----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 18:36:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 3 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 144 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.438326719999997 0.000000000000000 0.000000000000000 b 0.000000000000000 4.147836300000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.349152470000000 Atomic positions (fractional): *1 Se 0.35660117541010 0.75000000000000 0.02100012309821 78.960 2 Se 0.64339882458991 0.25000000000000 0.97899987690179 78.960 3 Se 0.14339882458990 0.25000000000000 0.52100012309821 78.960 4 Se 0.85660117541009 0.75000000000000 0.47899987690179 78.960 *5 Sn 0.61746597517419 0.75000000000000 0.40714235684506 118.710 6 Sn 0.38253402482581 0.25000000000000 0.59285764315494 118.710 7 Sn 0.88253402482581 0.25000000000000 0.90714235684506 118.710 8 Sn 0.11746597517419 0.75000000000000 0.09285764315494 118.710 -------------------------------- unit cell --------------------------------- Lattice vectors: a 11.438326719999997 0.000000000000000 0.000000000000000 b 0.000000000000000 4.147836300000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.349152470000000 Atomic positions (fractional): *1 Se 0.35660117541010 0.75000000000000 0.02100012309821 78.960 > 1 2 Se 0.64339882458991 0.25000000000000 0.97899987690179 78.960 > 2 3 Se 0.14339882458990 0.25000000000000 0.52100012309821 78.960 > 3 4 Se 0.85660117541009 0.75000000000000 0.47899987690179 78.960 > 4 *5 Sn 0.61746597517419 0.75000000000000 0.40714235684506 118.710 > 5 6 Sn 0.38253402482581 0.25000000000000 0.59285764315494 118.710 > 6 7 Sn 0.88253402482581 0.25000000000000 0.90714235684506 118.710 > 7 8 Sn 0.11746597517419 0.75000000000000 0.09285764315494 118.710 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 22.876653439999995 0.000000000000000 0.000000000000000 b 0.000000000000000 12.443508899999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.047457410000000 Atomic positions (fractional): *1 Se 0.17830058770505 0.25000000000000 0.00700004103274 78.960 > 1 2 Se 0.67830058770505 0.25000000000000 0.00700004103274 78.960 > 1 3 Se 0.17830058770505 0.58333333333333 0.00700004103274 78.960 > 1 4 Se 0.67830058770505 0.58333333333333 0.00700004103274 78.960 > 1 5 Se 0.17830058770505 0.91666666666667 0.00700004103274 78.960 > 1 6 Se 0.67830058770505 0.91666666666667 0.00700004103274 78.960 > 1 7 Se 0.17830058770505 0.25000000000000 0.34033337436607 78.960 > 1 8 Se 0.67830058770505 0.25000000000000 0.34033337436607 78.960 > 1 9 Se 0.17830058770505 0.58333333333333 0.34033337436607 78.960 > 1 10 Se 0.67830058770505 0.58333333333333 0.34033337436607 78.960 > 1 11 Se 0.17830058770505 0.91666666666667 0.34033337436607 78.960 > 1 12 Se 0.67830058770505 0.91666666666667 0.34033337436607 78.960 > 1 13 Se 0.17830058770505 0.25000000000000 0.67366670769940 78.960 > 1 14 Se 0.67830058770505 0.25000000000000 0.67366670769940 78.960 > 1 15 Se 0.17830058770505 0.58333333333333 0.67366670769940 78.960 > 1 16 Se 0.67830058770505 0.58333333333333 0.67366670769940 78.960 > 1 17 Se 0.17830058770505 0.91666666666667 0.67366670769940 78.960 > 1 18 Se 0.67830058770505 0.91666666666667 0.67366670769940 78.960 > 1 19 Se 0.32169941229495 0.08333333333333 0.32633329230060 78.960 > 2 20 Se 0.82169941229495 0.08333333333333 0.32633329230060 78.960 > 2 21 Se 0.32169941229495 0.41666666666667 0.32633329230060 78.960 > 2 22 Se 0.82169941229495 0.41666666666667 0.32633329230060 78.960 > 2 23 Se 0.32169941229495 0.75000000000000 0.32633329230060 78.960 > 2 24 Se 0.82169941229495 0.75000000000000 0.32633329230060 78.960 > 2 25 Se 0.32169941229495 0.08333333333333 0.65966662563393 78.960 > 2 26 Se 0.82169941229495 0.08333333333333 0.65966662563393 78.960 > 2 27 Se 0.32169941229495 0.41666666666667 0.65966662563393 78.960 > 2 28 Se 0.82169941229495 0.41666666666667 0.65966662563393 78.960 > 2 29 Se 0.32169941229495 0.75000000000000 0.65966662563393 78.960 > 2 30 Se 0.82169941229495 0.75000000000000 0.65966662563393 78.960 > 2 31 Se 0.32169941229495 0.08333333333333 0.99299995896726 78.960 > 2 32 Se 0.82169941229495 0.08333333333333 0.99299995896726 78.960 > 2 33 Se 0.32169941229495 0.41666666666667 0.99299995896726 78.960 > 2 34 Se 0.82169941229495 0.41666666666667 0.99299995896726 78.960 > 2 35 Se 0.32169941229495 0.75000000000000 0.99299995896726 78.960 > 2 36 Se 0.82169941229495 0.75000000000000 0.99299995896726 78.960 > 2 37 Se 0.07169941229495 0.08333333333333 0.17366670769940 78.960 > 3 38 Se 0.57169941229495 0.08333333333333 0.17366670769940 78.960 > 3 39 Se 0.07169941229495 0.41666666666667 0.17366670769940 78.960 > 3 40 Se 0.57169941229495 0.41666666666667 0.17366670769940 78.960 > 3 41 Se 0.07169941229495 0.75000000000000 0.17366670769940 78.960 > 3 42 Se 0.57169941229495 0.75000000000000 0.17366670769940 78.960 > 3 43 Se 0.07169941229495 0.08333333333333 0.50700004103274 78.960 > 3 44 Se 0.57169941229495 0.08333333333333 0.50700004103274 78.960 > 3 45 Se 0.07169941229495 0.41666666666667 0.50700004103274 78.960 > 3 46 Se 0.57169941229495 0.41666666666667 0.50700004103274 78.960 > 3 47 Se 0.07169941229495 0.75000000000000 0.50700004103274 78.960 > 3 48 Se 0.57169941229495 0.75000000000000 0.50700004103274 78.960 > 3 49 Se 0.07169941229495 0.08333333333333 0.84033337436607 78.960 > 3 50 Se 0.57169941229495 0.08333333333333 0.84033337436607 78.960 > 3 51 Se 0.07169941229495 0.41666666666667 0.84033337436607 78.960 > 3 52 Se 0.57169941229495 0.41666666666667 0.84033337436607 78.960 > 3 53 Se 0.07169941229495 0.75000000000000 0.84033337436607 78.960 > 3 54 Se 0.57169941229495 0.75000000000000 0.84033337436607 78.960 > 3 55 Se 0.42830058770505 0.25000000000000 0.15966662563393 78.960 > 4 56 Se 0.92830058770505 0.25000000000000 0.15966662563393 78.960 > 4 57 Se 0.42830058770505 0.58333333333333 0.15966662563393 78.960 > 4 58 Se 0.92830058770505 0.58333333333333 0.15966662563393 78.960 > 4 59 Se 0.42830058770505 0.91666666666667 0.15966662563393 78.960 > 4 60 Se 0.92830058770505 0.91666666666667 0.15966662563393 78.960 > 4 61 Se 0.42830058770505 0.25000000000000 0.49299995896726 78.960 > 4 62 Se 0.92830058770505 0.25000000000000 0.49299995896726 78.960 > 4 63 Se 0.42830058770505 0.58333333333333 0.49299995896726 78.960 > 4 64 Se 0.92830058770505 0.58333333333333 0.49299995896726 78.960 > 4 65 Se 0.42830058770505 0.91666666666667 0.49299995896726 78.960 > 4 66 Se 0.92830058770505 0.91666666666667 0.49299995896726 78.960 > 4 67 Se 0.42830058770505 0.25000000000000 0.82633329230060 78.960 > 4 68 Se 0.92830058770505 0.25000000000000 0.82633329230060 78.960 > 4 69 Se 0.42830058770505 0.58333333333333 0.82633329230060 78.960 > 4 70 Se 0.92830058770505 0.58333333333333 0.82633329230060 78.960 > 4 71 Se 0.42830058770505 0.91666666666667 0.82633329230060 78.960 > 4 72 Se 0.92830058770505 0.91666666666667 0.82633329230060 78.960 > 4 *73 Sn 0.30873298758709 0.25000000000000 0.13571411894835 118.710 > 5 74 Sn 0.80873298758709 0.25000000000000 0.13571411894835 118.710 > 5 75 Sn 0.30873298758709 0.58333333333333 0.13571411894835 118.710 > 5 76 Sn 0.80873298758709 0.58333333333333 0.13571411894835 118.710 > 5 77 Sn 0.30873298758709 0.91666666666667 0.13571411894835 118.710 > 5 78 Sn 0.80873298758709 0.91666666666667 0.13571411894835 118.710 > 5 79 Sn 0.30873298758709 0.25000000000000 0.46904745228169 118.710 > 5 80 Sn 0.80873298758709 0.25000000000000 0.46904745228169 118.710 > 5 81 Sn 0.30873298758709 0.58333333333333 0.46904745228169 118.710 > 5 82 Sn 0.80873298758709 0.58333333333333 0.46904745228169 118.710 > 5 83 Sn 0.30873298758709 0.91666666666667 0.46904745228169 118.710 > 5 84 Sn 0.80873298758709 0.91666666666667 0.46904745228169 118.710 > 5 85 Sn 0.30873298758709 0.25000000000000 0.80238078561502 118.710 > 5 86 Sn 0.80873298758709 0.25000000000000 0.80238078561502 118.710 > 5 87 Sn 0.30873298758709 0.58333333333333 0.80238078561502 118.710 > 5 88 Sn 0.80873298758709 0.58333333333333 0.80238078561502 118.710 > 5 89 Sn 0.30873298758709 0.91666666666667 0.80238078561502 118.710 > 5 90 Sn 0.80873298758709 0.91666666666667 0.80238078561502 118.710 > 5 91 Sn 0.19126701241291 0.08333333333333 0.19761921438498 118.710 > 6 92 Sn 0.69126701241291 0.08333333333333 0.19761921438498 118.710 > 6 93 Sn 0.19126701241291 0.41666666666667 0.19761921438498 118.710 > 6 94 Sn 0.69126701241291 0.41666666666667 0.19761921438498 118.710 > 6 95 Sn 0.19126701241291 0.75000000000000 0.19761921438498 118.710 > 6 96 Sn 0.69126701241291 0.75000000000000 0.19761921438498 118.710 > 6 97 Sn 0.19126701241291 0.08333333333333 0.53095254771831 118.710 > 6 98 Sn 0.69126701241291 0.08333333333333 0.53095254771831 118.710 > 6 99 Sn 0.19126701241291 0.41666666666667 0.53095254771831 118.710 > 6 100 Sn 0.69126701241291 0.41666666666667 0.53095254771831 118.710 > 6 101 Sn 0.19126701241291 0.75000000000000 0.53095254771831 118.710 > 6 102 Sn 0.69126701241291 0.75000000000000 0.53095254771831 118.710 > 6 103 Sn 0.19126701241291 0.08333333333333 0.86428588105165 118.710 > 6 104 Sn 0.69126701241291 0.08333333333333 0.86428588105165 118.710 > 6 105 Sn 0.19126701241291 0.41666666666667 0.86428588105165 118.710 > 6 106 Sn 0.69126701241291 0.41666666666667 0.86428588105165 118.710 > 6 107 Sn 0.19126701241291 0.75000000000000 0.86428588105165 118.710 > 6 108 Sn 0.69126701241291 0.75000000000000 0.86428588105165 118.710 > 6 109 Sn 0.44126701241291 0.08333333333333 0.30238078561502 118.710 > 7 110 Sn 0.94126701241291 0.08333333333333 0.30238078561502 118.710 > 7 111 Sn 0.44126701241291 0.41666666666667 0.30238078561502 118.710 > 7 112 Sn 0.94126701241291 0.41666666666667 0.30238078561502 118.710 > 7 113 Sn 0.44126701241291 0.75000000000000 0.30238078561502 118.710 > 7 114 Sn 0.94126701241291 0.75000000000000 0.30238078561502 118.710 > 7 115 Sn 0.44126701241291 0.08333333333333 0.63571411894835 118.710 > 7 116 Sn 0.94126701241291 0.08333333333333 0.63571411894835 118.710 > 7 117 Sn 0.44126701241291 0.41666666666667 0.63571411894835 118.710 > 7 118 Sn 0.94126701241291 0.41666666666667 0.63571411894835 118.710 > 7 119 Sn 0.44126701241291 0.75000000000000 0.63571411894835 118.710 > 7 120 Sn 0.94126701241291 0.75000000000000 0.63571411894835 118.710 > 7 121 Sn 0.44126701241291 0.08333333333333 0.96904745228169 118.710 > 7 122 Sn 0.94126701241291 0.08333333333333 0.96904745228169 118.710 > 7 123 Sn 0.44126701241291 0.41666666666667 0.96904745228169 118.710 > 7 124 Sn 0.94126701241291 0.41666666666667 0.96904745228169 118.710 > 7 125 Sn 0.44126701241291 0.75000000000000 0.96904745228169 118.710 > 7 126 Sn 0.94126701241291 0.75000000000000 0.96904745228169 118.710 > 7 127 Sn 0.05873298758709 0.25000000000000 0.03095254771831 118.710 > 8 128 Sn 0.55873298758709 0.25000000000000 0.03095254771831 118.710 > 8 129 Sn 0.05873298758709 0.58333333333333 0.03095254771831 118.710 > 8 130 Sn 0.55873298758709 0.58333333333333 0.03095254771831 118.710 > 8 131 Sn 0.05873298758709 0.91666666666667 0.03095254771831 118.710 > 8 132 Sn 0.55873298758709 0.91666666666667 0.03095254771831 118.710 > 8 133 Sn 0.05873298758709 0.25000000000000 0.36428588105165 118.710 > 8 134 Sn 0.55873298758709 0.25000000000000 0.36428588105165 118.710 > 8 135 Sn 0.05873298758709 0.58333333333333 0.36428588105165 118.710 > 8 136 Sn 0.55873298758709 0.58333333333333 0.36428588105165 118.710 > 8 137 Sn 0.05873298758709 0.91666666666667 0.36428588105165 118.710 > 8 138 Sn 0.55873298758709 0.91666666666667 0.36428588105165 118.710 > 8 139 Sn 0.05873298758709 0.25000000000000 0.69761921438498 118.710 > 8 140 Sn 0.55873298758709 0.25000000000000 0.69761921438498 118.710 > 8 141 Sn 0.05873298758709 0.58333333333333 0.69761921438498 118.710 > 8 142 Sn 0.55873298758709 0.58333333333333 0.69761921438498 118.710 > 8 143 Sn 0.05873298758709 0.91666666666667 0.69761921438498 118.710 > 8 144 Sn 0.55873298758709 0.91666666666667 0.69761921438498 118.710 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 30.6525734 0.0000000 0.0000000 0.0000000 27.6214314 0.0000000 0.0000000 0.0000000 28.4475450 -------------------------- Born effective charges -------------------------- 1 Se -4.3113418 0.0000000 0.8797610 0.0000000 -4.7837119 0.0000000 0.4231946 0.0000000 -3.7865424 2 Se -4.3113418 0.0000000 0.8797610 0.0000000 -4.7837119 0.0000000 0.4231946 0.0000000 -3.7865424 3 Se -4.3113418 0.0000000 -0.8797610 0.0000000 -4.7837119 0.0000000 -0.4231946 0.0000000 -3.7865424 4 Se -4.3113418 0.0000000 -0.8797610 0.0000000 -4.7837119 0.0000000 -0.4231946 0.0000000 -3.7865424 5 Sn 4.3113418 0.0000000 -0.2194397 0.0000000 4.7837119 0.0000000 0.5581158 0.0000000 3.7865424 6 Sn 4.3113418 0.0000000 -0.2194397 0.0000000 4.7837119 0.0000000 0.5581158 0.0000000 3.7865424 7 Sn 4.3113418 0.0000000 0.2194397 0.0000000 4.7837119 0.0000000 -0.5581158 0.0000000 3.7865424 8 Sn 4.3113418 0.0000000 0.2194397 0.0000000 4.7837119 0.0000000 -0.5581158 0.0000000 3.7865424 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 5784/5784 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 732 Number of blocks in projector: 732 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: 192 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 116 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 116 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 116 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 96 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 96 Use standard eigh solver. Tree of FC basis block matrices: - (732, 722), data: False |-- (96, 96), data: True |-- (96, 96), data: True |-- (116, 114), data: True |-- (116, 114), data: True |-- (116, 114), data: True |-- (192, 188), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.008 Solver_block: 100 / 160 - Time: 0.934 Solver_block: 160 / 160 - Time: 0.586 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.539 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 432/432 Permutation basis: 5784/5784 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 732 Number of blocks in projector: 732 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: 192 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 116 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 116 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 116 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 96 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 96 Use standard eigh solver. Tree of FC basis block matrices: - (732, 722), data: False |-- (96, 96), data: True |-- (96, 96), data: True |-- (116, 114), data: True |-- (116, 114), data: True |-- (116, 114), data: True |-- (192, 188), 