783 4.979 ( -0.026 -0.391 -4.606) 4.622 7.066 ( 0.581 0.165 1.886) 1.980 7.250 ( -0.699 -0.224 0.993) 1.235 7.523 ( 1.926 -0.362 -0.731) 2.091 7.756 ( -1.041 0.338 -0.218) 1.116 7.861 ( 5.112 0.905 0.022) 5.191 8.533 ( 0.797 -0.889 -2.290) 2.583 9.702 ( 0.260 0.000 2.743) 2.756 10.761 ( 0.057 -0.071 -4.247) 4.248 14.264 ( 0.832 -0.847 2.126) 2.435 14.831 ( 0.353 0.116 -2.061) 2.094 ======================= Grid point 97 (33/125) ======================= q-point: ( 0.33 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.506 ( 6.949 -4.696 11.382) 14.138 1.624 ( -9.643 -2.269 1.631) 10.040 1.725 ( 12.200 10.181 3.129) 16.196 2.090 ( 1.383 -4.751 -3.637) 6.141 2.383 ( -3.007 2.926 -3.833) 5.683 2.484 ( -0.023 0.618 -1.752) 1.858 2.809 ( 0.841 -6.059 3.629) 7.113 2.962 ( 7.129 -0.525 -0.461) 7.164 3.213 ( -6.652 0.397 -2.257) 7.036 3.273 ( -5.120 -2.075 -0.443) 5.542 3.350 ( 9.780 1.793 -6.907) 12.107 3.534 ( -3.570 0.399 -3.833) 5.253 3.553 ( 0.983 1.221 -1.210) 1.980 3.632 ( -0.380 4.994 0.728) 5.061 3.891 ( 1.894 -0.846 0.670) 2.180 4.007 ( 0.782 -5.690 5.503) 7.954 4.374 ( -1.285 3.788 -1.229) 4.184 4.427 ( 0.185 1.609 -4.241) 4.540 4.562 ( 1.277 -1.302 -3.201) 3.684 4.985 ( 0.242 -0.619 -4.239) 4.290 7.071 ( 0.072 0.129 1.816) 1.822 7.243 ( -0.177 -0.141 0.829) 0.859 7.556 ( 1.282 -0.399 -1.002) 1.676 7.735 ( -0.871 0.328 -0.060) 0.933 7.911 ( 1.457 1.018 1.571) 2.372 8.555 ( 0.675 -1.024 -2.589) 2.865 9.705 ( 0.076 0.002 2.772) 2.773 10.763 ( 0.106 -0.047 -4.240) 4.242 14.285 ( 0.892 -0.484 1.776) 2.046 14.834 ( 0.006 0.075 -2.377) 2.378 ======================= Grid point 98 (34/125) ======================= q-point: (-0.56 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.367 ( -15.497 -5.517 0.724) 16.465 1.666 ( 2.658 -0.722 12.262) 12.568 1.855 ( 7.947 9.054 2.828) 12.374 2.142 ( 4.726 0.226 -6.375) 7.939 2.325 ( -0.165 0.378 -2.439) 2.474 2.473 ( -0.327 1.328 -2.520) 2.867 2.884 ( -0.735 -5.368 1.013) 5.512 3.008 ( -11.228 1.277 1.171) 11.361 3.085 ( 2.479 -3.594 0.387) 4.383 3.234 ( -3.621 -6.036 -4.864) 8.556 3.398 ( -0.981 3.416 -5.011) 6.143 3.523 ( 1.584 0.314 -2.920) 3.337 3.572 ( -1.600 5.394 1.732) 5.887 3.624 ( 7.970 3.142 -1.665) 8.728 3.912 ( -0.269 -0.647 0.132) 0.713 4.044 ( -0.798 -4.372 5.170) 6.818 4.318 ( -2.845 1.166 -0.230) 3.083 4.360 ( -5.461 -0.848 -2.731) 6.164 4.620 ( 4.150 1.748 -4.851) 6.619 4.995 ( 0.319 -0.257 -4.041) 4.062 7.067 ( -0.526 -0.080 1.735) 1.815 7.248 ( 0.811 0.132 0.646) 1.045 7.568 ( -0.234 0.124 -1.309) 1.336 7.726 ( 0.035 -0.101 0.185) 0.213 7.897 ( -2.334 0.439 2.506) 3.453 8.569 ( 0.081 -0.486 -2.983) 3.023 9.704 ( -0.110 -0.014 2.812) 2.814 10.765 ( 0.133 0.062 -4.219) 4.222 14.303 ( 1.069 0.394 1.463) 1.855 14.830 ( -0.394 -0.102 -2.546) 2.578 ======================= Grid point 99 (35/125) ======================= q-point: (-0.44 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.144 ( -14.616 -3.612 1.556) 15.136 1.598 ( -5.267 10.441 15.665) 19.549 1.892 ( -0.124 -2.740 -0.833) 2.867 2.252 ( 9.326 5.352 -5.671) 12.156 2.383 ( 4.130 -0.976 -0.394) 4.262 2.455 ( -0.375 -0.435 -3.170) 3.222 2.728 ( -14.979 -2.565 0.098) 15.197 2.956 ( 0.291 -0.098 -0.863) 0.916 2.983 ( -12.051 -0.920 -2.202) 12.285 3.311 ( 2.409 -7.701 -0.473) 8.083 3.373 ( 1.442 2.754 -5.545) 6.357 3.490 ( -1.801 2.672 3.407) 4.690 3.550 ( 0.866 0.595 -2.701) 2.898 3.722 ( 5.172 3.041 1.174) 6.113 3.903 ( 0.142 0.890 -2.093) 2.279 4.062 ( 0.293 -1.237 4.000) 4.197 4.248 ( -7.206 -1.822 -2.410) 7.814 4.267 ( -4.307 -0.943 2.326) 4.985 4.672 ( 2.863 0.391 -7.952) 8.460 5.000 ( 0.468 0.493 -4.187) 4.242 7.055 ( -0.959 -0.377 1.661) 1.954 7.267 ( 1.567 0.664 0.506) 1.775 7.548 ( -1.459 0.790 -1.311) 2.115 7.737 ( 0.626 -0.551 0.232) 0.865 7.828 ( -5.117 -0.224 3.013) 5.942 8.564 ( -0.724 0.147 -3.402) 3.482 9.701 ( -0.252 -0.028 2.843) 2.854 10.766 ( 0.127 0.203 -4.193) 4.200 14.316 ( 1.341 1.575 0.984) 2.291 14.823 ( -0.658 -0.329 -2.514) 2.619 ======================= Grid point 100 (36/125) ======================= q-point: (-0.33 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.897 ( -14.494 1.669 3.799) 15.076 1.361 ( -9.724 14.369 15.259) 23.105 1.805 ( -11.968 4.237 6.636) 14.326 2.362 ( 4.048 1.194 -4.570) 6.221 2.406 ( 4.460 5.145 -1.244) 6.922 2.486 ( -8.043 -5.747 -2.319) 10.153 2.531 ( -1.374 -2.644 -0.308) 2.995 2.785 ( -10.516 -5.344 -4.474) 12.616 2.992 ( 4.722 2.446 -0.516) 5.343 3.331 ( -2.993 3.095 -4.524) 6.246 3.394 ( 0.093 -5.461 -0.495) 5.484 3.498 ( 0.944 -4.195 3.054) 5.274 3.554 ( 0.742 1.082 -2.155) 2.523 3.742 ( -0.117 2.926 3.820) 4.813 3.930 ( 4.011 1.314 -3.017) 5.188 4.039 ( -4.348 4.709 -0.231) 6.413 4.137 ( -3.263 -2.909 3.448) 5.568 4.232 ( -1.986 -3.355 0.427) 3.922 4.708 ( 0.577 -0.835 -11.828) 11.871 5.003 ( 0.485 1.118 -4.579) 4.738 7.041 ( -1.019 -0.638 1.607) 2.007 7.287 ( 1.543 1.345 0.462) 2.099 7.511 ( -1.624 1.100 -1.156) 2.276 7.712 ( -5.815 -0.138 2.692) 6.409 7.768 ( -0.031 -0.854 0.770) 1.151 8.543 ( -1.297 0.438 -3.532) 3.788 9.697 ( -0.296 -0.009 2.840) 2.856 10.766 ( 0.092 0.308 -4.173) 4.186 14.324 ( 1.567 2.983 -0.013) 3.369 14.814 ( -0.658 -0.512 -2.243) 2.393 ======================= Grid point 101 (37/125) ======================= q-point: (-0.22 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.629 ( -10.437 6.897 10.332) 16.225 0.999 ( -18.395 15.644 10.541) 26.349 1.464 ( -11.378 19.211 25.026) 33.538 2.330 ( -8.465 -7.567 -1.577) 11.463 2.355 ( -1.466 -0.312 -3.242) 3.572 2.525 ( -0.320 -2.472 -3.807) 4.551 2.621 ( 7.210 -2.839 -1.698) 7.932 2.716 ( 0.983 -2.279 -1.085) 2.709 3.066 ( 1.280 0.239 -7.802) 7.910 3.240 ( -0.360 4.462 1.292) 4.660 3.414 ( -1.968 -2.714 2.093) 3.952 3.532 ( -1.423 -1.730 -3.107) 3.831 3.591 ( 1.293 -5.507 2.125) 6.043 3.660 ( -4.528 3.728 4.149) 7.185 3.915 ( -2.320 4.399 -3.433) 6.043 4.006 ( 2.484 -3.386 -0.884) 4.292 4.131 ( -0.400 0.106 5.280) 5.296 4.257 ( 2.121 -0.424 -0.987) 2.378 4.691 ( -2.391 1.427 -15.896) 16.138 4.997 ( 0.084 1.395 -4.905) 5.100 7.032 ( -0.642 -0.742 1.616) 1.890 7.296 ( 0.860 1.754 0.537) 2.025 7.478 ( -1.044 1.079 -1.004) 1.806 7.600 ( -5.806 0.770 4.057) 7.125 7.782 ( 0.448 -0.575 0.146) 0.743 8.518 ( -1.032 0.169 -3.007) 3.184 9.692 ( -0.200 0.045 2.784) 2.791 10.765 ( 0.046 0.328 -4.170) 4.183 14.319 ( 1.251 4.550 -1.646) 4.997 14.809 ( -0.363 -0.611 -1.788) 1.924 ======================= Grid point 102 (38/125) ======================= q-point: (-0.11 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.505 ( -0.000 4.006 20.979) 21.358 0.585 ( -0.000 17.421 14.245) 22.504 1.187 ( -0.000 22.934 36.689) 43.267 2.317 ( 0.000 -7.128 -1.983) 7.398 2.343 ( 0.000 -0.822 -2.386) 2.523 2.508 ( 0.000 -1.642 -0.864) 1.856 2.715 ( 0.000 -5.951 -4.092) 7.222 2.841 ( 0.000 -1.369 3.393) 3.659 2.963 ( -0.000 5.093 -12.892) 13.861 3.324 ( 0.000 -2.898 4.884) 5.679 3.359 ( -0.000 3.291 -0.190) 3.297 3.457 ( -0.000 2.855 3.712) 4.683 3.597 ( 0.000 -0.952 1.417) 1.707 3.689 ( 0.000 -5.655 -2.240) 6.082 3.887 ( 0.000 -0.056 -3.295) 3.295 4.049 ( 0.000 -3.548 -1.078) 3.708 4.133 ( 0.000 -1.274 6.636) 6.757 4.257 ( -0.000 5.024 -2.045) 5.424 4.627 ( -0.000 6.401 -14.107) 15.491 4.987 ( -0.000 1.068 -5.013) 5.126 7.032 ( 0.000 -0.619 1.715) 1.823 7.290 ( -0.000 1.465 0.762) 1.651 7.460 ( -0.000 0.807 -0.819) 1.149 7.528 ( -0.000 1.609 5.881) 6.097 7.789 ( 0.000 -0.213 -0.064) 0.223 8.509 ( 0.000 -0.154 -2.554) 2.558 9.689 ( -0.000 0.097 2.731) 2.733 10.763 ( -0.000 0.252 -4.192) 4.199 14.289 ( -0.000 5.438 -1.505) 5.642 14.811 ( 0.000 -0.559 -1.453) 1.557 ======================= Grid point 105 (39/125) ======================= q-point: ( 0.22 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.469 ( 10.680 0.000 11.295) 15.545 1.589 ( -16.567 -0.000 -0.128) 16.568 1.861 ( 18.031 0.000 0.397) 18.036 2.013 ( 1.629 0.000 1.033) 1.929 2.419 ( -3.595 -0.000 -5.383) 6.473 2.478 ( 1.808 0.000 0.119) 1.812 2.760 ( -2.167 -0.000 3.225) 3.885 2.954 ( 6.620 0.000 -0.923) 6.684 3.201 ( -2.307 -0.000 -3.153) 3.906 3.260 ( -12.668 -0.000 1.822) 12.799 3.375 ( 12.951 0.000 -8.636) 15.567 3.539 ( -5.370 -0.000 -4.422) 6.956 3.562 ( 2.440 0.000 -0.234) 2.451 3.683 ( -0.410 -0.000 0.071) 0.416 3.901 ( 2.906 0.000 1.327) 3.195 3.930 ( 0.609 0.000 6.059) 6.090 4.418 ( -4.639 -0.000 -2.642) 5.339 4.431 ( -1.026 -0.000 -5.426) 5.522 4.551 ( 5.288 0.000 -1.014) 5.384 4.979 ( 0.264 0.000 -4.344) 4.352 7.072 ( -0.012 -0.000 1.795) 1.795 7.242 ( -0.069 -0.000 0.922) 0.925 7.553 ( 1.443 0.000 -0.899) 1.700 7.738 ( -1.008 -0.000 -0.136) 1.018 7.921 ( 1.191 0.000 1.027) 1.573 8.545 ( 0.909 0.000 -2.210) 2.389 9.705 ( 0.071 0.000 2.764) 2.764 10.763 ( 0.151 0.000 -4.244) 4.247 14.281 ( 1.311 0.000 1.882) 2.294 14.834 ( -0.066 -0.000 -2.344) 2.345 ======================= Grid point 106 (40/125) ======================= q-point: ( 0.33 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.320 ( -13.293 -0.834 -0.770) 13.342 1.631 ( 5.768 -2.094 6.705) 9.089 1.970 ( -1.563 3.860 3.616) 5.515 2.150 ( 12.296 0.611 -3.657) 12.843 2.346 ( -2.928 1.471 -3.576) 4.851 2.499 ( 0.946 1.376 0.514) 1.747 2.791 ( 2.076 -4.406 0.755) 4.929 3.011 ( -14.400 -0.151 1.116) 14.444 3.045 ( 1.704 -1.263 0.294) 2.141 3.147 ( -3.995 -3.444 -4.491) 6.927 3.461 ( -1.124 3.204 -4.572) 5.695 3.518 ( 2.616 -0.775 -4.482) 5.247 3.653 ( -1.689 3.262 2.442) 4.412 3.675 ( 9.997 2.369 -2.461) 10.565 3.896 ( -2.775 -0.739 3.803) 4.765 3.968 ( 1.220 -3.714 2.876) 4.853 4.334 ( -4.389 0.544 -3.091) 5.396 4.359 ( -5.406 0.263 -1.437) 5.600 4.642 ( 3.734 0.736 -3.666) 5.284 4.989 ( 0.710 -0.258 -4.094) 4.164 7.066 ( -0.683 -0.019 1.637) 1.774 7.250 ( 1.057 0.047 0.692) 1.264 7.568 ( 0.181 -0.015 -1.280) 1.293 7.725 ( -0.307 0.006 0.158) 0.345 7.905 ( -2.618 0.406 2.232) 3.465 8.559 ( 0.368 -0.426 -2.635) 2.694 9.704 ( -0.125 -0.007 2.825) 2.828 10.766 ( 0.216 0.024 -4.211) 4.217 14.307 ( 1.672 0.126 1.436) 2.207 14.829 ( -0.528 -0.040 -2.600) 2.653 ======================= Grid point 107 (41/125) ======================= q-point: (-0.56 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.141 ( -6.797 2.436 -1.604) 7.397 1.695 ( 0.493 -0.185 8.974) 8.990 1.870 ( -6.688 1.794 1.938) 7.191 2.306 ( 5.665 1.908 -5.696) 8.257 2.353 ( 4.510 -1.940 -1.419) 5.111 2.497 ( 1.672 3.887 -0.055) 4.232 2.682 ( -16.607 -2.469 0.400) 16.794 2.916 ( -3.225 -1.787 -3.148) 4.848 2.977 ( -4.291 -2.446 -3.050) 5.805 3.197 ( 2.399 -5.320 0.946) 5.912 3.428 ( 1.048 3.841 -1.699) 4.329 3.547 ( -0.971 1.990 0.171) 2.221 3.567 ( -2.144 2.516 -0.782) 3.397 3.774 ( 2.406 3.152 2.011) 4.446 3.896 ( 2.934 -1.712 -2.465) 4.197 4.014 ( 1.077 -3.383 2.472) 4.326 4.238 ( -6.301 0.744 -2.491) 6.816 4.271 ( -4.157 0.210 1.277) 4.354 4.668 ( -0.098 -0.568 -6.062) 6.090 5.005 ( 0.957 0.137 -4.028) 4.142 7.050 ( -1.155 -0.212 1.465) 1.878 7.277 ( 2.081 0.444 0.350) 2.156 7.558 ( -1.126 0.417 -1.553) 1.963 7.729 ( 0.521 -0.319 0.412) 0.736 7.831 ( -5.135 0.440 3.241) 6.088 8.561 ( -0.673 -0.420 -3.103) 3.203 9.701 ( -0.259 -0.025 2.898) 2.910 10.769 ( 0.223 0.131 -4.166) 4.174 14.336 ( 2.031 0.837 0.800) 2.338 14.818 ( -0.814 -0.214 -2.756) 2.881 ======================= Grid point 108 (42/125) ======================= q-point: (-0.44 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.011 ( -2.635 11.077 -2.615) 11.682 1.593 ( -7.081 13.036 13.065) 19.768 1.783 ( -4.963 -5.940 1.913) 7.973 2.351 ( -0.973 -1.096 -5.265) 5.465 2.395 ( -12.055 -4.047 -1.311) 12.783 2.465 ( 0.033 -3.243 -0.272) 3.254 2.514 ( 2.244 1.674 -0.504) 2.844 2.750 ( -9.010 2.020 -1.428) 9.343 3.024 ( 4.372 0.854 -3.867) 5.899 3.250 ( -0.808 -4.922 2.299) 5.492 3.438 ( -3.977 -2.511 5.613) 7.323 3.455 ( 1.776 5.001 -5.818) 7.875 3.574 ( 1.060 1.189 -2.559) 3.014 3.776 ( 0.824 1.357 3.676) 4.005 3.937 ( -0.705 -0.398 -4.738) 4.807 4.089 ( 1.713 -2.560 2.692) 4.091 4.107 ( -3.071 3.719 -0.615) 4.862 4.211 ( -2.102 -0.333 0.614) 2.215 4.664 ( -2.341 -3.799 -8.539) 9.635 5.019 ( 0.914 0.766 -4.237) 4.402 7.032 ( -1.201 -0.503 1.315) 1.851 7.309 ( 2.201 1.210 0.033) 2.512 7.528 ( -1.467 0.884 -1.560) 2.317 7.720 ( -4.703 0.945 3.298) 5.821 7.753 ( -0.330 -0.877 1.303) 1.605 8.543 ( -1.554 -0.309 -3.262) 3.626 9.696 ( -0.288 -0.033 2.942) 2.956 10.771 ( 0.170 0.268 -4.129) 4.141 14.363 ( 2.197 1.807 -0.302) 2.860 14.806 ( -0.795 -0.436 -2.723) 2.869 ======================= Grid point 109 (43/125) ======================= q-point: (-0.33 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.866 ( 1.219 19.472 -1.851) 19.598 1.274 ( -14.763 17.041 6.674) 23.513 1.698 ( -4.338 8.217 17.051) 19.419 2.207 ( -9.962 -6.842 -1.167) 12.142 2.341 ( -2.050 -1.896 -5.222) 5.922 2.481 ( -3.247 -2.539 -1.343) 4.335 2.557 ( 1.376 -4.803 1.096) 5.115 2.682 ( 2.711 -1.125 2.394) 3.788 3.093 ( 3.590 2.712 -9.513) 10.524 3.259 ( -1.428 -2.135 1.746) 3.106 3.392 ( 0.233 -2.054 1.337) 2.461 3.475 ( 0.605 -0.187 0.339) 0.718 3.577 ( -0.227 1.425 -1.843) 2.340 3.716 ( -6.614 3.097 2.555) 7.737 3.933 ( 0.378 -3.354 -0.810) 3.471 3.999 ( -1.621 3.859 -2.809) 5.041 4.136 ( -0.926 0.367 4.098) 4.218 4.271 ( 7.840 0.890 -1.845) 8.103 4.644 ( -4.447 -6.020 -12.135) 14.258 5.021 ( 0.360 1.418 -4.584) 4.812 7.019 ( -0.750 -0.763 1.258) 1.652 7.328 ( 1.328 1.993 -0.120) 2.398 7.497 ( -0.988 1.172 -1.449) 2.110 7.622 ( -4.224 1.764 4.872) 6.685 7.768 ( 0.458 -0.984 0.590) 1.236 8.517 ( -1.437 -0.262 -2.862) 3.213 9.692 ( -0.186 -0.018 2.917) 2.923 10.771 ( 0.084 0.371 -4.115) 4.132 14.380 ( 1.698 2.812 -2.155) 3.928 14.799 ( -0.470 -0.625 -2.438) 2.560 ======================= Grid point 110 (44/125) ======================= q-point: (-0.22 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.751 ( -0.000 22.289 -0.790) 22.303 0.902 ( -0.000 20.215 8.577) 21.959 1.537 ( -0.000 18.363 27.723) 33.254 2.179 ( 0.000 -8.436 -1.187) 8.519 2.334 ( 0.000 -1.331 -4.095) 4.305 2.463 ( 0.000 -3.226 0.194) 3.232 2.615 ( 0.000 -5.726 -0.346) 5.736 2.778 ( 0.000 -6.192 3.168) 6.955 3.057 ( -0.000 6.191 -12.732) 14.157 3.282 ( 0.000 -2.166 1.032) 2.399 3.445 ( -0.000 6.978 -1.014) 7.051 3.492 ( 0.000 -6.604 4.797) 8.162 3.501 ( 0.000 -0.981 -1.476) 1.772 3.641 ( -0.000 0.116 3.601) 3.603 3.934 ( -0.000 4.195 -4.510) 6.159 3.993 ( 0.000 -3.317 -0.770) 3.405 4.123 ( 0.000 -0.174 5.656) 5.658 4.339 ( -0.000 4.679 -2.223) 5.180 4.637 ( 0.000 -5.037 -16.231) 16.995 5.011 ( -0.000 1.682 -4.804) 5.090 7.019 ( 0.000 -0.865 1.371) 1.621 7.322 ( -0.000 2.278 0.061) 2.279 7.478 ( -0.000 1.236 -1.238) 1.749 7.562 ( -0.000 2.452 5.659) 6.168 7.780 ( 0.000 -0.848 0.376) 0.928 8.506 ( 0.000 -0.297 -2.444) 2.462 