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 18:36:29]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:36:29]------------------------- 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 3 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.438326719999997 0.000000000000000 0.000000000000000 b 0.000000000000000 4.147836300000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.349152470000000 Atomic positions (fractional): 1 Se 0.35660117541010 0.75000000000000 0.02100012309821 78.960 2 Se 0.64339882458991 0.25000000000000 0.97899987690179 78.960 3 Se 0.14339882458990 0.25000000000000 0.52100012309821 78.960 4 Se 0.85660117541009 0.75000000000000 0.47899987690179 78.960 5 Sn 0.61746597517419 0.75000000000000 0.40714235684506 118.710 6 Sn 0.38253402482581 0.25000000000000 0.59285764315494 118.710 7 Sn 0.88253402482581 0.25000000000000 0.90714235684506 118.710 8 Sn 0.11746597517419 0.75000000000000 0.09285764315494 118.710 -------------------------------- supercell --------------------------------- Lattice vectors: a 22.876653439999995 0.000000000000000 0.000000000000000 b 0.000000000000000 12.443508899999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.047457410000000 Atomic positions (fractional): 1 Se 0.17830058770505 0.25000000000000 0.00700004103274 78.960 > 1 2 Se 0.67830058770505 0.25000000000000 0.00700004103274 78.960 > 1 3 Se 0.17830058770505 0.58333333333333 0.00700004103274 78.960 > 1 4 Se 0.67830058770505 0.58333333333333 0.00700004103274 78.960 > 1 5 Se 0.17830058770505 0.91666666666667 0.00700004103274 78.960 > 1 6 Se 0.67830058770505 0.91666666666667 0.00700004103274 78.960 > 1 7 Se 0.17830058770505 0.25000000000000 0.34033337436607 78.960 > 1 8 Se 0.67830058770505 0.25000000000000 0.34033337436607 78.960 > 1 9 Se 0.17830058770505 0.58333333333333 0.34033337436607 78.960 > 1 10 Se 0.67830058770505 0.58333333333333 0.34033337436607 78.960 > 1 11 Se 0.17830058770505 0.91666666666667 0.34033337436607 78.960 > 1 12 Se 0.67830058770505 0.91666666666667 0.34033337436607 78.960 > 1 13 Se 0.17830058770505 0.25000000000000 0.67366670769940 78.960 > 1 14 Se 0.67830058770505 0.25000000000000 0.67366670769940 78.960 > 1 15 Se 0.17830058770505 0.58333333333333 0.67366670769940 78.960 > 1 16 Se 0.67830058770505 0.58333333333333 0.67366670769940 78.960 > 1 17 Se 0.17830058770505 0.91666666666667 0.67366670769940 78.960 > 1 18 Se 0.67830058770505 0.91666666666667 0.67366670769940 78.960 > 1 19 Se 0.32169941229495 0.08333333333333 0.32633329230060 78.960 > 19 20 Se 0.82169941229495 0.08333333333333 0.32633329230060 78.960 > 19 21 Se 0.32169941229495 0.41666666666667 0.32633329230060 78.960 > 19 22 Se 0.82169941229495 0.41666666666667 0.32633329230060 78.960 > 19 23 Se 0.32169941229495 0.75000000000000 0.32633329230060 78.960 > 19 24 Se 0.82169941229495 0.75000000000000 0.32633329230060 78.960 > 19 25 Se 0.32169941229495 0.08333333333333 0.65966662563393 78.960 > 19 26 Se 0.82169941229495 0.08333333333333 0.65966662563393 78.960 > 19 27 Se 0.32169941229495 0.41666666666667 0.65966662563393 78.960 > 19 28 Se 0.82169941229495 0.41666666666667 0.65966662563393 78.960 > 19 29 Se 0.32169941229495 0.75000000000000 0.65966662563393 78.960 > 19 30 Se 0.82169941229495 0.75000000000000 0.65966662563393 78.960 > 19 31 Se 0.32169941229495 0.08333333333333 0.99299995896726 78.960 > 19 32 Se 0.82169941229495 0.08333333333333 0.99299995896726 78.960 > 19 33 Se 0.32169941229495 0.41666666666667 0.99299995896726 78.960 > 19 34 Se 0.82169941229495 0.41666666666667 0.99299995896726 78.960 > 19 35 Se 0.32169941229495 0.75000000000000 0.99299995896726 78.960 > 19 36 Se 0.82169941229495 0.75000000000000 0.99299995896726 78.960 > 19 37 Se 0.07169941229495 0.08333333333333 0.17366670769940 78.960 > 37 38 Se 0.57169941229495 0.08333333333333 0.17366670769940 78.960 > 37 39 Se 0.07169941229495 0.41666666666667 0.17366670769940 78.960 > 37 40 Se 0.57169941229495 0.41666666666667 0.17366670769940 78.960 > 37 41 Se 0.07169941229495 0.75000000000000 0.17366670769940 78.960 > 37 42 Se 0.57169941229495 0.75000000000000 0.17366670769940 78.960 > 37 43 Se 0.07169941229495 0.08333333333333 0.50700004103274 78.960 > 37 44 Se 0.57169941229495 0.08333333333333 0.50700004103274 78.960 > 37 45 Se 0.07169941229495 0.41666666666667 0.50700004103274 78.960 > 37 46 Se 0.57169941229495 0.41666666666667 0.50700004103274 78.960 > 37 47 Se 0.07169941229495 0.75000000000000 0.50700004103274 78.960 > 37 48 Se 0.57169941229495 0.75000000000000 0.50700004103274 78.960 > 37 49 Se 0.07169941229495 0.08333333333333 0.84033337436607 78.960 > 37 50 Se 0.57169941229495 0.08333333333333 0.84033337436607 78.960 > 37 51 Se 0.07169941229495 0.41666666666667 0.84033337436607 78.960 > 37 52 Se 0.57169941229495 0.41666666666667 0.84033337436607 78.960 > 37 53 Se 0.07169941229495 0.75000000000000 0.84033337436607 78.960 > 37 54 Se 0.57169941229495 0.75000000000000 0.84033337436607 78.960 > 37 55 Se 0.42830058770505 0.25000000000000 0.15966662563393 78.960 > 55 56 Se 0.92830058770505 0.25000000000000 0.15966662563393 78.960 > 55 57 Se 0.42830058770505 0.58333333333333 0.15966662563393 78.960 > 55 58 Se 0.92830058770505 0.58333333333333 0.15966662563393 78.960 > 55 59 Se 0.42830058770505 0.91666666666667 0.15966662563393 78.960 > 55 60 Se 0.92830058770505 0.91666666666667 0.15966662563393 78.960 > 55 61 Se 0.42830058770505 0.25000000000000 0.49299995896726 78.960 > 55 62 Se 0.92830058770505 0.25000000000000 0.49299995896726 78.960 > 55 63 Se 0.42830058770505 0.58333333333333 0.49299995896726 78.960 > 55 64 Se 0.92830058770505 0.58333333333333 0.49299995896726 78.960 > 55 65 Se 0.42830058770505 0.91666666666667 0.49299995896726 78.960 > 55 66 Se 0.92830058770505 0.91666666666667 0.49299995896726 78.960 > 55 67 Se 0.42830058770505 0.25000000000000 0.82633329230060 78.960 > 55 68 Se 0.92830058770505 0.25000000000000 0.82633329230060 78.960 > 55 69 Se 0.42830058770505 0.58333333333333 0.82633329230060 78.960 > 55 70 Se 0.92830058770505 0.58333333333333 0.82633329230060 78.960 > 55 71 Se 0.42830058770505 0.91666666666667 0.82633329230060 78.960 > 55 72 Se 0.92830058770505 0.91666666666667 0.82633329230060 78.960 > 55 73 Sn 0.30873298758709 0.25000000000000 0.13571411894835 118.710 > 73 74 Sn 0.80873298758709 0.25000000000000 0.13571411894835 118.710 > 73 75 Sn 0.30873298758709 0.58333333333333 0.13571411894835 118.710 > 73 76 Sn 0.80873298758709 0.58333333333333 0.13571411894835 118.710 > 73 77 Sn 0.30873298758709 0.91666666666667 0.13571411894835 118.710 > 73 78 Sn 0.80873298758709 0.91666666666667 0.13571411894835 118.710 > 73 79 Sn 0.30873298758709 0.25000000000000 0.46904745228169 118.710 > 73 80 Sn 0.80873298758709 0.25000000000000 0.46904745228169 118.710 > 73 81 Sn 0.30873298758709 0.58333333333333 0.46904745228169 118.710 > 73 82 Sn 0.80873298758709 0.58333333333333 0.46904745228169 118.710 > 73 83 Sn 0.30873298758709 0.91666666666667 0.46904745228169 118.710 > 73 84 Sn 0.80873298758709 0.91666666666667 0.46904745228169 118.710 > 73 85 Sn 0.30873298758709 0.25000000000000 0.80238078561502 118.710 > 73 86 Sn 0.80873298758709 0.25000000000000 0.80238078561502 118.710 > 73 87 Sn 0.30873298758709 0.58333333333333 0.80238078561502 118.710 > 73 88 Sn 0.80873298758709 0.58333333333333 0.80238078561502 118.710 > 73 89 Sn 0.30873298758709 0.91666666666667 0.80238078561502 118.710 > 73 90 Sn 0.80873298758709 0.91666666666667 0.80238078561502 118.710 > 73 91 Sn 0.19126701241291 0.08333333333333 0.19761921438498 118.710 > 91 92 Sn 0.69126701241291 0.08333333333333 0.19761921438498 118.710 > 91 93 Sn 0.19126701241291 0.41666666666667 0.19761921438498 118.710 > 91 94 Sn 0.69126701241291 0.41666666666667 0.19761921438498 118.710 > 91 95 Sn 0.19126701241291 0.75000000000000 0.19761921438498 118.710 > 91 96 Sn 0.69126701241291 0.75000000000000 0.19761921438498 118.710 > 91 97 Sn 0.19126701241291 0.08333333333333 0.53095254771831 118.710 > 91 98 Sn 0.69126701241291 0.08333333333333 0.53095254771831 118.710 > 91 99 Sn 0.19126701241291 0.41666666666667 0.53095254771831 118.710 > 91 100 Sn 0.69126701241291 0.41666666666667 0.53095254771831 118.710 > 91 101 Sn 0.19126701241291 0.75000000000000 0.53095254771831 118.710 > 91 102 Sn 0.69126701241291 0.75000000000000 0.53095254771831 118.710 > 91 103 Sn 0.19126701241291 0.08333333333333 0.86428588105165 118.710 > 91 104 Sn 0.69126701241291 0.08333333333333 0.86428588105165 118.710 > 91 105 Sn 0.19126701241291 0.41666666666667 0.86428588105165 118.710 > 91 106 Sn 0.69126701241291 0.41666666666667 0.86428588105165 118.710 > 91 107 Sn 0.19126701241291 0.75000000000000 0.86428588105165 118.710 > 91 108 Sn 0.69126701241291 0.75000000000000 0.86428588105165 118.710 > 91 109 Sn 0.44126701241291 0.08333333333333 0.30238078561502 118.710 > 109 110 Sn 0.94126701241291 0.08333333333333 0.30238078561502 118.710 > 109 111 Sn 0.44126701241291 0.41666666666667 0.30238078561502 118.710 > 109 112 Sn 0.94126701241291 0.41666666666667 0.30238078561502 118.710 > 109 113 Sn 0.44126701241291 0.75000000000000 0.30238078561502 118.710 > 109 114 Sn 0.94126701241291 0.75000000000000 0.30238078561502 118.710 > 109 115 Sn 0.44126701241291 0.08333333333333 0.63571411894835 118.710 > 109 116 Sn 0.94126701241291 0.08333333333333 0.63571411894835 118.710 > 109 117 Sn 0.44126701241291 0.41666666666667 0.63571411894835 118.710 > 109 118 Sn 0.94126701241291 0.41666666666667 0.63571411894835 118.710 > 109 119 Sn 0.44126701241291 0.75000000000000 0.63571411894835 118.710 > 109 120 Sn 0.94126701241291 0.75000000000000 0.63571411894835 118.710 > 109 121 Sn 0.44126701241291 0.08333333333333 0.96904745228169 118.710 > 109 122 Sn 0.94126701241291 0.08333333333333 0.96904745228169 118.710 > 109 123 Sn 0.44126701241291 0.41666666666667 0.96904745228169 118.710 > 109 124 Sn 0.94126701241291 0.41666666666667 0.96904745228169 118.710 > 109 125 Sn 0.44126701241291 0.75000000000000 0.96904745228169 118.710 > 109 126 Sn 0.94126701241291 0.75000000000000 0.96904745228169 118.710 > 109 127 Sn 0.05873298758709 0.25000000000000 0.03095254771831 118.710 > 127 128 Sn 0.55873298758709 0.25000000000000 0.03095254771831 118.710 > 127 129 Sn 0.05873298758709 0.58333333333333 0.03095254771831 118.710 > 127 130 Sn 0.55873298758709 0.58333333333333 0.03095254771831 118.710 > 127 131 Sn 0.05873298758709 0.91666666666667 0.03095254771831 118.710 > 127 132 Sn 0.55873298758709 0.91666666666667 0.03095254771831 118.710 > 127 133 Sn 0.05873298758709 0.25000000000000 0.36428588105165 118.710 > 127 134 Sn 0.55873298758709 0.25000000000000 0.36428588105165 118.710 > 127 135 Sn 0.05873298758709 0.58333333333333 0.36428588105165 118.710 > 127 136 Sn 0.55873298758709 0.58333333333333 0.36428588105165 118.710 > 127 137 Sn 0.05873298758709 0.91666666666667 0.36428588105165 118.710 > 127 138 Sn 0.55873298758709 0.91666666666667 0.36428588105165 118.710 > 127 139 Sn 0.05873298758709 0.25000000000000 0.69761921438498 118.710 > 127 140 Sn 0.55873298758709 0.25000000000000 0.69761921438498 118.710 > 127 141 Sn 0.05873298758709 0.58333333333333 0.69761921438498 118.710 > 127 142 Sn 0.55873298758709 0.58333333333333 0.69761921438498 118.710 > 127 143 Sn 0.05873298758709 0.91666666666667 0.69761921438498 118.710 > 127 144 Sn 0.55873298758709 0.91666666666667 0.69761921438498 118.710 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 30.6525734 0.0000000 0.0000000 0.0000000 27.6214314 0.0000000 0.0000000 0.0000000 28.4475450 -------------------------- Born effective charges -------------------------- 1 Se -4.3113418 0.0000000 0.8797610 0.0000000 -4.7837119 0.0000000 0.4231946 0.0000000 -3.7865424 2 Se -4.3113418 0.0000000 0.8797610 0.0000000 -4.7837119 0.0000000 0.4231946 0.0000000 -3.7865424 3 Se -4.3113418 0.0000000 -0.8797610 0.0000000 -4.7837119 0.0000000 -0.4231946 0.0000000 -3.7865424 4 Se -4.3113418 0.0000000 -0.8797610 0.0000000 -4.7837119 0.0000000 -0.4231946 0.0000000 -3.7865424 5 Sn 4.3113418 0.0000000 -0.2194397 0.0000000 4.7837119 0.0000000 0.5581158 0.0000000 3.7865424 6 Sn 4.3113418 0.0000000 -0.2194397 0.0000000 4.7837119 0.0000000 0.5581158 0.0000000 3.7865424 7 Sn 4.3113418 0.0000000 0.2194397 0.0000000 4.7837119 0.0000000 -0.5581158 0.0000000 3.7865424 8 Sn 4.3113418 0.0000000 0.2194397 0.0000000 4.7837119 0.0000000 -0.5581158 0.0000000 3.7865424 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 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 (yxy) 0.00000000 (yxy) 0.00000000 (yyx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zx) 0.00000000 (zx) 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 18:36:40]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:36:40]------------------------- 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 3 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.438326719999997 0.000000000000000 0.000000000000000 b 0.000000000000000 4.147836300000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.349152470000000 Atomic positions (fractional): 1 Se 0.35660117541010 0.75000000000000 0.02100012309821 78.960 2 Se 0.64339882458991 0.25000000000000 0.97899987690179 78.960 3 Se 0.14339882458990 0.25000000000000 0.52100012309821 78.960 4 Se 0.85660117541009 0.75000000000000 0.47899987690179 78.960 5 Sn 0.61746597517419 0.75000000000000 0.40714235684506 118.710 6 Sn 0.38253402482581 0.25000000000000 0.59285764315494 118.710 7 Sn 0.88253402482581 0.25000000000000 0.90714235684506 118.710 8 Sn 0.11746597517419 0.75000000000000 0.09285764315494 118.710 -------------------------------- supercell --------------------------------- Lattice vectors: a 22.876653439999995 0.000000000000000 0.000000000000000 b 0.000000000000000 12.443508899999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.047457410000000 Atomic positions (fractional): 1 Se 0.17830058770505 0.25000000000000 0.00700004103274 78.960 > 1 2 Se 0.67830058770505 0.25000000000000 0.00700004103274 78.960 > 1 3 Se 0.17830058770505 0.58333333333333 0.00700004103274 78.960 > 1 4 Se 0.67830058770505 0.58333333333333 0.00700004103274 78.960 > 1 5 Se 0.17830058770505 0.91666666666667 0.00700004103274 78.960 > 1 6 Se 0.67830058770505 0.91666666666667 0.00700004103274 78.960 > 1 7 Se 0.17830058770505 0.25000000000000 0.34033337436607 78.960 > 1 8 Se 0.67830058770505 0.25000000000000 0.34033337436607 78.960 > 1 9 Se 0.17830058770505 0.58333333333333 0.34033337436607 78.960 > 1 10 Se 0.67830058770505 0.58333333333333 0.34033337436607 78.960 > 1 11 Se 0.17830058770505 0.91666666666667 0.34033337436607 78.960 > 1 12 Se 0.67830058770505 0.91666666666667 0.34033337436607 78.960 > 1 13 Se 0.17830058770505 0.25000000000000 0.67366670769940 78.960 > 1 14 Se 0.67830058770505 0.25000000000000 0.67366670769940 78.960 > 1 15 Se 0.17830058770505 0.58333333333333 0.67366670769940 78.960 > 1 16 Se 0.67830058770505 0.58333333333333 0.67366670769940 78.960 > 1 17 Se 0.17830058770505 0.91666666666667 0.67366670769940 78.960 > 1 18 Se 0.67830058770505 0.91666666666667 0.67366670769940 78.960 > 1 19 Se 0.32169941229495 0.08333333333333 0.32633329230060 78.960 > 19 20 Se 0.82169941229495 0.08333333333333 0.32633329230060 78.960 > 19 21 Se 0.32169941229495 0.41666666666667 0.32633329230060 78.960 > 19 22 Se 0.82169941229495 0.41666666666667 0.32633329230060 78.960 > 19 23 Se 0.32169941229495 0.75000000000000 0.32633329230060 78.960 > 19 24 Se 0.82169941229495 0.75000000000000 0.32633329230060 78.960 > 19 25 Se 0.32169941229495 0.08333333333333 0.65966662563393 78.960 > 19 26 Se 0.82169941229495 0.08333333333333 0.65966662563393 78.960 > 19 27 Se 0.32169941229495 0.41666666666667 0.65966662563393 78.960 > 19 28 Se 0.82169941229495 0.41666666666667 0.65966662563393 78.960 > 19 29 Se 0.32169941229495 0.75000000000000 0.65966662563393 78.960 > 19 30 Se 0.82169941229495 0.75000000000000 0.65966662563393 78.960 > 19 31 Se 0.32169941229495 0.08333333333333 0.99299995896726 78.960 > 19 32 Se 0.82169941229495 0.08333333333333 0.99299995896726 78.960 > 19 33 Se 0.32169941229495 0.41666666666667 0.99299995896726 78.960 > 19 34 Se 0.82169941229495 0.41666666666667 0.99299995896726 78.960 > 19 35 Se 0.32169941229495 0.75000000000000 0.99299995896726 78.960 > 19 36 Se 0.82169941229495 0.75000000000000 0.99299995896726 78.960 > 19 37 Se 0.07169941229495 0.08333333333333 0.17366670769940 78.960 > 37 38 Se 0.57169941229495 0.08333333333333 0.17366670769940 78.960 > 37 39 Se 0.07169941229495 0.41666666666667 0.17366670769940 78.960 > 37 40 Se 0.57169941229495 0.41666666666667 0.17366670769940 78.960 > 37 41 Se 0.07169941229495 0.75000000000000 0.17366670769940 78.960 > 37 42 Se 0.57169941229495 0.75000000000000 0.17366670769940 78.960 > 37 43 Se 0.07169941229495 0.08333333333333 0.50700004103274 78.960 > 37 44 Se 0.57169941229495 0.08333333333333 0.50700004103274 78.960 > 37 45 Se 0.07169941229495 0.41666666666667 0.50700004103274 78.960 > 37 46 Se 0.57169941229495 0.41666666666667 0.50700004103274 78.960 > 37 47 Se 0.07169941229495 0.75000000000000 0.50700004103274 78.960 > 37 48 Se 0.57169941229495 0.75000000000000 0.50700004103274 78.960 > 37 49 Se 0.07169941229495 0.08333333333333 0.84033337436607 78.960 > 37 50 Se 0.57169941229495 0.08333333333333 0.84033337436607 78.960 > 37 51 Se 0.07169941229495 0.41666666666667 0.84033337436607 78.960 > 37 52 Se 0.57169941229495 0.41666666666667 0.84033337436607 78.960 > 37 53 Se 0.07169941229495 0.75000000000000 0.84033337436607 78.960 > 37 54 Se 0.57169941229495 0.75000000000000 0.84033337436607 78.960 > 37 55 Se 0.42830058770505 0.25000000000000 0.15966662563393 78.960 > 55 56 Se 0.92830058770505 0.25000000000000 0.15966662563393 78.960 > 55 57 Se 0.42830058770505 0.58333333333333 0.15966662563393 78.960 > 55 58 Se 0.92830058770505 0.58333333333333 0.15966662563393 78.960 > 55 59 Se 0.42830058770505 0.91666666666667 0.15966662563393 78.960 > 55 60 Se 0.92830058770505 0.91666666666667 0.15966662563393 78.960 > 55 61 Se 0.42830058770505 0.25000000000000 0.49299995896726 78.960 > 55 62 Se 0.92830058770505 0.25000000000000 0.49299995896726 78.960 > 55 63 Se 0.42830058770505 0.58333333333333 0.49299995896726 78.960 > 55 64 Se 0.92830058770505 0.58333333333333 0.49299995896726 78.960 > 55 65 Se 0.42830058770505 0.91666666666667 0.49299995896726 78.960 > 55 66 Se 0.92830058770505 0.91666666666667 0.49299995896726 78.960 > 55 67 Se 0.42830058770505 0.25000000000000 0.82633329230060 78.960 > 55 68 Se 0.92830058770505 0.25000000000000 0.82633329230060 78.960 > 55 69 Se 0.42830058770505 0.58333333333333 0.82633329230060 78.960 > 55 70 Se 0.92830058770505 0.58333333333333 0.82633329230060 78.960 > 55 71 Se 0.42830058770505 0.91666666666667 0.82633329230060 78.960 > 55 72 Se 0.92830058770505 0.91666666666667 0.82633329230060 78.960 > 55 73 Sn 0.30873298758709 0.25000000000000 0.13571411894835 118.710 > 73 74 Sn 0.80873298758709 0.25000000000000 0.13571411894835 118.710 > 73 75 Sn 0.30873298758709 0.58333333333333 0.13571411894835 118.710 > 73 76 Sn 0.80873298758709 0.58333333333333 0.13571411894835 118.710 > 73 77 Sn 0.30873298758709 0.91666666666667 0.13571411894835 118.710 > 73 78 Sn 0.80873298758709 0.91666666666667 0.13571411894835 118.710 > 73 79 Sn 0.30873298758709 0.25000000000000 0.46904745228169 118.710 > 73 80 Sn 0.80873298758709 0.25000000000000 0.46904745228169 118.710 > 73 81 Sn 0.30873298758709 0.58333333333333 0.46904745228169 118.710 > 73 82 Sn 0.80873298758709 0.58333333333333 0.46904745228169 118.710 > 73 83 Sn 0.30873298758709 0.91666666666667 0.46904745228169 118.710 > 73 84 Sn 0.80873298758709 0.91666666666667 0.46904745228169 118.710 > 73 85 Sn 0.30873298758709 0.25000000000000 0.80238078561502 118.710 > 73 86 Sn 0.80873298758709 0.25000000000000 0.80238078561502 118.710 > 73 87 Sn 0.30873298758709 0.58333333333333 0.80238078561502 118.710 > 73 88 Sn 0.80873298758709 0.58333333333333 0.80238078561502 118.710 > 73 89 Sn 0.30873298758709 0.91666666666667 0.80238078561502 118.710 > 73 90 Sn 0.80873298758709 0.91666666666667 0.80238078561502 118.710 > 73 91 Sn 0.19126701241291 0.08333333333333 0.19761921438498 118.710 > 91 92 Sn 0.69126701241291 0.08333333333333 0.19761921438498 118.710 > 91 93 Sn 0.19126701241291 0.41666666666667 0.19761921438498 118.710 > 91 94 Sn 0.69126701241291 0.41666666666667 0.19761921438498 118.710 > 91 95 Sn 0.19126701241291 0.75000000000000 0.19761921438498 118.710 > 91 96 Sn 0.69126701241291 0.75000000000000 0.19761921438498 118.710 > 91 97 Sn 0.19126701241291 0.08333333333333 0.53095254771831 118.710 > 91 98 Sn 0.69126701241291 0.08333333333333 0.53095254771831 118.710 > 91 99 Sn 0.19126701241291 0.41666666666667 0.53095254771831 118.710 > 91 100 Sn 0.69126701241291 0.41666666666667 0.53095254771831 118.710 > 91 101 Sn 0.19126701241291 0.75000000000000 0.53095254771831 118.710 > 91 102 Sn 0.69126701241291 0.75000000000000 0.53095254771831 118.710 > 91 103 Sn 0.19126701241291 0.08333333333333 0.86428588105165 118.710 > 91 104 Sn 0.69126701241291 0.08333333333333 0.86428588105165 118.710 > 91 105 Sn 0.19126701241291 0.41666666666667 0.86428588105165 118.710 > 91 106 Sn 0.69126701241291 0.41666666666667 0.86428588105165 118.710 > 91 107 Sn 0.19126701241291 0.75000000000000 0.86428588105165 118.710 > 91 108 Sn 0.69126701241291 0.75000000000000 0.86428588105165 118.710 > 91 109 Sn 0.44126701241291 0.08333333333333 0.30238078561502 118.710 > 109 110 Sn 0.94126701241291 0.08333333333333 0.30238078561502 118.710 > 109 111 Sn 0.44126701241291 0.41666666666667 0.30238078561502 118.710 > 109 112 Sn 0.94126701241291 0.41666666666667 0.30238078561502 118.710 > 109 113 Sn 0.44126701241291 0.75000000000000 0.30238078561502 118.710 > 109 114 Sn 0.94126701241291 0.75000000000000 0.30238078561502 118.710 > 109 115 Sn 0.44126701241291 0.08333333333333 0.63571411894835 118.710 > 109 116 Sn 0.94126701241291 0.08333333333333 0.63571411894835 118.710 > 109 117 Sn 0.44126701241291 0.41666666666667 0.63571411894835 118.710 > 109 118 Sn 0.94126701241291 0.41666666666667 0.63571411894835 118.710 > 109 119 Sn 0.44126701241291 0.75000000000000 0.63571411894835 118.710 > 109 120 Sn 0.94126701241291 0.75000000000000 0.63571411894835 118.710 > 109 121 Sn 0.44126701241291 0.08333333333333 0.96904745228169 118.710 > 109 122 Sn 0.94126701241291 0.08333333333333 0.96904745228169 118.710 > 109 123 Sn 0.44126701241291 0.41666666666667 0.96904745228169 118.710 > 109 124 Sn 0.94126701241291 0.41666666666667 0.96904745228169 118.710 > 109 125 Sn 0.44126701241291 0.75000000000000 0.96904745228169 118.710 > 109 126 Sn 0.94126701241291 0.75000000000000 0.96904745228169 118.710 > 109 127 Sn 0.05873298758709 0.25000000000000 0.03095254771831 118.710 > 127 128 Sn 0.55873298758709 0.25000000000000 0.03095254771831 118.710 > 127 129 Sn 0.05873298758709 0.58333333333333 0.03095254771831 118.710 > 127 130 Sn 0.55873298758709 0.58333333333333 0.03095254771831 118.710 > 127 131 Sn 0.05873298758709 0.91666666666667 0.03095254771831 118.710 > 127 132 Sn 0.55873298758709 0.91666666666667 0.03095254771831 118.710 > 127 133 Sn 0.05873298758709 0.25000000000000 0.36428588105165 118.710 > 127 134 Sn 0.55873298758709 0.25000000000000 0.36428588105165 118.710 > 127 135 Sn 0.05873298758709 0.58333333333333 0.36428588105165 118.710 > 127 136 Sn 0.55873298758709 0.58333333333333 0.36428588105165 118.710 > 127 137 Sn 0.05873298758709 0.91666666666667 0.36428588105165 118.710 > 127 138 Sn 0.55873298758709 0.91666666666667 0.36428588105165 118.710 > 127 139 Sn 0.05873298758709 0.25000000000000 0.69761921438498 118.710 > 127 140 Sn 0.55873298758709 0.25000000000000 0.69761921438498 118.710 > 127 141 Sn 0.05873298758709 0.58333333333333 0.69761921438498 118.710 > 127 142 Sn 0.55873298758709 0.58333333333333 0.69761921438498 118.710 > 127 143 Sn 0.05873298758709 0.91666666666667 0.69761921438498 118.710 > 127 144 Sn 0.55873298758709 0.91666666666667 0.69761921438498 118.710 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 30.6525734 0.0000000 0.0000000 0.0000000 27.6214314 0.0000000 0.0000000 0.0000000 28.4475450 -------------------------- Born effective charges -------------------------- 1 Se -4.3113418 0.0000000 0.8797610 0.0000000 -4.7837119 0.0000000 0.4231946 0.0000000 -3.7865424 2 Se -4.3113418 0.0000000 0.8797610 0.0000000 -4.7837119 0.0000000 0.4231946 0.0000000 -3.7865424 3 Se -4.3113418 0.0000000 -0.8797610 0.0000000 -4.7837119 0.0000000 -0.4231946 0.0000000 -3.7865424 4 Se -4.3113418 0.0000000 -0.8797610 0.0000000 -4.7837119 0.0000000 -0.4231946 0.0000000 -3.7865424 5 Sn 4.3113418 0.0000000 -0.2194397 0.0000000 4.7837119 0.0000000 0.5581158 0.0000000 3.7865424 6 Sn 4.3113418 0.0000000 -0.2194397 0.0000000 4.7837119 0.0000000 0.5581158 0.0000000 3.7865424 7 Sn 4.3113418 0.0000000 0.2194397 0.0000000 4.7837119 0.0000000 -0.5581158 0.0000000 3.7865424 8 Sn 4.3113418 0.0000000 0.2194397 0.0000000 4.7837119 0.0000000 -0.5581158 0.0000000 3.7865424 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yxy) 0.00000000 (yxy) 0.00000000 (yyx) 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 ... [ 4 12 11 ] 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: 0.70, Number of G-points: 299, Lambda: 0.39 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/126) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 126 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 0.948 ( 0.000 0.000 0.000) 0.000 1.052 ( 0.000 0.000 0.000) 0.000 1.338 ( 0.000 0.000 0.000) 0.000 1.532 ( 0.000 0.000 0.000) 0.000 1.587 ( 0.000 0.000 0.000) 0.000 1.826 ( 0.000 0.000 0.000) 0.000 1.862 ( 0.000 0.000 0.000) 0.000 1.877 ( 0.000 0.000 0.000) 0.000 2.117 ( 0.000 0.000 0.000) 0.000 2.733 ( 0.000 0.000 0.000) 0.000 3.199 ( 0.000 0.000 0.000) 0.000 3.529 ( 0.000 0.000 0.000) 0.000 3.674 ( 0.000 0.000 0.000) 0.000 3.765 ( 0.000 0.000 0.000) 0.000 3.810 ( 0.000 0.000 0.000) 0.000 3.961 ( 0.000 0.000 0.000) 0.000 4.174 ( 0.000 0.000 0.000) 0.000 4.242 ( 0.000 0.000 0.000) 0.000 4.444 ( 0.000 0.000 0.000) 0.000 4.509 ( 0.000 0.000 0.000) 0.000 5.437 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/126) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.373 ( 16.228 0.000 0.000) 16.228 0.388 ( 16.493 0.000 0.000) 16.493 0.697 ( 30.299 0.000 0.000) 30.299 0.888 ( -5.574 0.000 0.000) 5.574 0.938 ( -8.926 0.000 0.000) 8.926 1.406 ( 4.578 0.000 0.000) 4.578 1.562 ( -2.152 0.000 0.000) 2.152 1.603 ( 4.925 0.000 0.000) 4.925 1.687 ( -12.662 0.000 0.000) 12.662 1.835 ( -3.526 0.000 0.000) 3.526 1.897 ( 3.042 0.000 0.000) 3.042 2.074 ( -3.583 0.000 0.000) 3.583 2.816 ( 6.887 0.000 0.000) 6.887 3.140 ( -5.140 0.000 0.000) 5.140 3.571 ( 3.496 0.000 0.000) 3.496 3.725 ( 4.241 0.000 0.000) 4.241 3.738 ( -2.430 0.000 0.000) 2.430 3.926 ( -3.140 0.000 0.000) 3.140 4.157 ( 0.166 0.000 0.000) 0.166 4.210 ( -2.056 0.000 0.000) 2.056 4.486 ( 2.773 0.000 0.000) 2.773 4.525 ( 1.038 0.000 0.000) 1.038 5.209 ( 9.497 0.000 0.000) 9.497 5.457 ( 0.569 0.000 0.000) 0.569 ======================= Grid point 2 (3/126) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.695 ( -13.054 0.000 0.000) 13.054 0.695 ( 13.054 0.000 0.000) 13.054 0.699 ( -11.631 0.000 0.000) 11.631 0.699 ( 11.631 0.000 0.000) 11.631 1.290 ( -23.203 0.000 0.000) 23.203 1.290 ( 23.203 0.000 0.000) 23.203 1.498 ( -3.632 0.000 0.000) 3.632 1.498 ( 3.632 0.000 0.000) 3.632 1.729 ( -5.852 0.000 0.000) 5.852 1.729 ( 5.852 0.000 0.000) 5.852 1.982 ( -4.406 0.000 0.000) 4.406 1.982 ( 4.406 0.000 0.000) 4.406 2.990 ( -8.084 0.000 0.000) 8.084 2.990 ( 8.084 0.000 0.000) 8.084 3.662 ( -4.291 0.000 0.000) 4.291 3.662 ( 4.291 0.000 0.000) 4.291 3.833 ( -5.034 0.000 0.000) 5.034 3.833 ( 5.034 0.000 0.000) 5.034 4.172 ( -1.269 0.000 0.000) 1.269 4.172 ( 1.269 0.000 0.000) 1.269 4.531 ( -0.894 0.000 0.000) 0.894 4.531 ( 0.894 0.000 0.000) 0.894 5.402 ( -6.289 0.000 0.000) 6.289 5.402 ( 6.289 0.000 0.000) 6.289 ======================= Grid point 5 (4/126) ======================= q-point: ( 0.00 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.301 ( 0.000 15.686 0.000) 15.686 0.381 ( 0.000 19.397 0.000) 19.397 0.643 ( 0.000 31.500 0.000) 31.500 0.995 ( 0.000 4.820 0.000) 4.820 1.158 ( 0.000 9.288 0.000) 9.288 1.280 ( 0.000 -3.554 0.000) 3.554 1.543 ( 0.000 1.296 0.000) 1.296 1.713 ( 0.000 11.721 0.000) 11.721 1.847 ( 0.000 -1.543 0.000) 1.543 1.878 ( 0.000 1.533 0.000) 1.533 1.989 ( 0.000 13.001 0.000) 13.001 2.045 ( 0.000 -3.865 0.000) 3.865 3.418 ( 0.000 16.692 0.000) 16.692 3.623 ( 0.000 10.616 0.000) 10.616 3.714 ( 0.000 3.642 0.000) 3.642 3.782 ( 0.000 -1.468 0.000) 1.468 3.796 ( 0.000 3.059 0.000) 3.059 4.055 ( 0.000 7.631 0.000) 7.631 4.174 ( 0.000 0.148 0.000) 0.148 4.239 ( 0.000 -0.149 0.000) 0.149 4.448 ( 0.000 0.417 0.000) 0.417 4.497 ( 0.000 -1.004 0.000) 1.004 4.793 ( 0.000 5.012 0.000) 5.012 5.425 ( 0.000 -1.167 0.000) 1.167 ======================= Grid point 6 (5/126) ======================= q-point: ( 0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.506 ( 9.005 11.306 0.000) 14.453 0.525 ( 12.668 9.961 0.000) 16.115 0.846 ( -7.428 2.767 0.000) 7.927 0.887 ( 19.044 18.681 0.000) 26.677 1.016 ( -9.323 5.924 0.000) 11.046 1.358 ( 2.735 -0.325 0.000) 2.754 1.603 ( 3.790 0.871 0.000) 3.889 1.713 ( 0.038 11.272 0.000) 11.272 1.809 ( -3.367 -1.234 0.000) 3.586 1.859 ( 0.689 1.951 0.000) 2.069 1.882 ( -8.530 14.080 0.000) 16.462 2.012 ( -3.059 -2.258 0.000) 3.802 3.344 ( -11.593 26.344 0.000) 28.782 3.374 ( -3.598 18.093 0.000) 18.447 3.653 ( 2.907 8.459 0.000) 8.945 3.768 ( 4.175 4.516 0.000) 6.151 3.821 ( -2.710 6.840 0.000) 7.357 3.961 ( -3.682 5.195 0.000) 6.367 4.168 ( 0.238 1.058 0.000) 1.085 4.215 ( -1.630 0.516 0.000) 1.709 4.487 ( 2.671 0.111 0.000) 2.674 4.529 ( 1.041 0.205 0.000) 1.061 5.104 ( 15.069 -6.141 0.000) 16.272 5.436 ( -0.102 -1.846 0.000) 1.848 ======================= Grid point 7 (6/126) ======================= q-point: (-0.50 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.688 ( -6.120 2.127 0.000) 6.479 0.688 ( 6.120 2.127 0.000) 6.479 0.795 ( -9.971 7.702 0.000) 12.599 0.795 ( 9.971 7.702 0.000) 12.599 1.278 ( -12.410 3.897 0.000) 13.008 1.278 ( 12.410 3.897 0.000) 13.008 1.702 ( -5.625 3.315 0.000) 6.529 1.702 ( 5.625 3.315 0.000) 6.529 1.729 ( -2.917 11.908 0.000) 12.260 1.729 ( 2.917 11.908 0.000) 12.260 1.927 ( -4.306 -1.054 0.000) 4.433 1.927 ( 4.306 -1.054 0.000) 4.433 3.291 ( -2.873 21.700 0.000) 21.889 3.291 ( 2.873 21.700 0.000) 21.889 3.738 ( -4.360 7.197 0.000) 8.415 3.738 ( 4.360 7.197 0.000) 8.415 3.870 ( -4.688 4.384 0.000) 6.418 3.870 ( 4.688 4.384 0.000) 6.418 4.183 ( -1.148 1.127 0.000) 1.608 4.183 ( 1.148 1.127 0.000) 1.608 4.532 ( -1.020 0.136 0.000) 1.029 4.532 ( 1.020 0.136 0.000) 1.029 5.360 ( -7.731 -3.513 0.000) 8.492 5.360 ( 7.731 -3.513 0.000) 8.492 ======================= Grid point 10 (7/126) ======================= q-point: ( 0.00 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.626 ( 0.000 16.286 0.000) 16.286 0.775 ( 0.000 19.423 0.000) 19.423 1.113 ( 0.000 9.551 0.000) 9.551 1.251 ( 0.000 1.121 0.000) 1.121 1.279 ( 0.000 28.502 0.000) 28.502 1.361 ( 0.000 9.666 0.000) 9.666 1.595 ( 0.000 4.081 0.000) 4.081 1.824 ( 0.000 -0.088 0.000) 0.088 1.921 ( 0.000 2.768 0.000) 2.768 2.016 ( 0.000 17.478 0.000) 17.478 2.068 ( 0.000 7.084 0.000) 7.084 2.296 ( 0.000 16.578 0.000) 16.578 3.691 ( 0.000 11.496 0.000) 11.496 3.767 ( 0.000 -0.159 0.000) 0.159 3.797 ( 0.000 3.986 0.000) 3.986 3.880 ( 0.000 5.021 0.000) 5.021 3.989 ( 0.000 22.088 0.000) 22.088 4.191 ( 0.000 1.936 0.000) 1.936 4.227 ( 0.000 8.890 0.000) 8.890 4.243 ( 0.000 0.685 0.000) 0.685 4.464 ( 0.000 1.205 0.000) 1.205 4.472 ( 0.000 -1.509 0.000) 1.509 4.914 ( 0.000 6.417 0.000) 6.417 5.394 ( 0.000 -1.830 0.000) 1.830 ======================= Grid point 11 (8/126) ======================= q-point: ( 0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.747 ( 8.722 12.381 0.000) 15.144 0.802 ( 2.133 16.975 0.000) 17.108 1.004 ( -7.925 11.342 0.000) 13.836 1.124 ( -7.802 5.329 0.000) 9.448 1.341 ( 5.821 23.482 0.000) 24.193 1.436 ( 3.092 6.631 0.000) 7.316 1.646 ( 3.791 3.868 0.000) 5.416 1.806 ( -1.665 1.484 0.000) 2.230 1.878 ( 0.277 6.267 0.000) 6.274 2.038 ( -2.828 7.644 0.000) 8.151 2.067 ( 1.880 16.548 0.000) 16.655 2.229 ( -5.439 17.473 0.000) 18.300 3.662 ( -4.104 9.004 0.000) 9.896 3.679 ( -1.378 11.783 0.000) 11.863 3.808 ( 1.423 4.810 0.000) 5.016 3.904 ( -0.676 2.679 0.000) 2.763 4.017 ( 2.469 19.604 0.000) 19.759 4.175 ( -3.649 11.519 0.000) 12.083 4.203 ( 0.650 3.471 0.000) 3.531 4.235 ( -0.605 1.565 0.000) 1.678 4.494 ( 2.274 0.650 0.000) 2.365 4.524 ( 2.231 -0.820 0.000) 2.377 5.051 ( 11.285 0.745 0.000) 11.309 5.392 ( -1.200 -2.403 0.000) 2.686 ======================= Grid point 12 (9/126) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.854 ( -2.326 13.080 0.000) 13.286 0.854 ( 2.326 13.080 0.000) 13.286 0.957 ( -6.898 8.857 0.000) 11.226 0.957 ( 6.898 8.857 0.000) 11.226 1.447 ( -2.446 10.437 0.000) 10.720 1.447 ( 2.446 10.437 0.000) 10.720 1.744 ( -4.245 4.395 0.000) 6.110 1.744 ( 4.245 4.395 0.000) 6.110 1.947 ( -4.863 8.147 0.000) 9.488 1.947 ( 4.863 8.147 0.000) 9.488 2.115 ( -3.643 17.914 0.000) 18.280 2.115 ( 3.643 17.914 0.000) 18.280 3.640 ( -1.354 12.323 0.000) 12.398 3.640 ( 1.354 12.323 0.000) 12.398 3.859 ( -2.773 4.133 0.000) 4.977 3.859 ( 2.773 4.133 0.000) 4.977 4.089 ( -3.879 15.750 0.000) 16.220 4.089 ( 3.879 15.750 0.000) 16.220 4.220 ( -0.740 2.724 0.000) 2.823 4.220 ( 0.740 2.724 0.000) 2.823 4.536 ( -1.007 0.201 0.000) 1.027 4.536 ( 1.007 0.201 0.000) 1.027 5.292 ( -8.516 -2.741 0.000) 8.947 5.292 ( 8.516 -2.741 0.000) 8.947 ======================= Grid point 15 (10/126) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.942 ( 0.000 14.852 0.000) 14.852 1.143 ( 0.000 16.699 0.000) 16.699 1.308 ( 0.000 10.029 0.000) 10.029 1.322 ( 0.000 5.459 0.000) 5.459 1.538 ( 0.000 8.486 0.000) 8.486 1.710 ( 0.000 7.220 0.000) 7.220 1.786 ( 0.000 16.960 0.000) 16.960 1.858 ( 0.000 3.391 0.000) 3.391 2.029 ( 0.000 11.844 0.000) 11.844 2.303 ( 0.000 14.724 0.000) 14.724 2.379 ( 0.000 17.837 0.000) 17.837 2.629 ( 0.000 15.945 0.000) 15.945 3.771 ( 0.000 0.656 0.000) 0.656 3.866 ( 0.000 3.254 0.000) 3.254 3.919 ( 0.000 11.008 0.000) 11.008 3.988 ( 0.000 5.436 0.000) 5.436 4.259 ( 0.000 4.691 0.000) 4.691 4.270 ( 0.000 1.972 0.000) 1.972 4.388 ( 0.000 16.000 0.000) 16.000 4.394 ( 0.000 7.472 0.000) 7.472 4.435 ( 0.000 -2.236 0.000) 2.236 4.505 ( 0.000 3.457 0.000) 3.457 5.025 ( 0.000 4.049 0.000) 4.049 5.350 ( 0.000 -2.706 0.000) 2.706 ======================= Grid point 16 (11/126) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.008 ( 5.082 13.067 0.000) 14.021 1.142 ( -0.229 15.746 0.000) 15.748 1.249 ( -4.346 12.205 0.000) 12.956 1.256 ( -4.563 7.892 0.000) 9.117 1.582 ( 2.801 7.756 0.000) 8.246 1.702 ( -2.867 10.037 0.000) 10.438 1.787 ( 2.871 9.681 0.000) 10.098 1.863 ( 0.294 4.070 0.000) 4.081 2.078 ( 4.734 15.639 0.000) 16.340 2.282 ( -2.063 15.173 0.000) 15.312 2.417 ( 2.358 17.220 0.000) 17.380 2.578 ( -4.248 16.616 0.000) 17.150 3.775 ( 0.799 3.207 0.000) 3.305 3.848 ( -1.456 4.525 0.000) 4.753 3.937 ( 1.355 9.398 0.000) 9.495 3.987 ( -0.358 5.683 0.000) 5.694 4.260 ( 0.028 3.697 0.000) 3.697 4.265 ( -0.333 2.600 0.000) 2.621 4.389 ( 0.162 7.247 0.000) 7.249 4.398 ( 0.355 15.270 0.000) 15.275 4.506 ( 3.841 -0.134 0.000) 3.843 4.517 ( 1.301 1.834 0.000) 2.249 5.093 ( 6.216 2.224 0.000) 6.602 5.342 ( -1.503 -2.737 0.000) 3.122 ======================= Grid point 17 (12/126) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.115 ( -3.545 11.383 0.000) 11.922 1.115 ( 3.545 11.383 0.000) 11.922 1.185 ( -0.078 13.740 0.000) 13.740 1.185 ( 0.078 13.740 0.000) 13.740 1.639 ( -2.528 8.746 0.000) 9.104 1.639 ( 2.528 8.746 0.000) 9.104 1.851 ( -1.865 5.662 0.000) 5.961 1.851 ( 1.865 5.662 0.000) 5.961 2.202 ( -5.329 16.302 0.000) 17.150 2.202 ( 5.329 16.302 0.000) 17.150 2.479 ( -3.855 17.361 0.000) 17.784 2.479 ( 3.855 17.361 0.000) 17.784 3.809 ( -1.999 5.045 0.000) 5.427 3.809 ( 1.999 5.045 0.000) 5.427 3.968 ( -1.315 7.374 0.000) 7.491 3.968 ( 1.315 7.374 0.000) 7.491 4.260 ( -0.066 3.126 0.000) 3.127 4.260 ( 0.066 3.126 0.000) 3.127 4.396 ( -0.359 11.143 0.000) 11.149 4.396 ( 0.359 11.143 0.000) 11.149 4.544 ( -0.346 1.117 0.000) 1.169 4.544 ( 0.346 1.117 0.000) 1.169 5.253 ( -6.705 -1.497 0.000) 6.870 5.253 ( 6.705 -1.497 0.000) 6.870 ======================= Grid point 20 (13/126) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.215 ( 0.000 12.187 0.000) 12.187 1.424 ( 0.000 10.821 0.000) 10.821 1.449 ( 0.000 6.584 0.000) 6.584 1.496 ( 0.000 7.895 0.000) 7.895 1.716 ( 0.000 9.253 0.000) 9.253 1.867 ( 0.000 7.712 0.000) 7.712 1.928 ( 0.000 2.813 0.000) 2.813 1.945 ( 0.000 4.658 0.000) 4.658 2.408 ( 0.000 19.922 0.000) 19.922 2.604 ( 0.000 14.282 0.000) 14.282 2.697 ( 0.000 12.886 0.000) 12.886 2.903 ( 0.000 10.415 0.000) 10.415 3.812 ( 0.000 3.950 0.000) 3.950 3.953 ( 0.000 5.921 0.000) 5.921 4.092 ( 0.000 4.831 0.000) 4.831 4.113 ( 0.000 7.699 0.000) 7.699 4.320 ( 0.000 3.102 0.000) 3.102 4.360 ( 0.000 4.480 0.000) 4.480 4.380 ( 0.000 -3.234 0.000) 3.234 4.527 ( 0.000 6.189 0.000) 6.189 4.569 ( 0.000 6.113 0.000) 6.113 4.649 ( 0.000 6.870 0.000) 6.870 5.061 ( 0.000 -0.744 0.000) 0.744 5.276 ( 0.000 -4.925 0.000) 4.925 ======================= Grid point 21 (14/126) ======================= q-point: ( 0.25 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.256 ( 3.183 11.327 0.000) 11.765 1.392 ( -2.575 9.054 0.000) 9.413 1.442 ( -0.401 9.786 0.000) 9.794 1.468 ( -1.930 8.983 0.000) 9.188 1.748 ( 2.469 8.653 0.000) 8.999 1.864 ( -1.646 7.120 0.000) 7.307 1.929 ( 1.359 5.161 0.000) 5.337 1.957 ( 0.816 4.706 0.000) 4.777 2.448 ( 3.602 18.302 0.000) 18.653 2.591 ( -1.364 14.537 0.000) 14.601 2.722 ( 1.927 12.302 0.000) 12.452 2.865 ( -3.294 11.045 0.000) 11.525 3.844 ( 2.629 4.755 0.000) 5.433 3.942 ( -1.045 5.919 0.000) 6.011 4.104 ( 0.837 5.355 0.000) 5.420 4.117 ( 0.288 7.508 0.000) 7.513 4.317 ( -0.114 2.881 0.000) 2.883 4.331 ( -0.938 2.289 0.000) 2.474 4.440 ( 3.343 0.026 0.000) 3.343 4.569 ( 3.091 5.245 0.000) 6.088 4.576 ( -0.671 4.136 0.000) 4.190 4.624 ( -1.063 7.126 0.000) 7.204 5.106 ( 4.010 -1.374 0.000) 4.239 5.271 ( -1.052 -4.678 0.000) 4.795 ======================= Grid point 22 (15/126) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.328 ( -3.155 9.854 0.000) 10.347 1.328 ( 3.155 9.854 0.000) 10.347 1.439 ( -0.436 10.479 0.000) 10.489 1.439 ( 0.436 10.479 0.000) 10.489 1.808 ( -2.847 8.097 0.000) 8.583 1.808 ( 2.847 8.097 0.000) 8.583 1.962 ( -0.730 5.092 0.000) 5.144 1.962 ( 0.730 5.092 0.000) 5.144 2.537 ( -3.638 15.756 0.000) 16.170 2.537 ( 3.638 15.756 0.000) 16.170 2.781 ( -3.620 11.929 0.000) 12.467 2.781 ( 3.620 11.929 0.000) 12.467 3.904 ( -2.416 5.703 0.000) 6.194 3.904 ( 2.416 5.703 0.000) 6.194 4.118 ( -0.342 6.628 0.000) 6.637 4.118 ( 0.342 6.628 0.000) 6.637 4.319 ( -0.266 2.575 0.000) 2.589 4.319 ( 0.266 2.575 0.000) 2.589 4.516 ( -3.609 2.106 0.000) 4.178 4.516 ( 3.609 2.106 0.000) 4.178 4.618 ( -0.852 5.450 0.000) 5.516 4.618 ( 0.852 5.450 0.000) 5.516 5.210 ( -4.465 -3.372 0.000) 5.595 5.210 ( 4.465 -3.372 0.000) 5.595 ======================= Grid point 25 (16/126) ======================= q-point: ( 0.00 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.427 ( 0.000 8.842 0.000) 8.842 1.565 ( 0.000 4.508 0.000) 4.508 1.576 ( 0.000 4.592 0.000) 4.592 1.596 ( 0.000 1.666 0.000) 1.666 1.894 ( 0.000 7.810 0.000) 7.810 1.981 ( 0.000 2.802 0.000) 2.802 1.992 ( 0.000 4.195 0.000) 4.195 2.018 ( 0.000 1.992 0.000) 1.992 2.736 ( 0.000 12.106 0.000) 12.106 2.850 ( 0.000 9.865 0.000) 9.865 2.874 ( 0.000 4.650 0.000) 4.650 3.026 ( 0.000 1.880 0.000) 1.880 3.936 ( 0.000 7.995 0.000) 7.995 4.098 ( 0.000 7.352 0.000) 7.352 4.168 ( 0.000 1.489 0.000) 1.489 4.211 ( 0.000 2.042 0.000) 2.042 4.317 ( 0.000 -1.920 0.000) 1.920 4.401 ( 0.000 -0.705 0.000) 0.705 4.408 ( 0.000 6.156 0.000) 6.156 4.670 ( 0.000 8.231 0.000) 8.231 4.674 ( 0.000 -1.141 0.000) 1.141 4.748 ( 0.000 8.517 0.000) 8.517 4.994 ( 0.000 -5.736 0.000) 5.736 5.145 ( 0.000 -8.166 0.000) 8.166 ======================= Grid point 26 (17/126) ======================= q-point: ( 0.25 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.454 ( 2.070 8.165 0.000) 8.423 1.540 ( -1.568 5.728 0.000) 5.939 1.586 ( 0.227 4.200 0.000) 4.206 1.588 ( -0.477 2.637 0.000) 2.679 1.914 ( 1.676 7.332 0.000) 7.521 1.981 ( -0.387 4.462 0.000) 4.479 2.017 ( 1.711 3.258 0.000) 3.680 2.030 ( 0.886 2.010 0.000) 2.197 2.753 ( 1.695 11.394 0.000) 11.519 2.839 ( -1.093 9.811 0.000) 9.872 2.890 ( 1.389 4.259 0.000) 4.480 3.000 ( -2.267 2.484 0.000) 3.363 3.978 ( 3.316 8.142 0.000) 8.791 4.088 ( -0.964 7.662 0.000) 7.723 4.187 ( 1.428 2.036 0.000) 2.487 4.216 ( 0.308 2.097 0.000) 2.119 4.330 ( 1.167 -0.680 0.000) 1.351 4.391 ( -1.308 5.022 0.000) 5.189 4.436 ( 3.028 -1.490 0.000) 3.375 4.627 ( -3.966 -1.679 0.000) 4.306 4.698 ( 2.220 7.887 0.000) 8.194 4.754 ( 0.254 8.538 0.000) 8.541 5.030 ( 3.025 -6.137 0.000) 6.842 5.144 ( -0.581 -8.035 0.000) 8.056 ======================= Grid point 27 (18/126) ======================= q-point: (-0.50 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.501 ( -2.025 7.011 0.000) 7.297 1.501 ( 2.025 7.011 0.000) 7.297 1.585 ( -0.160 3.873 0.000) 3.876 1.585 ( 0.160 3.873 0.000) 3.876 1.956 ( -1.785 6.261 0.000) 6.510 1.956 ( 1.785 6.261 0.000) 6.510 2.041 ( -0.193 2.397 0.000) 2.405 2.041 ( 0.193 2.397 0.000) 2.405 2.801 ( -2.262 10.111 0.000) 10.360 2.801 ( 2.262 10.111 0.000) 10.360 2.938 ( -2.944 3.632 0.000) 4.675 2.938 ( 2.944 3.632 0.000) 4.675 4.049 ( -2.663 8.127 0.000) 8.552 4.049 ( 2.663 8.127 0.000) 8.552 4.214 ( -0.713 2.305 0.000) 2.412 4.214 ( 0.713 2.305 0.000) 2.412 4.360 ( -1.443 2.239 0.000) 2.664 4.360 ( 1.443 2.239 0.000) 2.664 4.525 ( -4.820 -1.963 0.000) 5.205 4.525 ( 4.820 -1.963 0.000) 5.205 4.743 ( -1.440 7.852 0.000) 7.983 4.743 ( 1.440 7.852 0.000) 7.983 5.103 ( -3.060 -7.258 0.000) 7.876 5.103 ( 3.060 -7.258 0.000) 7.876 ======================= Grid point 30 (19/126) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.564 ( 0.000 -4.553 0.000) 4.553 1.564 ( 0.000 4.553 0.000) 4.553 1.617 ( 0.000 -0.445 0.000) 0.445 1.617 ( 0.000 0.445 0.000) 0.445 2.008 ( 0.000 -3.158 0.000) 3.158 2.008 ( 0.000 3.158 0.000) 3.158 2.025 ( 0.000 -0.807 0.000) 0.807 2.025 ( 0.000 0.807 0.000) 0.807 2.888 ( 0.000 -3.243 0.000) 3.243 2.888 ( 0.000 3.243 0.000) 3.243 2.995 ( 0.000 -4.532 0.000) 4.532 2.995 ( 0.000 4.532 0.000) 4.532 4.098 ( 0.000 -7.145 0.000) 7.145 4.098 ( 0.000 7.145 0.000) 7.145 4.202 ( 0.000 -2.782 0.000) 2.782 4.202 ( 0.000 2.782 0.000) 2.782 4.349 ( 0.000 -3.619 0.000) 3.619 4.349 ( 0.000 3.619 0.000) 3.619 4.563 ( 0.000 -8.111 0.000) 8.111 4.563 ( 0.000 8.111 0.000) 8.111 4.844 ( 0.000 -8.624 0.000) 8.624 4.844 ( 0.000 8.624 0.000) 8.624 4.954 ( 0.000 -10.520 0.000) 10.520 4.954 ( 0.000 10.520 0.000) 10.520 ======================= Grid point 32 (20/126) ======================= q-point: ( 0.25 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.575 ( 0.924 -3.654 0.000) 3.769 1.575 ( 0.924 3.654 0.000) 3.769 1.613 ( -0.378 -1.354 0.000) 1.405 1.613 ( -0.378 1.354 0.000) 1.405 2.022 ( 1.112 -2.969 0.000) 3.170 2.022 ( 1.112 2.969 0.000) 3.170 2.040 ( 0.897 -1.112 0.000) 1.429 2.040 ( 0.897 1.112 0.000) 1.429 2.899 ( 1.107 -3.276 0.000) 3.458 2.899 ( 1.107 3.276 0.000) 3.458 2.980 ( -1.429 -4.165 0.000) 4.404 2.980 ( -1.429 4.165 0.000) 4.404 4.135 ( 2.768 -6.429 0.000) 7.000 4.135 ( 2.768 6.429 0.000) 7.000 4.203 ( -0.094 -3.271 0.000) 3.273 4.203 ( -0.094 3.271 0.000) 3.273 4.373 ( 2.180 -3.982 0.000) 4.540 4.373 ( 2.180 3.982 0.000) 4.540 4.524 ( -3.227 -7.229 0.000) 7.917 4.524 ( -3.227 7.229 0.000) 7.917 4.873 ( 2.352 -8.913 0.000) 9.218 4.873 ( 2.352 8.913 0.000) 9.218 4.954 ( -0.299 -10.392 0.000) 10.396 4.954 ( -0.299 10.392 0.000) 10.396 ======================= Grid point 34 (21/126) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.598 ( -1.002 -2.369 0.000) 2.572 1.598 ( 1.002 -2.369 0.000) 2.572 