9.690 ( -0.000 0.017 2.834) 2.834 10.768 ( -0.000 0.393 -4.130) 4.148 14.369 ( -0.000 3.945 -3.637) 5.366 14.800 ( 0.000 -0.720 -2.024) 2.149 ======================= Grid point 115 (45/125) ======================= q-point: (-0.67 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.173 ( -2.478 -0.000 -2.196) 3.311 1.669 ( -0.532 -0.000 1.533) 1.623 1.900 ( -6.031 -0.000 7.204) 9.396 2.326 ( 5.096 0.000 -6.017) 7.885 2.332 ( 1.458 0.000 -1.713) 2.250 2.535 ( 1.649 0.000 1.614) 2.307 2.661 ( -17.024 -0.000 0.644) 17.036 2.907 ( 5.237 0.000 -2.436) 5.776 2.941 ( -9.246 -0.000 -5.333) 10.674 3.152 ( 3.346 0.000 1.681) 3.745 3.467 ( -0.020 -0.000 -1.088) 1.088 3.555 ( 2.027 0.000 -3.040) 3.654 3.601 ( -6.003 -0.000 3.089) 6.751 3.809 ( -3.459 -0.000 4.376) 5.578 3.868 ( 9.317 0.000 -4.032) 10.152 3.982 ( 0.834 0.000 0.628) 1.044 4.260 ( -4.189 -0.000 -4.218) 5.945 4.261 ( -5.565 -0.000 2.365) 6.047 4.663 ( -1.510 -0.000 -4.970) 5.195 5.006 ( 1.194 0.000 -3.974) 4.149 7.048 ( -1.232 -0.000 1.376) 1.847 7.280 ( 2.291 0.000 0.301) 2.310 7.561 ( -0.972 -0.000 -1.625) 1.893 7.727 ( 0.428 0.000 0.462) 0.630 7.836 ( -5.128 -0.000 3.181) 6.034 8.556 ( -0.615 -0.000 -2.896) 2.960 9.701 ( -0.264 -0.000 2.920) 2.932 10.770 ( 0.260 0.000 -4.156) 4.164 14.343 ( 2.252 0.000 0.774) 2.381 14.816 ( -0.874 -0.000 -2.851) 2.982 ======================= Grid point 117 (46/125) ======================= q-point: (-0.56 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.198 ( 7.055 9.220 -4.844) 12.580 1.652 ( -2.906 -6.812 1.820) 7.626 1.760 ( -7.533 5.399 9.026) 12.937 2.339 ( -7.598 -0.093 -3.897) 8.540 2.351 ( -9.779 -1.436 -2.852) 10.287 2.404 ( 2.095 -2.663 1.145) 3.577 2.521 ( -3.483 -0.208 0.452) 3.518 2.787 ( -7.414 0.798 -5.065) 9.014 3.032 ( 7.649 0.733 -5.415) 9.400 3.212 ( 2.085 -0.800 5.878) 6.288 3.407 ( -6.709 -0.792 8.077) 10.530 3.522 ( 0.183 2.463 -6.352) 6.815 3.587 ( 1.612 0.334 -2.381) 2.895 3.792 ( 1.328 0.587 3.051) 3.379 3.923 ( -4.039 -0.868 -5.621) 6.976 4.059 ( 7.398 -1.000 1.292) 7.576 4.161 ( -3.584 2.829 0.599) 4.605 4.199 ( -3.490 -1.347 -0.934) 3.856 4.611 ( -4.542 -1.954 -5.452) 7.360 5.027 ( 1.197 0.249 -3.989) 4.172 7.026 ( -1.316 -0.184 1.108) 1.730 7.324 ( 2.611 0.482 -0.215) 2.664 7.538 ( -1.338 0.328 -1.806) 2.272 7.734 ( -2.335 0.596 2.302) 3.333 7.742 ( -2.358 -0.400 2.482) 3.447 8.538 ( -1.546 -0.250 -2.904) 3.300 9.696 ( -0.288 -0.017 3.009) 3.023 10.774 ( 0.220 0.105 -4.102) 4.110 14.382 ( 2.376 0.578 -0.181) 2.452 14.801 ( -0.873 -0.170 -3.041) 3.169 ======================= Grid point 118 (47/125) ======================= q-point: (-0.44 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.198 ( 6.717 19.994 -5.168) 21.716 1.515 ( -11.574 10.771 3.210) 16.133 1.722 ( 2.585 -4.017 10.213) 11.275 2.119 ( -10.495 -3.725 -1.119) 11.193 2.291 ( -4.701 -3.654 -6.479) 8.799 2.453 ( -3.476 -0.905 0.672) 3.654 2.485 ( 2.458 -3.308 2.650) 4.899 2.667 ( -5.672 -1.512 1.460) 6.049 3.149 ( 7.077 3.866 -8.493) 11.712 3.223 ( -0.509 -1.611 6.353) 6.574 3.344 ( -2.000 -2.028 3.476) 4.494 3.519 ( 1.500 2.987 -4.266) 5.419 3.604 ( 1.110 1.554 -2.021) 2.780 3.764 ( -7.193 2.868 -0.644) 7.771 3.875 ( 1.513 -3.317 -0.472) 3.676 4.066 ( -2.225 4.165 -2.345) 5.272 4.141 ( -1.417 0.212 2.978) 3.304 4.254 ( 8.566 -3.514 -2.623) 9.623 4.544 ( -6.387 -4.741 -6.045) 9.991 5.040 ( 0.670 0.809 -4.187) 4.316 7.009 ( -0.839 -0.458 0.936) 1.338 7.356 ( 1.684 1.274 -0.599) 2.195 7.513 ( -0.907 0.738 -1.824) 2.166 7.650 ( -3.506 1.407 4.889) 6.179 7.754 ( 0.446 -0.728 0.803) 1.172 8.512 ( -1.442 -0.324 -2.571) 2.965 9.692 ( -0.185 -0.030 3.043) 3.049 10.776 ( 0.118 0.240 -4.073) 4.082 14.412 ( 1.675 1.210 -1.449) 2.524 14.790 ( -0.531 -0.384 -3.036) 3.106 ======================= Grid point 119 (48/125) ======================= q-point: (-0.33 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.138 ( -0.000 23.655 -7.465) 24.805 1.213 ( -0.000 17.229 5.874) 18.203 1.741 ( -0.000 5.825 16.453) 17.454 2.061 ( 0.000 -5.732 -1.305) 5.878 2.283 ( 0.000 -4.961 -5.400) 7.332 2.426 ( 0.000 -0.980 0.905) 1.334 2.536 ( 0.000 -3.843 2.568) 4.623 2.660 ( 0.000 -7.478 3.712) 8.348 3.164 ( -0.000 6.929 -9.525) 11.778 3.246 ( 0.000 -2.983 0.127) 2.986 3.362 ( 0.000 -4.847 4.824) 6.838 3.530 ( -0.000 1.573 -2.983) 3.372 3.568 ( -0.000 7.529 -2.156) 7.832 3.648 ( -0.000 0.375 2.193) 2.225 3.938 ( 0.000 -3.451 -0.286) 3.463 4.003 ( -0.000 4.134 -3.555) 5.452 4.124 ( -0.000 0.292 3.877) 3.887 4.403 ( -0.000 3.067 -2.353) 3.866 4.493 ( 0.000 -11.416 -10.108) 15.248 5.036 ( -0.000 1.352 -4.411) 4.613 7.006 ( 0.000 -0.690 0.982) 1.200 7.358 ( -0.000 1.935 -0.600) 2.026 7.497 ( -0.000 1.062 -1.696) 2.002 7.602 ( -0.000 2.189 5.372) 5.801 7.765 ( 0.000 -0.947 0.752) 1.209 8.500 ( 0.000 -0.330 -2.305) 2.329 9.690 ( 0.000 -0.032 3.000) 3.000 10.774 ( -0.000 0.344 -4.077) 4.091 14.415 ( -0.000 1.886 -2.597) 3.210 14.790 ( 0.000 -0.563 -2.777) 2.834 ======================= Grid point 126 (49/125) ======================= q-point: (-0.56 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.454 ( 12.905 0.000 -9.278) 15.894 1.522 ( -5.813 -0.000 3.115) 6.595 1.686 ( -3.725 -0.000 10.584) 11.221 2.089 ( -10.568 -0.000 -1.322) 10.650 2.254 ( -6.472 -0.000 -6.400) 9.102 2.447 ( -2.959 -0.000 1.014) 3.128 2.458 ( 2.961 0.000 3.064) 4.261 2.647 ( -8.604 -0.000 -0.670) 8.630 3.188 ( 8.187 0.000 -8.714) 11.957 3.209 ( -2.812 -0.000 12.279) 12.597 3.332 ( 0.462 0.000 0.839) 0.957 3.545 ( 0.642 0.000 -5.131) 5.171 3.618 ( 1.648 0.000 -1.535) 2.252 3.797 ( -8.344 -0.000 -4.226) 9.353 3.840 ( 3.128 0.000 1.400) 3.427 4.125 ( -3.191 -0.000 -5.648) 6.487 4.139 ( -1.140 -0.000 3.618) 3.793 4.193 ( 7.154 0.000 0.053) 7.154 4.508 ( -5.585 -0.000 -3.588) 6.639 5.047 ( 0.805 0.000 -4.030) 4.110 7.005 ( -0.874 -0.000 0.808) 1.190 7.367 ( 1.810 0.000 -0.762) 1.964 7.519 ( -0.870 -0.000 -1.967) 2.151 7.662 ( -3.333 -0.000 4.826) 5.865 7.747 ( 0.442 0.000 0.845) 0.954 8.509 ( -1.388 -0.000 -2.444) 2.811 9.691 ( -0.186 -0.000 3.091) 3.097 10.778 ( 0.132 0.000 -4.058) 4.060 14.422 ( 1.633 0.000 -1.098) 1.968 14.787 ( -0.550 -0.000 -3.275) 3.321 ======================= Grid point 128 (50/125) ======================= q-point: (-0.44 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.429 ( -0.000 7.782 4.960) 9.228 1.486 ( -0.000 18.072 -7.157) 19.438 1.720 ( 0.000 -7.903 6.390) 10.163 2.000 ( 0.000 -1.693 -1.649) 2.363 2.200 ( 0.000 -3.827 -5.681) 6.850 2.421 ( 0.000 -0.045 0.631) 0.633 2.492 ( 0.000 -1.512 3.646) 3.948 2.565 ( 0.000 -3.321 4.238) 5.384 3.188 ( 0.000 -2.362 10.612) 10.871 3.262 ( -0.000 3.309 -11.102) 11.585 3.341 ( -0.000 0.879 -0.206) 0.903 3.548 ( -0.000 0.573 -4.193) 4.232 3.650 ( 0.000 -0.062 0.556) 0.560 3.670 ( -0.000 4.147 -3.580) 5.479 3.885 ( 0.000 -2.494 0.721) 2.596 4.072 ( -0.000 4.047 -4.749) 6.239 4.129 ( -0.000 0.150 2.546) 2.550 4.313 ( 0.000 -8.588 -2.652) 8.988 4.437 ( -0.000 1.051 -2.418) 2.636 5.052 ( -0.000 0.500 -4.123) 4.153 6.998 ( 0.000 -0.257 0.729) 0.773 7.380 ( -0.000 0.743 -0.946) 1.203 7.510 ( -0.000 0.411 -1.977) 2.019 7.628 ( -0.000 0.880 5.152) 5.227 7.753 ( 0.000 -0.403 0.896) 0.982 8.496 ( 0.000 -0.151 -2.204) 2.210 9.690 ( 0.000 -0.019 3.104) 3.104 10.778 ( -0.000 0.135 -4.047) 4.049 14.434 ( -0.000 0.542 -1.647) 1.734 14.783 ( 0.000 -0.212 -3.282) 3.288 ======================= Grid point 170 (51/125) ======================= q-point: ( 0.00 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.821 ( 0.000 0.000 19.692) 19.692 1.156 ( 0.000 0.000 29.996) 29.996 1.787 ( 0.000 0.000 40.565) 40.565 2.246 ( 0.000 0.000 -6.413) 6.413 2.364 ( 0.000 0.000 -1.953) 1.953 2.474 ( 0.000 0.000 -2.650) 2.650 2.630 ( 0.000 0.000 -6.024) 6.024 2.704 ( 0.000 0.000 -9.336) 9.336 2.952 ( 0.000 0.000 6.553) 6.553 3.338 ( 0.000 0.000 0.252) 0.252 3.390 ( 0.000 0.000 -3.265) 3.265 3.518 ( 0.000 0.000 -0.894) 0.894 3.620 ( 0.000 0.000 3.034) 3.034 3.662 ( 0.000 0.000 1.480) 1.480 3.775 ( 0.000 0.000 -7.900) 7.900 4.058 ( 0.000 0.000 -1.798) 1.798 4.149 ( 0.000 0.000 -3.271) 3.271 4.229 ( 0.000 0.000 3.454) 3.454 4.485 ( 0.000 0.000 -4.407) 4.407 4.827 ( 0.000 0.000 -9.518) 9.518 7.090 ( 0.000 0.000 3.336) 3.336 7.318 ( 0.000 0.000 3.199) 3.199 7.431 ( 0.000 0.000 -1.606) 1.606 7.676 ( 0.000 0.000 9.610) 9.610 7.781 ( 0.000 0.000 -0.935) 0.935 8.440 ( 0.000 0.000 -4.221) 4.221 9.769 ( 0.000 0.000 5.236) 5.236 10.639 ( 0.000 0.000 -7.659) 7.659 14.313 ( 0.000 0.000 4.989) 4.989 14.780 ( 0.000 0.000 -2.318) 2.318 ======================= Grid point 171 (52/125) ======================= q-point: ( 0.11 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.051 ( 19.047 -2.996 13.953) 23.801 1.193 ( 8.320 7.184 26.600) 28.782 1.860 ( 3.937 -8.554 36.279) 37.482 2.271 ( 2.772 0.279 -5.710) 6.353 2.381 ( 1.527 2.284 -2.422) 3.663 2.503 ( 1.394 3.561 -2.822) 4.753 2.583 ( -5.594 -0.177 -3.192) 6.443 2.611 ( -2.968 -3.178 -5.493) 7.006 3.019 ( 4.386 1.726 0.421) 4.732 3.191 ( -8.339 -2.157 -0.050) 8.614 3.478 ( 2.605 2.320 -4.927) 6.037 3.558 ( 1.841 -2.246 -2.810) 4.041 3.620 ( 3.088 8.059 3.006) 9.139 3.706 ( 2.635 -1.240 3.791) 4.780 3.766 ( 0.883 -5.134 -3.809) 6.453 4.002 ( -4.958 1.314 -2.106) 5.544 4.187 ( 1.727 -1.053 -4.478) 4.914 4.239 ( 2.448 1.143 2.178) 3.471 4.492 ( 0.289 -0.702 -4.534) 4.597 4.832 ( 0.214 -0.766 -9.369) 9.403 7.094 ( 0.603 0.485 3.308) 3.397 7.315 ( -0.513 -0.335 3.121) 3.180 7.441 ( 1.045 -0.175 -1.688) 1.993 7.717 ( 4.139 -0.439 8.483) 9.449 7.777 ( -0.449 0.003 -0.936) 1.038 8.445 ( 0.538 -0.059 -4.041) 4.077 9.772 ( 0.216 -0.090 5.229) 5.234 10.640 ( -0.030 -0.178 -7.646) 7.648 14.318 ( 0.110 -0.871 4.644) 4.727 14.778 ( 0.070 0.461 -2.416) 2.461 ======================= Grid point 172 (53/125) ======================= q-point: ( 0.22 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.286 ( 14.278 11.670 18.989) 26.470 1.429 ( 13.890 -6.580 10.324) 18.515 2.023 ( 5.786 -5.228 22.968) 24.256 2.242 ( -13.677 -3.047 -1.734) 14.120 2.322 ( 1.902 0.850 -4.562) 5.016 2.507 ( -3.841 -1.474 0.183) 4.118 2.557 ( 10.688 4.937 -1.851) 11.918 2.707 ( 8.822 -0.930 -5.553) 10.466 3.003 ( -2.574 2.264 0.626) 3.484 3.154 ( -0.835 -5.011 -3.475) 6.154 3.470 ( -1.478 1.046 -5.286) 5.588 3.526 ( -0.325 6.109 -3.894) 7.252 3.629 ( -0.145 4.429 6.053) 7.501 3.741 ( 1.527 -3.336 0.587) 3.716 3.842 ( -5.257 -3.513 -2.618) 6.843 3.947 ( 4.495 -2.236 -0.415) 5.038 4.225 ( 3.209 0.975 0.959) 3.488 4.286 ( 4.648 3.297 -2.772) 6.337 4.498 ( -1.110 -1.859 -5.816) 6.206 4.845 ( 0.289 -1.241 -8.860) 8.951 7.102 ( 0.921 0.674 3.262) 3.456 7.305 ( -0.942 -0.330 2.902) 3.069 7.469 ( 1.692 -0.344 -1.908) 2.573 7.759 ( -0.641 0.449 -0.541) 0.952 7.817 ( 5.551 -0.592 6.164) 8.316 8.461 ( 1.010 -0.331 -3.773) 3.920 9.777 ( 0.293 -0.119 5.223) 5.233 10.641 ( -0.045 -0.272 -7.617) 7.622 14.328 ( 0.084 -1.186 3.981) 4.155 14.775 ( 0.150 0.704 -2.729) 2.822 ======================= Grid point 173 (54/125) ======================= q-point: ( 0.33 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.450 ( 15.260 12.643 12.291) 23.318 1.681 ( 8.375 -8.827 8.327) 14.745 1.982 ( -12.918 -3.289 2.954) 13.654 2.120 ( -2.012 0.643 5.855) 6.225 2.342 ( 1.053 -0.202 -2.487) 2.709 2.444 ( -4.546 1.571 0.098) 4.810 2.750 ( 12.947 0.726 -0.277) 12.971 2.897 ( 9.149 -0.157 -4.924) 10.391 2.981 ( 3.399 -1.157 1.575) 3.921 3.177 ( -0.908 -3.339 -6.036) 6.957 3.418 ( -3.566 1.990 -3.760) 5.551 3.490 ( 1.112 4.814 -1.074) 5.056 3.555 ( -4.189 1.045 2.647) 5.064 3.675 ( -8.383 -1.925 -1.096) 8.671 3.858 ( 3.002 -2.596 -1.315) 4.181 4.064 ( 4.797 -2.090 -0.133) 5.234 4.266 ( 2.843 2.390 -0.082) 3.715 4.357 ( 5.338 3.061 0.831) 6.209 4.479 ( -2.581 -2.383 -7.122) 7.941 4.861 ( 0.398 -1.177 -8.074) 8.169 7.113 ( 0.799 0.536 3.249) 3.389 7.289 ( -1.002 -0.137 2.673) 2.858 7.502 ( 1.618 -0.357 -2.239) 2.786 7.741 ( -0.927 0.376 -0.851) 1.313 7.913 ( 4.639 -0.089 5.369) 7.096 8.483 ( 1.026 -0.475 -3.658) 3.829 9.783 ( 0.222 -0.088 5.232) 5.237 10.642 ( -0.040 -0.238 -7.593) 7.596 14.338 ( 0.012 -0.927 3.474) 3.596 14.773 ( 0.161 0.620 -3.159) 3.223 ======================= Grid point 174 (55/125) ======================= q-point: ( 0.44 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.605 ( 13.419 11.327 6.924) 18.876 1.772 ( -11.985 -8.237 3.931) 15.064 1.908 ( 5.490 -8.625 4.918) 11.345 2.052 ( -2.824 5.499 5.975) 8.598 2.309 ( -4.615 1.249 0.589) 4.817 2.379 ( 0.524 1.118 -4.604) 4.766 2.938 ( 1.478 0.341 -0.751) 1.693 2.979 ( 9.506 -3.386 -0.083) 10.092 3.125 ( 1.214 1.874 -2.885) 3.648 3.196 ( 5.667 -0.996 -3.909) 6.956 3.307 ( -4.900 2.050 -0.942) 5.395 3.428 ( -6.146 1.070 -5.298) 8.185 3.512 ( -1.289 -2.169 -2.213) 3.356 3.601 ( -0.576 0.236 2.071) 2.163 3.913 ( 1.210 -1.042 -0.047) 1.597 4.139 ( 2.431 -0.213 0.895) 2.599 4.293 ( 1.857 1.390 -3.208) 3.959 4.367 ( -1.534 0.744 0.278) 1.727 4.481 ( 0.769 -0.833 -3.879) 4.041 4.876 ( 0.341 -0.539 -7.411) 7.438 7.120 ( 0.312 0.198 3.264) 3.285 7.276 ( -0.447 -0.016 2.545) 2.584 7.526 ( 0.700 -0.160 -2.562) 2.661 7.725 ( -0.444 0.169 -0.762) 0.898 7.971 ( 1.761 0.036 4.980) 5.283 8.500 ( 0.430 -0.223 -3.621) 3.654 9.786 ( 0.079 -0.031 5.242) 5.243 10.643 ( -0.016 -0.094 -7.580) 7.581 14.343 ( -0.008 -0.342 3.236) 3.254 14.771 ( 0.069 0.246 -3.464) 3.474 ======================= Grid point 180 (56/125) ======================= q-point: ( 0.11 0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.363 ( 14.798 0.000 9.855) 17.779 1.416 ( 13.092 0.000 19.546) 23.525 1.950 ( 9.875 0.000 29.862) 31.453 2.214 ( -16.034 -0.000 -1.226) 16.081 2.333 ( 3.878 0.000 -4.268) 5.767 2.492 ( -5.746 -0.000 -2.633) 6.321 2.625 ( 8.601 0.000 -1.684) 8.764 2.678 ( 10.558 0.000 -6.598) 12.450 3.040 ( -7.055 -0.000 0.575) 7.078 3.094 ( 2.657 0.000 -3.095) 4.079 3.476 ( -2.675 -0.000 -5.025) 5.693 3.584 ( 1.677 0.000 -4.709) 4.999 3.682 ( -2.798 -0.000 3.817) 4.732 3.744 ( -0.707 -0.000 4.644) 4.698 3.762 ( 2.860 0.000 -4.637) 5.448 3.928 ( -0.603 -0.000 0.651) 0.887 4.234 ( 4.396 0.000 0.576) 4.434 4.322 ( 5.107 0.000 -4.794) 7.004 4.475 ( -1.789 -0.000 -4.816) 5.138 4.835 ( 0.409 0.000 -9.020) 9.029 7.108 ( 0.784 0.000 3.347) 3.438 7.302 ( -0.777 -0.000 3.156) 3.250 7.465 ( 1.691 0.000 -1.709) 2.404 7.764 ( -0.899 -0.000 -1.011) 1.353 7.811 ( 6.125 0.000 6.392) 8.853 8.458 ( 0.894 0.000 -3.583) 3.693 9.776 ( 0.318 0.000 5.168) 5.178 10.639 ( -0.006 -0.000 -7.656) 7.656 14.318 ( 0.313 0.000 4.536) 4.547 14.781 ( 0.047 0.000 -2.610) 2.610 ======================= Grid point 181 (57/125) ======================= q-point: ( 0.22 0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.561 ( 7.567 -2.630 8.736) 11.853 1.639 ( 15.060 6.102 13.083) 20.862 1.920 ( -17.615 -2.595 0.328) 17.808 2.116 ( 5.133 -1.116 16.395) 17.216 2.372 ( -0.024 3.307 -2.722) 4.283 2.430 ( -0.687 -3.101 -1.164) 3.383 2.775 ( 9.239 2.452 -1.442) 9.667 2.865 ( 3.406 -2.967 -3.942) 5.995 2.978 ( 6.510 0.457 -1.773) 6.763 3.134 ( 0.899 -1.602 -4.498) 4.859 3.424 ( -3.459 -0.083 -3.852) 5.178 3.576 ( -2.854 3.342 -2.839) 5.232 3.585 ( -6.247 1.703 2.164) 6.827 3.657 ( -4.711 -0.283 -1.109) 4.848 3.823 ( 3.850 -1.179 -3.558) 5.373 4.013 ( 5.524 -2.834 4.812) 7.855 4.307 ( 3.373 1.909 0.024) 3.875 4.401 ( 3.678 2.315 -2.626) 5.077 4.439 ( -1.693 -2.416 -6.371) 7.021 4.846 ( 0.563 -0.576 -8.338) 8.377 7.119 ( 0.517 0.191 3.302) 3.348 7.288 ( -0.794 0.002 3.014) 3.117 7.497 ( 1.691 -0.175 -1.961) 2.595 7.746 ( -1.039 0.179 -1.000) 1.454 7.913 ( 4.975 0.020 4.941) 7.012 8.476 ( 1.003 -0.288 -3.256) 3.419 9.782 ( 0.265 -0.038 5.156) 5.162 10.640 ( 0.058 -0.095 -7.639) 7.640 14.327 ( 0.443 -0.387 3.995) 4.038 14.780 ( -0.090 0.242 -2.993) 3.005 ======================= Grid point 182 (58/125) ======================= q-point: ( 0.33 0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.641 ( -15.838 -5.796 3.220) 17.170 1.698 ( 4.687 -3.400 4.753) 7.491 1.858 ( 13.898 5.114 7.156) 16.448 2.130 ( -0.674 3.323 8.289) 8.956 2.327 ( -3.397 1.402 0.193) 3.680 2.427 ( 0.221 3.473 -3.677) 5.063 2.864 ( -0.756 -6.571 1.326) 6.746 2.953 ( 8.725 -1.002 -0.156) 8.784 3.136 ( -1.536 -0.470 -4.445) 4.726 3.195 ( 11.473 0.759 -5.633) 12.804 3.309 ( -9.856 -1.065 0.699) 9.938 3.438 ( -8.334 0.466 -4.518) 9.491 3.513 ( 1.006 1.334 -3.284) 3.684 3.643 ( 2.505 3.694 0.527) 4.494 3.898 ( 3.158 -0.536 -0.788) 3.298 4.106 ( 1.718 -3.194 4.357) 5.669 4.317 ( -0.741 1.436 -4.230) 4.528 4.357 ( -3.551 -1.146 -2.529) 4.508 4.500 ( 4.203 2.090 -2.306) 5.230 4.864 ( 0.721 -0.860 -7.582) 7.664 7.122 ( -0.054 0.066 3.229) 3.230 7.277 ( -0.323 0.117 2.776) 2.797 7.522 ( 0.887 -0.185 -2.400) 2.565 7.728 ( -0.678 0.150 -0.866) 1.110 7.973 ( 1.873 0.218 4.647) 5.015 8.494 ( 0.599 -0.397 -3.314) 3.391 9.785 ( 0.127 -0.026 5.204) 5.206 10.642 ( 0.133 -0.061 -7.602) 7.603 14.338 ( 0.533 -0.248 3.447) 3.497 14.774 ( -0.315 0.162 -3.381) 3.399 ======================= Grid point 183 (59/125) ======================= q-point: (-0.56 0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.427 ( -14.927 -9.190 5.236) 18.294 1.811 ( 3.905 -5.008 2.719) 6.908 2.030 ( 7.559 5.273 -3.211) 9.760 2.058 ( -1.730 7.707 13.933) 16.016 2.281 ( 1.882 -1.601 -1.124) 2.715 2.407 ( 0.685 3.939 -2.838) 4.903 2.891 ( -2.329 -4.617 -0.225) 5.176 3.009 ( -11.247 0.369 -1.405) 11.340 3.087 ( -2.908 -2.533 -0.443) 3.882 3.186 ( 0.593 -4.235 -0.166) 4.279 3.283 ( -0.843 1.718 -4.775) 5.144 3.407 ( 4.274 -1.267 -7.453) 8.685 3.568 ( 6.640 3.676 -2.621) 8.030 3.645 ( 1.580 4.864 3.401) 6.142 3.928 ( 0.286 0.928 0.733) 1.216 4.115 ( -3.231 -2.740 1.389) 4.459 4.264 ( -3.854 -2.311 -4.260) 6.192 4.345 ( -0.416 -1.041 0.604) 1.273 4.523 ( 1.278 3.373 -3.762) 5.212 4.879 ( 0.355 -0.206 -7.242) 7.254 7.116 ( -0.710 -0.259 3.153) 3.242 7.278 ( 0.586 0.190 2.508) 2.582 7.527 ( -0.484 0.023 -2.740) 2.782 7.723 ( 0.177 -0.101 -0.722) 0.751 7.973 ( -1.653 0.257 5.024) 5.296 8.500 ( -0.231 -0.167 -3.611) 3.622 9.786 ( -0.026 0.019 5.284) 5.284 10.645 ( 0.183 0.082 -7.556) 7.559 14.348 ( 0.609 0.266 3.051) 3.123 14.767 ( -0.514 -0.214 -3.561) 3.604 ======================= Grid point 184 (60/125) ======================= q-point: (-0.44 0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.259 ( -13.403 -9.700 9.524) 19.090 1.829 ( -7.424 6.744 1.822) 10.194 1.960 ( 2.483 -3.800 11.399) 12.269 2.146 ( 8.034 3.583 -4.218) 9.756 2.367 ( -0.104 0.027 -5.302) 5.303 2.414 ( 6.774 0.975 4.173) 8.016 2.731 ( -15.207 -1.738 0.649) 15.320 2.881 ( -9.207 -1.526 -3.097) 9.833 2.982 ( -3.760 -2.296 -0.904) 4.498 3.239 ( 2.143 4.212 -6.987) 8.436 3.337 ( 3.238 -5.836 1.784) 6.909 3.465 ( 1.294 -0.184 -4.732) 4.910 3.577 ( 0.086 4.164 4.818) 6.369 3.715 ( 8.688 2.819 -1.433) 9.246 3.895 ( -2.587 1.654 0.598) 3.128 4.067 ( -3.598 -1.134 -3.663) 5.258 4.227 ( -3.262 -3.251 0.240) 4.612 4.317 ( -4.442 -1.308 2.205) 5.129 4.515 ( 0.957 2.100 -6.382) 6.786 4.880 ( 0.187 0.957 -7.574) 7.636 7.103 ( -1.188 -0.671 3.063) 3.353 7.293 ( 1.302 0.350 2.317) 2.681 7.507 ( -1.503 0.278 -2.694) 3.098 7.735 ( 0.799 -0.362 -0.730) 1.142 7.916 ( -4.258 0.361 5.741) 7.157 8.488 ( -1.011 0.152 -3.910) 4.041 9.784 ( -0.160 0.089 5.351) 5.354 10.647 ( 0.185 0.266 -7.522) 7.529 14.354 ( 0.600 0.978 2.825) 3.049 14.761 ( -0.565 -0.722 -3.430) 3.550 ======================= Grid point 185 (61/125) ======================= q-point: (-0.33 0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.109 ( -11.734 -8.221 15.998) 21.476 1.573 ( -13.147 10.184 6.753) 17.949 2.040 ( 0.606 -3.398 13.523) 13.957 2.254 ( 3.199 -1.453 -5.691) 6.688 2.358 ( 3.808 4.453 -3.789) 6.978 2.450 ( -9.937 -5.495 -1.144) 11.413 2.565 ( 1.386 1.416 4.522) 4.936 2.709 ( -7.662 0.925 -2.104) 7.999 2.977 ( -0.249 -1.635 -0.761) 1.820 3.234 ( 1.550 4.521 -5.123) 7.007 3.399 ( -0.715 -5.272 0.448) 5.339 3.482 ( 1.683 0.281 -4.820) 5.113 3.578 ( -0.224 -2.178 5.478) 5.899 3.801 ( -0.750 3.561 1.502) 3.937 3.867 ( 5.175 -0.047 -3.175) 6.072 3.985 ( -6.454 2.043 -3.903) 7.814 4.203 ( -1.545 -2.135 1.516) 3.040 4.244 ( -3.404 -1.107 0.422) 3.604 4.516 ( -0.227 0.270 -6.268) 6.278 4.872 ( 0.168 1.813 -8.253) 8.451 7.088 ( -1.229 -1.039 3.006) 3.409 7.313 ( 1.318 0.656 2.333) 2.758 7.475 ( -1.670 0.422 -2.434) 2.982 7.752 ( 0.685 -0.405 -0.429) 0.904 7.828 ( -4.933 0.762 6.457) 8.162 8.466 ( -1.224 0.245 -4.040) 4.228 9.780 ( -0.234 0.165 5.374) 5.381 10.647 ( 0.138 0.407 -7.519) 7.532 14.353 ( 0.429 1.660 2.833) 3.312 14.760 ( -0.423 -1.116 -3.058) 3.283 ======================= Grid point 186 (62/125) ======================= q-point: (-0.22 0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.002 ( -6.879 -7.076 23.391) 25.388 1.212 ( -16.680 10.262 11.950) 22.942 2.014 ( -1.119 6.814 25.205) 26.134 2.255 ( -3.726 -2.131 -5.696) 7.132 2.304 ( -5.841 -6.163 -1.526) 8.627 2.460 ( 1.982 -1.628 -3.145) 4.058 2.598 ( 2.414 1.446 0.945) 2.968 2.661 ( 5.208 3.377 -4.055) 7.415 2.976 ( -3.018 -3.117 -0.111) 4.341 3.246 ( 4.981 3.823 -1.877) 6.554 3.427 ( -1.635 -4.505 -2.950) 5.628 3.504 ( -1.041 -4.064 -0.511) 4.226 3.577 ( -1.127 -0.780 0.744) 1.559 3.733 ( -3.550 2.321 2.103) 4.734 3.837 ( -4.930 3.223 -3.519) 6.861 3.970 ( 3.787 -2.140 -2.075) 4.819 4.211 ( 1.146 1.023 0.302) 1.566 4.219 ( -0.455 -0.183 -1.325) 1.412 4.498 ( -1.663 -0.452 -4.777) 5.078 4.856 ( -0.049 2.061 -8.912) 9.147 7.079 ( -0.752 -1.192 3.048) 3.358 7.326 ( 0.749 0.897 2.584) 2.837 7.446 ( -1.083 0.411 -2.146) 2.439 7.731 ( -3.272 1.197 8.037) 8.760 7.775 ( 0.103 -0.179 -0.592) 0.627 8.447 ( -0.736 0.069 -4.081) 4.148 9.774 ( -0.183 0.210 5.350) 5.357 10.645 ( 0.066 0.441 -7.553) 7.566 14.343 ( 0.155 2.009 3.247) 3.822 14.764 ( -0.182 -1.201 -2.669) 2.932 ======================= Grid point 187 (63/125) ======================= q-point: (-0.11 0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.911 ( -0.000 10.320 17.286) 20.133 1.039 ( 0.000 -9.865 29.278) 30.895 1.920 ( -0.000 11.952 34.458) 36.472 2.232 ( 0.000 -2.378 -6.255) 6.692 2.304 ( 0.000 -5.411 -1.580) 5.637 2.472 ( 0.000 -1.017 -2.736) 2.919 2.620 ( 0.000 -0.602 -3.235) 3.291 2.733 ( -0.000 3.377 -10.038) 10.591 2.938 ( 0.000 -2.187 6.113) 6.493 3.355 ( -0.000 2.281 -0.244) 2.294 3.364 ( 0.000 -2.637 -3.818) 4.641 3.513 ( 0.000 -2.466 4.885) 5.472 3.581 ( 0.000 -2.811 -6.681) 7.249 3.669 ( -0.000 1.395 4.063) 4.296 3.795 ( -0.000 1.647 -5.284) 5.534 4.022 ( 0.000 -2.983 -1.421) 3.304 4.200 ( -0.000 4.705 -3.469) 5.846 4.219 ( 0.000 -0.951 2.252) 2.445 4.485 ( 0.000 -0.494 -3.986) 4.016 4.840 ( -0.000 1.579 -9.325) 9.458 7.082 ( 0.000 -0.988 3.181) 3.331 7.325 ( -0.000 0.790 2.907) 3.012 7.434 ( -0.000 0.288 -1.870) 1.893 7.687 ( -0.000 1.285 9.431) 9.518 7.780 ( 0.000 -0.167 -0.996) 1.010 8.440 ( 0.000 -0.039 -4.170) 4.171 9.771 ( -0.000 0.183 5.297) 5.300 10.642 ( -0.000 0.351 -7.605) 7.614 14.328 ( -0.000 1.731 4.049) 4.403 14.772 ( 0.000 -0.938 -2.445) 2.618 ======================= Grid point 190 (64/125) ======================= q-point: ( 0.22 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.593 ( -17.417 -0.000 1.325) 17.467 1.649 ( 4.286 0.000 6.163) 7.507 1.921 ( 13.557 0.000 5.815) 14.751 2.156 ( 0.019 0.000 9.768) 9.768 2.345 ( -3.155 -0.000 0.662) 3.224 2.459 ( 2.694 0.000 -2.200) 3.478 2.799 ( -2.528 -0.000 1.110) 2.761 2.942 ( 8.153 0.000 -0.160) 8.155 3.129 ( -1.605 -0.000 -3.925) 4.241 3.203 ( 12.493 0.000 -7.260) 14.449 3.298 ( -11.367 -0.000 1.174) 11.427 3.442 ( -8.548 -0.000 -4.571) 9.694 3.528 ( 1.170 0.000 -3.265) 3.468 3.679 ( 2.674 0.000 -0.354) 2.697 3.897 ( 4.602 0.000 -1.998) 5.017 4.070 ( 1.434 0.000 7.225) 7.366 4.330 ( -5.827 -0.000 -6.387) 8.645 4.347 ( 0.258 0.000 -1.816) 1.835 4.521 ( 4.968 0.000 -1.990) 5.351 4.855 ( 0.797 0.000 -7.671) 7.713 7.123 ( -0.198 -0.000 3.181) 3.187 7.278 ( -0.280 -0.000 2.919) 2.933 7.521 ( 0.961 0.000 -2.336) 2.526 7.730 ( -0.776 -0.000 -0.925) 1.207 7.976 ( 1.922 0.000 4.430) 4.829 8.490 ( 0.670 0.000 -3.100) 3.171 9.785 ( 0.146 0.000 5.189) 5.191 10.641 ( 0.192 0.000 -7.610) 7.613 14.336 ( 0.751 0.000 3.545) 3.623 14.776 ( -0.465 -0.000 -3.348) 3.380 ======================= Grid point 191 (65/125) ======================= q-point: ( 0.33 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.326 ( -13.970 -3.013 2.106) 14.445 1.717 ( 1.589 -4.067 3.150) 5.384 2.111 ( 7.915 3.505 0.280) 8.661 2.144 ( 0.309 1.816 9.913) 10.083 2.272 ( -2.807 0.457 -2.477) 3.772 2.481 ( 1.825 3.824 -1.963) 4.670 2.812 ( 0.895 -3.879 1.915) 4.417 3.018 ( -12.927 1.282 -0.887) 13.020 3.049 ( -8.102 -2.103 -0.076) 8.371 3.106 ( 3.913 -3.695 1.525) 5.594 3.330 ( -1.458 2.589 -7.458) 8.028 3.386 ( 5.086 -1.306 -7.972) 9.546 3.616 ( 8.512 1.758 -3.376) 9.324 3.714 ( 1.994 2.449 2.767) 4.199 3.955 ( 1.836 2.502 1.003) 3.262 4.056 ( -3.875 -3.951 5.607) 7.878 4.235 ( -5.134 -0.873 -6.603) 8.410 4.335 ( -1.276 -0.271 -0.294) 1.337 4.568 ( 1.029 1.612 -3.356) 3.862 4.873 ( 1.023 -0.293 -7.147) 7.226 7.113 ( -0.949 -0.121 3.002) 3.151 7.281 ( 0.658 0.117 2.602) 2.687 7.527 ( -0.334 -0.021 -2.848) 2.867 7.722 ( -0.012 -0.031 -0.737) 0.738 7.977 ( -1.595 0.180 4.866) 5.124 8.496 ( -0.084 -0.160 -3.409) 3.414 9.787 ( 0.009 0.006 5.310) 5.310 10.646 ( 0.292 0.032 -7.540) 7.546 14.351 ( 0.996 0.096 2.961) 3.126 14.765 ( -0.810 -0.084 -3.626) 3.716 ======================= Grid point 192 (66/125) ======================= q-point: (-0.56 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.155 ( -8.638 -2.960 3.630) 9.826 1.775 ( -0.605 -7.714 1.446) 7.871 2.021 ( -6.021 6.481 9.585) 13.043 2.202 ( 4.504 3.110 -4.179) 6.887 2.323 ( 3.802 -3.367 -2.937) 5.867 2.483 ( 2.764 4.640 0.076) 5.402 2.706 ( -17.163 -0.950 2.299) 17.342 2.858 ( -4.664 -0.993 -1.196) 4.916 2.913 ( -5.250 -4.968 -2.950) 7.807 3.255 ( 5.818 -4.052 4.231) 8.256 3.303 ( 1.412 3.243 -8.457) 9.167 3.462 ( 2.991 -0.247 -6.203) 6.891 3.671 ( -2.150 6.155 6.076) 8.912 3.759 ( 7.475 2.246 -2.483) 8.191 3.908 ( -3.721 0.286 3.327) 4.999 4.045 ( -0.618 -1.771 -1.890) 2.663 4.166 ( -4.459 -3.091 -2.574) 6.005 4.305 ( -2.948 -0.571 1.600) 3.402 4.545 ( -1.475 1.408 -5.273) 5.653 4.891 ( 0.978 0.442 -7.050) 7.131 7.093 ( -1.486 -0.457 2.815) 3.216 7.299 ( 1.539 0.315 2.143) 2.657 7.510 ( -1.389 0.118 -3.114) 3.412 7.730 ( 0.670 -0.234 -0.669) 0.975 7.923 ( -3.994 0.402 5.790) 7.046 8.488 ( -0.944 -0.105 -3.840) 3.956 9.785 ( -0.108 0.052 5.458) 5.459 10.650 ( 0.309 0.171 -7.462) 7.471 14.368 ( 1.104 0.603 2.384) 2.695 14.751 ( -0.942 -0.482 -3.688) 3.837 ======================= Grid point 193 (67/125) ======================= q-point: (-0.44 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.051 ( -4.634 1.176 6.948) 8.434 1.718 ( -10.184 5.259 2.060) 11.645 1.952 ( 1.380 -4.750 11.218) 12.260 2.233 ( -0.545 -0.947 -5.793) 5.895 2.372 ( -11.340 -3.802 -0.764) 11.985 2.413 ( 0.680 1.899 -4.546) 4.973 2.540 ( -1.050 -2.898 1.399) 3.385 2.754 ( -2.440 2.373 3.322) 4.757 2.931 ( 0.020 -3.082 -4.194) 5.205 3.287 ( 0.530 1.706 -4.501) 4.843 3.366 ( 2.759 0.784 1.981) 3.486 3.497 ( 1.533 1.134 -4.660) 5.035 3.564 ( -4.043 1.124 6.931) 8.102 3.845 ( -0.789 1.695 3.186) 3.694 3.851 ( 1.128 -1.624 -3.784) 4.270 4.018 ( -3.615 2.377 -6.675) 7.954 4.154 ( 1.160 -3.455 2.751) 4.566 4.245 ( -3.069 0.432 1.398) 3.400 4.511 ( -2.086 -0.684 -5.479) 5.903 4.899 ( 0.776 1.439 -7.400) 7.578 7.071 ( -1.522 -0.901 2.660) 3.195 7.325 ( 1.688 0.686 1.791) 2.555 7.481 ( -1.613 0.289 -3.069) 3.479 7.746 ( 0.794 -0.379 -0.612) 1.072 7.841 ( -4.495 0.812 6.811) 8.200 8.468 ( -1.343 -0.015 -4.059) 4.275 9.782 ( -0.173 0.132 5.557) 5.561 10.653 ( 0.239 0.348 -7.414) 7.426 14.378 ( 0.936 1.349 1.900) 2.511 14.742 ( -0.763 -1.031 -3.489) 3.717 ======================= Grid point 194 (68/125) ======================= q-point: (-0.33 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.973 ( -1.070 4.422 12.381) 13.190 1.411 ( -14.209 12.876 7.698) 20.663 2.033 ( 1.853 -4.002 12.446) 13.205 2.182 ( -9.216 -5.819 -1.508) 11.003 2.227 ( -2.452 -3.764 -4.504) 6.362 2.442 ( -0.564 -0.649 -2.825) 2.953 2.585 ( 3.169 -2.927 0.138) 4.316 2.746 ( 4.431 4.889 4.806) 8.163 2.931 ( -2.958 -1.713 -4.219) 5.430 3.289 ( 1.435 1.208 -2.559) 3.173 3.378 ( 1.650 0.493 0.990) 1.986 3.490 ( -1.360 0.888 -2.059) 2.623 3.541 ( -1.281 -2.791 1.707) 3.514 3.758 ( -6.051 0.154 1.632) 6.269 3.882 ( -1.958 2.002 -5.063) 5.786 3.946 ( 0.863 -0.111 -1.310) 1.573 4.207 ( -0.765 -0.416 1.778) 1.980 4.239 ( 5.228 0.894 -1.429) 5.494 4.474 ( -3.458 -2.164 -4.297) 5.925 4.893 ( 0.281 2.264 -7.955) 8.275 7.058 ( -0.940 -1.292 2.634) 3.081 7.342 ( 1.039 1.084 1.794) 2.339 7.454 ( -1.079 0.421 -2.857) 3.083 7.752 ( -1.439 1.042 5.233) 5.526 7.772 ( -1.137 0.002 2.047) 2.342 8.447 ( -0.931 -0.050 -4.033) 4.139 9.778 ( -0.141 0.214 5.561) 5.567 10.653 ( 0.119 0.485 -7.419) 7.436 14.377 ( 0.484 2.040 1.743) 2.726 14.742 ( -0.368 -1.446 -3.131) 3.469 ======================= Grid point 195 (69/125) ======================= q-point: (-0.22 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.952 ( -0.000 0.964 18.820) 18.844 1.126 ( -0.000 15.065 12.943) 19.861 2.060 ( -0.000 3.533 21.334) 21.624 2.141 ( 0.000 -7.576 -2.903) 8.114 2.239 ( 0.000 -3.485 -4.819) 5.947 2.442 ( 0.000 -2.133 -2.377) 3.194 2.624 ( -0.000 0.654 2.798) 2.874 2.813 ( -0.000 6.425 -9.973) 