1.598 ( -1.002 2.369 0.000) 2.572 1.598 ( 1.002 2.369 0.000) 2.572 2.044 ( -0.622 -2.240 0.000) 2.325 2.044 ( 0.622 -2.240 0.000) 2.325 2.044 ( -0.622 2.240 0.000) 2.325 2.044 ( 0.622 2.240 0.000) 2.325 2.937 ( -2.175 -3.451 0.000) 4.080 2.937 ( 2.175 -3.451 0.000) 4.080 2.937 ( -2.175 3.451 0.000) 4.080 2.937 ( 2.175 3.451 0.000) 4.080 4.187 ( -1.577 -4.682 0.000) 4.940 4.187 ( 1.577 -4.682 0.000) 4.940 4.187 ( -1.577 4.682 0.000) 4.940 4.187 ( 1.577 4.682 0.000) 4.940 4.441 ( -3.855 -5.312 0.000) 6.564 4.441 ( 3.855 -5.312 0.000) 6.564 4.441 ( -3.855 5.312 0.000) 6.564 4.441 ( 3.855 5.312 0.000) 6.564 4.928 ( -2.149 -9.710 0.000) 9.945 4.928 ( 2.149 -9.710 0.000) 9.945 4.928 ( -2.149 9.710 0.000) 9.945 4.928 ( 2.149 9.710 0.000) 9.945 ======================= Grid point 65 (22/126) ======================= q-point: ( 0.00 0.00 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.313 ( 0.000 0.000 14.579) 14.579 0.520 ( 0.000 0.000 23.130) 23.130 0.646 ( 0.000 0.000 29.188) 29.188 1.065 ( 0.000 0.000 10.410) 10.410 1.140 ( 0.000 0.000 7.736) 7.736 1.375 ( 0.000 0.000 3.313) 3.313 1.439 ( 0.000 0.000 -5.214) 5.214 1.607 ( 0.000 0.000 1.894) 1.894 1.907 ( 0.000 0.000 3.772) 3.772 1.958 ( 0.000 0.000 7.351) 7.351 2.005 ( 0.000 0.000 13.267) 13.267 2.145 ( 0.000 0.000 -3.778) 3.778 2.888 ( 0.000 0.000 14.033) 14.033 3.310 ( 0.000 0.000 10.146) 10.146 3.704 ( 0.000 0.000 2.883) 2.883 3.810 ( 0.000 0.000 0.036) 0.036 3.906 ( 0.000 0.000 12.202) 12.202 3.971 ( 0.000 0.000 1.026) 1.026 4.133 ( 0.000 0.000 -2.649) 2.649 4.305 ( 0.000 0.000 5.117) 5.117 4.370 ( 0.000 0.000 -1.956) 1.956 4.562 ( 0.000 0.000 3.979) 3.979 4.723 ( 0.000 0.000 5.531) 5.531 5.436 ( 0.000 0.000 -0.126) 0.126 ======================= Grid point 66 (23/126) ======================= q-point: ( 0.25 0.00 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.553 ( 12.925 0.000 10.586) 16.707 0.629 ( 8.658 0.000 18.159) 20.117 0.886 ( 19.158 0.000 16.212) 25.097 0.973 ( -5.930 0.000 8.444) 10.318 1.037 ( -7.688 0.000 8.564) 11.509 1.442 ( 4.455 0.000 3.357) 5.578 1.464 ( -0.167 0.000 -4.804) 4.807 1.586 ( -1.795 0.000 2.288) 2.909 1.825 ( -1.410 0.000 0.108) 1.414 1.915 ( -6.397 0.000 11.646) 13.287 1.967 ( -0.589 0.000 9.857) 9.875 2.090 ( -3.984 0.000 1.308) 4.193 2.960 ( 6.025 0.000 13.085) 14.406 3.253 ( -4.866 0.000 10.338) 11.426 3.736 ( 0.986 0.000 10.289) 10.336 3.754 ( 4.049 0.000 2.746) 4.892 3.926 ( -3.476 0.000 12.627) 13.096 3.939 ( -2.843 0.000 1.346) 3.146 4.149 ( 1.205 0.000 -0.091) 1.208 4.224 ( -2.886 0.000 3.332) 4.408 4.454 ( 4.602 0.000 -1.974) 5.008 4.565 ( -0.154 0.000 2.913) 2.917 5.060 ( 17.738 0.000 -6.797) 18.995 5.445 ( -0.487 0.000 -1.138) 1.238 ======================= Grid point 67 (24/126) ======================= q-point: (-0.50 0.00 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 119 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.797 ( -9.559 0.000 8.127) 12.547 0.797 ( 9.559 0.000 8.127) 12.547 0.841 ( -9.854 0.000 11.931) 15.474 0.841 ( 9.854 0.000 11.931) 15.474 1.310 ( -15.260 0.000 2.656) 15.489 1.310 ( 15.260 0.000 2.656) 15.489 1.530 ( -3.338 0.000 2.931) 4.442 1.530 ( 3.338 0.000 2.931) 4.442 1.821 ( -0.818 0.000 5.763) 5.820 1.821 ( 0.818 0.000 5.763) 5.820 1.998 ( -3.607 0.000 5.052) 6.208 1.998 ( 3.607 0.000 5.052) 6.208 3.115 ( -7.317 0.000 11.389) 13.537 3.115 ( 7.317 0.000 11.389) 13.537 3.817 ( -5.276 0.000 11.527) 12.677 3.817 ( 5.276 0.000 11.527) 12.677 3.855 ( -4.639 0.000 2.101) 5.092 3.855 ( 4.639 0.000 2.101) 5.092 4.180 ( -1.593 0.000 1.835) 2.430 4.180 ( 1.593 0.000 1.835) 2.430 4.537 ( -2.617 0.000 0.696) 2.708 4.537 ( 2.617 0.000 0.696) 2.708 5.354 ( -8.728 0.000 -3.666) 9.467 5.354 ( 8.728 0.000 -3.666) 9.467 ======================= Grid point 70 (25/126) ======================= q-point: ( 0.00 0.08 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.283 ( 0.000 2.935 13.510) 13.825 0.444 ( 0.000 11.112 10.929) 15.586 0.929 ( 0.000 1.659 5.552) 5.795 1.077 ( 0.000 16.354 20.627) 26.324 1.327 ( 0.000 -3.007 4.168) 5.140 1.339 ( 0.000 12.008 9.716) 15.446 1.456 ( 0.000 1.684 -5.284) 5.546 1.649 ( 0.000 4.403 -2.416) 5.022 1.904 ( 0.000 -0.212 2.034) 2.045 2.003 ( 0.000 4.119 10.270) 11.065 2.097 ( 0.000 -0.111 4.351) 4.352 2.126 ( 0.000 10.680 10.915) 15.270 3.270 ( 0.000 18.201 -8.463) 20.072 3.478 ( 0.000 13.936 1.407) 14.006 3.736 ( 0.000 2.616 2.016) 3.303 3.806 ( 0.000 0.458 2.191) 2.239 3.963 ( 0.000 6.313 12.718) 14.199 4.029 ( 0.000 4.486 -1.600) 4.763 4.141 ( 0.000 1.030 -1.936) 2.192 4.315 ( 0.000 1.239 5.653) 5.787 4.385 ( 0.000 0.938 -2.644) 2.806 4.565 ( 0.000 -0.415 3.761) 3.784 4.803 ( 0.000 6.521 3.070) 7.207 5.421 ( 0.000 -1.497 -0.441) 1.560 ======================= Grid point 71 (26/126) ======================= q-point: ( 0.25 0.08 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 264 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.445 ( 11.414 0.491 7.701) 13.777 0.682 ( 14.765 5.610 7.960) 17.687 0.862 ( -6.228 -3.145 4.461) 8.281 1.121 ( 0.243 9.665 12.448) 15.762 1.177 ( -1.778 12.853 13.990) 19.080 1.408 ( 1.904 0.897 4.588) 5.047 1.508 ( 3.028 2.226 -4.217) 5.648 1.634 ( -1.647 4.977 -3.071) 6.075 1.834 ( -1.460 1.357 1.827) 2.703 1.998 ( -3.541 5.334 8.201) 10.404 2.032 ( -3.030 6.518 10.657) 12.854 2.105 ( -2.370 5.215 8.922) 10.603 3.239 ( 0.113 18.190 -1.128) 18.226 3.403 ( -4.318 11.981 3.619) 13.239 3.771 ( 1.129 2.965 4.585) 5.576 3.812 ( 3.632 5.044 5.532) 8.321 3.942 ( -2.471 3.268 5.437) 6.808 4.027 ( -2.730 7.168 5.871) 9.660 4.164 ( 1.780 1.627 0.690) 2.508 4.246 ( -3.119 2.345 4.789) 6.177 4.456 ( 4.506 0.206 -1.748) 4.837 4.571 ( -0.198 0.481 2.968) 3.013 5.036 ( 15.579 -1.330 -3.455) 16.013 5.423 ( -0.921 -1.995 -1.242) 2.524 ======================= Grid point 72 (27/126) ======================= q-point: (-0.50 0.08 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.687 ( -9.737 -2.501 4.699) 11.097 0.687 ( 9.737 -2.501 4.699) 11.097 0.945 ( -9.595 4.675 8.855) 13.869 0.945 ( 9.595 4.675 8.855) 13.869 1.358 ( -7.489 5.309 6.556) 11.280 1.358 ( 7.489 5.309 6.556) 11.280 1.579 ( -3.091 3.589 -3.359) 5.806 1.579 ( 3.091 3.589 -3.359) 5.806 1.869 ( -4.531 5.449 6.219) 9.428 1.869 ( 4.531 5.449 6.219) 9.428 2.043 ( -2.530 5.594 10.237) 11.937 2.043 ( 2.530 5.594 10.237) 11.937 3.302 ( -4.593 14.357 3.331) 15.438 3.302 ( 4.593 14.357 3.331) 15.438 3.829 ( -3.267 1.367 4.604) 5.809 3.829 ( 3.267 1.367 4.604) 5.809 3.941 ( -3.894 8.036 6.671) 11.147 3.941 ( 3.894 8.036 6.671) 11.147 4.200 ( -1.581 2.171 2.890) 3.945 4.200 ( 1.581 2.171 2.890) 3.945 4.540 ( -2.794 0.357 0.873) 2.949 4.540 ( 2.794 0.357 0.873) 2.949 5.322 ( -9.130 -2.744 -3.001) 9.994 5.322 ( 9.130 -2.744 -3.001) 9.994 ======================= Grid point 75 (28/126) ======================= q-point: ( 0.00 0.17 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 201 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.640 ( 0.000 23.508 -6.811) 24.474 0.701 ( 0.000 13.681 6.523) 15.156 1.021 ( 0.000 9.312 -2.974) 9.775 1.301 ( 0.000 0.696 4.331) 4.387 1.372 ( 0.000 9.818 6.442) 11.743 1.527 ( 0.000 5.721 -4.718) 7.416 1.596 ( 0.000 14.237 14.261) 20.151 1.762 ( 0.000 6.046 -2.990) 6.745 1.925 ( 0.000 3.361 1.592) 3.718 2.139 ( 0.000 9.720 8.231) 12.737 2.180 ( 0.000 7.657 8.840) 11.695 2.372 ( 0.000 12.941 6.197) 14.348 3.541 ( 0.000 11.236 -10.409) 15.317 3.714 ( 0.000 8.398 -7.859) 11.502 3.777 ( 0.000 1.335 1.599) 2.083 3.845 ( 0.000 2.732 3.583) 4.506 4.107 ( 0.000 3.132 -4.874) 5.793 4.177 ( 0.000 14.140 10.201) 17.436 4.190 ( 0.000 3.810 -0.556) 3.850 4.369 ( 0.000 4.156 6.234) 7.492 4.402 ( 0.000 0.806 -1.986) 2.143 4.548 ( 0.000 -0.995 3.624) 3.759 4.934 ( 0.000 6.023 1.513) 6.210 5.381 ( 0.000 -2.371 -1.277) 2.693 ======================= Grid point 76 (29/126) ======================= q-point: ( 0.25 0.17 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 264 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.685 ( 4.304 19.020 -3.961) 19.899 0.844 ( 9.818 10.195 5.259) 15.100 0.939 ( -6.180 10.149 -1.339) 11.958 1.210 ( -6.601 3.354 4.956) 8.910 1.431 ( 3.137 7.367 4.781) 9.326 1.533 ( -3.035 11.440 8.320) 14.468 1.580 ( 3.939 5.862 -4.159) 8.196 1.757 ( -1.551 6.395 -2.832) 7.164 1.925 ( 2.746 8.265 5.292) 10.191 2.144 ( -2.542 9.242 8.502) 12.813 2.176 ( 1.222 9.441 7.884) 12.361 2.315 ( -4.591 12.854 6.867) 15.280 3.532 ( 0.062 11.708 -8.129) 14.254 3.626 ( -2.991 9.436 -4.050) 10.695 3.835 ( 0.196 2.935 2.342) 3.760 3.873 ( 1.843 0.978 0.870) 2.260 4.093 ( 0.345 8.670 -0.331) 8.683 4.172 ( -1.234 5.835 0.001) 5.964 4.239 ( 2.785 7.745 6.066) 10.224 4.327 ( -2.523 5.544 6.369) 8.813 4.466 ( 4.365 1.012 -0.660) 4.529 4.575 ( 0.974 -0.189 3.177) 3.329 5.039 ( 9.555 1.684 -0.861) 9.740 5.374 ( -1.606 -2.752 -1.709) 3.616 ======================= Grid point 77 (30/126) ======================= q-point: (-0.50 0.17 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 199 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.801 ( -5.987 13.079 -1.409) 14.452 0.801 ( 5.987 13.079 -1.409) 14.452 1.045 ( -8.215 6.024 5.730) 11.688 1.045 ( 8.215 6.024 5.730) 11.688 1.483 ( -1.756 6.458 3.296) 7.460 1.483 ( 1.756 6.458 3.296) 7.460 1.688 ( -4.621 7.393 -3.513) 9.400 1.688 ( 4.621 7.393 -3.513) 9.400 2.039 ( -6.356 10.677 8.054) 14.808 2.039 ( 6.356 10.677 8.054) 14.808 2.220 ( -3.207 11.455 7.809) 14.230 2.220 ( 3.207 11.455 7.809) 14.230 3.566 ( -2.631 11.293 -4.873) 12.578 3.566 ( 2.631 11.293 -4.873) 12.578 3.860 ( -1.839 1.428 1.314) 2.674 3.860 ( 1.839 1.428 1.314) 2.674 4.130 ( -2.392 8.470 0.735) 8.832 4.130 ( 2.392 8.470 0.735) 8.832 4.282 ( -1.611 6.623 6.165) 9.190 4.282 ( 1.611 6.623 6.165) 9.190 4.553 ( -2.907 0.936 1.728) 3.509 4.553 ( 2.907 0.936 1.728) 3.509 5.266 ( -8.681 -2.503 -2.315) 9.326 5.266 ( 8.681 -2.503 -2.315) 9.326 ======================= Grid point 80 (31/126) ======================= q-point: ( 0.00 0.25 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.974 ( 0.000 13.210 3.034) 13.554 1.090 ( 0.000 20.008 -4.838) 20.585 1.252 ( 0.000 12.187 -3.026) 12.557 1.350 ( 0.000 3.992 2.403) 4.660 1.530 ( 0.000 7.370 -0.825) 7.416 1.681 ( 0.000 8.959 -2.001) 9.180 1.820 ( 0.000 6.335 1.305) 6.468 1.873 ( 0.000 4.959 1.413) 5.157 2.095 ( 0.000 13.991 6.628) 15.482 2.376 ( 0.000 11.365 5.950) 12.829 2.385 ( 0.000 14.029 0.274) 14.031 2.631 ( 0.000 12.577 0.032) 12.577 3.760 ( 0.000 10.762 -13.064) 16.926 3.798 ( 0.000 0.908 2.626) 2.779 3.844 ( 0.000 5.376 -10.674) 11.951 3.893 ( 0.000 2.205 1.992) 2.972 4.178 ( 0.000 4.258 -4.865) 6.466 4.277 ( 0.000 4.493 0.176) 4.497 4.395 ( 0.000 0.866 -2.964) 3.088 4.464 ( 0.000 4.724 4.428) 6.475 4.473 ( 0.000 11.066 5.297) 12.268 4.536 ( 0.000 0.230 2.241) 2.253 5.029 ( 0.000 3.065 -0.231) 3.074 5.325 ( 0.000 -3.301 -2.378) 4.069 ======================= Grid point 81 (32/126) ======================= q-point: ( 0.25 0.25 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 264 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.034 ( 4.099 12.925 1.875) 13.688 1.112 ( 2.263 16.970 -2.316) 17.276 1.193 ( -4.157 13.161 -2.183) 13.973 1.302 ( -3.966 6.063 2.320) 7.607 1.564 ( 2.486 7.101 -1.097) 7.603 1.701 ( -2.219 7.368 -0.155) 7.696 1.769 ( 1.229 9.123 -1.115) 9.272 1.877 ( -0.395 5.350 0.992) 5.455 2.154 ( 4.951 13.849 6.526) 16.090 2.354 ( -2.101 11.510 5.801) 13.059 2.418 ( 2.220 13.793 -0.043) 13.971 2.581 ( -4.205 13.182 0.148) 13.837 3.736 ( -0.048 8.216 -7.798) 11.328 3.793 ( -0.473 7.890 -7.381) 10.814 3.884 ( -0.372 2.428 0.290) 2.473 3.893 ( 1.419 1.875 -3.434) 4.162 4.208 ( 2.146 4.155 -3.378) 5.769 4.266 ( -0.735 4.078 -0.107) 4.145 4.409 ( 0.828 3.111 -0.260) 3.229 4.458 ( -1.068 8.190 2.585) 8.655 4.514 ( 3.588 4.713 3.622) 6.943 4.574 ( 2.523 0.670 3.377) 4.268 5.080 ( 5.024 1.627 -1.426) 5.470 5.315 ( -1.674 -3.260 -2.583) 4.483 ======================= Grid point 82 (33/126) ======================= q-point: (-0.50 0.25 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.107 ( -3.021 14.497 -0.990) 14.842 1.107 ( 3.021 14.497 -0.990) 14.842 1.202 ( -4.798 9.931 1.900) 11.192 1.202 ( 4.798 9.931 1.900) 11.192 1.624 ( -3.096 7.613 -0.851) 8.263 1.624 ( 3.096 7.613 -0.851) 8.263 1.843 ( -2.934 7.231 -0.554) 7.823 1.843 ( 2.934 7.231 -0.554) 7.823 2.275 ( -5.163 12.634 5.964) 14.894 2.275 ( 5.163 12.634 5.964) 14.894 2.481 ( -3.964 13.849 0.125) 14.406 2.481 ( 3.964 13.849 0.125) 14.406 3.764 ( -1.929 8.489 -6.985) 11.161 3.764 ( 1.929 8.489 -6.985) 11.161 3.891 ( -0.813 2.299 -2.170) 3.264 3.891 ( 0.813 2.299 -2.170) 3.264 4.246 ( -1.221 4.021 -0.990) 4.318 4.246 ( 1.221 4.021 -0.990) 4.318 4.430 ( -1.199 5.919 1.435) 6.208 4.430 ( 1.199 5.919 1.435) 6.208 4.585 ( -1.918 2.630 3.578) 4.838 4.585 ( 1.918 2.630 3.578) 4.838 5.224 ( -6.524 -1.911 -2.739) 7.329 5.224 ( 6.524 -1.911 -2.739) 7.329 ======================= Grid point 85 (34/126) ======================= q-point: ( 0.00 0.33 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 201 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.221 ( 0.000 11.150 0.652) 11.169 1.410 ( 0.000 11.352 -1.444) 11.443 1.449 ( 0.000 5.467 0.026) 5.467 1.467 ( 0.000 8.566 -2.352) 8.883 1.691 ( 0.000 8.800 -2.456) 9.137 1.853 ( 0.000 7.487 -1.079) 7.564 1.901 ( 0.000 2.927 -2.465) 3.826 1.960 ( 0.000 3.510 1.240) 3.723 2.409 ( 0.000 15.588 0.162) 15.589 2.615 ( 0.000 11.796 0.790) 11.822 2.658 ( 0.000 11.974 -3.683) 12.527 2.857 ( 0.000 9.176 -4.359) 10.159 3.832 ( 0.000 3.086 1.970) 3.661 3.943 ( 0.000 5.517 -11.745) 12.976 3.955 ( 0.000 4.567 -0.035) 4.568 3.975 ( 0.000 9.416 -12.994) 16.047 4.273 ( 0.000 4.932 -3.584) 6.096 4.357 ( 0.000 2.964 -0.609) 3.026 4.368 ( 0.000 -2.755 -1.375) 3.079 4.547 ( 0.000 3.747 1.251) 3.951 4.567 ( 0.000 2.788 -1.039) 2.975 4.646 ( 0.000 5.057 -0.222) 5.062 5.048 ( 0.000 -1.312 -1.647) 2.106 5.240 ( 0.000 -5.364 -3.393) 6.347 ======================= Grid point 86 (35/126) ======================= q-point: ( 0.25 0.33 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 264 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.263 ( 3.169 10.241 0.659) 10.740 1.388 ( -2.120 8.885 -0.399) 9.143 1.427 ( -0.815 10.370 -1.626) 10.528 1.453 ( -1.379 7.931 -1.078) 8.122 1.722 ( 2.404 8.425 -2.496) 9.110 1.843 ( -2.165 6.479 -1.829) 7.072 1.914 ( 2.377 5.589 -1.195) 6.190 1.968 ( 0.490 3.667 0.929) 3.815 2.448 ( 3.430 14.490 -0.079) 14.891 2.593 ( -1.764 11.669 -0.107) 11.802 2.685 ( 1.817 11.597 -3.455) 12.236 2.820 ( -3.174 9.826 -4.208) 11.150 3.850 ( 1.775 4.660 -0.415) 5.004 3.939 ( -1.206 5.379 -1.061) 5.614 3.969 ( 1.209 5.423 -10.589) 11.958 3.983 ( 0.494 8.209 -10.802) 13.576 4.285 ( 1.037 3.520 -2.546) 4.467 4.327 ( -0.998 1.471 -0.498) 1.846 4.425 ( 3.104 -0.326 -1.564) 3.491 4.547 ( -1.108 2.459 -1.987) 3.350 4.604 ( 2.875 3.193 1.473) 4.542 4.644 ( 0.632 4.656 1.306) 4.877 5.080 ( 3.075 -1.932 -2.630) 4.484 5.233 ( -1.205 -5.154 -3.579) 6.390 ======================= Grid point 87 (36/126) ======================= q-point: (-0.50 0.33 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 199 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.332 ( -2.872 9.047 0.303) 9.496 1.332 ( 2.872 9.047 0.303) 9.496 1.426 ( -0.750 10.109 -1.189) 10.207 1.426 ( 0.750 10.109 -1.189) 10.207 1.782 ( -2.966 7.898 -2.344) 8.756 1.782 ( 2.966 7.898 -2.344) 8.756 1.963 ( -1.308 4.664 0.104) 4.845 1.963 ( 1.308 4.664 0.104) 4.845 2.534 ( -3.672 12.591 -0.371) 13.120 2.534 ( 3.672 12.591 -0.371) 13.120 2.740 ( -3.439 10.901 -3.870) 12.068 2.740 ( 3.439 10.901 -3.870) 12.068 3.899 ( -2.336 5.663 -1.439) 6.292 3.899 ( 2.336 5.663 -1.439) 6.292 3.985 ( -0.354 6.762 -10.231) 12.269 3.985 ( 0.354 6.762 -10.231) 12.269 4.308 ( -0.914 2.162 -0.951) 2.532 4.308 ( 0.914 2.162 -0.951) 2.532 4.494 ( -3.099 1.013 -2.135) 3.897 4.494 ( 3.099 1.013 -2.135) 3.897 4.653 ( -0.905 3.597 2.282) 4.355 4.653 ( 0.905 3.597 2.282) 4.355 5.170 ( -4.306 -3.904 -3.753) 6.919 5.170 ( 4.306 -3.904 -3.753) 6.919 ======================= Grid point 90 (37/126) ======================= q-point: ( 0.00 0.42 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.415 ( 0.000 8.033 -1.084) 8.106 1.551 ( 0.000 4.215 -1.199) 4.382 1.554 ( 0.000 3.214 -2.138) 3.860 1.578 ( 0.000 2.740 -1.632) 3.189 1.865 ( 0.000 7.734 -2.830) 8.235 1.957 ( 0.000 2.672 -2.361) 3.566 1.965 ( 0.000 3.414 -2.433) 4.193 2.006 ( 0.000 0.895 -1.219) 1.512 2.680 ( 0.000 10.806 -4.952) 11.887 2.826 ( 0.000 8.658 -2.575) 9.033 2.827 ( 0.000 4.303 -4.564) 6.273 2.973 ( 0.000 2.144 -5.133) 5.563 3.933 ( 0.000 6.616 -0.268) 6.621 4.044 ( 0.000 4.153 -9.779) 10.624 4.076 ( 0.000 6.593 -2.042) 6.902 4.138 ( 0.000 6.142 -8.811) 10.741 4.296 ( 0.000 -3.930 -1.579) 4.235 4.364 ( 0.000 -0.768 -3.557) 3.639 4.381 ( 0.000 4.372 -2.570) 5.072 4.617 ( 0.000 -0.693 -5.494) 5.537 4.640 ( 0.000 5.757 -2.887) 6.440 4.703 ( 0.000 3.398 -3.590) 4.943 4.983 ( 0.000 -4.422 -1.320) 4.615 5.106 ( 0.000 -7.828 -3.575) 8.606 ======================= Grid point 91 (38/126) ======================= q-point: ( 0.25 0.42 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 264 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.441 ( 2.023 7.297 -1.191) 7.666 1.527 ( -1.471 5.401 -1.153) 5.716 1.559 ( 0.001 2.464 -2.301) 3.372 1.574 ( -0.332 3.898 -1.502) 4.190 1.886 ( 1.692 7.257 -2.786) 7.955 1.954 ( -0.410 4.392 -2.502) 5.072 1.996 ( 2.074 2.438 -1.844) 3.694 2.017 ( 0.795 0.984 -1.296) 1.811 2.702 ( 2.010 10.189 -4.693) 11.397 2.797 ( -1.372 7.884 -4.096) 8.990 2.850 ( 0.973 4.731 -3.805) 6.149 2.947 ( -2.268 2.580 -5.135) 6.178 3.969 ( 2.907 7.130 -1.022) 7.767 4.065 ( -0.168 6.470 -3.394) 7.308 4.077 ( 1.524 4.981 -7.742) 9.331 4.135 ( -0.358 5.965 -8.672) 10.532 4.305 ( 0.934 -2.059 -2.298) 3.224 4.364 ( -1.186 3.816 -2.414) 4.668 4.398 ( 2.738 -2.971 -3.512) 5.353 4.565 ( -3.606 -1.832 -5.378) 6.729 4.688 ( 2.982 5.303 -1.338) 6.230 4.727 ( 1.796 5.285 -2.489) 6.112 5.002 ( 1.753 -5.461 -2.612) 6.302 5.101 ( -0.863 -7.866 -3.924) 8.832 ======================= Grid point 92 (39/126) ======================= q-point: (-0.50 0.42 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.488 ( -2.075 6.348 -1.134) 6.774 1.488 ( 2.075 6.348 -1.134) 6.774 1.564 ( -0.494 3.577 -1.949) 4.103 1.564 ( 0.494 3.577 -1.949) 4.103 1.928 ( -1.853 6.209 -2.639) 6.996 1.928 ( 1.853 6.209 -2.639) 6.996 2.027 ( -0.338 1.491 -1.406) 2.077 2.027 ( 0.338 1.491 -1.406) 2.077 2.756 ( -2.439 9.008 -4.241) 10.251 2.756 ( 2.439 9.008 -4.241) 10.251 2.887 ( -2.620 3.458 -4.859) 6.514 2.887 ( 2.620 3.458 -4.859) 6.514 4.033 ( -2.432 7.433 -1.686) 8.000 4.033 ( 2.432 7.433 -1.686) 8.000 4.117 ( -1.427 5.392 -8.841) 10.453 4.117 ( 1.427 5.392 -8.841) 10.453 4.334 ( -1.478 0.764 -2.390) 2.912 4.334 ( 1.478 0.764 -2.390) 2.912 4.476 ( -4.165 -3.094 -4.434) 6.825 4.476 ( 4.165 -3.094 -4.434) 6.825 4.741 ( -1.139 5.856 -0.453) 5.983 4.741 ( 1.139 5.856 -0.453) 5.983 5.058 ( -2.877 -7.279 -4.268) 8.915 5.058 ( 2.877 -7.279 -4.268) 8.915 ======================= Grid point 95 (40/126) ======================= q-point: ( 0.00 -0.50 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.538 ( 0.000 -3.945 -2.420) 4.628 1.538 ( 0.000 3.945 -2.420) 4.628 1.603 ( 0.000 -0.648 -1.283) 1.437 1.603 ( 0.000 0.648 -1.283) 1.437 1.978 ( 0.000 -2.984 -2.867) 4.138 1.978 ( 0.000 2.984 -2.867) 4.138 1.996 ( 0.000 -1.055 -2.728) 2.925 1.996 ( 0.000 1.055 -2.728) 2.925 2.830 ( 0.000 -3.842 -5.495) 6.705 2.830 ( 0.000 3.842 -5.495) 6.705 2.952 ( 0.000 -3.850 -4.236) 5.724 2.952 ( 0.000 3.850 -4.236) 5.724 4.056 ( 0.000 -3.933 -4.063) 5.654 4.056 ( 0.000 3.933 -4.063) 5.654 4.176 ( 0.000 -2.863 -2.470) 3.782 4.176 ( 0.000 2.863 -2.470) 3.782 4.289 ( 0.000 -4.228 -5.689) 7.088 4.289 ( 0.000 4.228 -5.689) 7.088 4.516 ( 0.000 -7.327 -4.424) 8.559 4.516 ( 0.000 7.327 -4.424) 8.559 4.749 ( 0.000 -2.952 -7.771) 8.313 4.749 ( 0.000 2.952 -7.771) 8.313 4.957 ( 0.000 -4.832 -0.581) 4.866 4.957 ( 0.000 4.832 -0.581) 4.866 ======================= Grid point 97 (41/126) ======================= q-point: ( 0.25 -0.50 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.548 ( 0.976 -3.191 -2.459) 4.145 1.548 ( 0.976 3.191 -2.459) 4.145 1.598 ( -0.546 -1.381 -1.416) 2.052 1.598 ( -0.546 1.381 -1.416) 2.052 1.993 ( 1.190 -3.077 -2.754) 4.297 1.993 ( 1.190 3.077 -2.754) 4.297 2.013 ( 0.995 -1.273 -2.570) 3.036 2.013 ( 0.995 1.273 -2.570) 3.036 2.841 ( 1.193 -3.311 -5.478) 6.511 2.841 ( 1.193 3.311 -5.478) 6.511 2.934 ( -1.702 -3.435 -4.501) 5.912 2.934 ( -1.702 3.435 -4.501) 5.912 4.094 ( 2.887 -3.610 -3.949) 6.080 4.094 ( 2.887 3.610 -3.949) 6.080 4.174 ( -0.341 -2.724 -2.862) 3.966 4.174 ( -0.341 2.724 -2.862) 3.966 4.313 ( 2.255 -4.177 -5.504) 7.268 4.313 ( 2.255 4.177 -5.504) 7.268 4.470 ( -3.577 -6.320 -5.021) 8.829 4.470 ( -3.577 6.320 -5.021) 8.829 4.800 ( 4.013 -3.243 -6.000) 7.913 4.800 ( 4.013 3.243 -6.000) 7.913 4.946 ( -1.244 -4.872 -1.268) 5.185 4.946 ( -1.244 4.872 -1.268) 5.185 ======================= Grid point 99 (42/126) ======================= q-point: (-0.50 -0.50 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.576 ( -1.354 -2.135 -2.004) 3.226 1.576 ( 1.351 -2.134 -2.004) 3.224 1.576 ( -1.351 2.134 -2.004) 3.224 1.576 ( 1.354 2.135 -2.004) 3.226 2.017 ( -0.693 -2.495 -2.550) 3.634 2.017 ( 0.687 -2.495 -2.550) 3.633 2.017 ( -0.687 2.495 -2.550) 3.633 2.017 ( 0.693 2.495 -2.550) 3.634 2.884 ( -2.254 -3.451 -5.106) 6.562 2.884 ( 1.570 -3.355 -5.106) 6.308 2.884 ( -1.570 3.355 -5.106) 6.308 2.884 ( 2.254 3.451 -5.106) 6.562 4.151 ( -1.868 -2.851 -3.565) 4.932 4.151 ( 1.843 -2.847 -3.565) 4.920 4.151 ( -1.843 2.847 -3.565) 4.920 4.151 ( 1.868 2.851 -3.565) 4.932 4.384 ( -3.953 -4.774 -5.316) 8.165 4.384 ( 3.929 -4.769 -5.316) 8.151 4.384 ( -3.929 4.769 -5.316) 8.151 4.384 ( 3.953 4.774 -5.316) 8.165 4.892 ( -2.372 -8.481 -3.227) 9.379 4.892 ( 1.160 -8.417 -3.227) 9.089 4.892 ( -1.160 8.417 -3.227) 9.089 4.892 ( 2.372 8.481 -3.227) 9.379 ======================= Grid point 130 (43/126) ======================= q-point: ( 0.00 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.604 ( 0.000 0.000 13.159) 13.159 0.946 ( 0.000 0.000 17.380) 17.380 1.138 ( 0.000 0.000 15.480) 15.480 1.340 ( 0.000 0.000 10.636) 10.636 1.376 ( 0.000 0.000 19.582) 19.582 1.379 ( 0.000 0.000 -0.190) 0.190 1.460 ( 0.000 0.000 4.368) 4.368 1.667 ( 0.000 0.000 3.823) 3.823 1.952 ( 0.000 0.000 -0.512) 0.512 2.148 ( 0.000 0.000 5.938) 5.938 2.156 ( 0.000 0.000 10.738) 10.738 2.299 ( 0.000 0.000 13.874) 13.874 3.265 ( 0.000 0.000 20.570) 20.570 3.588 ( 0.000 0.000 15.354) 15.354 3.794 ( 0.000 0.000 5.631) 5.631 3.815 ( 0.000 0.000 0.535) 0.535 4.008 ( 0.000 0.000 2.581) 2.581 4.097 ( 0.000 0.000 -0.031) 0.031 4.183 ( 0.000 0.000 10.150) 10.150 4.365 ( 0.000 0.000 4.347) 4.347 4.441 ( 0.000 0.000 7.594) 7.594 4.641 ( 0.000 0.000 3.247) 3.247 4.884 ( 0.000 0.000 9.183) 9.183 5.430 ( 0.000 0.000 -0.577) 0.577 ======================= Grid point 131 (44/126) ======================= q-point: ( 0.25 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.770 ( 11.258 0.000 10.263) 15.234 0.995 ( 4.238 0.000 15.820) 16.378 1.139 ( -4.041 0.000 8.901) 9.775 1.248 ( -6.000 0.000 10.548) 12.135 1.274 ( 1.901 0.000 13.628) 13.760 1.458 ( 0.028 0.000 5.494) 5.494 1.534 ( 4.266 0.000 5.051) 6.612 1.654 ( -1.187 0.000 4.096) 4.264 1.876 ( -0.745 0.000 4.642) 4.701 2.090 ( -4.863 0.000 7.925) 9.298 2.198 ( 1.007 0.000 10.352) 10.400 2.263 ( -2.880 0.000 13.628) 13.929 3.315 ( 4.179 0.000 19.434) 19.878 3.535 ( -4.176 0.000 15.510) 16.062 3.841 ( 3.550 0.000 5.556) 6.593 3.879 ( 4.565 0.000 3.046) 5.487 3.985 ( -2.041 0.000 3.122) 3.731 4.058 ( -2.537 0.000 1.502) 2.948 4.265 ( 3.708 0.000 10.254) 10.904 4.396 ( -3.085 0.000 10.997) 11.421 4.434 ( 5.535 0.000 1.450) 5.722 4.630 ( -1.445 0.000 2.872) 3.215 5.023 ( 11.834 0.000 2.535) 12.102 5.416 ( -2.225 0.000 -1.511) 2.690 ======================= Grid point 132 (45/126) ======================= q-point: (-0.50 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 119 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.987 ( -8.340 0.000 9.217) 12.430 0.987 ( 8.340 0.000 9.217) 12.430 1.113 ( -6.088 0.000 12.789) 14.164 1.113 ( 6.088 0.000 12.789) 14.164 1.395 ( -5.388 0.000 4.760) 7.190 1.395 ( 5.388 0.000 4.760) 7.190 1.612 ( -2.740 0.000 4.634) 5.384 1.612 ( 2.740 0.000 4.634) 5.384 1.955 ( -6.355 0.000 9.002) 11.019 1.955 ( 6.355 0.000 9.002) 11.019 2.212 ( -1.224 0.000 12.508) 12.567 2.212 ( 1.224 0.000 12.508) 12.567 3.426 ( -5.464 0.000 17.141) 17.990 3.426 ( 5.464 0.000 17.141) 17.990 3.922 ( -3.553 0.000 4.420) 5.671 3.922 ( 3.553 0.000 4.420) 5.671 3.981 ( -4.417 0.000 3.494) 5.632 3.981 ( 4.417 0.000 3.494) 5.632 4.326 ( -2.703 0.000 11.675) 11.983 4.326 ( 2.703 0.000 11.675) 11.983 4.562 ( -4.850 0.000 1.727) 5.148 4.562 ( 4.850 0.000 1.727) 5.148 5.288 ( -9.894 0.000 -2.115) 10.118 5.288 ( 9.894 0.000 -2.115) 10.118 ======================= Grid point 135 (46/126) ======================= q-point: ( 0.00 0.08 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.682 ( 0.000 7.200 11.155) 13.277 0.706 ( 0.000 -12.660 21.532) 24.978 1.077 ( 0.000 -5.700 8.560) 10.284 1.376 ( 0.000 -0.170 -0.084) 0.190 1.424 ( 0.000 4.627 8.771) 9.917 1.455 ( 0.000 0.159 5.641) 5.644 1.593 ( 0.000 15.495 15.663) 22.033 1.653 ( 0.000 0.759 3.038) 3.131 1.947 ( 0.000 0.368 2.610) 2.636 2.216 ( 0.000 4.451 9.682) 10.656 2.217 ( 0.000 6.410 7.205) 9.644 2.372 ( 0.000 6.353 11.506) 13.144 3.334 ( 0.000 4.736 11.822) 12.735 3.607 ( 0.000 1.468 9.812) 9.921 3.789 ( 0.000 0.853 2.705) 2.837 3.868 ( 0.000 3.453 3.594) 4.984 4.020 ( 0.000 0.931 1.139) 1.471 4.119 ( 0.000 2.371 0.545) 2.433 4.214 ( 0.000 2.953 6.989) 7.587 4.387 ( 0.000 2.223 5.779) 6.192 4.451 ( 0.000 1.093 7.054) 7.138 4.637 ( 0.000 -0.633 2.970) 3.036 4.911 ( 0.000 2.479 6.514) 6.970 5.405 ( 0.000 -2.376 -1.116) 2.625 ======================= Grid point 136 (47/126) ======================= q-point: ( 0.25 0.08 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 264 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.746 ( 5.437 -6.818 16.520) 18.680 0.866 ( 10.590 0.271 10.014) 14.577 1.026 ( -3.734 -5.969 10.038) 12.261 1.279 ( -6.837 1.257 4.665) 8.372 1.421 ( 1.551 6.032 5.508) 8.314 1.530 ( 3.374 0.031 5.733) 6.652 1.559 ( -3.223 8.798 8.461) 12.625 1.639 ( -1.280 0.374 4.339) 4.539 1.921 ( 1.991 5.310 7.594) 9.478 2.167 ( -4.043 7.059 8.573) 11.818 2.248 ( 0.997 4.014 9.527) 10.386 2.335 ( -3.034 6.118 11.437) 13.320 3.371 ( 3.383 4.135 12.237) 13.352 3.556 ( -3.381 1.657 10.569) 11.219 3.859 ( 1.936 1.648 4.709) 5.352 3.909 ( 5.050 2.313 3.115) 6.368 3.993 ( -1.893 1.122 1.458) 2.640 4.092 ( -1.927 3.144 1.193) 3.875 4.290 ( 3.821 2.387 8.172) 9.332 4.414 ( -2.380 1.639 9.379) 9.814 4.450 ( 4.921 1.749 2.857) 5.953 4.634 ( -0.972 0.336 2.690) 2.879 5.021 ( 10.047 -0.052 1.947) 10.234 5.389 ( -2.308 -2.498 -1.886) 3.889 ======================= Grid point 137 (48/126) ======================= q-point: (-0.50 0.08 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.882 ( -6.135 -7.004 12.343) 15.461 0.882 ( 6.135 -7.004 12.343) 15.461 1.113 ( -8.385 1.373 7.294) 11.198 1.113 ( 8.385 1.373 7.294) 11.198 1.481 ( -3.311 5.922 4.298) 8.031 1.481 ( 3.311 5.922 4.298) 8.031 1.597 ( -2.447 -0.622 4.711) 5.345 1.597 ( 2.447 -0.622 4.711) 5.345 2.038 ( -7.011 7.890 10.180) 14.664 2.038 ( 7.011 7.890 10.180) 14.664 2.274 ( -1.958 5.109 10.737) 12.051 2.274 ( 1.958 5.109 10.737) 12.051 3.465 ( -4.703 3.062 11.649) 12.930 3.465 ( 4.703 3.062 11.649) 12.930 3.914 ( -3.047 -0.286 4.216) 5.209 3.914 ( 3.047 -0.286 4.216) 5.209 4.031 ( -3.696 4.116 1.994) 5.880 4.031 ( 3.696 4.116 1.994) 5.880 4.352 ( -2.569 2.422 9.955) 10.562 4.352 ( 2.569 2.422 9.955) 10.562 4.572 ( -4.751 1.072 2.231) 5.357 4.572 ( 4.751 1.072 2.231) 5.357 5.263 ( -9.521 -2.283 -2.212) 10.038 5.263 ( 9.521 -2.283 -2.212) 10.038 ======================= Grid point 140 (49/126) ======================= q-point: ( 0.00 0.17 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 201 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.658 ( 0.000 9.681 9.303) 13.426 0.861 ( 0.000 9.819 7.903) 12.604 1.052 ( 0.000 4.409 5.021) 6.682 1.378 ( 0.000 0.442 1.395) 1.463 1.470 ( 0.000 1.294 3.083) 3.344 1.506 ( 0.000 5.682 4.890) 7.497 1.745 ( 0.000 7.961 1.625) 8.125 1.808 ( 0.000 3.379 4.532) 5.653 2.045 ( 0.000 10.623 10.258) 14.767 2.296 ( 0.000 3.384 6.273) 7.127 2.367 ( 0.000 7.542 8.021) 11.010 2.508 ( 0.000 6.383 5.997) 8.759 3.407 ( 0.000 2.877 -0.700) 2.961 3.627 ( 0.000 0.371 -0.180) 0.412 3.828 ( 0.000 2.640 2.653) 3.743 3.920 ( 0.000 1.226 3.278) 3.500 4.044 ( 0.000 1.737 -0.755) 1.894 4.191 ( 0.000 4.519 1.104) 4.652 4.281 ( 0.000 3.031 -0.830) 3.142 4.460 ( 0.000 4.953 7.602) 9.073 4.489 ( 0.000 2.617 5.222) 5.841 4.611 ( 0.000 -1.890 2.214) 2.911 4.966 ( 0.000 2.584 1.446) 2.961 5.340 ( 0.000 -3.880 -2.603) 4.673 ======================= Grid point 141 (50/126) ======================= q-point: ( 0.25 0.17 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 264 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.722 ( 5.275 8.364 8.404) 12.978 0.956 ( 2.195 6.843 5.135) 8.832 1.015 ( 1.619 5.193 7.648) 9.385 1.302 ( -5.526 1.506 3.506) 6.716 1.502 ( 2.538 2.251 1.936) 3.906 1.563 ( 3.861 5.207 3.870) 7.550 1.686 ( -6.645 3.622 5.552) 9.386 1.733 ( -2.564 8.259 0.902) 8.695 2.099 ( 4.764 11.036 10.226) 