11.863 2.872 ( 0.000 -5.822 5.974) 8.342 3.317 ( 0.000 -2.537 -1.390) 2.893 3.416 ( -0.000 4.971 -1.934) 5.333 3.456 ( 0.000 -2.929 -1.870) 3.474 3.532 ( 0.000 -3.670 1.221) 3.867 3.694 ( -0.000 0.577 2.613) 2.676 3.832 ( -0.000 3.529 -5.747) 6.744 3.978 ( 0.000 -2.462 -0.514) 2.515 4.205 ( 0.000 -0.705 1.541) 1.695 4.277 ( -0.000 4.404 -3.805) 5.820 4.455 ( 0.000 -3.309 -2.984) 4.456 4.875 ( -0.000 2.518 -8.513) 8.878 7.061 ( 0.000 -1.431 2.787) 3.133 7.342 ( -0.000 1.224 2.154) 2.478 7.440 ( -0.000 0.443 -2.537) 2.575 7.714 ( -0.000 1.938 8.974) 9.181 7.775 ( 0.000 -0.482 -1.002) 1.112 8.439 ( 0.000 -0.105 -4.039) 4.040 9.774 ( -0.000 0.251 5.478) 5.483 10.650 ( -0.000 0.522 -7.475) 7.493 14.363 ( -0.000 2.338 2.239) 3.238 14.751 ( 0.000 -1.505 -2.818) 3.195 ======================= Grid point 200 (70/125) ======================= q-point: (-0.67 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.139 ( -5.510 -0.000 -0.049) 5.511 1.700 ( -1.108 -0.000 3.030) 3.226 2.079 ( -6.375 -0.000 7.969) 10.206 2.237 ( 2.700 0.000 -2.931) 3.985 2.284 ( 4.348 0.000 -3.598) 5.644 2.525 ( 0.975 0.000 -1.797) 2.044 2.700 ( -18.562 -0.000 3.233) 18.841 2.856 ( 3.109 0.000 -0.734) 3.195 2.858 ( -10.210 -0.000 -2.374) 10.482 3.218 ( 6.812 0.000 4.827) 8.348 3.332 ( 0.969 0.000 -9.499) 9.548 3.459 ( 3.581 0.000 -6.500) 7.421 3.732 ( -2.182 -0.000 6.502) 6.859 3.776 ( 7.092 0.000 -4.455) 8.375 3.916 ( -6.564 -0.000 6.084) 8.950 4.015 ( 2.435 0.000 1.611) 2.919 4.145 ( -4.696 -0.000 -7.051) 8.472 4.299 ( -2.565 -0.000 1.684) 3.069 4.557 ( -2.559 -0.000 -4.820) 5.458 4.895 ( 1.363 0.000 -6.820) 6.955 7.089 ( -1.592 -0.000 2.700) 3.135 7.302 ( 1.625 0.000 2.104) 2.659 7.511 ( -1.339 -0.000 -3.284) 3.547 7.728 ( 0.606 0.000 -0.647) 0.886 7.927 ( -3.901 -0.000 5.736) 6.937 8.487 ( -0.901 -0.000 -3.748) 3.855 9.786 ( -0.088 -0.000 5.501) 5.502 10.652 ( 0.356 0.000 -7.439) 7.448 14.373 ( 1.298 0.000 2.240) 2.589 14.747 ( -1.098 -0.000 -3.796) 3.952 ======================= Grid point 202 (71/125) ======================= q-point: (-0.56 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.112 ( 2.812 4.120 -2.316) 5.500 1.690 ( -2.703 -4.730 3.398) 6.421 1.956 ( -5.166 2.552 8.447) 10.225 2.223 ( -3.706 -0.334 -5.814) 6.903 2.331 ( -11.478 -1.276 -0.811) 11.577 2.427 ( -0.293 0.274 -0.912) 0.997 2.508 ( -3.354 -0.858 -1.168) 3.654 2.739 ( -3.627 -2.469 0.772) 4.455 2.921 ( 3.808 0.992 -3.118) 5.020 3.295 ( 1.267 -0.237 -1.429) 1.925 3.383 ( 4.958 0.674 -2.527) 5.606 3.511 ( 2.442 0.564 -5.253) 5.820 3.608 ( -8.577 2.716 10.041) 13.482 3.824 ( -2.187 -1.285 -4.020) 4.754 3.860 ( -0.272 0.280 3.723) 3.743 4.058 ( -2.543 2.040 -6.826) 7.565 4.102 ( 4.245 -2.507 2.021) 5.328 4.248 ( -3.026 -0.051 2.163) 3.720 4.502 ( -3.425 -0.350 -4.550) 5.706 4.916 ( 1.166 0.524 -6.808) 6.927 7.061 ( -1.688 -0.350 2.413) 2.966 7.333 ( 1.905 0.294 1.492) 2.437 7.484 ( -1.559 0.096 -3.506) 3.838 7.741 ( 0.770 -0.179 -0.646) 1.021 7.851 ( -4.214 0.379 6.819) 8.026 8.467 ( -1.357 -0.061 -3.945) 4.172 9.784 ( -0.136 0.049 5.682) 5.684 10.657 ( 0.302 0.135 -7.348) 7.356 14.394 ( 1.244 0.514 1.472) 1.994 14.729 ( -1.010 -0.423 -3.811) 3.966 ======================= Grid point 203 (72/125) ======================= q-point: (-0.44 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.120 ( 4.643 11.536 -1.196) 12.493 1.589 ( -9.092 7.289 5.118) 12.727 1.935 ( 1.633 -5.977 8.750) 10.722 2.098 ( -10.711 -3.950 -0.932) 11.454 2.161 ( -4.837 -4.218 -5.383) 8.376 2.437 ( -2.384 0.005 -2.161) 3.218 2.534 ( 4.710 -2.519 -0.187) 5.345 2.737 ( -1.207 -4.454 5.573) 7.236 2.960 ( 2.443 4.017 -6.999) 8.432 3.304 ( 0.533 0.289 -4.302) 4.344 3.427 ( 0.718 4.488 4.940) 6.713 3.478 ( -2.689 -1.876 4.417) 5.501 3.537 ( 0.763 1.723 -4.193) 4.597 3.743 ( -6.807 -1.501 -0.887) 7.026 3.885 ( 2.307 -0.666 0.947) 2.581 3.978 ( -3.093 2.788 -5.403) 6.821 4.195 ( -0.229 -1.124 1.850) 2.177 4.239 ( 5.628 -0.627 0.525) 5.687 4.443 ( -4.330 -1.294 -3.349) 5.624 4.924 ( 0.591 1.357 -7.106) 7.258 7.040 ( -1.077 -0.808 2.260) 2.630 7.358 ( 1.237 0.737 1.141) 1.837 7.459 ( -1.030 0.251 -3.496) 3.653 7.755 ( 0.498 -0.283 -0.378) 0.686 7.783 ( -2.711 0.919 7.481) 8.010 8.445 ( -1.011 -0.103 -3.906) 4.036 9.781 ( -0.108 0.128 5.765) 5.767 10.660 ( 0.162 0.308 -7.309) 7.317 14.405 ( 0.732 1.251 0.917) 1.715 14.721 ( -0.557 -1.010 -3.636) 3.815 ======================= Grid point 204 (73/125) ======================= q-point: (-0.33 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.073 ( -0.000 12.415 2.578) 12.680 1.374 ( -0.000 14.580 9.546) 17.427 2.026 ( 0.000 -6.026 -2.121) 6.388 2.033 ( 0.000 -6.029 11.381) 12.880 2.162 ( 0.000 -5.929 -6.239) 8.607 2.417 ( 0.000 -0.814 -1.955) 2.118 2.610 ( 0.000 -2.500 2.595) 3.603 2.766 ( 0.000 -6.511 6.661) 9.315 2.931 ( -0.000 7.222 -8.760) 11.353 3.308 ( -0.000 1.060 -0.680) 1.260 3.425 ( 0.000 -1.169 0.563) 1.297 3.477 ( 0.000 -2.027 3.070) 3.679 3.502 ( -0.000 5.090 -4.428) 6.746 3.683 ( 0.000 -1.474 1.642) 2.207 3.902 ( -0.000 4.347 -6.246) 7.610 3.941 ( 0.000 -2.074 0.779) 2.215 4.193 ( 0.000 -0.855 2.017) 2.191 4.338 ( -0.000 2.914 -4.019) 4.964 4.384 ( 0.000 -4.951 -0.495) 4.976 4.914 ( -0.000 2.086 -7.513) 7.797 7.039 ( 0.000 -1.187 2.338) 2.622 7.362 ( -0.000 1.085 1.297) 1.691 7.447 ( -0.000 0.387 -3.282) 3.304 7.745 ( -0.000 1.696 8.434) 8.602 7.765 ( 0.000 -0.601 -0.842) 1.034 8.437 ( 0.000 -0.143 -3.878) 3.881 9.778 ( -0.000 0.198 5.714) 5.717 10.658 ( -0.000 0.444 -7.337) 7.350 14.398 ( -0.000 1.864 0.947) 2.090 14.726 ( 0.000 -1.425 -3.357) 3.647 ======================= Grid point 211 (74/125) ======================= q-point: (-0.56 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.246 ( 7.261 0.000 -9.092) 11.636 1.624 ( -2.461 -0.000 6.777) 7.210 1.894 ( -2.514 -0.000 8.723) 9.078 2.067 ( -12.277 -0.000 0.362) 12.282 2.115 ( -6.456 -0.000 -7.207) 9.676 2.438 ( -3.008 -0.000 -1.844) 3.528 2.514 ( 4.855 0.000 -0.473) 4.878 2.688 ( -1.564 -0.000 4.782) 5.031 3.000 ( 3.778 0.000 -6.988) 7.944 3.301 ( -0.402 -0.000 -5.803) 5.817 3.458 ( 1.140 0.000 0.245) 1.166 3.481 ( -3.793 -0.000 12.277) 12.849 3.553 ( 1.836 0.000 -5.315) 5.623 3.726 ( -6.369 -0.000 -2.113) 6.710 3.879 ( 1.983 0.000 2.375) 3.094 4.004 ( -3.320 -0.000 -6.061) 6.911 4.181 ( 0.692 0.000 1.337) 1.506 4.232 ( 4.239 0.000 2.377) 4.860 4.433 ( -4.050 -0.000 -3.061) 5.077 4.935 ( 0.713 0.000 -6.786) 6.823 7.033 ( -1.126 -0.000 2.110) 2.392 7.364 ( 1.304 0.000 0.897) 1.582 7.461 ( -1.000 -0.000 -3.754) 3.885 7.752 ( 0.501 0.000 -0.653) 0.823 7.791 ( -2.605 -0.000 7.674) 8.104 8.444 ( -1.022 -0.000 -3.838) 3.972 9.782 ( -0.095 -0.000 5.848) 5.849 10.662 ( 0.179 0.000 -7.267) 7.270 14.415 ( 0.828 0.000 0.703) 1.086 14.712 ( -0.642 -0.000 -3.871) 3.924 ======================= Grid point 213 (75/125) ======================= q-point: (-0.44 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.280 ( -0.000 9.720 -9.333) 13.475 1.566 ( -0.000 7.513 8.228) 11.142 1.909 ( 0.000 -6.755 10.473) 12.462 1.957 ( 0.000 -2.174 -2.348) 3.200 2.067 ( 0.000 -4.375 -7.051) 8.298 2.411 ( 0.000 -0.088 -1.788) 1.790 2.568 ( 0.000 -1.803 0.857) 1.996 2.684 ( 0.000 -2.904 7.339) 7.892 3.024 ( -0.000 3.529 -9.443) 10.080 3.301 ( 0.000 -1.623 -6.234) 6.442 3.424 ( -0.000 0.350 9.923) 9.930 3.484 ( -0.000 1.997 2.186) 2.961 3.565 ( -0.000 2.256 -6.664) 7.036 3.659 ( 0.000 -1.132 0.781) 1.375 3.914 ( 0.000 -1.014 2.203) 2.426 3.956 ( -0.000 1.873 -6.309) 6.581 4.178 ( 0.000 -0.764 1.945) 2.090 4.317 ( 0.000 -2.474 2.808) 3.743 4.370 ( -0.000 1.003 -4.112) 4.232 4.938 ( -0.000 0.774 -6.915) 6.958 7.025 ( 0.000 -0.452 2.046) 2.095 7.374 ( -0.000 0.430 0.746) 0.862 7.452 ( -0.000 0.151 -3.758) 3.761 7.758 ( 0.000 -0.275 -0.681) 0.735 7.765 ( -0.000 0.671 8.064) 8.092 8.435 ( 0.000 -0.071 -3.766) 3.766 9.781 ( -0.000 0.074 5.880) 5.880 10.663 ( -0.000 0.171 -7.253) 7.255 14.420 ( -0.000 0.713 0.454) 0.845 14.709 ( 0.000 -0.601 -3.801) 3.849 ======================= Grid point 255 (76/125) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.202 ( 0.000 0.000 18.127) 18.127 1.759 ( 0.000 0.000 29.633) 29.633 2.079 ( 0.000 0.000 -10.166) 10.166 2.331 ( 0.000 0.000 -1.128) 1.128 2.409 ( 0.000 0.000 8.871) 8.871 2.413 ( 0.000 0.000 -3.230) 3.230 2.551 ( 0.000 0.000 -5.786) 5.786 2.669 ( 0.000 0.000 21.549) 21.549 3.095 ( 0.000 0.000 7.244) 7.244 3.243 ( 0.000 0.000 -10.345) 10.345 3.340 ( 0.000 0.000 -0.343) 0.343 3.455 ( 0.000 0.000 -2.980) 2.980 3.590 ( 0.000 0.000 -6.987) 6.987 3.717 ( 0.000 0.000 3.010) 3.010 3.731 ( 0.000 0.000 3.333) 3.333 4.024 ( 0.000 0.000 -1.526) 1.526 4.079 ( 0.000 0.000 -3.416) 3.416 4.303 ( 0.000 0.000 4.031) 4.031 4.305 ( 0.000 0.000 -14.576) 14.576 4.636 ( 0.000 0.000 -8.374) 8.374 7.166 ( 0.000 0.000 4.068) 4.068 7.388 ( 0.000 0.000 -2.674) 2.674 7.408 ( 0.000 0.000 5.674) 5.674 7.744 ( 0.000 0.000 -2.950) 2.950 7.879 ( 0.000 0.000 10.225) 10.225 8.345 ( 0.000 0.000 -5.251) 5.251 9.897 ( 0.000 0.000 7.421) 7.421 10.462 ( 0.000 0.000 -9.699) 9.699 14.424 ( 0.000 0.000 5.924) 5.924 14.723 ( 0.000 0.000 -3.320) 3.320 ======================= Grid point 256 (77/125) ======================= q-point: ( 0.11 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.339 ( 12.215 -2.742 14.645) 19.267 1.744 ( 2.404 7.599 26.999) 28.150 2.121 ( 4.568 0.667 -8.712) 9.859 2.337 ( 0.077 3.043 -1.080) 3.230 2.368 ( -2.236 0.508 3.569) 4.242 2.461 ( 2.907 3.029 -0.679) 4.253 2.518 ( -0.186 -1.180 -3.759) 3.944 2.691 ( -0.812 -6.504 22.558) 23.490 3.073 ( -1.601 1.383 4.035) 4.556 3.148 ( -6.550 -0.135 -4.806) 8.125 3.357 ( -0.031 0.635 -6.387) 6.418 3.472 ( 0.792 0.209 -2.920) 3.033 3.597 ( 1.629 -1.055 -5.587) 5.914 3.756 ( 4.097 3.330 4.640) 7.029 3.815 ( 6.774 -3.017 3.853) 8.357 3.957 ( -5.870 1.488 -2.354) 6.497 4.089 ( 0.663 -2.307 -4.586) 5.176 4.262 ( 1.164 5.951 -5.344) 8.083 4.368 ( 0.523 -6.316 -3.948) 7.466 4.641 ( 0.394 -0.530 -8.500) 8.525 7.169 ( 0.632 0.615 4.071) 4.166 7.395 ( 0.649 0.418 -1.726) 1.891 7.405 ( -0.232 -0.273 4.526) 4.540 7.738 ( -0.545 0.162 -2.976) 3.030 7.906 ( 2.676 -0.395 9.671) 10.042 8.354 ( 0.951 -0.055 -5.043) 5.132 9.899 ( 0.155 -0.184 7.410) 7.414 10.463 ( -0.019 -0.248 -9.672) 9.675 14.424 ( -0.108 -0.136 5.721) 5.723 14.720 ( -0.088 0.560 -3.395) 3.442 ======================= Grid point 257 (78/125) ======================= q-point: ( 0.22 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.580 ( 10.654 -1.778 10.161) 14.830 1.745 ( 6.265 9.248 20.520) 23.363 2.185 ( -0.760 3.571 -4.913) 6.121 2.230 ( -6.455 -1.741 -2.432) 7.114 2.309 ( -1.130 3.113 3.262) 4.649 2.521 ( 7.664 4.452 -0.265) 8.867 2.610 ( 7.916 0.944 -3.524) 8.717 2.733 ( -0.500 -7.497 19.186) 20.605 3.012 ( -2.836 1.571 -0.404) 3.267 3.087 ( -2.310 -2.202 -3.067) 4.426 3.327 ( -2.366 0.078 -7.578) 7.940 3.481 ( 2.088 1.755 0.238) 2.739 3.672 ( 3.697 -3.907 -5.757) 7.879 3.745 ( -2.892 2.760 4.984) 6.390 3.808 ( -9.436 -0.737 -1.749) 9.625 3.968 ( 7.591 0.261 2.252) 7.922 4.175 ( 6.995 -0.397 -3.856) 7.997 4.246 ( 1.906 3.064 -5.312) 6.421 4.410 ( -0.951 -4.417 -1.772) 4.853 4.659 ( 0.783 -1.229 -8.714) 8.835 7.177 ( 0.990 0.837 4.095) 4.295 7.386 ( -0.812 0.462 4.416) 4.513 7.421 ( 1.373 -0.132 -2.110) 2.520 7.723 ( -0.935 0.312 -3.021) 3.178 7.971 ( 4.037 -0.481 8.405) 9.337 8.378 ( 1.527 -0.136 -4.580) 4.830 9.904 ( 0.211 -0.275 7.388) 7.396 10.466 ( -0.036 -0.376 -9.610) 9.617 14.423 ( -0.167 -0.218 5.232) 5.240 14.712 ( -0.141 0.878 -3.594) 3.702 ======================= Grid point 258 (79/125) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.701 ( 7.083 7.566 10.615) 14.836 1.824 ( 6.364 1.469 8.692) 10.873 2.008 ( -12.074 -3.222 0.676) 12.515 2.191 ( -1.406 3.069 -2.571) 4.243 2.318 ( 2.990 1.894 2.461) 4.311 2.545 ( -2.743 3.374 5.804) 7.252 2.767 ( 11.802 0.966 -0.230) 11.844 2.846 ( 5.816 -4.262 3.978) 8.235 2.990 ( 2.519 0.236 -1.662) 3.027 3.069 ( -1.487 -1.292 -4.461) 4.877 3.289 ( -1.452 1.156 -6.773) 7.023 3.503 ( -0.465 1.591 1.973) 2.576 3.617 ( -10.566 -0.126 1.599) 10.687 3.656 ( -4.757 -2.519 0.560) 5.412 3.792 ( 4.645 -3.637 -4.743) 7.569 4.068 ( 5.163 3.335 -0.452) 6.163 4.219 ( 0.573 1.157 -4.374) 4.560 4.351 ( 7.693 0.042 -1.345) 7.810 4.411 ( -1.789 -2.914 0.585) 3.469 4.686 ( 0.996 -1.392 -8.723) 8.889 7.188 ( 0.884 0.636 4.151) 4.292 7.366 ( -0.924 0.421 4.722) 4.830 7.447 ( 1.335 -0.011 -2.964) 3.251 7.703 ( -0.929 0.313 -3.055) 3.208 8.043 ( 3.496 -0.290 7.196) 8.005 8.406 ( 1.407 -0.169 -4.159) 4.394 9.910 ( 0.159 -0.235 7.376) 7.381 10.468 ( -0.038 -0.327 -9.546) 9.551 14.422 ( -0.150 -0.204 4.721) 4.728 14.702 ( -0.130 0.792 -3.836) 3.919 ======================= Grid point 259 (80/125) ======================= q-point: ( 0.44 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.755 ( 7.426 9.228 7.224) 13.874 1.854 ( -9.133 -6.664 3.542) 11.848 1.896 ( 1.363 -0.310 0.407) 1.456 2.176 ( 1.162 0.341 -1.891) 2.246 2.338 ( 0.946 2.249 4.407) 5.037 2.450 ( -3.794 0.683 10.563) 11.245 2.899 ( 0.502 -0.669 -3.342) 3.445 2.960 ( 6.296 -0.482 -0.075) 6.314 3.071 ( 2.562 -0.152 -2.339) 3.472 3.130 ( 8.724 -2.467 -4.718) 10.220 3.243 ( -1.590 3.713 -3.753) 5.514 3.388 ( -8.369 2.838 1.399) 8.947 3.455 ( -6.856 -2.960 -2.826) 7.984 3.663 ( 0.725 -1.818 3.772) 4.249 3.888 ( 2.772 -1.841 -2.410) 4.109 4.103 ( 2.123 2.525 -9.626) 10.175 4.208 ( -1.198 -0.014 2.099) 2.417 4.403 ( -0.194 -0.706 2.628) 2.728 4.450 ( 2.563 -0.176 -0.593) 2.637 4.711 ( 0.661 -0.666 -8.642) 8.692 7.196 ( 0.352 0.224 4.206) 4.227 7.351 ( -0.413 0.189 4.746) 4.767 7.464 ( 0.553 0.009 -3.355) 3.400 7.689 ( -0.401 0.131 -3.048) 3.077 8.089 ( 1.370 -0.081 6.517) 6.659 8.425 ( 0.571 -0.078 -3.934) 3.976 9.913 ( 0.056 -0.092 7.374) 7.375 10.469 ( -0.017 -0.128 -9.508) 9.509 14.421 ( -0.060 -0.084 4.411) 4.412 14.696 ( -0.053 0.318 -4.004) 4.017 ======================= Grid point 265 (81/125) ======================= q-point: ( 0.11 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.556 ( 11.578 0.000 10.050) 15.331 1.836 ( 4.690 0.000 20.006) 20.548 2.212 ( -12.114 -0.000 0.943) 12.151 2.230 ( 5.933 0.000 -4.342) 7.352 2.333 ( -2.929 -0.000 0.160) 2.933 2.584 ( 7.603 0.000 -0.760) 7.641 2.589 ( 8.482 0.000 -1.730) 8.657 2.658 ( 0.573 0.000 22.354) 22.362 3.029 ( -5.761 -0.000 -1.903) 6.067 3.060 ( -0.708 -0.000 -0.530) 0.884 3.328 ( -2.639 -0.000 -8.472) 8.873 3.508 ( 2.571 0.000 -2.392) 3.512 3.634 ( 3.927 0.000 -5.261) 6.565 3.782 ( -5.085 -0.000 3.819) 6.359 3.788 ( -8.839 -0.000 -0.331) 8.845 3.968 ( 8.016 0.000 2.966) 8.547 4.171 ( 9.176 0.000 -4.040) 10.026 4.308 ( -1.544 -0.000 -12.366) 12.462 4.337 ( 1.281 0.000 