15.782 2.317 ( 0.969 4.977 6.697) 8.400 2.341 ( -2.052 6.774 7.566) 10.360 2.463 ( -3.775 6.014 6.463) 9.602 3.440 ( 2.929 2.769 0.369) 4.048 3.587 ( -2.306 1.368 1.258) 2.962 3.890 ( -0.024 1.052 2.602) 2.807 3.934 ( 2.094 -0.024 4.324) 4.804 4.048 ( 2.273 4.182 -2.145) 5.221 4.173 ( -1.358 4.684 0.631) 4.918 4.344 ( 3.730 2.371 1.558) 4.686 4.455 ( -1.916 2.273 5.890) 6.598 4.512 ( 3.795 4.245 5.054) 7.614 4.637 ( 1.153 -0.137 2.492) 2.749 5.025 ( 6.152 0.408 -0.363) 6.176 5.323 ( -2.359 -3.919 -3.075) 5.512 ======================= Grid point 142 (51/126) ======================= q-point: (-0.50 0.17 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 199 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.856 ( -6.313 6.183 6.813) 11.158 0.856 ( 6.313 6.183 6.813) 11.158 1.166 ( -6.946 3.724 5.589) 9.662 1.166 ( 6.946 3.724 5.589) 9.662 1.564 ( -3.458 2.065 3.630) 5.422 1.564 ( 3.458 2.065 3.630) 5.422 1.662 ( -4.063 7.958 2.010) 9.159 1.662 ( 4.063 7.958 2.010) 9.159 2.230 ( -6.338 9.977 9.174) 14.962 2.230 ( 6.338 9.977 9.174) 14.962 2.378 ( -3.342 4.763 6.486) 8.713 2.378 ( 3.342 4.763 6.486) 8.713 3.520 ( -3.850 2.328 1.354) 4.699 3.520 ( 3.850 2.328 1.354) 4.699 3.911 ( -2.098 -0.258 3.131) 3.778 3.911 ( 2.098 -0.258 3.131) 3.778 4.127 ( -3.102 5.167 -0.009) 6.026 4.127 ( 3.102 5.167 -0.009) 6.026 4.406 ( -2.311 2.382 4.552) 5.634 4.406 ( 2.311 2.382 4.552) 5.634 4.609 ( -3.735 2.529 3.439) 5.672 4.609 ( 3.735 2.529 3.439) 5.672 5.207 ( -8.223 -3.112 -3.094) 9.321 5.207 ( 8.223 -3.112 -3.094) 9.321 ======================= Grid point 145 (52/126) ======================= q-point: ( 0.00 0.25 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.992 ( 0.000 19.946 -2.762) 20.136 1.059 ( 0.000 9.715 4.717) 10.799 1.227 ( 0.000 11.108 0.617) 11.125 1.399 ( 0.000 1.708 1.708) 2.416 1.514 ( 0.000 3.563 -0.533) 3.603 1.670 ( 0.000 9.447 1.833) 9.623 1.821 ( 0.000 -0.179 -0.698) 0.720 1.918 ( 0.000 7.358 2.991) 7.943 2.261 ( 0.000 9.129 7.771) 11.988 2.377 ( 0.000 5.869 -1.272) 6.005 2.503 ( 0.000 6.117 5.279) 8.080 2.621 ( 0.000 5.203 -1.125) 5.323 3.482 ( 0.000 5.272 -11.282) 12.453 3.634 ( 0.000 0.867 -8.035) 8.081 3.873 ( 0.000 1.418 3.630) 3.897 3.923 ( 0.000 -0.303 1.014) 1.058 4.101 ( 0.000 4.020 -2.208) 4.587 4.283 ( 0.000 4.062 0.520) 4.095 4.322 ( 0.000 0.927 -4.079) 4.183 4.539 ( 0.000 1.863 2.398) 3.036 4.544 ( 0.000 0.395 1.104) 1.172 4.583 ( 0.000 1.594 1.900) 2.480 5.001 ( 0.000 0.624 -2.299) 2.382 5.252 ( 0.000 -4.969 -4.594) 6.767 ======================= Grid point 146 (53/126) ======================= q-point: ( 0.25 0.25 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 264 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.020 ( 2.498 17.934 -1.290) 18.153 1.134 ( 4.814 9.126 3.195) 10.801 1.184 ( -2.735 11.213 1.837) 11.687 1.349 ( -3.618 3.292 2.047) 5.302 1.550 ( 2.614 3.431 -0.321) 4.325 1.706 ( -0.729 5.900 1.040) 6.035 1.761 ( -0.435 5.660 0.463) 5.696 1.906 ( -1.522 7.509 2.121) 7.950 2.303 ( 3.739 8.421 6.643) 11.359 2.404 ( 2.166 5.513 -1.262) 6.056 2.479 ( -2.098 6.208 5.039) 8.266 2.577 ( -3.854 5.706 -0.630) 6.915 3.508 ( 2.467 4.760 -9.899) 11.258 3.620 ( -0.992 2.303 -7.212) 7.636 3.898 ( -1.156 0.051 0.334) 1.204 3.924 ( 1.069 -0.585 3.809) 3.999 4.142 ( 4.023 4.754 -2.702) 6.789 4.263 ( -1.226 3.707 -0.328) 3.918 4.375 ( 3.259 0.681 -2.289) 4.041 4.488 ( -2.445 0.612 0.329) 2.541 4.597 ( 2.949 3.419 3.133) 5.495 4.633 ( 3.392 -0.062 1.716) 3.802 5.029 ( 3.066 -0.416 -3.325) 4.542 5.235 ( -2.107 -4.827 -4.913) 7.203 ======================= Grid point 147 (54/126) ======================= q-point: (-0.50 0.25 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.091 ( -3.766 14.641 0.294) 15.120 1.091 ( 3.766 14.641 0.294) 15.120 1.260 ( -4.630 5.617 3.321) 8.001 1.260 ( 4.630 5.617 3.321) 8.001 1.619 ( -3.856 3.681 0.302) 5.340 1.619 ( 3.856 3.681 0.302) 5.340 1.843 ( -4.182 8.615 0.992) 9.628 1.843 ( 4.182 8.615 0.992) 9.628 2.401 ( -4.246 6.436 5.009) 9.195 2.401 ( 4.246 6.436 5.009) 9.195 2.480 ( -4.071 6.352 -0.300) 7.551 2.480 ( 4.071 6.352 -0.300) 7.551 3.576 ( -3.076 3.744 -8.020) 9.370 3.576 ( 3.076 3.744 -8.020) 9.370 3.903 ( -1.561 -0.254 1.626) 2.268 3.903 ( 1.561 -0.254 1.626) 2.268 4.224 ( -2.671 4.099 -1.045) 5.003 4.224 ( 2.671 4.099 -1.045) 5.003 4.436 ( -2.415 0.507 -0.766) 2.584 4.436 ( 2.415 0.507 -0.766) 2.584 4.659 ( -1.594 2.041 2.834) 3.839 4.659 ( 1.594 2.041 2.834) 3.839 5.141 ( -6.086 -3.510 -5.059) 8.658 5.141 ( 6.086 -3.510 -5.059) 8.658 ======================= Grid point 150 (55/126) ======================= q-point: ( 0.00 0.33 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 201 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.243 ( 0.000 8.342 1.432) 8.464 1.355 ( 0.000 14.203 -3.755) 14.691 1.420 ( 0.000 6.878 -1.812) 7.113 1.449 ( 0.000 3.231 -0.084) 3.232 1.619 ( 0.000 6.798 -4.041) 7.908 1.832 ( 0.000 5.805 -0.719) 5.849 1.835 ( 0.000 1.863 -3.637) 4.087 1.992 ( 0.000 0.299 1.794) 1.819 2.411 ( 0.000 6.574 -0.221) 6.578 2.544 ( 0.000 9.411 -7.214) 11.858 2.623 ( 0.000 5.917 -0.319) 5.925 2.726 ( 0.000 5.092 -7.977) 9.463 3.633 ( 0.000 9.725 -17.008) 19.592 3.683 ( 0.000 4.471 -12.307) 13.094 3.891 ( 0.000 0.929 3.344) 3.471 3.936 ( 0.000 2.085 -1.988) 2.881 4.197 ( 0.000 5.072 -3.472) 6.147 4.312 ( 0.000 -1.994 -4.203) 4.652 4.331 ( 0.000 0.153 -1.898) 1.904 4.509 ( 0.000 -2.097 -4.436) 4.907 4.554 ( 0.000 -0.276 -1.055) 1.090 4.626 ( 0.000 0.675 -2.100) 2.206 4.987 ( 0.000 -1.884 -3.696) 4.149 5.138 ( 0.000 -6.310 -6.143) 8.806 ======================= Grid point 151 (56/126) ======================= q-point: ( 0.25 0.33 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 264 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.282 ( 2.808 7.670 1.092) 8.241 1.365 ( 0.884 12.101 -2.534) 12.395 1.386 ( -2.256 7.732 -1.160) 8.138 1.434 ( -1.343 4.825 -0.625) 5.047 1.651 ( 2.565 6.607 -3.978) 8.128 1.790 ( -2.896 4.311 -3.172) 6.085 1.890 ( 3.757 4.965 -0.911) 6.292 1.991 ( -0.261 1.011 1.235) 1.617 2.441 ( 2.741 6.163 -0.735) 6.785 2.546 ( -0.198 7.248 -5.957) 9.384 2.610 ( -0.734 7.171 -2.471) 7.621 2.696 ( -2.696 5.723 -7.383) 9.723 3.646 ( 1.421 8.928 -15.513) 17.955 3.695 ( 0.649 5.472 -12.123) 13.317 3.912 ( -0.429 1.734 -0.023) 1.787 3.929 ( 0.506 1.665 0.108) 1.743 4.225 ( 2.512 3.088 -3.111) 5.052 4.303 ( -0.653 0.115 -2.090) 2.193 4.368 ( 2.546 -1.616 -3.857) 4.896 4.477 ( -2.219 -1.659 -4.667) 5.427 4.618 ( 4.526 -0.329 -0.770) 4.603 4.651 ( 2.268 0.980 -0.780) 2.591 4.999 ( 1.245 -2.639 -4.755) 5.578 5.125 ( -1.682 -6.199 -6.505) 9.142 ======================= Grid point 152 (57/126) ======================= q-point: (-0.50 0.33 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 199 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.336 ( -2.144 8.114 -0.047) 8.393 1.336 ( 2.144 8.114 -0.047) 8.393 1.398 ( -1.828 7.900 -1.062) 8.178 1.398 ( 1.828 7.900 -1.062) 8.178 1.718 ( -3.411 6.201 -3.630) 7.953 1.718 ( 3.411 6.201 -3.630) 7.953 1.965 ( -2.429 3.187 0.102) 4.009 1.965 ( 2.429 3.187 0.102) 4.009 2.512 ( -2.938 5.488 -2.204) 6.603 2.512 ( 2.938 5.488 -2.204) 6.603 2.628 ( -2.621 7.366 -6.441) 10.130 2.628 ( 2.621 7.366 -6.441) 10.130 3.686 ( -1.626 7.353 -13.466) 15.428 3.686 ( 1.626 7.353 -13.466) 15.428 3.917 ( -1.119 2.017 -0.403) 2.341 3.917 ( 1.119 2.017 -0.403) 2.341 4.278 ( -1.816 0.988 -2.081) 2.933 4.278 ( 1.816 0.988 -2.081) 2.933 4.424 ( -2.489 -1.900 -4.584) 5.551 4.424 ( 2.489 -1.900 -4.584) 5.551 4.686 ( -0.517 0.945 0.696) 1.282 4.686 ( 0.517 0.945 0.696) 1.282 5.057 ( -3.892 -5.057 -6.822) 9.341 5.057 ( 3.892 -5.057 -6.822) 9.341 ======================= Grid point 155 (58/126) ======================= q-point: ( 0.00 0.42 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.384 ( 0.000 5.571 -1.835) 5.866 1.491 ( 0.000 0.886 -3.688) 3.793 1.521 ( 0.000 3.558 -1.434) 3.836 1.534 ( 0.000 4.167 -2.536) 4.878 1.773 ( 0.000 7.498 -6.060) 9.641 1.883 ( 0.000 2.220 -4.571) 5.082 1.899 ( 0.000 1.254 -3.682) 3.890 1.964 ( 0.000 -2.460 -2.844) 3.761 2.547 ( 0.000 6.939 -7.341) 10.101 2.684 ( 0.000 3.220 -9.012) 9.569 2.736 ( 0.000 5.050 -6.061) 7.889 2.808 ( 0.000 2.507 -10.677) 10.967 3.806 ( 0.000 7.623 -12.094) 14.296 3.861 ( 0.000 11.801 -16.229) 20.066 3.927 ( 0.000 2.395 -0.432) 2.433 4.012 ( 0.000 5.192 -4.015) 6.564 4.243 ( 0.000 -4.723 -3.931) 6.145 4.252 ( 0.000 -4.167 -7.120) 8.250 4.309 ( 0.000 2.139 -4.042) 4.573 4.460 ( 0.000 -3.242 -9.097) 9.658 4.547 ( 0.000 0.113 -5.956) 5.957 4.608 ( 0.000 -1.957 -5.381) 5.726 4.938 ( 0.000 -2.410 -2.705) 3.623 5.008 ( 0.000 -6.132 -5.407) 8.175 ======================= Grid point 156 (59/126) ======================= q-point: ( 0.25 0.42 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 264 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.406 ( 1.938 4.840 -2.008) 5.587 1.488 ( -0.285 2.321 -3.312) 4.054 1.506 ( -0.892 3.274 -1.603) 3.753 1.529 ( -0.698 3.957 -2.790) 4.892 1.797 ( 2.006 6.956 -5.680) 9.202 1.879 ( -0.529 3.839 -4.591) 6.008 1.943 ( 2.844 0.622 -3.107) 4.258 1.974 ( 0.800 -2.107 -2.801) 3.595 2.570 ( 2.126 6.498 -7.575) 10.204 2.665 ( -1.205 4.234 -8.569) 9.633 2.733 ( -0.472 4.049 -7.267) 8.333 2.783 ( -2.118 2.468 -10.518) 11.009 3.835 ( 2.099 8.386 -12.006) 14.794 3.854 ( 0.255 10.551 -14.624) 18.035 3.972 ( 1.997 3.909 -1.876) 4.774 4.003 ( -0.638 5.298 -4.359) 6.890 4.228 ( 0.510 -3.380 -5.334) 6.335 4.291 ( 0.719 -4.731 -5.771) 7.497 4.299 ( 0.329 -1.067 -4.660) 4.792 4.417 ( -3.094 -4.379 -8.467) 10.022 4.623 ( 5.830 1.207 -5.231) 7.926 4.661 ( 4.035 0.363 -3.389) 5.282 4.931 ( -0.582 -3.451 -3.691) 5.086 4.992 ( -1.725 -6.509 -5.994) 9.015 ======================= Grid point 157 (60/126) ======================= q-point: (-0.50 0.42 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.457 ( -2.338 4.575 -1.676) 5.404 1.457 ( 2.338 4.575 -1.676) 5.404 1.508 ( -0.885 2.708 -3.213) 4.294 1.508 ( 0.885 2.708 -3.213) 4.294 1.847 ( -2.241 5.876 -5.030) 8.053 1.847 ( 2.241 5.876 -5.030) 8.053 1.984 ( -0.456 -0.878 -2.605) 2.786 1.984 ( 0.456 -0.878 -2.605) 2.786 2.628 ( -2.512 5.836 -7.871) 10.115 2.628 ( 2.512 5.836 -7.871) 10.115 2.735 ( -1.415 2.599 -9.522) 9.971 2.735 ( 1.415 2.599 -9.522) 9.971 3.864 ( -0.091 9.800 -13.539) 16.713 3.864 ( 0.091 9.800 -13.539) 16.713 3.991 ( -0.527 4.926 -3.147) 5.869 3.991 ( 0.527 4.926 -3.147) 5.869 4.261 ( -1.901 -2.492 -4.737) 5.680 4.261 ( 1.901 -2.492 -4.737) 5.680 4.349 ( -2.884 -5.554 -7.513) 9.778 4.349 ( 2.884 -5.554 -7.513) 9.778 4.719 ( -0.816 2.860 -1.548) 3.353 4.719 ( 0.816 2.860 -1.548) 3.353 4.937 ( -2.106 -6.627 -6.744) 9.687 4.937 ( 2.106 -6.627 -6.744) 9.687 ======================= Grid point 160 (61/126) ======================= q-point: ( 0.00 -0.50 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.468 ( 0.000 -2.799 -4.113) 4.975 1.468 ( 0.000 2.799 -4.113) 4.975 1.568 ( 0.000 -0.551 -1.883) 1.962 1.568 ( 0.000 0.551 -1.883) 1.962 1.888 ( 0.000 -3.556 -5.675) 6.697 1.888 ( 0.000 3.556 -5.675) 6.697 1.913 ( 0.000 -1.310 -5.178) 5.341 1.913 ( 0.000 1.310 -5.178) 5.341 2.667 ( 0.000 -4.192 -9.745) 10.609 2.667 ( 0.000 4.192 -9.745) 10.609 2.812 ( 0.000 -2.101 -9.270) 9.505 2.812 ( 0.000 2.101 -9.270) 9.505 3.934 ( 0.000 -3.348 -7.290) 8.022 3.934 ( 0.000 3.348 -7.290) 8.022 4.073 ( 0.000 -6.864 -9.294) 11.554 4.073 ( 0.000 6.864 -9.294) 11.554 4.144 ( 0.000 -2.673 -5.999) 6.568 4.144 ( 0.000 2.673 -5.999) 6.568 4.379 ( 0.000 -4.145 -8.558) 9.509 4.379 ( 0.000 4.145 -8.558) 9.509 4.567 ( 0.000 -1.773 -8.549) 8.731 4.567 ( 0.000 1.773 -8.549) 8.731 4.923 ( 0.000 -1.652 -2.398) 2.911 4.923 ( 0.000 1.652 -2.398) 2.911 ======================= Grid point 162 (62/126) ======================= q-point: ( 0.25 -0.50 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.478 ( 1.199 -2.277 -4.059) 4.806 1.478 ( 1.199 2.277 -4.059) 4.806 1.558 ( -1.100 -0.814 -2.281) 2.660 1.558 ( -1.100 0.814 -2.281) 2.660 1.907 ( 1.508 -4.024 -5.360) 6.870 1.907 ( 1.508 4.024 -5.360) 6.870 1.935 ( 1.334 -1.760 -4.775) 5.261 1.935 ( 1.334 1.760 -4.775) 5.261 2.677 ( 1.194 -3.243 -9.942) 10.526 2.677 ( 1.194 3.243 -9.942) 10.526 2.788 ( -2.199 -1.760 -9.484) 9.893 2.788 ( -2.199 1.760 -9.484) 9.893 3.972 ( 2.836 -2.849 -7.650) 8.642 3.972 ( 2.836 2.849 -7.650) 8.642 4.063 ( -0.891 -4.548 -8.593) 9.763 4.063 ( -0.891 4.548 -8.593) 9.763 4.171 ( 2.277 -3.412 -6.940) 8.062 4.171 ( 2.277 3.412 -6.940) 8.062 4.324 ( -3.850 -3.524 -8.513) 9.985 4.324 ( -3.850 3.524 -8.513) 9.985 4.657 ( 6.715 -1.313 -7.043) 9.819 4.657 ( 6.715 1.313 -7.043) 9.819 4.901 ( -2.357 -1.530 -2.804) 3.970 4.901 ( -2.357 1.530 -2.804) 3.970 ======================= Grid point 164 (63/126) ======================= q-point: (-0.50 -0.50 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.519 ( -2.163 -1.388 -3.291) 4.175 1.519 ( 0.920 -0.983 -3.291) 3.556 1.519 ( -0.920 0.983 -3.291) 3.556 1.519 ( 2.163 1.388 -3.291) 4.175 1.940 ( -0.984 -3.392 -4.755) 5.924 1.940 ( 0.981 -3.392 -4.755) 5.923 1.940 ( -0.981 3.392 -4.755) 5.923 1.940 ( 0.984 3.392 -4.755) 5.924 2.726 ( -2.333 -3.079 -9.910) 10.637 2.726 ( 0.304 -2.853 -9.910) 10.317 2.726 ( -0.304 2.853 -9.910) 10.317 2.726 ( 2.333 3.079 -9.910) 10.637 4.031 ( -1.557 -4.259 -8.163) 9.338 4.031 ( 0.806 -4.206 -8.163) 9.218 4.031 ( -0.806 4.206 -8.163) 9.218 4.031 ( 1.557 4.259 -8.163) 9.338 4.238 ( -3.661 -3.151 -7.941) 9.294 4.238 ( 2.890 -2.943 -7.941) 8.948 4.238 ( -2.890 2.943 -7.941) 8.948 4.238 ( 3.661 3.151 -7.941) 9.294 4.808 ( -3.455 -5.204 -4.405) 7.643 4.808 ( -2.241 -5.035 -4.405) 7.055 4.808 ( 2.241 5.035 -4.405) 7.055 4.808 ( 3.455 5.204 -4.405) 7.643 ======================= Grid point 195 (64/126) ======================= q-point: ( 0.00 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.862 ( 0.000 0.000 11.497) 11.497 1.249 ( 0.000 0.000 11.790) 11.790 1.342 ( 0.000 0.000 5.724) 5.724 1.425 ( 0.000 0.000 4.206) 4.206 1.540 ( 0.000 0.000 3.112) 3.112 1.559 ( 0.000 0.000 9.850) 9.850 1.714 ( 0.000 0.000 7.498) 7.498 1.761 ( 0.000 0.000 4.817) 4.817 2.018 ( 0.000 0.000 10.712) 10.712 2.329 ( 0.000 0.000 9.769) 9.769 2.372 ( 0.000 0.000 9.186) 9.186 2.555 ( 0.000 0.000 10.075) 10.075 3.689 ( 0.000 0.000 18.860) 18.860 3.838 ( 0.000 0.000 1.938) 1.938 3.906 ( 0.000 0.000 14.166) 14.166 3.932 ( 0.000 0.000 7.372) 7.372 4.081 ( 0.000 0.000 4.304) 4.304 4.159 ( 0.000 0.000 6.119) 6.119 4.237 ( 0.000 0.000 -0.869) 0.869 4.593 ( 0.000 0.000 11.691) 11.691 4.610 ( 0.000 0.000 8.223) 8.223 4.701 ( 0.000 0.000 3.260) 3.260 5.072 ( 0.000 0.000 8.108) 8.108 5.411 ( 0.000 0.000 -1.188) 1.188 ======================= Grid point 196 (65/126) ======================= q-point: ( 0.25 