3.212) 3.458 4.650 ( 0.838 0.000 -8.410) 8.452 7.184 ( 0.796 0.000 4.136) 4.212 7.391 ( -0.875 -0.000 5.574) 5.642 7.419 ( 1.472 0.000 -2.894) 3.247 7.726 ( -0.946 -0.000 -3.004) 3.150 7.967 ( 4.179 0.000 8.490) 9.462 8.376 ( 1.507 0.000 -4.548) 4.791 9.902 ( 0.253 0.000 7.319) 7.323 10.462 ( 0.019 0.000 -9.654) 9.654 14.421 ( -0.139 -0.000 5.558) 5.560 14.719 ( -0.259 -0.000 -3.574) 3.584 ======================= Grid point 266 (82/125) ======================= q-point: ( 0.22 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.710 ( 5.460 -1.374 7.184) 9.127 1.909 ( 2.543 3.125 9.845) 10.638 1.973 ( -10.988 -0.307 7.466) 13.287 2.248 ( -3.390 3.315 -3.182) 5.710 2.337 ( 4.273 0.243 -0.530) 4.312 2.604 ( -3.198 2.932 12.665) 13.387 2.766 ( 9.670 -1.322 3.726) 10.447 2.779 ( 8.892 -2.557 -3.413) 9.862 2.976 ( 0.955 -1.019 -0.382) 1.447 3.056 ( -0.194 -0.388 -3.126) 3.156 3.299 ( -0.110 0.211 -6.716) 6.720 3.535 ( -1.603 1.897 -0.818) 2.615 3.625 ( -9.595 0.407 -0.300) 9.608 3.632 ( -6.331 -0.544 0.059) 6.355 3.739 ( 5.662 -2.288 -3.393) 6.986 4.104 ( 6.473 0.935 2.975) 7.185 4.247 ( -2.492 2.079 -8.772) 9.353 4.345 ( 7.305 -1.282 -2.297) 7.764 4.367 ( 1.283 -1.449 1.353) 2.361 4.670 ( 1.253 -0.486 -8.373) 8.480 7.195 ( 0.485 0.200 4.177) 4.210 7.374 ( -0.900 0.324 5.341) 5.426 7.445 ( 1.294 -0.111 -3.136) 3.394 7.707 ( -1.025 0.135 -3.029) 3.201 8.040 ( 3.714 -0.108 7.207) 8.108 8.403 ( 1.414 -0.092 -4.047) 4.287 9.907 ( 0.256 -0.095 7.287) 7.292 10.464 ( 0.097 -0.130 -9.599) 9.600 14.420 ( -0.074 -0.076 5.100) 5.101 14.712 ( -0.441 0.307 -3.812) 3.849 ======================= Grid point 267 (83/125) ======================= q-point: ( 0.33 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.720 ( -13.691 -5.834 5.223) 15.772 1.796 ( 2.070 -3.063 5.252) 6.423 1.991 ( 5.480 7.966 5.575) 11.161 2.185 ( -0.982 0.254 -3.008) 3.174 2.381 ( 1.330 2.875 1.163) 3.375 2.485 ( -5.346 2.714 10.443) 12.042 2.873 ( 1.346 -1.705 0.229) 2.184 2.948 ( 7.433 -1.275 -0.312) 7.548 3.066 ( 1.783 -0.530 -2.495) 3.112 3.093 ( 8.031 -1.781 -5.091) 9.674 3.297 ( -1.832 2.532 -1.549) 3.488 3.394 ( -12.189 -2.189 0.608) 12.399 3.432 ( -4.465 0.888 -3.650) 5.835 3.662 ( 4.454 1.153 1.496) 4.838 3.857 ( 5.119 -1.773 -2.717) 6.061 4.135 ( -2.364 1.236 -10.602) 10.932 4.209 ( -0.193 0.212 3.969) 3.979 4.377 ( 0.129 -1.598 2.931) 3.341 4.463 ( 4.075 1.028 -1.863) 4.597 4.699 ( 1.312 -0.707 -8.309) 8.441 7.197 ( -0.146 -0.020 4.183) 4.186 7.357 ( -0.468 0.469 5.075) 5.118 7.462 ( 0.430 -0.186 -3.467) 3.498 7.691 ( -0.590 0.111 -3.023) 3.082 8.088 ( 1.548 -0.012 6.470) 6.653 8.423 ( 0.636 -0.124 -3.830) 3.885 9.912 ( 0.197 -0.066 7.332) 7.335 10.467 ( 0.187 -0.084 -9.532) 9.535 14.420 ( 0.067 -0.055 4.585) 4.586 14.700 ( -0.549 0.207 -3.993) 4.036 ======================= Grid point 268 (84/125) ======================= q-point: (-0.56 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.565 ( -11.585 -11.340 8.180) 18.158 1.858 ( 1.197 -3.540 2.895) 4.727 1.996 ( 4.083 7.611 -1.573) 8.779 2.187 ( -0.784 1.001 -3.750) 3.959 2.316 ( -3.527 0.145 7.254) 8.067 2.462 ( 2.936 1.345 6.957) 7.670 2.893 ( -0.150 -0.777 0.042) 0.793 2.969 ( -6.330 0.644 -1.338) 6.501 3.074 ( -3.701 0.228 -0.814) 3.797 3.161 ( -10.514 0.525 -1.540) 10.640 3.194 ( 3.685 -1.286 -7.465) 8.424 3.321 ( 5.589 -5.078 2.374) 7.916 3.500 ( 8.952 2.455 -4.006) 10.110 3.715 ( 3.355 3.777 3.274) 6.020 3.915 ( 0.268 1.460 -2.183) 2.640 4.062 ( -4.975 -2.246 -9.616) 11.057 4.206 ( -0.421 -0.343 3.050) 3.098 4.390 ( -0.420 -1.473 3.169) 3.520 4.476 ( -0.610 2.209 -1.612) 2.802 4.718 ( 0.463 0.217 -8.346) 8.362 7.190 ( -0.875 -0.441 4.144) 4.258 7.353 ( 0.333 0.325 4.762) 4.785 7.461 ( -0.712 -0.276 -3.591) 3.671 7.687 ( 0.187 -0.081 -3.035) 3.042 8.091 ( -1.182 0.135 6.473) 6.581 8.425 ( -0.491 -0.042 -3.937) 3.968 9.914 ( 0.105 0.072 7.423) 7.425 10.471 ( 0.247 0.113 -9.480) 9.484 14.423 ( 0.215 0.074 4.225) 4.231 14.691 ( -0.527 -0.282 -4.019) 4.063 ======================= Grid point 269 (85/125) ======================= q-point: (-0.44 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.494 ( -8.715 -14.098 12.959) 21.039 1.851 ( -3.822 1.163 2.311) 4.615 2.059 ( 7.270 2.794 -3.575) 8.570 2.150 ( -0.587 -1.474 1.531) 2.205 2.286 ( -2.295 -1.912 1.269) 3.246 2.510 ( 1.141 -0.858 3.648) 3.918 2.742 ( -14.558 -1.677 -1.630) 14.745 2.905 ( -0.825 2.889 7.373) 7.962 2.959 ( -6.474 -3.103 -0.191) 7.182 3.094 ( 1.500 1.522 -7.390) 7.693 3.269 ( 3.375 -0.776 -7.305) 8.084 3.466 ( 4.511 -3.471 3.883) 6.890 3.643 ( 8.531 2.526 -1.253) 8.985 3.719 ( 2.493 5.239 4.432) 7.301 3.850 ( -3.822 3.421 -6.657) 8.404 4.010 ( -4.209 -3.227 -0.874) 5.375 4.198 ( -1.598 -1.923 -2.068) 3.244 4.349 ( -6.025 -0.131 0.529) 6.050 4.450 ( 0.907 1.863 -0.245) 2.087 4.713 ( -0.030 1.768 -8.511) 8.692 7.175 ( -1.405 -0.916 4.060) 4.393 7.363 ( 0.954 0.058 4.308) 4.413 7.444 ( -1.455 -0.334 -3.222) 3.551 7.698 ( 0.777 -0.319 -3.074) 3.186 8.049 ( -3.201 0.368 7.116) 7.811 8.408 ( -1.380 0.081 -4.243) 4.462 9.914 ( -0.009 0.260 7.514) 7.519 10.474 ( 0.240 0.366 -9.465) 9.475 14.426 ( 0.288 0.256 4.156) 4.174 14.688 ( -0.377 -0.934 -3.874) 4.003 ======================= Grid point 270 (86/125) ======================= q-point: (-0.33 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.477 ( -6.271 -13.246 18.961) 23.965 1.708 ( -9.319 4.438 7.715) 12.886 2.133 ( 0.312 -2.791 -6.469) 7.052 2.235 ( 2.374 -5.034 5.573) 7.876 2.263 ( 2.913 1.214 -4.930) 5.853 2.450 ( -8.718 -3.810 1.706) 9.666 2.566 ( -7.538 -4.024 -4.589) 9.699 2.846 ( 1.274 5.860 13.205) 14.502 2.970 ( 1.295 -3.805 -0.185) 4.023 3.116 ( 1.839 1.083 -5.946) 6.317 3.325 ( 2.520 0.015 -6.824) 7.274 3.490 ( -0.862 2.704 5.681) 6.351 3.702 ( 0.197 -2.117 5.636) 6.024 3.747 ( -2.583 5.079 -6.430) 8.591 3.808 ( 5.681 -0.691 -2.794) 6.369 3.955 ( -4.152 -1.120 1.533) 4.566 4.178 ( -2.439 -0.279 -3.345) 4.150 4.227 ( -4.932 0.544 -2.781) 5.688 4.457 ( 0.753 1.408 -0.282) 1.621 4.692 ( -0.167 2.761 -8.836) 9.258 7.159 ( -1.411 -1.351 3.976) 4.430 7.380 ( 0.788 -0.174 3.054) 3.159 7.421 ( -1.301 -0.223 -1.689) 2.144 7.716 ( 0.888 -0.455 -3.068) 3.227 7.981 ( -3.706 0.716 8.189) 9.017 8.380 ( -1.562 0.135 -4.627) 4.886 9.910 ( -0.104 0.417 7.567) 7.579 10.474 ( 0.169 0.564 -9.499) 9.517 14.428 ( 0.251 0.380 4.425) 4.449 14.693 ( -0.176 -1.408 -3.640) 3.907 ======================= Grid point 271 (87/125) ======================= q-point: (-0.22 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.412 ( -9.047 4.311 14.594) 17.704 1.561 ( -4.816 -11.127 24.083) 26.963 2.103 ( -4.072 -1.681 -8.353) 9.444 2.256 ( -1.911 -6.357 -0.240) 6.643 2.352 ( 1.024 -1.598 3.693) 4.153 2.400 ( -0.332 -3.858 -1.304) 4.086 2.517 ( 0.001 -1.766 -7.060) 7.278 2.828 ( 1.813 7.950 17.139) 18.980 3.032 ( 1.725 -3.574 4.100) 5.706 3.148 ( 2.967 -0.286 -7.072) 7.674 3.350 ( 0.406 0.113 -4.562) 4.582 3.465 ( 0.220 0.648 1.391) 1.551 3.646 ( -3.780 4.295 -2.102) 6.095 3.704 ( -2.055 -2.939 1.562) 3.912 3.827 ( -6.525 -1.885 0.629) 6.820 3.946 ( 4.516 0.527 0.157) 4.549 4.137 ( 0.762 3.023 -4.542) 5.509 4.196 ( -1.290 -1.815 -4.856) 5.342 4.445 ( -0.354 2.604 -1.024) 2.820 4.665 ( -0.261 2.634 -9.073) 9.451 7.151 ( -0.835 -1.537 3.954) 4.324 7.387 ( -0.386 -0.495 -1.776) 1.884 7.409 ( 0.023 0.165 3.687) 3.690 7.733 ( 0.567 -0.422 -3.037) 3.118 7.917 ( -2.507 0.962 9.359) 9.737 8.356 ( -0.987 0.105 -5.004) 5.102 9.904 ( -0.109 0.463 7.565) 7.580 10.471 ( 0.072 0.615 -9.569) 9.589 14.428 ( 0.138 0.381 4.947) 4.964 14.703 ( -0.030 -1.473 -3.436) 3.738 ======================= Grid point 272 (88/125) ======================= q-point: (-0.11 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.256 ( -0.000 6.372 16.756) 17.926 1.634 ( 0.000 -13.056 29.203) 31.989 2.073 ( 0.000 -0.933 -9.556) 9.601 2.280 ( 0.000 -5.418 -0.638) 5.456 2.387 ( 0.000 -2.643 7.103) 7.579 2.403 ( 0.000 -1.501 -3.830) 4.113 2.548 ( 0.000 -0.338 -7.143) 7.151 2.769 ( -0.000 9.565 20.408) 22.538 3.074 ( 0.000 -2.638 7.085) 7.560 3.210 ( 0.000 -3.098 -10.442) 10.892 3.344 ( -0.000 0.698 -1.035) 1.248 3.470 ( 0.000 -0.029 -2.646) 2.646 3.579 ( -0.000 1.353 -1.603) 2.097 3.696 ( 0.000 -1.626 0.816) 1.819 3.757 ( -0.000 1.144 1.776) 2.113 4.000 ( 0.000 -1.638 -0.618) 1.750 4.124 ( -0.000 4.069 -3.931) 5.657 4.205 ( 0.000 -4.391 -6.119) 7.532 4.409 ( -0.000 4.938 -2.503) 5.536 4.645 ( -0.000 1.475 -8.845) 8.967 7.155 ( 0.000 -1.268 4.000) 4.196 7.385 ( 0.000 -0.372 -2.952) 2.976 7.410 ( -0.000 0.144 5.440) 5.442 7.741 ( 0.000 -0.288 -3.005) 3.019 7.886 ( -0.000 0.825 10.030) 10.064 8.346 ( -0.000 0.071 -5.208) 5.209 9.900 ( -0.000 0.371 7.507) 7.516 10.467 ( -0.000 0.491 -9.640) 9.652 14.427 ( -0.000 0.281 5.475) 5.482 14.714 ( 0.000 -1.133 -3.344) 3.530 ======================= Grid point 275 (89/125) ======================= q-point: ( 0.22 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.669 ( -15.809 -0.000 6.369) 17.043 1.766 ( 2.157 0.000 6.059) 6.432 2.063 ( 6.462 0.000 6.290) 9.018 2.184 ( -4.034 -0.000 -3.600) 5.406 2.412 ( 3.387 0.000 -0.711) 3.461 2.509 ( -8.230 -0.000 8.387) 11.751 2.861 ( 2.752 0.000 6.529) 7.085 2.929 ( 8.819 0.000 -2.276) 9.108 3.060 ( 1.031 0.000 -1.922) 2.181 3.078 ( 8.041 0.000 -5.953) 10.005 3.319 ( -2.194 -0.000 1.208) 2.505 3.372 ( -11.599 -0.000 -2.394) 11.843 3.442 ( -5.621 -0.000 -3.687) 6.722 3.676 ( 5.206 0.000 0.157) 5.208 3.841 ( 6.324 0.000 -2.893) 6.955 4.144 ( -4.785 -0.000 -10.890) 11.895 4.212 ( 0.833 0.000 5.365) 5.430 4.363 ( 0.475 0.000 2.792) 2.832 4.472 ( 4.704 0.000 -2.780) 5.464 4.692 ( 1.459 0.000 -7.977) 8.109 7.197 ( -0.344 -0.000 4.158) 4.172 7.362 ( -0.500 -0.000 5.329) 5.352 7.460 ( 0.391 0.000 -3.632) 3.653 7.692 ( -0.666 -0.000 -3.005) 3.078 8.088 ( 1.624 0.000 6.430) 6.631 8.422 ( 0.660 0.000 -3.762) 3.819 9.911 ( 0.253 0.000 7.315) 7.320 10.467 ( 0.269 0.000 -9.542) 9.546 14.420 ( 0.115 0.000 4.656) 4.657 14.702 ( -0.743 -0.000 -3.989) 4.057 ======================= Grid point 276 (90/125) ======================= q-point: ( 0.33 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.428 ( -13.139 -4.662 8.271) 16.210 1.801 ( 0.954 -2.317 5.154) 5.731 2.102 ( 0.619 5.181 -3.856) 6.488 2.173 ( 1.272 -2.638 -3.234) 4.363 2.347 ( -7.409 2.418 6.513) 10.156 2.470 ( 2.697 -0.418 1.911) 3.332 2.888 ( -0.372 0.182 4.430) 4.449 2.977 ( -4.722 0.233 -2.929) 5.562 3.087 ( -7.991 1.627 3.881) 9.031 3.139 ( -1.181 -2.057 -0.931) 2.548 3.206 ( -0.544 1.332 -6.408) 6.567 3.242 ( 3.758 -3.782 -0.390) 5.346 3.531 ( 9.492 1.103 -4.949) 10.761 3.762 ( 4.874 1.539 1.913) 5.458 3.936 ( 4.013 0.996 -2.246) 4.705 4.035 ( -6.705 -1.041 -10.989) 12.915 4.198 ( -2.906 -0.367 6.098) 6.765 4.370 ( -0.118 -0.679 3.505) 3.572 4.504 ( -0.387 0.998 -3.187) 3.362 4.719 ( 1.455 -0.021 -7.758) 7.894 7.184 ( -1.174 -0.225 4.056) 4.229 7.358 ( 0.254 0.257 5.038) 5.050 7.457 ( -0.824 -0.191 -3.996) 4.085 7.686 ( 0.042 -0.024 -3.002) 3.002 8.093 ( -1.066 0.071 6.387) 6.476 8.424 ( -0.434 -0.045 -3.873) 3.898 9.915 ( 0.211 0.026 7.456) 7.460 10.473 ( 0.395 0.044 -9.462) 9.471 14.423 ( 0.324 0.029 4.110) 4.123 14.688 ( -0.913 -0.112 -4.031) 4.134 ======================= Grid point 277 (91/125) ======================= q-point: (-0.56 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.297 ( -8.178 -9.046 10.456) 16.064 1.829 ( -0.930 -3.021 4.070) 5.153 2.098 ( 2.964 2.094 -7.249) 8.107 2.157 ( -3.825 1.557 -1.191) 4.298 2.254 ( -2.371 -1.925 2.472) 3.929 2.508 ( 0.330 0.250 1.858) 1.904 2.723 ( -16.282 -0.463 -0.958) 16.317 2.884 ( -5.700 -3.878 0.300) 6.900 2.965 ( -1.354 2.779 12.075) 12.464 3.113 ( 0.186 0.850 -10.077) 10.115 3.273 ( 5.006 1.349 -6.824) 8.570 3.395 ( 6.779 -4.755 3.991) 9.192 3.678 ( 7.717 1.537 -3.775) 8.727 3.804 ( 1.359 4.088 5.104) 6.679 3.900 ( -3.463 2.250 -10.538) 11.319 3.983 ( -1.985 0.695 1.966) 2.879 4.150 ( -3.134 -3.889 1.001) 5.094 4.347 ( -3.880 -0.131 2.092) 4.410 4.473 ( -0.995 0.933 -1.809) 2.266 4.738 ( 1.128 1.193 -7.754) 7.926 7.161 ( -1.767 -0.679 3.925) 4.358 7.367 ( 0.963 0.341 4.422) 4.538 7.437 ( -1.614 -0.439 -3.910) 4.253 7.694 ( 0.631 -0.196 -3.060) 3.130 8.054 ( -2.972 0.269 6.975) 7.586 8.408 ( -1.339 -0.010 -4.232) 4.439 9.918 ( 0.126 0.166 7.638) 7.641 10.479 ( 0.412 0.236 -9.393) 9.405 14.430 ( 0.440 0.185 3.675) 3.705 14.674 ( -0.859 -0.633 -3.908) 4.051 ======================= Grid point 278 (92/125) ======================= q-point: (-0.44 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.275 ( -3.818 -10.151 14.615) 18.199 1.778 ( -6.021 2.770 4.153) 7.822 2.095 ( -2.108 -1.617 -2.969) 3.984 2.148 ( -1.058 -4.718 2.184) 5.306 2.267 ( 3.749 -1.044 -8.099) 8.985 2.410 ( -11.387 -0.970 3.894) 12.073 2.501 ( -8.073 -3.300 -4.230) 9.693 2.876 ( 0.769 -4.835 3.315) 5.912 2.942 ( 0.998 3.746 8.983) 9.783 3.122 ( 0.725 -0.147 -8.845) 8.876 3.338 ( 3.598 1.599 -6.957) 7.994 3.514 ( 3.254 -1.115 6.231) 7.118 3.701 ( -4.255 2.271 3.418) 5.911 3.789 ( 1.539 -1.195 -2.141) 2.895 3.838 ( -2.265 5.877 -4.996) 8.040 3.940 ( -0.885 -0.539 2.613) 2.811 4.160 ( 0.758 -2.094 -2.227) 3.149 4.248 ( -5.068 1.592 -1.300) 5.469 4.464 ( -0.311 -0.248 0.550) 0.679 4.739 ( 0.699 2.613 -8.047) 8.489 7.137 ( -1.783 -1.226 3.807) 4.379 7.381 ( 0.698 0.297 2.184) 2.312 7.414 ( -1.217 -0.571 -1.874) 2.306 7.709 ( 0.804 -0.399 -3.100) 3.227 7.993 ( -3.367 0.631 7.909) 8.619 8.381 ( -1.578 0.046 -4.621) 4.883 9.917 ( 0.020 0.362 7.776) 7.784 10.482 ( 0.312 0.483 -9.371) 9.389 14.435 ( 0.383 0.403 3.536) 3.580 14.669 ( -0.583 -1.323 -3.686) 3.959 ======================= Grid point 279 (93/125) ======================= q-point: (-0.33 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.316 ( -0.831 -9.824 20.138) 22.422 1.584 ( -9.362 8.181 9.239) 15.490 2.060 ( -5.070 -3.573 -7.038) 9.381 2.146 ( -2.384 -6.862 1.145) 7.354 2.301 ( -2.813 -4.542 8.037) 9.650 2.361 ( 1.629 -1.033 -5.760) 6.074 2.458 ( 0.847 -5.096 -10.936) 12.094 2.922 ( 1.801 3.903 9.765) 10.670 2.957 ( 0.969 -5.278 4.648) 7.100 3.137 ( 0.655 -1.018 -8.690) 8.774 3.367 ( 1.303 1.852 -5.253) 5.720 3.517 ( -0.062 4.970 7.820) 9.266 3.636 ( -3.416 -3.497 4.751) 6.817 3.742 ( -2.228 5.626 -6.194) 8.659 3.781 ( -4.376 -3.018 -0.368) 5.329 3.955 ( 2.124 0.351 2.047) 2.971 4.180 ( -0.096 2.203 -3.831) 4.420 4.195 ( 1.388 1.003 -3.651) 4.033 4.455 ( -1.019 -0.720 1.367) 1.851 4.720 ( 0.184 3.653 -8.582) 9.329 7.123 ( -1.081 -1.704 3.763) 4.270 7.380 ( -0.617 -0.380 -3.166) 3.248 7.411 ( 0.304 0.055 3.730) 3.742 7.726 ( 0.552 -0.516 -3.104) 3.195 7.934 ( -2.251 1.055 8.893) 9.233 8.357 ( -1.027 0.062 -4.929) 5.035 9.913 ( -0.038 0.524 7.811) 7.828 10.482 ( 0.149 0.677 -9.411) 9.436 14.436 ( 0.199 0.533 3.798) 3.841 14.675 ( -0.234 -1.805 -3.486) 3.933 ======================= Grid point 280 (94/125) ======================= q-point: (-0.22 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.395 ( -0.000 10.202 13.413) 16.852 1.411 ( 0.000 -12.625 24.960) 27.971 2.038 ( 0.000 -3.608 -7.362) 8.199 2.179 ( 0.000 -6.591 -0.866) 6.648 2.326 ( 0.000 -4.779 7.631) 9.004 2.370 ( 0.000 -2.092 -4.575) 5.031 2.525 ( 0.000 -2.991 -11.527) 11.909 2.902 ( -0.000 5.621 13.090) 14.246 3.008 ( 0.000 -5.203 7.351) 9.006 3.163 ( 0.000 -2.461 -10.747) 11.026 3.364 ( -0.000 1.694 -3.296) 3.706 3.478 ( -0.000 2.964 5.355) 6.121 3.616 ( 0.000 -0.419 5.605) 5.621 3.688 ( -0.000 2.778 -6.983) 7.515 3.749 ( 0.000 -1.815 1.009) 2.076 3.981 ( 0.000 -0.647 1.059) 1.241 4.171 ( 0.000 -0.044 -5.076) 5.076 4.192 ( -0.000 3.943 -4.561) 6.029 4.448 ( -0.000 0.061 0.986) 0.988 4.690 ( -0.000 3.784 -9.044) 9.804 7.128 ( 0.000 -1.866 3.822) 4.253 7.377 ( 0.000 -0.550 -3.646) 3.687 7.413 ( -0.000 0.231 4.849) 4.855 7.735 ( 0.000 -0.502 -3.098) 3.138 7.904 ( -0.000 1.222 9.535) 9.613 8.347 ( -0.000 0.066 -5.100) 5.100 9.908 ( -0.000 0.565 7.730) 7.750 10.477 ( -0.000 0.731 -9.491) 9.519 14.433 ( -0.000 0.509 4.366) 4.396 14.689 ( 0.000 -1.844 -3.395) 3.864 ======================= Grid point 285 (95/125) ======================= q-point: (-0.67 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.221 ( -7.580 -0.000 8.855) 11.656 1.797 ( -0.251 -0.000 5.944) 5.949 2.120 ( -0.210 -0.000 -10.142) 10.145 2.170 ( -1.546 -0.000 -4.700) 4.948 2.236 ( -4.665 -0.000 5.949) 7.560 2.511 ( 0.769 0.000 0.911) 1.192 2.723 ( -16.850 -0.000 -0.013) 16.850 2.845 ( -7.588 -0.000 1.050) 7.661 2.992 ( 0.101 0.000 13.000) 13.001 3.121 ( -0.485 -0.000 -11.018) 11.029 3.301 ( 4.645 0.000 -9.013) 10.140 3.337 ( 8.549 0.000 6.585) 10.791 3.691 ( 7.122 0.000 -4.312) 8.326 3.836 ( 1.436 0.000 4.120) 4.363 3.913 ( -4.669 -0.000 -10.668) 11.645 4.017 ( 4.090 0.000 -1.450) 4.339 4.097 ( -7.490 -0.000 6.017) 9.608 4.346 ( -2.963 -0.000 2.696) 4.006 4.480 ( -1.840 -0.000 -2.568) 3.159 4.748 ( 1.614 0.000 -7.364) 7.539 7.156 ( -1.889 -0.000 3.858) 4.296 7.371 ( 0.992 0.000 4.715) 4.818 7.433 ( -1.718 -0.000 -4.426) 4.748 7.692 ( 0.569 0.000 -3.044) 3.097 8.056 ( -2.888 -0.000 6.899) 7.479 8.408 ( -1.318 -0.000 -4.207) 4.408 9.919 ( 0.180 0.000 7.688) 7.690 10.481 ( 0.479 0.000 -9.365) 9.377 14.431 ( 0.511 0.000 3.488) 3.526 14.669 ( -1.062 -0.000 -3.921) 4.062 ======================= Grid point 287 (96/125) ======================= q-point: (-0.56 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.166 ( -0.847 -3.217 8.539) 9.164 1.787 ( -1.827 -0.739 5.410) 5.758 2.081 ( -4.371 -0.549 1.795) 4.757 2.103 ( -5.022 -0.746 -6.153) 7.977 2.242 ( 3.730 -1.317 -7.967) 8.895 2.413 ( -15.295 0.771 3.275) 15.661 2.466 ( -6.421 -1.150 -2.878) 7.130 2.802 ( 0.751 -2.990 4.871) 5.765 2.999 ( 1.046 2.244 9.793) 10.101 3.117 ( -0.224 -0.330 -11.038) 11.045 3.366 ( 3.524 1.342 -7.988) 8.834 3.477 ( 5.377 -2.108 6.006) 8.332 3.743 ( -3.558 2.071 -1.156) 4.276 3.770 ( -2.667 -1.147 -1.555) 3.293 3.918 ( 1.250 1.930 -2.531) 3.419 3.949 ( -4.567 2.501 4.685) 7.005 4.114 ( 4.225 -2.807 -1.325) 5.242 4.269 ( -4.487 0.721 -0.562) 4.579 4.459 ( -1.002 -0.233 0.808) 1.308 4.769 ( 1.144 1.003 -7.365) 7.520 7.122 ( -1.977 -0.489 3.679) 4.205 7.389 ( 0.830 0.512 2.736) 2.905 7.403 ( -1.379 -0.606 -3.107) 3.452 7.704 ( 0.731 -0.161 -3.096) 3.185 8.000 ( -3.164 0.254 7.694) 8.324 8.382 ( -1.574 -0.001 -4.582) 4.845 9.921 ( 0.103 0.142 7.915) 7.917 10.488 ( 0.402 0.187 -9.288) 9.299 14.440 ( 0.505 0.185 2.971) 3.019 14.653 ( -0.890 -0.553 -3.712) 3.857 ======================= Grid point 288 (97/125) ======================= q-point: (-0.44 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.208 ( 1.699 -3.314 10.554) 11.192 1.709 ( -5.100 6.084 5.865) 9.871 2.001 ( -6.615 -3.025 -6.040) 9.454 2.041 ( -3.198 -5.472 2.665) 6.875 2.225 ( -5.678 -4.126 9.561) 11.860 2.343 ( 4.116 -1.821 -12.549) 13.332 2.387 ( -2.558 -2.216 -7.575) 8.297 2.864 ( 1.660 -4.683 6.707) 8.347 2.988 ( 0.561 3.562 7.203) 8.055 3.118 ( -0.279 -1.282 -10.189) 10.274 3.397 ( 1.205 1.491 -7.511) 7.752 3.545 ( 0.601 -2.283 5.192) 5.703 3.635 ( -3.354 3.768 4.844) 6.994 3.737 ( -3.577 -2.253 0.137) 4.230 3.831 ( -2.607 4.826 -3.141) 6.321 3.959 ( 1.626 0.196 3.046) 3.458 4.192 ( 0.179 -0.569 -2.372) 2.446 4.221 ( 2.670 1.695 -2.968) 4.338 4.439 ( -1.729 -0.913 2.870) 3.473 4.770 ( 0.489 2.239 -7.718) 8.051 7.099 ( -1.248 -1.085 3.584) 3.947 7.375 ( -0.993 -0.209 -4.418) 4.533 7.411 ( 0.703 0.020 3.813) 3.877 7.718 ( 0.507 -0.363 -3.118) 3.180 7.949 ( -2.037 0.678 8.467) 8.734 8.358 ( -1.048 0.007 -4.846) 4.958 9.920 ( 0.025 0.341 8.034) 8.041 10.491 ( 0.213 0.429 -9.270) 9.283 14.444 ( 0.285 0.446 2.818) 2.867 14.649 ( -0.452 -1.292 -3.516) 3.773 ======================= Grid point 289 (98/125) ======================= q-point: (-0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.260 ( 0.000 -5.407 15.308) 16.234 1.570 ( -0.000 10.651 9.298) 14.139 1.964 ( 0.000 -4.706 -4.777) 6.706 2.069 ( 0.000 -6.917 -1.485) 7.074 2.235 ( 0.000 -6.286 10.398) 12.151 2.348 ( 0.000 -0.531 -4.817) 4.846 2.448 ( 0.000 -5.688 -16.485) 17.438 2.918 ( 0.000 -5.373 8.287) 9.877 2.966 ( -0.000 3.293 7.138) 7.861 3.129 ( 0.000 -1.796 -10.674) 10.824 3.393 ( -0.000 1.593 -6.323) 6.520 3.560 ( -0.000 1.943 7.520) 7.767 3.574 ( -0.000 0.570 5.353) 5.383 3.715 ( 0.000 -2.004 1.333) 2.407 3.767 ( -0.000 5.390 -5.438) 7.656 3.976 ( 0.000 -0.145 2.732) 2.736 4.182 ( -0.000 0.674 -3.194) 3.264 4.247 ( -0.000 2.685 -4.923) 5.608 4.430 ( 0.000 -1.706 3.729) 4.101 4.751 ( -0.000 3.295 -8.163) 8.803 7.099 ( 0.000 -1.572 3.614) 3.941 7.369 ( 0.000 -0.465 -4.415) 4.439 7.417 ( -0.000 0.213 4.177) 4.182 7.726 ( 0.000 -0.499 -3.131) 3.170 7.923 ( -0.000 1.045 8.963) 9.024 8.348 ( -0.000 0.016 -4.976) 4.976 9.917 ( -0.000 0.495 7.993) 8.009 10.489 ( -0.000 0.621 -9.320) 9.341 14.443 ( -0.000 0.582 3.146) 3.200 14.658 ( 0.000 -1.785 -3.434) 3.871 ======================= Grid point 296 (99/125) ======================= q-point: (-0.56 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.187 ( 3.171 0.000 4.872) 5.813 1.760 ( -1.199 -0.000 5.232) 5.367 1.975 ( -6.824 -0.000 -6.362) 9.329 1.992 ( -5.365 -0.000 3.116) 6.204 2.188 ( -8.099 -0.000 10.045) 12.903 2.321 ( 4.504 0.000 -16.019) 16.640 2.376 ( -3.404 -0.000 -4.248) 5.444 2.822 ( 1.973 0.000 7.926) 8.168 3.024 ( 0.666 0.000 8.148) 8.176 3.103 ( -0.866 -0.000 -12.120) 12.150 3.410 ( 0.944 0.000 -8.511) 8.563 3.520 ( 0.016 0.000 4.063) 4.063 3.679 ( -2.268 -0.000 3.654) 4.301 3.711 ( -3.373 -0.000 0.016) 3.373 3.876 ( -2.863 -0.000 -1.002) 3.033 3.961 ( 1.471 0.000 3.219) 3.539 4.183 ( 1.392 0.000 -1.745) 2.232 4.236 ( 2.159 0.000 -2.559) 3.348 4.431 ( -1.948 -0.000 3.390) 3.910 4.789 ( 0.582 0.000 -7.381) 7.404 7.090 ( -1.305 -0.000 3.511) 3.745 7.373 ( -1.165 -0.000 -4.895) 5.032 7.411 ( 0.882 0.000 3.832) 3.933 7.715 ( 0.484 0.000 -3.110) 3.147 7.955 ( -1.957 -0.000 8.291) 8.519 8.358 ( -1.053 -0.000 -4.808) 4.922 9.923 ( 0.050 0.000 8.124) 8.124 10.495 ( 0.237 0.000 -9.215) 9.218 14.448 ( 0.335 0.000 2.437) 2.460 14.638 ( -0.555 -0.000 -3.524) 3.568 ======================= Grid point 298 (100/125) ======================= q-point: (-0.44 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.223 ( 0.000 -0.231 5.256) 5.261 1.719 ( -0.000 6.488 5.435) 8.464 1.910 ( 0.000 -1.336 -4.448) 4.645 1.961 ( 0.000 -5.671 0.257) 5.677 2.141 ( 0.000 -3.981 12.241) 12.872 2.346 ( -0.000 0.077 -4.650) 4.651 2.376 ( 0.000 -2.436 -17.513) 17.681 2.851 ( 0.000 -2.358 9.125) 9.425 3.018 ( -0.000 2.619 6.421) 6.935 3.101 ( 0.000 -1.576 -11.449) 11.557 3.411 ( -0.000 0.617 -8.447) 8.470 3.516 ( 0.000 -1.893 3.187) 3.707 3.649 ( -0.000 3.377 5.119) 6.133 3.687 ( 0.000 -1.532 1.992) 2.513 3.841 ( -0.000 2.888 -2.377) 3.740 3.975 ( 0.000 -0.016 3.823) 3.823 4.183 ( 0.000 -0.315 -1.836) 1.863 4.277 ( -0.000 0.939 -5.073) 5.159 4.408 ( 0.000 -0.709 5.669) 5.713 4.789 ( -0.000 1.208 -7.549) 7.646 7.081 ( 0.000 -0.605 3.476) 3.528 7.363 ( 0.000 -0.179 -4.905) 4.908 7.419 ( -0.000 0.087 3.736) 3.737 7.720 ( 0.000 -0.212 -3.114) 3.122 7.935 ( -0.000 0.407 8.582) 8.592 8.348 ( 0.000 -0.005 -4.893) 4.893 9.923 ( -0.000 0.195 8.171) 8.173 10.496 ( -0.000 0.239 -9.208) 9.211 14.450 ( -0.000 0.290 2.368) 2.386 14.636 ( 0.000 -0.772 -3.446) 3.532 ======================= Grid point 340 (101/125) ======================= q-point: ( 0.00 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.545 ( 0.000 0.000 16.006) 16.006 1.841 ( 0.000 0.000 -13.398) 13.398 2.310 ( 0.000 0.000 21.813) 21.813 2.324 ( 0.000 0.000 0.565) 0.565 2.355 ( 0.000 0.000 -2.369) 2.369 2.422 ( 0.000 0.000 -0.673) 0.673 2.489 ( 0.000 0.000 2.403) 2.403 2.824 ( 0.000 0.000 -17.502) 17.502 3.228 ( 0.000 0.000 5.683) 5.683 3.312 ( 0.000 0.000 -2.645) 2.645 3.363 ( 0.000 0.000 26.320) 26.320 3.428 ( 0.000 0.000 0.379) 0.379 3.477 ( 0.000 0.000 -2.990) 2.990 3.768 ( 0.000 0.000 1.542) 1.542 3.774 ( 0.000 0.000 0.878) 0.878 3.907 ( 0.000 0.000 -24.208) 24.208 4.005 ( 0.000 0.000 -0.172) 0.172 4.022 ( 0.000 0.000 -1.992) 1.992 4.392 ( 0.000 0.000 4.831) 4.831 4.498 ( 0.000 0.000 -5.805) 5.805 7.248 ( 0.000 0.000 4.059) 4.059 7.325 ( 0.000 0.000 -3.541) 3.541 7.535 ( 0.000 0.000 6.627) 6.627 7.659 ( 0.000 0.000 -5.399) 5.399 8.072 ( 0.000 0.000 8.731) 8.731 8.227 ( 0.000 0.000 -6.709) 6.709 10.065 ( 0.000 0.000 9.212) 9.212 10.261 ( 0.000 0.000 -10.141) 10.141 14.542 ( 0.000 0.000 5.618) 5.618 14.645 ( 0.000 0.000 -4.532) 4.532 ======================= Grid point 341 (102/125) ======================= q-point: ( 0.11 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.629 ( 7.656 -1.606 14.013) 16.049 1.891 ( 4.555 -0.540 -11.687) 12.555 2.226 ( -1.641 6.160 12.727) 14.234 2.314 ( -2.054 3.692 -1.644) 4.534 2.395 ( 3.235 4.264 5.192) 7.457 2.446 ( 3.346 2.765 -1.213) 4.507 2.490 ( 0.882 -2.973 5.517) 6.329 2.817 ( -0.364 0.945 -16.462) 16.493 3.158 ( -5.868 0.473 3.986) 7.109 3.207 ( -8.015 -0.392 2.178) 8.315 3.363 ( 0.389 3.519 14.193) 14.628 3.481 ( 1.269 -6.422 7.300) 9.805 3.494 ( 1.775 -0.033 -4.416) 4.760 3.831 ( -1.471 1.430 -9.392) 9.613 3.840 ( 6.868 2.247 2.650) 7.696 3.890 ( 4.552 -3.707 -3.243) 6.706 3.998 ( -0.875 0.295 -4.521) 4.614 4.023 ( 0.006 -1.804 -6.498) 6.744 4.407 ( 0.630 -1.950 4.108) 4.591 4.504 ( 0.398 -0.555 -5.558) 5.600 7.252 ( 0.708 0.620 4.123) 4.229 7.331 ( 0.827 0.475 -3.647) 3.769 7.530 ( -0.572 0.148 6.589) 6.616 7.654 ( -0.572 0.199 -5.410) 5.444 8.090 ( 1.863 -0.208 8.424) 8.630 8.239 ( 1.373 -0.099 -6.499) 6.643 10.066 ( 0.083 -0.272 9.193) 9.198 10.262 ( 0.020 -0.296 -10.113) 10.118 14.539 ( -0.237 0.277 5.528) 5.540 14.641 ( -0.216 0.506 -4.543) 4.576 ======================= Grid point 342 (103/125) ======================= q-point: ( 0.22 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.783 ( 6.818 -1.601 10.173) 12.350 1.965 ( 2.633 0.175 -5.580) 6.172 2.150 ( -0.052 10.956 5.631) 12.319 2.207 ( -6.354 3.773 -1.052) 7.464 2.398 ( 3.369 2.905 8.466) 9.563 2.520 ( 7.648 4.693 -2.817) 9.405 2.569 ( 6.163 -0.449 4.212) 7.479 2.806 ( 0.221 0.323 -13.816) 13.822 3.055 ( -5.362 -0.412 3.313) 6.316 3.087 ( -6.799 -2.727 0.554) 7.347 3.332 ( -0.207 3.844 10.830) 11.494 3.525 ( 2.282 0.869 -4.377) 5.012 3.566 ( 1.716 -5.832 4.059) 7.310 3.732 ( -7.127 -1.681 -6.392) 9.720 3.846 ( -4.423 0.807 5.083) 6.786 3.982 ( -0.106 0.248 -5.513) 5.520 4.074 ( 7.632 -1.537 -2.865) 8.296 4.112 ( 10.532 -1.261 -3.519) 11.176 4.435 ( 0.257 -2.486 3.122) 3.999 4.519 ( 0.552 -1.028 -5.311) 5.437 7.263 ( 1.122 0.857 4.277) 4.504 7.345 ( 1.292 0.709 -3.866) 4.138 7.514 ( -0.963 0.291 6.475) 6.553 7.637 ( -0.969 0.367 -5.441) 5.538 8.135 ( 2.877 -0.271 7.665) 8.191 8.273 ( 2.134 -0.141 -5.982) 6.353 10.071 ( 0.108 -0.414 9.148) 9.158 10.266 ( 0.018 -0.449 -10.045) 10.055 14.530 ( -0.357 0.411 5.291) 5.319 14.630 ( -0.336 0.782 -4.561) 4.640 ======================= Grid point 343 (104/125) ======================= q-point: ( 0.33 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.867 ( 2.438 0.987 7.187) 7.653 1.974 ( -1.256 0.953 -0.312) 1.607 2.019 ( -3.752 9.297 3.324) 10.562 2.098 ( -2.297 2.512 -4.478) 5.625 2.456 ( 4.038 1.429 10.011) 10.889 2.589 ( 3.378 4.088 -1.077) 5.411 2.721 ( 10.145 0.632 -0.501) 10.177 2.847 ( 4.404 -1.398 -10.635) 11.595 2.988 ( -3.131 -2.450 3.340) 5.192 3.019 ( -2.419 -1.339 -1.050) 2.957 3.299 ( -0.148 3.465 9.385) 10.005 3.499 ( -5.851 0.684 -6.106) 8.484 3.606 ( -3.013 0.229 1.099) 3.215 3.660 ( -0.432 -2.437 -3.303) 4.127 3.779 ( -1.784 -3.232 6.233) 7.245 3.950 ( -2.837 -0.232 -9.450) 9.869 4.223 ( 7.375 -0.215 3.726) 8.266 4.302 ( 8.895 -1.074 -3.515) 9.625 4.452 ( -0.259 -1.776 3.032) 3.524 4.537 ( 0.458 -0.987 -5.734) 5.837 7.276 ( 1.013 0.667 4.436) 4.599 7.362 ( 1.133 0.627 -3.984) 4.189 7.494 ( -0.920 0.310 6.262) 6.337 7.616 ( -0.946 0.376 -5.482) 5.576 8.187 ( 2.553 -0.184 6.840) 7.303 8.311 ( 1.907 -0.111 -5.422) 5.749 10.076 ( 0.077 -0.361 9.103) 9.111 10.269 ( 0.003 -0.391 -9.972) 9.980 14.521 ( -0.309 0.346 5.008) 5.029 14.618 ( -0.302 0.696 -4.562) 4.625 ======================= Grid point 344 (105/125) ======================= q-point: ( 0.44 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.867 ( 1.443 4.688 3.545) 6.052 1.892 ( -4.432 -1.071 0.669) 4.609 1.960 ( 0.054 1.705 4.888) 5.177 2.075 ( 0.163 0.529 -6.117) 6.142 2.500 ( 1.811 0.468 9.102) 9.292 2.584 ( -0.364 1.530 1.824) 2.409 2.832 ( 1.619 -0.511 -1.503) 2.267 2.925 ( 0.946 -1.346 -9.305) 9.449 3.015 ( 4.553 -0.250 2.217) 5.071 3.053 ( 4.869 -0.163 -1.376) 5.062 3.267 ( -0.941 1.849 4.631) 5.074 3.362 ( -7.362 -0.497 -4.092) 8.437 3.505 ( -4.366 0.922 8.346) 9.463 3.697 ( 1.116 -0.861 -5.036) 5.229 3.825 ( 3.312 -1.391 -1.278) 3.813 3.894 ( -3.746 -0.320 -7.006) 7.951 4.315 ( 2.732 -0.068 6.588) 7.132 4.419 ( 3.414 -0.409 -2.821) 4.447 4.458 ( -0.200 -0.625 2.794) 2.870 4.549 ( 0.200 -0.364 -6.837) 6.850 7.285 ( 0.405 0.240 4.526) 4.551 7.372 ( 0.432 0.257 -3.886) 3.919 7.480 ( -0.372 0.133 5.982) 5.995 7.602 ( -0.399 0.161 -5.516) 5.533 8.221 ( 1.014 -0.058 6.323) 6.404 8.336 ( 0.761 -0.040 -5.073) 5.130 10.079 ( 0.026 -0.142 9.077) 9.078 10.272 ( -0.002 -0.154 -9.927) 9.928 14.515 ( -0.121 0.133 4.814) 4.818 14.610 ( -0.121 0.277 -4.551) 4.561 ======================= Grid point 350 (106/125) ======================= q-point: ( 0.11 0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.768 ( 7.456 0.000 10.778) 13.105 1.964 ( 3.128 0.000 -7.274) 7.918 2.212 ( -3.980 -0.000 2.850) 4.895 2.276 ( -4.082 -0.000 -3.490) 5.371 2.427 ( 0.888 0.000 19.381) 19.401 2.558 ( 7.897 0.000 -0.645) 7.923 2.563 ( 7.814 0.000 -0.526) 7.832 2.809 ( -0.774 -0.000 -14.469) 14.489 3.052 ( -8.330 -0.000 2.500) 8.697 3.060 ( -4.796 -0.000 0.196) 4.800 3.373 ( -1.061 -0.000 18.091) 18.123 3.496 ( 3.525 0.000 1.099) 3.692 3.545 ( 3.995 0.000 -3.493) 5.307 3.712 ( -8.766 -0.000 -9.546) 12.960 3.855 ( -6.027 -0.000 3.857) 7.156 3.986 ( 0.184 0.000 -7.812) 7.814 4.061 ( 8.757 0.000 -2.392) 9.078 4.101 ( 10.948 0.000 -2.996) 11.350 4.413 ( 0.796 0.000 4.285) 4.358 4.511 ( 0.683 0.000 -5.647) 5.688 7.270 ( 0.935 0.000 4.253) 4.354 7.351 ( 1.190 0.000 -3.790) 3.973 7.517 ( -0.964 -0.000 6.580) 6.650 7.640 ( -0.980 -0.000 -5.427) 5.514 8.133 ( 2.941 0.000 7.743) 8.283 8.271 ( 2.156 0.000 -6.011) 6.386 10.068 ( 0.168 0.000 9.107) 9.109 10.262 ( 0.083 0.000 -10.057) 10.057 14.534 ( -0.422 -0.000 5.501) 5.517 14.637 ( -0.445 -0.000 -4.658) 4.680 ======================= Grid point 351 (107/125) ======================= q-point: ( 0.22 0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.862 ( 3.005 -0.459 7.750) 8.325 1.978 ( -3.048 0.011 -1.479) 3.388 2.104 ( -5.255 0.837 2.100) 5.721 2.169 ( -5.067 4.600 -3.721) 7.790 2.469 ( 2.879 0.316 14.180) 14.472 2.661 ( 2.161 3.748 -1.299) 4.517 2.727 ( 9.480 -0.446 -1.463) 9.603 2.823 ( 4.166 -1.141 -10.508) 11.360 2.955 ( -1.965 -1.070 3.248) 3.944 3.006 ( -1.240 -0.478 -2.126) 2.507 3.343 ( -1.241 1.517 11.484) 11.650 3.520 ( -7.817 1.450 -3.131) 8.545 3.593 ( 2.831 -1.122 -0.695) 3.123 3.618 ( -0.759 -1.991 -1.944) 2.884 3.747 ( -3.175 -0.854 4.887) 5.890 3.948 ( -3.271 -0.017 -13.822) 14.204 4.221 ( 7.829 -0.032 3.442) 8.553 4.288 ( 9.082 -0.566 -3.114) 9.618 4.430 ( 0.718 -0.763 4.063) 4.196 4.528 ( 1.048 -0.248 -5.818) 5.917 7.283 ( 0.616 0.218 4.451) 4.499 7.369 ( 0.908 0.259 -4.062) 4.171 7.498 ( -1.002 0.137 6.482) 6.560 7.621 ( -1.035 0.173 -5.442) 5.543 8.185 ( 2.661 -0.077 6.904) 7.399 8.309 ( 1.950 -0.054 -5.428) 5.768 10.072 ( 0.224 -0.144 9.053) 9.057 10.265 ( 0.164 -0.156 -9.987) 9.990 14.525 ( -0.459 0.140 5.274) 5.296 14.626 ( -0.582 0.272 -4.694) 4.737 ======================= Grid point 352 (108/125) ======================= q-point: ( 0.33 0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.846 ( -8.796 -2.036 6.502) 11.126 1.897 ( -0.566 -1.121 3.402) 3.627 2.031 ( -3.105 4.914 -0.700) 5.855 2.085 ( -0.633 0.384 -5.487) 5.537 2.505 ( 1.362 0.214 9.046) 9.150 2.599 ( -4.513 0.189 1.125) 4.655 2.841 ( 3.565 1.398 -1.858) 4.257 2.911 ( 2.912 -0.414 -8.177) 8.690 3.016 ( 5.384 0.286 2.969) 6.155 3.053 ( 6.357 0.013 -0.786) 6.405 3.302 ( -2.978 2.147 2.003) 4.183 3.353 ( -7.197 -0.711 -2.919) 7.799 3.508 ( -6.825 -0.293 9.626) 11.803 3.681 ( 3.203 -0.863 -2.234) 3.999 3.804 ( 5.184 -1.041 -1.574) 5.517 3.886 ( -3.617 -0.489 -10.642) 11.251 4.317 ( 3.040 0.241 5.538) 6.322 4.410 ( 3.950 -0.727 -3.244) 5.163 4.448 ( 0.625 -0.424 3.692) 3.769 4.548 ( 1.088 0.144 -6.380) 6.473 7.287 ( -0.112 0.002 4.583) 4.585 7.376 ( 0.076 0.215 -4.179) 4.186 7.482 ( -0.562 0.118 6.256) 6.282 7.605 ( -0.591 0.179 -5.469) 5.504 8.220 ( 1.115 -0.040 6.334) 6.431 8.335 ( 0.811 -0.049 -5.056) 5.121 10.077 ( 0.248 -0.096 9.055) 9.059 10.270 ( 0.241 -0.101 -9.935) 9.939 14.517 ( -0.333 0.088 4.943) 4.955 14.614 ( -0.557 0.180 -4.618) 4.655 ======================= Grid point 353 (109/125) ======================= q-point: (-0.56 0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.743 ( -6.636 -7.918 9.074) 13.750 1.899 ( 0.028 -1.673 -4.490) 4.792 1.962 ( -1.604 1.465 3.437) 4.066 2.075 ( -0.708 0.392 -6.140) 6.193 2.491 ( -3.348 -0.553 8.072) 8.756 2.558 ( -0.756 -1.550 1.834) 2.518 2.856 ( -1.109 2.209 -0.922) 2.638 2.947 ( 1.187 0.813 -7.145) 7.288 3.023 ( -5.622 0.794 0.077) 5.679 3.059 ( -3.524 0.373 -2.263) 4.204 3.253 ( 0.115 0.410 7.296) 7.308 3.370 ( 7.333 0.247 -2.898) 7.889 3.479 ( 2.939 -2.026 7.311) 8.136 3.705 ( -1.041 0.075 -9.574) 9.630 3.845 ( -0.494 0.961 -0.544) 1.209 3.895 ( 4.328 -0.092 -4.018) 5.906 4.319 ( -2.586 0.356 6.604) 7.101 4.424 ( -2.890 0.206 -2.826) 4.047 4.463 ( 1.203 0.020 2.958) 3.194 4.561 ( 0.894 1.004 -6.787) 6.919 7.279 ( -0.951 -0.445 4.578) 4.697 7.369 ( -0.860 -0.152 -4.145) 4.236 7.479 ( 0.163 -0.074 6.068) 6.071 7.600 ( 0.166 -0.031 -5.505) 5.508 8.221 ( -0.907 0.049 6.281) 6.346 8.336 ( -0.705 0.001 -5.058) 5.107 10.081 ( 0.228 0.120 9.106) 9.110 10.274 ( 0.278 0.134 -9.920) 9.925 14.513 ( -0.115 -0.114 4.664) 4.667 14.606 ( -0.382 -0.246 -4.472) 4.495 ======================= Grid point 354 (110/125) ======================= q-point: (-0.44 0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.747 ( -2.773 -12.432 11.705) 17.299 1.930 ( -1.481 -0.980 3.300) 3.748 1.950 ( 2.046 -3.524 -5.614) 6.937 2.059 ( -0.827 -1.582 -6.605) 6.842 2.426 ( -5.088 -1.834 8.321) 9.924 2.541 ( -3.906 -1.881 -1.784) 4.688 2.721 ( -10.714 0.688 2.639) 11.055 2.865 ( -5.998 0.850 -9.088) 10.921 2.997 ( 2.112 -1.060 1.905) 3.036 3.067 ( 4.965 3.537 -2.787) 6.703 3.251 ( -0.612 -1.680 11.902) 12.036 3.503 ( 5.649 0.958 -7.133) 9.149 3.584 ( 4.876 -2.203 1.274) 5.501 3.679 ( 0.265 -0.151 -7.019) 7.025 3.844 ( 2.368 4.103 6.061) 7.693 3.956 ( 2.833 0.547 -4.783) 5.586 4.227 ( -7.097 0.276 4.581) 8.452 4.320 ( -8.111 1.019 -3.524) 8.902 4.479 ( 1.123 1.290 2.684) 3.183 4.562 ( 0.602 2.032 -5.932) 6.299 7.262 ( -1.538 -0.943 4.489) 4.837 7.351 ( -1.500 -0.661 -4.185) 4.495 7.489 ( 0.792 -0.299 6.126) 6.184 7.610 ( 0.780 -0.330 -5.505) 5.570 8.190 ( -2.402 0.192 6.725) 7.143 8.312 ( -1.843 0.085 -5.393) 5.700 10.083 ( 0.150 0.406 9.181) 9.192 10.277 ( 0.241 0.440 -9.949) 9.962 14.515 ( 0.091 -0.378 4.582) 4.598 14.605 ( -0.140 -0.809 -4.342) 4.419 ======================= Grid point 355 (111/125) ======================= q-point: (-0.33 0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.791 ( -3.457 -3.833 11.284) 12.409 1.909 ( -2.382 -8.149 11.466) 14.267 1.985 ( -2.271 -3.144 -7.531) 8.471 2.129 ( 4.494 -6.799 -8.374) 11.685 2.340 ( -6.463 -3.653 4.961) 8.929 2.444 ( -8.441 -3.793 -5.142) 10.586 2.568 ( -5.453 -0.350 8.643) 10.226 2.802 ( -1.236 -0.066 -12.616) 12.677 3.056 ( 3.593 -0.631 4.827) 6.051 3.139 ( 6.131 3.477 -0.320) 7.055 3.267 ( -0.047 -3.719 8.404) 9.191 3.516 ( -1.649 0.178 -11.414) 11.534 3.646 ( 2.070 2.295 5.594) 6.391 3.746 ( 4.875 -0.214 -3.731) 6.142 3.855 ( 1.288 2.787 8.088) 8.651 3.984 ( 0.718 0.551 -1.554) 1.798 4.101 ( -5.059 1.343 -2.312) 5.722 4.142 ( -9.551 2.470 -4.477) 10.833 4.479 ( 0.432 2.339 2.131) 3.194 4.548 ( 0.002 2.611 -5.152) 5.776 7.244 ( -1.535 -1.378 4.365) 4.827 7.330 ( -1.550 -1.053 -4.152) 4.555 7.508 ( 0.949 -0.407 6.262) 6.347 7.630 ( 0.919 -0.511 -5.461) 5.561 8.141 ( -2.725 0.381 7.463) 7.954 8.275 ( -2.081 0.175 -5.905) 6.263 10.080 ( 0.044 0.632 9.252) 9.273 10.275 ( 0.144 0.680 -10.013) 10.037 14.522 ( 0.201 -0.604 4.737) 4.779 14.613 ( 0.052 -1.229 -4.290) 4.463 ======================= Grid point 356 (112/125) ======================= q-point: (-0.22 0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.676 ( -6.639 3.770 12.288) 14.466 1.903 ( -3.997 0.560 -9.446) 10.272 2.028 ( -0.281 -15.874 17.658) 23.745 2.244 ( 1.342 -4.914 -2.388) 5.626 2.316 ( -0.914 -6.627 -2.157) 7.029 2.362 ( -4.507 -6.166 -6.135) 9.797 2.516 ( -1.262 0.296 9.713) 9.799 2.798 ( -0.035 -0.840 -15.782) 15.805 3.138 ( 4.413 -2.012 6.014) 7.726 3.220 ( 5.274 1.077 2.041) 5.756 3.302 ( 0.019 -3.918 6.369) 7.478 3.491 ( -0.851 -0.029 -8.024) 8.069 3.617 ( 0.107 8.481 10.977) 13.872 3.801 ( -3.591 -2.263 0.179) 4.249 3.802 ( -3.075 -1.633 1.427) 3.763 3.966 ( -2.937 5.202 -4.776) 7.648 4.001 ( 0.609 0.849 -4.408) 4.530 4.063 ( 0.699 2.743 -4.761) 5.539 4.456 ( -0.240 3.327 2.063) 3.922 4.525 ( -0.282 2.184 -4.904) 5.376 7.234 ( -0.905 -1.553 4.230) 4.596 7.317 ( -0.945 -1.175 -3.970) 4.247 7.525 ( 0.596 -0.362 6.403) 6.441 7.648 ( 0.581 -0.494 -5.420) 5.474 8.096 ( -1.788 0.496 8.199) 8.406 8.242 ( -1.349 0.222 -6.394) 6.538 10.075 ( -0.021 0.688 9.286) 9.312 10.271 ( 0.045 0.741 -10.085) 10.112 14.531 ( 0.170 -0.681 5.043) 5.091 14.625 ( 0.105 -1.307 -4.321) 4.515 ======================= Grid point 357 (113/125) ======================= q-point: (-0.11 0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.575 ( -0.000 3.516 14.925) 15.334 1.851 ( -0.000 1.035 -12.478) 12.521 2.161 ( 0.000 -14.760 20.654) 25.386 2.285 ( 0.000 -4.438 1.235) 4.606 2.330 ( 0.000 -2.915 -3.153) 4.294 2.395 ( 0.000 -5.179 -5.920) 7.866 2.502 ( -0.000 1.015 7.477) 7.546 2.809 ( 0.000 -1.479 -17.611) 17.673 3.208 ( 0.000 -2.378 5.940) 6.398 3.302 ( 0.000 -1.134 -3.322) 3.510 3.310 ( 0.000 -3.689 15.007) 15.454 3.481 ( -0.000 0.611 -5.901) 5.932 3.536 ( -0.000 9.491 12.318) 15.550 3.750 ( 0.000 -1.625 2.642) 3.101 3.776 ( 0.000 -0.514 -0.439) 0.676 3.926 ( -0.000 2.754 -19.367) 19.562 4.005 ( -0.000 0.578 1.275) 1.400 4.051 ( -0.000 2.747 -3.165) 4.191 4.424 ( -0.000 3.425 3.039) 4.579 4.507 ( -0.000 1.275 -5.228) 5.381 7.238 ( 0.000 -1.274 4.128) 4.320 7.317 ( 0.000 -0.952 -3.743) 3.862 7.533 ( 0.000 -0.257 6.525) 6.530 7.656 ( 0.000 -0.362 -5.405) 5.417 8.076 ( -0.000 0.425 8.596) 8.606 8.228 ( -0.000 0.191 -6.641) 6.644 10.069 ( -0.000 0.546 9.265) 9.281 10.266 ( -0.000 0.590 -10.126) 10.143 14.537 ( 0.000 -0.553 5.350) 5.379 14.636 ( 0.000 -1.019 -4.414) 4.530 ======================= Grid point 360 (114/125) ======================= q-point: ( 0.22 0.22 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.828 ( -11.317 -0.000 8.279) 14.022 1.884 ( -0.164 -0.000 4.450) 4.453 2.081 ( -6.070 -0.000 -5.466) 8.168 2.081 ( 0.334 0.000 -3.509) 3.525 2.508 ( 1.712 0.000 8.625) 8.794 2.597 ( -6.799 -0.000 1.075) 6.884 2.858 ( 4.200 0.000 -2.824) 5.061 2.908 ( 3.552 0.000 -6.994) 7.844 3.020 ( 6.405 0.000 3.490) 7.294 3.052 ( 6.724 0.000 -0.069) 6.725 3.329 ( -0.159 -0.000 -0.110) 0.194 3.339 ( -10.727 -0.000 -1.096) 10.783 3.504 ( -8.099 -0.000 10.410) 13.189 3.674 ( 4.522 0.000 -1.918) 4.912 3.795 ( 5.764 0.000 -1.261) 5.901 3.882 ( -3.689 -0.000 -12.380) 12.918 4.320 ( 3.184 0.000 4.806) 5.765 4.402 ( 4.145 0.000 -3.013) 5.124 4.445 ( 0.994 0.000 3.947) 4.070 4.550 ( 1.423 0.000 -6.148) 6.311 7.286 ( -0.320 -0.000 4.630) 4.641 7.378 ( -0.064 -0.000 -4.425) 4.425 7.484 ( -0.638 -0.000 6.452) 6.484 7.606 ( -0.666 -0.000 -5.436) 5.477 8.219 ( 1.156 0.000 6.331) 6.436 8.334 ( 0.831 0.000 -5.042) 5.110 10.076 ( 0.336 0.000 9.047) 9.053 10.269 ( 0.338 0.000 -9.939) 9.945 14.518 ( -0.419 -0.000 4.993) 5.011 14.615 ( -0.728 -0.000 -4.644) 4.701 ======================= Grid point 361 (115/125) ======================= q-point: ( 0.33 0.22 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.645 ( -9.953 -3.345 12.541) 16.357 1.866 ( -2.061 -1.435 -4.614) 5.253 1.985 ( -3.830 0.867 -0.666) 3.983 2.081 ( -0.702 0.196 -5.911) 5.956 2.487 ( -5.094 0.014 6.463) 8.229 2.536 ( 0.491 -0.850 2.490) 2.676 2.894 ( 0.607 2.038 -1.304) 2.495 2.943 ( -1.615 -0.963 -2.417) 3.062 3.041 ( -3.858 1.123 -3.390) 5.257 3.059 ( -6.127 -0.444 -3.235) 6.943 3.283 ( 4.677 2.786 7.069) 8.922 3.355 ( 2.424 -2.191 5.254) 6.188 3.455 ( 4.859 -0.589 2.530) 5.510 3.703 ( -1.955 -0.151 -12.722) 12.872 3.855 ( 1.428 0.275 -0.288) 1.483 3.893 ( 4.948 -0.129 -2.590) 5.587 4.324 ( -2.668 0.205 5.934) 6.510 4.426 ( -2.487 0.043 -3.606) 4.381 4.462 ( 1.880 -0.058 4.268) 4.664 4.575 ( 1.636 0.512 -6.484) 6.707 7.273 ( -1.274 -0.227 4.669) 4.845 7.367 ( -1.158 -0.051 -4.614) 4.757 7.478 ( 0.029 -0.015 6.327) 6.327 7.600 ( 0.002 0.014 -5.463) 5.463 8.222 ( -0.841 0.019 6.235) 6.292 8.336 ( -0.670 -0.008 -5.029) 5.073 10.083 ( 0.394 0.046 9.127) 9.136 10.276 ( 0.457 0.052 -9.917) 9.927 14.512 ( -0.266 -0.044 4.565) 4.573 14.603 ( -0.714 -0.098 -4.419) 4.477 ======================= Grid point 362 (116/125) ======================= q-point: (-0.56 0.22 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.560 ( -5.213 -9.063 15.028) 18.308 1.864 ( -0.356 -4.895 -13.950) 14.788 1.931 ( -2.250 -0.009 5.103) 5.577 2.051 ( -2.413 0.112 -6.242) 6.693 2.404 ( -5.135 -0.821 8.387) 9.868 2.521 ( -4.019 -0.747 -2.237) 4.660 2.741 ( -11.960 1.549 4.067) 12.727 2.875 ( -7.529 0.328 -6.640) 10.044 2.969 ( 2.371 -2.001 2.132) 3.764 3.101 ( 4.831 0.583 -8.627) 9.905 3.264 ( -0.919 2.931 15.963) 16.256 3.501 ( 7.939 -2.247 3.554) 8.984 3.567 ( 4.114 1.374 -7.511) 8.673 3.661 ( -0.672 -1.875 -10.404) 10.593 3.896 ( 3.521 2.081 4.062) 5.765 3.966 ( 3.617 0.632 -2.806) 4.621 4.230 ( -7.261 0.155 5.805) 9.297 4.334 ( -7.205 0.634 -3.676) 8.114 4.494 ( 1.682 0.587 3.683) 4.091 4.595 ( 1.522 1.677 -6.225) 6.624 7.248 ( -1.911 -0.703 4.594) 5.025 7.342 ( -1.846 -0.415 -4.635) 5.006 7.485 ( 0.674 -0.166 6.175) 6.214 7.606 ( 0.603 -0.166 -5.488) 5.523 8.193 ( -2.283 0.118 6.604) 6.988 8.313 ( -1.790 0.032 -5.346) 5.638 10.088 ( 0.352 0.263 9.251) 9.262 10.283 ( 0.453 0.285 -9.927) 9.942 14.510 ( -0.086 -0.236 4.185) 4.193 14.594 ( -0.547 -0.540 -4.128) 4.199 ======================= Grid point 363 (117/125) ======================= q-point: (-0.44 0.22 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.604 ( -0.752 -13.269 17.348) 21.854 1.874 ( -3.919 -0.238 4.125) 5.695 1.938 ( 0.486 -4.823 -11.738) 12.699 2.015 ( -1.312 -4.590 -8.874) 10.076 2.297 ( -8.201 -1.544 5.675) 10.092 2.403 ( -8.894 -1.368 -4.819) 10.208 2.562 ( -6.337 -0.204 10.548) 12.307 2.802 ( -1.376 0.018 -11.542) 11.624 3.032 ( 2.736 -2.035 5.552) 6.516 3.180 ( 4.354 0.442 -8.045) 9.158 3.235 ( -0.275 0.978 14.513) 14.548 3.531 ( -2.346 1.490 -13.938) 14.213 3.637 ( 4.066 -2.197 5.420) 7.123 3.728 ( 3.185 -1.736 -3.622) 5.126 3.926 ( 1.648 4.607 6.887) 8.449 4.001 ( 1.003 1.604 1.029) 2.154 4.112 ( -3.953 -0.050 -0.240) 3.960 4.184 ( -7.614 2.357 -4.789) 9.299 4.507 ( 0.663 1.287 3.322) 3.624 4.597 ( 0.769 2.914 -5.776) 6.515 7.221 ( -1.906 -1.259 4.495) 5.042 7.314 ( -1.844 -0.901 -4.606) 5.042 7.502 ( 0.916 -0.326 6.095) 6.172 7.622 ( 0.823 -0.408 -5.459) 5.535 8.147 ( -2.564 0.307 7.224) 7.672 8.278 ( -2.023 0.116 -5.806) 6.149 10.090 ( 0.219 0.554 9.366) 9.385 10.286 ( 0.324 0.590 -9.971) 9.994 14.512 ( 0.041 -0.494 4.054) 4.084 14.593 ( -0.293 -1.123 -3.931) 4.098 ======================= Grid point 364 (118/125) ======================= q-point: (-0.33 0.22 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.708 ( -0.566 -6.620 15.330) 16.708 1.788 ( -4.318 -5.469 13.457) 15.154 1.907 ( -4.196 -1.081 -8.024) 9.119 2.125 ( 3.065 -10.633 -16.100) 19.536 2.195 ( -4.859 -5.305 3.413) 7.963 2.291 ( -5.075 -2.688 -5.702) 8.093 2.508 ( -1.401 -0.983 12.675) 12.790 2.794 ( -0.028 0.139 -14.652) 14.653 3.097 ( 2.425 -2.917 7.391) 8.308 3.237 ( 1.624 0.751 7.145) 7.366 3.244 ( 1.253 -2.645 -1.384) 3.238 3.493 ( -1.096 0.122 -11.747) 11.799 3.687 ( 0.648 -0.463 5.699) 5.754 3.762 ( -1.254 -2.487 -1.977) 3.415 3.838 ( -4.240 6.408 10.680) 13.157 4.016 ( 1.975 1.412 3.240) 4.049 4.054 ( -3.091 4.544 -8.555) 10.168 4.105 ( 1.607 2.207 -4.587) 5.338 4.498 ( -0.128 1.827 2.754) 3.307 4.576 ( 0.092 3.718 -5.418) 6.572 7.206 ( -1.147 -1.733 4.395) 4.862 7.296 ( -1.116 -1.294 -4.484) 4.799 7.519 ( 0.617 -0.392 6.131) 6.174 7.639 ( 0.567 -0.551 -5.416) 5.473 8.105 ( -1.676 0.519 7.855) 8.048 8.246 ( -1.315 0.204 -6.232) 6.372 10.087 ( 0.074 0.781 9.424) 9.456 10.284 ( 0.143 0.829 -10.033) 10.068 14.519 ( 0.075 -0.723 4.240) 4.302 14.601 ( -0.073 -1.547 -3.921) 4.216 ======================= Grid point 365 (119/125) ======================= q-point: (-0.22 0.22 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.650 ( -0.000 5.213 11.755) 12.859 1.865 ( -0.000 0.221 -9.689) 9.692 1.891 ( 0.000 -17.172 21.636) 27.622 2.196 ( 0.000 -5.932 2.494) 6.435 2.256 ( 0.000 -11.259 -14.980) 18.740 2.272 ( 0.000 -3.609 -4.737) 5.955 2.506 ( 0.000 -0.606 11.307) 11.323 2.793 ( 0.000 -0.197 -15.957) 15.958 3.155 ( 0.000 -3.970 6.953) 8.007 3.257 ( 0.000 -2.612 12.514) 12.784 3.279 ( 0.000 -1.665 -5.268) 5.525 3.485 ( 0.000 -0.134 -9.826) 9.827 3.682 ( -0.000 4.073 8.493) 9.419 3.740 ( -0.000 3.891 8.180) 9.058 3.756 ( 0.000 -1.498 -0.523) 1.587 3.993 ( -0.000 4.890 -12.316) 13.251 4.023 ( -0.000 1.508 3.089) 3.437 4.100 ( -0.000 3.078 -4.380) 5.354 4.478 ( -0.000 2.585 2.120) 3.343 4.546 ( -0.000 3.506 -5.035) 6.135 7.211 ( 0.000 -1.887 4.294) 4.690 7.297 ( 0.000 -1.413 -4.241) 4.470 7.528 ( 0.000 -0.386 6.263) 6.275 7.649 ( 0.000 -0.561 -5.405) 5.434 8.084 ( -0.000 0.606 8.253) 8.275 8.232 ( -0.000 0.248 -6.472) 6.477 10.081 ( -0.000 0.835 9.395) 9.432 10.278 ( -0.000 0.890 -10.080) 10.120 14.526 ( 0.000 -0.806 4.634) 4.703 14.614 ( 0.000 -1.612 -4.077) 4.384 ======================= Grid point 370 (120/125) ======================= q-point: (-0.67 0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.482 ( -6.208 -0.000 16.177) 17.328 1.820 ( -1.639 -0.000 -15.395) 15.482 1.931 ( -2.628 -0.000 4.678) 5.365 2.053 ( -2.683 -0.000 -6.395) 6.935 2.398 ( -5.090 -0.000 8.486) 9.896 2.515 ( -3.960 -0.000 -2.266) 4.562 2.757 ( -13.054 -0.000 3.901) 13.625 2.876 ( -8.014 -0.000 -4.416) 9.150 2.949 ( 2.835 0.000 1.485) 3.200 3.103 ( 4.466 0.000 -9.448) 10.451 3.301 ( -1.971 -0.000 15.977) 16.098 3.469 ( 9.240 0.000 6.141) 11.094 3.595 ( 7.989 0.000 -5.318) 9.597 3.634 ( -4.572 -0.000 -15.525) 16.184 3.912 ( 3.818 0.000 3.328) 5.065 3.972 ( 4.273 0.000 -2.697) 5.053 4.232 ( -7.432 -0.000 6.404) 9.810 4.339 ( -6.833 -0.000 -3.830) 7.833 4.499 ( 1.923 0.000 4.351) 4.757 4.610 ( 1.843 0.000 -6.323) 6.586 7.242 ( -2.039 -0.000 4.646) 5.074 7.338 ( -1.986 -0.000 -4.867) 5.256 7.484 ( 0.624 0.000 6.229) 6.260 7.605 ( 0.525 0.000 -5.472) 5.498 8.194 ( -2.238 -0.000 6.550) 6.922 8.313 ( -1.769 -0.000 -5.322) 5.608 10.091 ( 0.432 0.000 9.279) 9.289 10.285 ( 0.536 0.000 -9.918) 9.933 14.508 ( -0.150 -0.000 4.022) 4.025 14.589 ( -0.714 -0.000 -4.037) 4.100 ======================= Grid point 372 (121/125) ======================= q-point: (-0.56 0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.443 ( -0.876 -5.457 17.918) 18.751 1.826 ( 0.229 -3.530 -17.489) 17.843 1.892 ( -1.776 -0.469 2.747) 3.305 1.985 ( -5.149 -0.520 -5.395) 7.476 2.283 ( -8.604 -0.359 6.158) 10.587 2.392 ( -8.648 -0.196 -4.495) 9.748 2.562 ( -7.570 0.049 10.882) 13.256 2.802 ( -1.260 -0.017 -10.553) 10.628 3.002 ( 2.409 -1.192 5.971) 6.548 3.172 ( 2.871 -0.508 -7.565) 8.107 3.270 ( -0.536 1.730 12.300) 12.433 3.550 ( -3.692 0.441 -11.683) 12.260 3.608 ( 5.141 -0.728 3.457) 6.238 3.699 ( 2.777 -1.327 -3.829) 4.913 3.973 ( 3.380 1.179 4.092) 5.437 4.038 ( 2.654 2.429 -0.777) 3.680 4.100 ( -5.486 -1.198 4.334) 7.093 4.212 ( -6.449 0.885 -4.809) 8.094 4.522 ( 0.847 0.495 4.696) 4.797 4.632 ( 1.118 1.177 -6.193) 6.402 7.206 ( -2.099 -0.506 4.591) 5.073 7.303 ( -2.032 -0.351 -4.958) 5.370 7.498 ( 0.884 -0.122 6.021) 6.086 7.617 ( 0.740 -0.152 -5.443) 5.495 8.150 ( -2.466 0.115 7.061) 7.480 8.279 ( -1.986 0.036 -5.735) 6.069 10.097 ( 0.334 0.218 9.440) 9.448 10.293 ( 0.440 0.231 -9.940) 9.952 14.507 ( -0.046 -0.181 3.568) 3.573 14.580 ( -0.537 -0.458 -3.655) 3.723 ======================= Grid point 373 (122/125) ======================= q-point: (-0.44 0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.520 ( 1.713 -9.761 19.236) 21.639 1.801 ( -4.169 1.005 3.164) 5.329 1.879 ( -4.158 -1.802 -6.705) 8.093 1.957 ( 1.361 -8.276 -18.111) 19.958 2.141 ( -6.563 -1.712 5.616) 8.806 2.269 ( -4.910 -0.313 -6.260) 7.962 2.491 ( -1.880 -0.952 14.930) 15.078 2.797 ( 0.193 0.190 -14.533) 14.536 3.049 ( 1.270 -2.518 8.309) 8.774 3.212 ( 1.241 -1.113 -0.367) 1.707 3.253 ( -0.261 0.992 4.158) 4.283 3.493 ( -2.300 -0.122 -11.530) 11.758 3.667 ( 0.793 -1.039 3.738) 3.960 3.723 ( -1.019 -2.115 -1.622) 2.853 3.942 ( -2.733 5.177 9.157) 10.869 4.036 ( 2.140 0.970 4.181) 4.796 4.106 ( -1.291 1.568 -5.978) 6.313 4.135 ( 1.510 1.623 -4.961) 5.434 4.521 ( -0.102 1.034 4.761) 4.873 4.629 ( 0.327 2.446 -6.172) 6.647 7.182 ( -1.312 -1.111 4.537) 4.852 7.278 ( -1.257 -0.823 -4.947) 5.170 7.514 ( 0.624 -0.248 5.902) 5.940 7.631 ( 0.530 -0.356 -5.393) 5.431 8.112 ( -1.581 0.317 7.547) 7.717 8.249 ( -1.285 0.108 -6.087) 6.222 10.098 ( 0.159 0.510 9.539) 9.554 10.296 ( 0.226 0.533 -9.978) 9.995 14.509 ( 0.007 -0.423 3.449) 3.474 14.579 ( -0.247 -1.064 -3.484) 3.651 ======================= Grid point 374 (123/125) ======================= q-point: (-0.33 0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.635 ( 0.000 -13.331 20.850) 24.747 1.728 ( -0.000 3.918 6.528) 7.614 1.849 ( 0.000 -2.035 -5.944) 6.283 2.061 ( 0.000 -11.507 -20.889) 23.849 2.110 ( 0.000 -4.115 4.855) 6.364 2.231 ( 0.000 -1.142 -6.459) 6.559 2.487 ( 0.000 -1.408 14.520) 14.588 2.797 ( -0.000 0.388 -15.502) 15.507 3.088 ( 0.000 -3.840 8.468) 9.298 3.232 ( 0.000 -0.476 12.168) 12.177 3.252 ( 0.000 -1.570 -7.666) 7.825 3.477 ( 0.000 -0.771 -11.344) 11.370 3.675 ( 0.000 -1.133 3.984) 4.142 3.725 ( 0.000 -1.966 -0.899) 2.162 3.866 ( -0.000 7.420 10.894) 13.181 4.048 ( -0.000 1.376 4.367) 4.578 4.066 ( -0.000 3.603 -8.234) 8.988 4.145 ( -0.000 2.251 -5.095) 5.570 4.509 ( -0.000 1.405 4.154) 4.385 4.607 ( -0.000 3.450 -5.959) 6.886 7.181 ( 0.000 -1.600 4.470) 4.748 7.275 ( 0.000 -1.200 -4.788) 4.936 7.522 ( 0.000 -0.332 5.961) 5.970 7.640 ( 0.000 -0.501 -5.382) 5.405 8.094 ( -0.000 0.494 7.860) 7.875 8.236 ( -0.000 0.177 -6.281) 6.283 10.094 ( -0.000 0.734 9.535) 9.564 10.292 ( -0.000 0.769 -10.017) 10.047 14.513 ( 0.000 -0.641 3.728) 3.783 14.588 ( 0.000 -1.494 -3.603) 3.900 ======================= Grid point 381 (124/125) ======================= q-point: (-0.56 0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.437 ( 2.028 0.000 18.448) 18.559 1.801 ( -2.051 -0.000 -3.730) 4.257 1.872 ( -6.276 -0.000 -3.688) 7.280 1.882 ( 1.162 0.000 -16.288) 16.329 2.130 ( -7.033 -0.000 6.482) 9.564 2.269 ( -4.761 -0.000 -6.423) 7.995 2.482 ( -2.183 -0.000 15.755) 15.905 2.799 ( 0.278 0.000 -14.585) 14.588 3.027 ( 0.973 0.000 8.771) 8.824 3.203 ( 1.455 0.000 -2.977) 3.314 3.263 ( -1.250 -0.000 5.709) 5.845 3.491 ( -2.903 -0.000 -10.027) 10.439 3.660 ( 1.260 0.000 1.942) 2.315 3.702 ( -0.926 -0.000 -1.264) 1.567 3.987 ( -2.657 -0.000 7.788) 8.229 4.045 ( 2.026 0.000 4.749) 5.163 4.115 ( 0.787 0.000 -4.751) 4.816 4.151 ( 0.440 0.000 -5.401) 5.419 4.530 ( -0.083 -0.000 5.618) 5.619 4.650 ( 0.382 0.000 -6.405) 6.416 7.172 ( -1.367 -0.000 4.592) 4.791 7.271 ( -1.310 -0.000 -5.131) 5.296 7.511 ( 0.624 0.000 5.813) 5.847 7.628 ( 0.511 0.000 -5.379) 5.403 8.114 ( -1.544 -0.000 7.424) 7.583 8.249 ( -1.274 -0.000 -6.029) 6.162 10.102 ( 0.192 0.000 9.584) 9.586 10.300 ( 0.258 0.000 -9.954) 9.957 14.505 ( -0.013 -0.000 3.103) 3.103 14.570 ( -0.323 -0.000 -3.279) 3.294 ======================= Grid point 383 (125/125) ======================= q-point: (-0.44 0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.482 ( 0.000 -4.986 19.000) 19.643 1.769 ( -0.000 1.198 1.196) 1.693 1.814 ( 0.000 -1.617 -3.685) 4.024 1.918 ( 0.000 -4.987 -22.970) 23.505 2.070 ( 0.000 -0.961 7.979) 8.037 2.227 ( -0.000 0.135 -7.119) 7.120 2.468 ( 0.000 -0.719 16.477) 16.493 2.802 ( -0.000 0.142 -15.990) 15.991 3.041 ( 0.000 -1.641 9.630) 9.768 3.232 ( 0.000 -0.669 -9.307) 9.331 3.234 ( -0.000 0.353 11.800) 11.805 3.465 ( 0.000 -0.545 -9.649) 9.664 3.667 ( -0.000 0.054 1.696) 1.697 3.696 ( 0.000 -1.279 -0.520) 1.380 3.953 ( -0.000 2.902 8.617) 9.093 4.064 ( -0.000 0.534 5.002) 5.030 4.103 ( -0.000 1.039 -5.961) 6.051 4.170 ( -0.000 0.811 -5.410) 5.471 4.525 ( -0.000 0.569 5.853) 5.881 4.647 ( -0.000 1.310 -6.483) 6.614 7.162 ( 0.000 -0.618 4.579) 4.620 7.261 ( 0.000 -0.464 -5.135) 5.156 7.518 ( 0.000 -0.129 5.761) 5.762 7.634 ( 0.000 -0.200 -5.354) 5.358 8.099 ( -0.000 0.187 7.600) 7.603 8.238 ( -0.000 0.060 -6.155) 6.155 10.103 ( -0.000 0.290 9.623) 9.627 10.301 ( -0.000 0.300 -9.969) 9.973 14.506 ( 0.000 -0.224 3.055) 3.063 14.569 ( 0.000 -0.622 -3.211) 3.271 =================== 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 3/21870 10.0 277.683 471.915 270.322 0.000 0.000 -0.000 3/21870 20.0 52.875 58.290 61.177 0.000 0.000 -0.000 3/21870 30.0 20.446 20.145 26.790 0.000 0.000 -0.000 3/21870 40.0 11.954 10.827 16.385 0.000 0.000 -0.000 3/21870 50.0 8.493 7.237 11.881 0.000 0.000 -0.000 3/21870 60.0 6.647 5.430 9.413 0.000 0.000 -0.000 3/21870 70.0 5.491 4.357 7.844 0.000 0.000 -0.000 3/21870 80.0 4.691 3.647 6.750 0.000 0.000 -0.000 3/21870 90.0 4.102 3.141 5.938 0.000 0.000 -0.000 3/21870 100.0 3.649 2.763 5.310 0.000 0.000 -0.000 3/21870 110.0 3.288 2.468 4.807 0.000 0.000 -0.000 3/21870 120.0 2.994 2.232 4.395 0.000 0.000 -0.000 3/21870 130.0 2.749 2.039 4.050 0.000 0.000 -0.000 3/21870 140.0 2.542 1.877 3.757 0.000 0.000 -0.000 3/21870 150.0 2.364 1.740 3.505 0.000 0.000 -0.000 3/21870 160.0 2.210 1.622 3.286 0.000 0.000 -0.000 3/21870 170.0 2.075 1.519 3.093 0.000 0.000 -0.000 3/21870 180.0 1.956 1.429 2.922 0.000 0.000 -0.000 3/21870 190.0 1.850 1.350 2.769 0.000 0.000 -0.000 3/21870 200.0 1.756 1.278 2.631 0.000 0.000 -0.000 3/21870 210.0 1.670 1.215 2.507 0.000 0.000 -0.000 3/21870 220.0 1.593 1.157 2.394 0.000 0.000 -0.000 3/21870 230.0 1.522 1.105 2.291 0.000 0.000 -0.000 3/21870 240.0 1.457 1.057 2.197 0.000 0.000 -0.000 3/21870 250.0 1.398 1.013 2.110 0.000 0.000 -0.000 3/21870 260.0 1.344 0.973 2.029 0.000 0.000 0.000 3/21870 270.0 1.293 0.936 1.955 0.000 0.000 0.000 3/21870 280.0 1.247 0.902 1.886 0.000 0.000 0.000 3/21870 290.0 1.203 0.870 1.822 0.000 0.000 0.000 3/21870 300.0 1.163 0.840 1.762 0.000 0.000 0.000 3/21870 310.0 1.125 0.812 1.706 0.000 0.000 0.000 3/21870 320.0 1.089 0.787 1.653 0.000 0.000 0.000 3/21870 330.0 1.056 0.762 1.603 0.000 0.000 0.000 3/21870 340.0 1.025 0.740 1.557 0.000 0.000 0.000 3/21870 350.0 0.995 0.718 1.513 0.000 0.000 0.000 3/21870 360.0 0.968 0.698 1.471 0.000 0.000 0.000 3/21870 370.0 0.941 0.679 1.432 0.000 0.000 0.000 3/21870 380.0 0.916 0.661 1.395 0.000 0.000 0.000 3/21870 390.0 0.893 0.643 1.359 0.000 0.000 0.000 3/21870 400.0 0.870 0.627 1.325 0.000 0.000 0.000 3/21870 410.0 0.849 0.612 1.293 0.000 0.000 0.000 3/21870 420.0 0.829 0.597 1.263 0.000 0.000 0.000 3/21870 430.0 0.809 0.583 1.234 0.000 0.000 0.000 3/21870 440.0 0.791 0.570 1.206 0.000 0.000 0.000 3/21870 450.0 0.773 0.557 1.180 0.000 0.000 0.000 3/21870 460.0 0.757 0.545 1.154 0.000 0.000 0.000 3/21870 470.0 0.740 0.533 1.130 0.000 0.000 0.000 3/21870 480.0 0.725 0.522 1.106 0.000 0.000 0.000 3/21870 490.0 0.710 0.511 1.084 0.000 0.000 0.000 3/21870 500.0 0.696 0.501 1.063 0.000 0.000 0.000 3/21870 510.0 0.682 0.491 1.042 0.000 0.000 0.000 3/21870 520.0 0.669 0.481 1.022 0.000 0.000 0.000 3/21870 530.0 0.656 0.472 1.003 0.000 0.000 0.000 3/21870 540.0 0.644 0.463 0.984 0.000 0.000 0.000 3/21870 550.0 0.633 0.455 0.967 0.000 0.000 0.000 3/21870 560.0 0.621 0.447 0.950 0.000 0.000 0.000 3/21870 570.0 0.610 0.439 0.933 0.000 0.000 0.000 3/21870 580.0 0.600 0.431 0.917 0.000 0.000 0.000 3/21870 590.0 0.590 0.424 0.902 0.000 0.000 0.000 3/21870 600.0 0.580 0.417 0.887 0.000 0.000 0.000 3/21870 610.0 0.570 0.410 0.872 0.000 0.000 0.000 3/21870 620.0 0.561 0.403 0.858 0.000 0.000 0.000 3/21870 630.0 0.552 0.397 0.845 0.000 0.000 0.000 3/21870 640.0 0.544 0.391 0.832 0.000 0.000 0.000 3/21870 650.0 0.535 0.385 0.819 0.000 0.000 0.000 3/21870 660.0 0.527 0.379 0.807 0.000 0.000 0.000 3/21870 670.0 0.519 0.373 0.795 0.000 0.000 0.000 3/21870 680.0 0.512 0.368 0.783 0.000 0.000 0.000 3/21870 690.0 0.504 0.362 0.772 0.000 0.000 0.000 3/21870 700.0 0.497 0.357 0.761 0.000 0.000 0.000 3/21870 710.0 0.490 0.352 0.750 0.000 0.000 0.000 3/21870 720.0 0.483 0.347 0.740 0.000 0.000 0.000 3/21870 730.0 0.477 0.342 0.730 0.000 0.000 0.000 3/21870 740.0 0.470 0.338 0.720 0.000 0.000 0.000 3/21870 750.0 0.464 0.333 0.710 0.000 0.000 0.000 3/21870 760.0 0.458 0.329 0.701 0.000 0.000 0.000 3/21870 770.0 0.452 0.325 0.692 0.000 0.000 0.000 3/21870 780.0 0.446 0.320 0.683 0.000 0.000 0.000 3/21870 790.0 0.440 0.316 0.675 0.000 0.000 0.000 3/21870 800.0 0.435 0.312 0.666 0.000 0.000 0.000 3/21870 810.0 0.429 0.309 0.658 0.000 0.000 0.000 3/21870 820.0 0.424 0.305 0.650 0.000 0.000 0.000 3/21870 830.0 0.419 0.301 0.642 0.000 0.000 0.000 3/21870 840.0 0.414 0.297 0.635 0.000 0.000 0.000 3/21870 850.0 0.409 0.294 0.627 0.000 0.000 0.000 3/21870 860.0 0.404 0.291 0.620 0.000 0.000 0.000 3/21870 870.0 0.400 0.287 0.613 0.000 0.000 0.000 3/21870 880.0 0.395 0.284 0.606 0.000 0.000 0.000 3/21870 890.0 0.391 0.281 0.599 0.000 0.000 0.000 3/21870 900.0 0.387 0.278 0.593 0.000 0.000 0.000 3/21870 910.0 0.382 0.275 0.586 0.000 0.000 0.000 3/21870 920.0 0.378 0.272 0.580 0.000 0.000 0.000 3/21870 930.0 0.374 0.269 0.574 0.000 0.000 0.000 3/21870 940.0 0.370 0.266 0.567 0.000 0.000 0.000 3/21870 950.0 0.366 0.263 0.561 0.000 0.000 0.000 3/21870 960.0 0.362 0.260 0.556 0.000 0.000 0.000 3/21870 970.0 0.359 0.258 0.550 0.000 0.000 0.000 3/21870 980.0 0.355 0.255 0.544 0.000 0.000 0.000 3/21870 990.0 0.351 0.252 0.539 0.000 0.000 0.000 3/21870 1000.0 0.348 0.250 0.534 0.000 0.000 0.000 3/21870 Thermal conductivity related properties were written into "kappa-m999.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:26:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|