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.978 ( 8.724 0.000 9.520) 12.913 1.276 ( 2.426 0.000 11.074) 11.337 1.296 ( -4.238 0.000 6.083) 7.414 1.439 ( 1.460 0.000 5.451) 5.644 1.444 ( -4.695 0.000 7.644) 8.971 1.618 ( -6.571 0.000 5.607) 8.638 1.646 ( 3.867 0.000 5.678) 6.869 1.750 ( -0.972 0.000 4.829) 4.926 2.064 ( 4.555 0.000 13.002) 13.776 2.290 ( -3.276 0.000 10.395) 10.899 2.403 ( 1.941 0.000 8.511) 8.730 2.521 ( -3.013 0.000 10.200) 10.636 3.717 ( 2.321 0.000 17.892) 18.042 3.851 ( -3.117 0.000 13.548) 13.902 3.924 ( 6.246 0.000 2.503) 6.728 3.984 ( 2.705 0.000 8.093) 8.534 4.070 ( -0.984 0.000 4.893) 4.991 4.119 ( -2.412 0.000 5.003) 5.554 4.361 ( 8.358 0.000 0.467) 8.371 4.588 ( 0.585 0.000 9.633) 9.651 4.630 ( -0.740 0.000 11.070) 11.094 4.674 ( -1.611 0.000 1.558) 2.241 5.120 ( 5.030 0.000 5.660) 7.572 5.386 ( -2.795 0.000 -1.255) 3.064 ======================= Grid point 197 (66/126) ======================= q-point: (-0.50 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 119 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.165 ( -7.527 0.000 7.613) 10.706 1.165 ( 7.527 0.000 7.613) 10.706 1.348 ( -3.976 0.000 9.454) 10.256 1.348 ( 3.976 0.000 9.454) 10.256 1.498 ( -4.039 0.000 5.020) 6.443 1.498 ( 4.039 0.000 5.020) 6.443 1.715 ( -2.374 0.000 4.987) 5.523 1.715 ( 2.374 0.000 4.987) 5.523 2.189 ( -5.844 0.000 12.158) 13.489 2.189 ( 5.844 0.000 12.158) 13.489 2.450 ( -2.751 0.000 9.482) 9.873 2.450 ( 2.751 0.000 9.482) 9.873 3.780 ( -3.250 0.000 15.690) 16.023 3.780 ( 3.250 0.000 15.690) 16.023 4.037 ( -2.025 0.000 6.386) 6.699 4.037 ( 2.025 0.000 6.386) 6.699 4.047 ( -4.441 0.000 4.100) 6.045 4.047 ( 4.441 0.000 4.100) 6.045 4.529 ( -6.278 0.000 4.291) 7.604 4.529 ( 6.278 0.000 4.291) 7.604 4.637 ( -2.249 0.000 7.296) 7.634 4.637 ( 2.249 0.000 7.296) 7.634 5.273 ( -7.307 0.000 0.537) 7.327 5.273 ( 7.307 0.000 0.537) 7.327 ======================= Grid point 200 (67/126) ======================= q-point: ( 0.00 0.08 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.902 ( 0.000 3.960 9.907) 10.670 1.115 ( 0.000 -10.068 16.969) 19.731 1.260 ( 0.000 -5.850 8.383) 10.222 1.420 ( 0.000 -0.429 3.963) 3.986 1.543 ( 0.000 -1.412 4.191) 4.422 1.566 ( 0.000 2.794 4.503) 5.299 1.763 ( 0.000 0.923 6.527) 6.592 1.798 ( 0.000 5.211 2.808) 5.919 2.104 ( 0.000 7.139 12.459) 14.360 2.383 ( 0.000 5.145 8.106) 9.601 2.393 ( 0.000 1.380 7.042) 7.176 2.578 ( 0.000 1.810 7.796) 8.003 3.644 ( 0.000 -4.730 15.839) 16.530 3.843 ( 0.000 -5.744 11.774) 13.101 3.844 ( 0.000 0.858 2.719) 2.851 3.956 ( 0.000 1.738 4.979) 5.273 4.075 ( 0.000 -0.407 3.814) 3.836 4.185 ( 0.000 2.387 5.642) 6.126 4.240 ( 0.000 0.105 -1.096) 1.101 4.602 ( 0.000 -0.644 7.282) 7.310 4.602 ( 0.000 0.764 10.183) 10.212 4.688 ( 0.000 -1.460 2.417) 2.823 5.046 ( 0.000 -2.384 5.812) 6.282 5.373 ( 0.000 -3.664 -1.901) 4.128 ======================= Grid point 201 (68/126) ======================= q-point: ( 0.25 0.08 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 264 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.003 ( 7.311 2.181 8.978) 11.782 1.147 ( 2.427 -9.162 14.923) 17.678 1.239 ( -1.559 -5.046 9.538) 10.903 1.365 ( -4.387 -1.249 4.426) 6.356 1.528 ( 0.492 2.927 4.875) 5.707 1.620 ( 1.291 0.273 3.345) 3.596 1.700 ( -3.886 4.018 5.710) 7.991 1.763 ( -1.482 1.353 5.590) 5.940 2.149 ( 4.123 7.082 12.327) 14.802 2.350 ( -2.724 5.505 8.553) 10.530 2.418 ( 1.610 0.927 6.539) 6.798 2.543 ( -3.147 1.727 7.938) 8.712 3.673 ( 2.485 -4.509 15.041) 15.898 3.803 ( -2.091 -4.465 11.981) 12.956 3.955 ( 4.686 2.534 2.473) 5.873 3.970 ( 3.364 -1.082 5.698) 6.705 4.057 ( -1.524 -0.890 4.422) 4.761 4.149 ( -1.991 2.463 4.363) 5.391 4.357 ( 7.749 -0.336 0.445) 7.769 4.590 ( -0.447 -0.461 7.024) 7.053 4.620 ( -0.482 -0.460 10.059) 10.081 4.676 ( -0.285 0.187 1.530) 1.568 5.091 ( 4.703 -2.765 3.957) 6.740 5.348 ( -2.767 -3.640 -1.971) 4.979 ======================= Grid point 202 (69/126) ======================= q-point: (-0.50 0.08 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.140 ( -4.237 -3.902 10.897) 12.325 1.140 ( 4.237 -3.902 10.897) 12.325 1.262 ( -4.291 -2.910 7.531) 9.143 1.262 ( 4.291 -2.910 7.531) 9.143 1.564 ( -2.939 3.953 4.110) 6.415 1.564 ( 2.939 3.953 4.110) 6.415 1.720 ( -2.509 0.630 6.076) 6.604 1.720 ( 2.509 0.630 6.076) 6.604 2.262 ( -5.295 6.284 10.300) 13.177 2.262 ( 5.295 6.284 10.300) 13.177 2.466 ( -3.084 1.171 7.352) 8.058 2.466 ( 3.084 1.171 7.352) 8.058 3.740 ( -3.355 -4.087 13.447) 14.450 3.740 ( 3.355 -4.087 13.447) 14.450 4.010 ( -2.369 -1.468 4.921) 5.656 4.010 ( 2.369 -1.468 4.921) 5.656 4.087 ( -4.024 2.656 3.952) 6.234 4.087 ( 4.024 2.656 3.952) 6.234 4.512 ( -5.755 -1.678 3.847) 7.123 4.512 ( 5.755 -1.678 3.847) 7.123 4.650 ( -2.268 1.215 5.690) 6.245 4.650 ( 2.268 1.215 5.690) 6.245 5.237 ( -7.132 -3.460 -0.384) 7.936 5.237 ( 7.132 -3.460 -0.384) 7.936 ======================= Grid point 205 (70/126) ======================= q-point: ( 0.00 0.17 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 201 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.959 ( 0.000 -3.196 17.396) 17.688 1.014 ( 0.000 6.822 6.847) 9.665 1.192 ( 0.000 0.206 7.873) 7.875 1.416 ( 0.000 0.126 2.941) 2.944 1.513 ( 0.000 -1.193 1.237) 1.719 1.650 ( 0.000 5.053 6.778) 8.454 1.830 ( 0.000 6.354 6.186) 8.868 1.846 ( 0.000 -0.530 0.234) 0.579 2.264 ( 0.000 7.838 9.144) 12.044 2.393 ( 0.000 -1.829 3.166) 3.656 2.500 ( 0.000 5.394 4.794) 7.216 2.602 ( 0.000 0.116 2.836) 2.838 3.504 ( 0.000 -8.427 8.787) 12.175 3.700 ( 0.000 -8.012 6.546) 10.346 3.872 ( 0.000 1.420 1.782) 2.279 3.984 ( 0.000 1.101 2.850) 3.056 4.066 ( 0.000 -0.519 2.387) 2.443 4.238 ( 0.000 -0.303 -2.561) 2.579 4.245 ( 0.000 3.230 3.695) 4.907 4.587 ( 0.000 -0.874 4.155) 4.246 4.614 ( 0.000 -0.061 6.274) 6.275 4.632 ( 0.000 -4.023 -0.261) 4.032 4.992 ( 0.000 -2.499 1.025) 2.701 5.273 ( 0.000 -6.085 -3.818) 7.184 ======================= Grid point 206 (71/126) ======================= q-point: ( 0.25 0.17 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 264 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.990 ( 2.878 -1.968 15.364) 15.754 1.084 ( 2.951 3.438 7.067) 8.394 1.189 ( 1.321 1.370 8.638) 8.845 1.364 ( -3.792 0.683 2.879) 4.809 1.550 ( 2.777 -0.197 2.524) 3.758 1.673 ( 1.228 4.511 5.031) 6.868 1.765 ( -4.792 1.131 2.996) 5.763 1.815 ( -1.514 5.750 6.230) 8.612 2.299 ( 3.266 6.935 8.117) 11.164 2.413 ( 1.813 -1.563 2.705) 3.612 2.473 ( -2.411 5.420 4.851) 7.663 2.566 ( -3.372 0.132 3.220) 4.665 3.541 ( 3.110 -7.944 8.427) 11.991 3.682 ( -1.523 -7.164 7.249) 10.305 3.940 ( 1.480 -1.965 2.461) 3.480 4.020 ( 5.411 3.796 0.665) 6.643 4.037 ( -1.613 -1.208 3.920) 4.408 4.203 ( -1.563 2.580 1.774) 3.499 4.348 ( 6.060 -0.573 -0.157) 6.089 4.548 ( -3.015 -3.273 2.794) 5.255 4.628 ( 1.667 0.768 5.096) 5.417 4.673 ( 2.352 -0.735 1.132) 2.712 5.022 ( 3.305 -3.647 -0.005) 4.922 5.249 ( -2.677 -6.023 -3.923) 7.671 ======================= Grid point 207 (72/126) ======================= q-point: (-0.50 0.17 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 199 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.063 ( -3.133 -0.805 11.941) 12.371 1.063 ( 3.133 -0.805 11.941) 12.371 1.273 ( -4.465 2.390 4.707) 6.915 1.273 ( 4.465 2.390 4.707) 6.915 1.624 ( -3.913 1.396 2.616) 4.910 1.624 ( 3.913 1.396 2.616) 4.910 1.764 ( -2.806 4.702 6.467) 8.473 1.764 ( 2.806 4.702 6.467) 8.473 2.393 ( -4.610 5.703 5.946) 9.441 2.393 ( 4.610 5.703 5.946) 9.441 2.477 ( -3.911 -0.343 3.128) 5.020 2.477 ( 3.911 -0.343 3.128) 5.020 3.622 ( -3.750 -7.139 7.749) 11.184 3.622 ( 3.750 -7.139 7.749) 11.184 3.977 ( -2.560 -1.871 3.114) 4.444 3.977 ( 2.560 -1.871 3.114) 4.444 4.148 ( -3.994 3.178 1.912) 5.451 4.148 ( 3.994 3.178 1.912) 5.451 4.466 ( -4.481 -2.770 1.359) 5.441 4.466 ( 4.481 -2.770 1.359) 5.441 4.679 ( -1.988 1.372 2.888) 3.765 4.679 ( 1.988 1.372 2.888) 3.765 5.143 ( -6.534 -5.604 -2.910) 9.087 5.143 ( 6.534 -5.604 -2.910) 9.087 ======================= Grid point 210 (73/126) ======================= q-point: ( 0.00 0.25 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.030 ( 0.000 9.649 6.924) 11.876 1.157 ( 0.000 6.985 4.489) 8.303 1.272 ( 0.000 6.703 3.514) 7.568 1.423 ( 0.000 0.588 1.039) 1.194 1.505 ( 0.000 0.594 -0.453) 0.747 1.754 ( 0.000 5.054 5.280) 7.309 1.803 ( 0.000 -2.953 -0.851) 3.073 1.998 ( 0.000 8.311 4.335) 9.373 2.329 ( 0.000 -3.384 -3.167) 4.634 2.379 ( 0.000 2.979 3.155) 4.339 2.576 ( 0.000 2.102 1.586) 2.633 2.579 ( 0.000 -2.158 -2.976) 3.676 3.352 ( 0.000 -5.377 -0.547) 5.405 3.548 ( 0.000 -6.206 0.254) 6.211 3.879 ( 0.000 -0.667 -1.218) 1.389 3.999 ( 0.000 -0.485 4.594) 4.620 4.068 ( 0.000 1.653 -1.495) 2.229 4.226 ( 0.000 -1.026 -5.011) 5.115 4.295 ( 0.000 1.273 0.324) 1.313 4.517 ( 0.000 -6.680 -3.812) 7.692 4.560 ( 0.000 -2.122 -0.341) 2.149 4.606 ( 0.000 -1.226 0.445) 1.305 4.951 ( 0.000 -1.733 -2.050) 2.685 5.138 ( 0.000 -7.076 -6.017) 9.289 ======================= Grid point 211 (74/126) ======================= q-point: ( 0.25 0.25 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 264 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.067 ( 3.109 9.265 6.398) 11.681 1.196 ( 0.505 7.218 3.527) 8.050 1.268 ( 1.556 5.365 5.139) 7.590 1.387 ( -2.507 1.589 1.625) 3.384 1.547 ( 3.145 0.193 -0.032) 3.151 1.727 ( -4.249 -0.546 0.447) 4.307 1.805 ( 2.795 4.575 3.843) 6.596 1.972 ( -2.465 7.682 4.029) 9.018 2.353 ( 2.498 -2.478 -3.012) 4.631 2.404 ( 2.258 2.214 2.161) 3.830 2.535 ( -2.797 -0.784 -1.055) 3.091 2.558 ( -2.648 0.850 -0.036) 2.781 3.396 ( 3.665 -5.273 -0.266) 6.428 3.545 ( -0.866 -5.513 0.457) 5.600 3.894 ( 0.567 -2.305 -0.329) 2.396 4.003 ( -2.071 -2.102 2.652) 3.967 4.100 ( 5.172 3.814 -0.933) 6.494 4.235 ( -0.220 0.306 -2.777) 2.802 4.333 ( 3.162 -1.130 -1.446) 3.656 4.466 ( -2.977 -4.934 -2.630) 6.335 4.632 ( 4.558 -2.183 -0.675) 5.098 4.640 ( 3.161 -1.012 0.168) 3.324 4.957 ( 0.887 -2.758 -3.089) 4.235 5.116 ( -2.511 -6.988 -6.241) 9.700 ======================= Grid point 212 (75/126) ======================= q-point: (-0.50 0.25 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.146 ( -3.588 8.316 5.188) 10.438 1.146 ( 3.588 8.316 5.188) 10.438 1.331 ( -2.714 3.192 3.394) 5.393 1.331 ( 2.714 3.192 3.394) 5.393 1.628 ( -4.228 -0.281 0.520) 4.269 1.628 ( 4.228 -0.281 0.520) 4.269 1.893 ( -4.450 6.632 3.626) 8.771 1.893 ( 4.450 6.632 3.626) 8.771 2.431 ( -3.099 -1.706 -2.219) 4.176 2.431 ( 3.099 -1.706 -2.219) 4.176 2.491 ( -1.986 1.749 1.043) 2.845 2.491 ( 1.986 1.749 1.043) 2.845 3.488 ( -4.082 -5.099 0.139) 6.533 3.488 ( 4.082 -5.099 0.139) 6.533 3.934 ( -3.169 -2.248 1.134) 4.048 3.934 ( 3.169 -2.248 1.134) 4.048 4.202 ( -3.010 1.932 -1.184) 3.768 4.202 ( 3.010 1.932 -1.184) 3.768 4.401 ( -2.921 -3.718 -2.467) 5.333 4.401 ( 2.921 -3.718 -2.467) 5.333 4.695 ( -0.778 0.059 0.680) 1.035 4.695 ( 0.778 0.059 0.680) 1.035 5.023 ( -5.087 -6.121 -5.941) 9.932 5.023 ( 5.087 -6.121 -5.941) 9.932 ======================= Grid point 215 (76/126) ======================= q-point: ( 0.00 0.33 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 201 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.278 ( 0.000 12.894 -2.591) 13.151 1.279 ( 0.000 4.723 1.899) 5.090 1.392 ( 0.000 3.668 -0.903) 3.778 1.445 ( 0.000 1.912 -0.284) 1.933 1.543 ( 0.000 3.020 -2.945) 4.218 1.759 ( 0.000 -0.664 -3.252) 3.319 1.829 ( 0.000 1.682 0.371) 1.722 2.033 ( 0.000 -5.384 2.049) 5.761 2.361 ( 0.000 6.589 -10.139) 12.092 2.389 ( 0.000 -0.921 -2.096) 2.289 2.537 ( 0.000 -1.482 -9.640) 9.753 2.591 ( 0.000 -0.450 -3.000) 3.033 3.333 ( 0.000 4.163 -10.077) 10.903 3.487 ( 0.000 0.757 -5.636) 5.686 3.865 ( 0.000 -0.151 -3.818) 3.821 3.967 ( 0.000 -1.966 2.743) 3.375 4.120 ( 0.000 2.223 -4.142) 4.701 4.193 ( 0.000 -2.358 -6.813) 7.210 4.277 ( 0.000 -3.257 -3.402) 4.709 4.377 ( 0.000 -6.891 -8.279) 10.771 4.492 ( 0.000 -4.543 -4.734) 6.561 4.566 ( 0.000 -2.801 -3.122) 4.195 4.917 ( 0.000 -1.775 -2.755) 3.277 4.999 ( 0.000 -6.355 -6.569) 9.139 ======================= Grid point 216 (77/126) ======================= q-point: ( 0.25 0.33 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 264 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.292 ( 1.427 9.894 -0.805) 10.029 1.322 ( 2.572 5.421 0.020) 6.000 1.376 ( -0.955 4.186 -0.036) 4.294 1.433 ( -1.013 2.979 0.648) 3.212 1.571 ( 2.410 2.594 -3.334) 4.863 1.719 ( -3.113 0.933 -3.303) 4.633 1.880 ( 3.956 1.791 -0.078) 4.343 2.023 ( -1.074 -3.431 1.922) 4.077 2.370 ( 1.032 4.551 -10.084) 11.111 2.407 ( 1.524 -1.174 -2.838) 3.429 2.506 ( -2.161 -0.919 -8.604) 8.919 2.568 ( -2.239 -0.235 -3.999) 4.589 3.372 ( 3.285 3.494 -9.154) 10.334 3.497 ( -0.009 1.316 -6.014) 6.157 3.863 ( 0.101 -0.333 -3.123) 3.142 3.962 ( -1.547 -1.751 0.914) 2.509 4.152 ( 2.933 0.299 -3.998) 4.967 4.217 ( 1.143 -1.724 -6.205) 6.540 4.283 ( 0.669 -4.271 -3.960) 5.863 4.353 ( -1.979 -6.108 -7.161) 9.618 4.554 ( 6.280 -4.353 -4.883) 9.068 4.624 ( 4.389 -1.296 -1.694) 4.879 4.907 ( -0.937 -2.390 -3.594) 4.417 4.978 ( -2.425 -6.438 -7.010) 9.822 ======================= Grid point 217 (78/126) ======================= q-point: (-0.50 0.33 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 199 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.326 ( -1.463 7.499 -0.544) 7.660 1.326 ( 1.463 7.499 -0.544) 7.660 1.399 ( -2.150 3.428 1.163) 4.210 1.399 ( 2.150 3.428 1.163) 4.210 1.640 ( -3.694 2.237 -3.522) 5.573 1.640 ( 3.694 2.237 -3.522) 5.573 1.972 ( -3.698 0.399 0.707) 3.786 1.972 ( 3.698 0.399 0.707) 3.786 2.408 ( -1.998 0.051 -8.067) 8.310 2.408 ( 1.998 0.051 -8.067) 8.310 2.505 ( -2.720 0.143 -4.954) 5.653 2.505 ( 2.720 0.143 -4.954) 5.653 3.455 ( -3.607 2.401 -7.470) 8.636 3.455 ( 3.607 2.401 -7.470) 8.636 3.900 ( -3.106 -0.797 -1.363) 3.484 3.900 ( 3.106 -0.797 -1.363) 3.484 4.210 ( -1.755 -1.560 -4.784) 5.329 4.210 ( 1.755 -1.560 -4.784) 5.329 4.310 ( -1.720 -5.617 -5.982) 8.384 4.310 ( 1.720 -5.617 -5.982) 8.384 4.684 ( -1.719 -0.818 -0.751) 2.047 4.684 ( 1.719 -0.818 -0.751) 2.047 4.904 ( -2.359 -5.606 -7.248) 9.462 4.904 ( 2.359 -5.606 -7.248) 9.462 ======================= Grid point 220 (79/126) ======================= q-point: ( 0.00 0.42 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.341 ( 0.000 1.892 -2.193) 2.897 1.409 ( 0.000 -1.124 -3.874) 4.034 1.473 ( 0.000 5.554 -3.492) 6.561 1.502 ( 0.000 3.068 -0.282) 3.081 1.625 ( 0.000 5.488 -7.127) 8.995 1.774 ( 0.000 1.141 -5.607) 5.722 1.819 ( 0.000 -1.999 -3.812) 4.304 1.886 ( 0.000 -7.674 -4.673) 8.985 2.390 ( 0.000 1.511 -7.483) 7.634 2.467 ( 0.000 1.568 -11.040) 11.151 2.534 ( 0.000 1.735 -15.103) 15.203 2.575 ( 0.000 -0.560 -9.123) 9.140 3.514 ( 0.000 12.912 -15.101) 19.869 3.580 ( 0.000 8.069 -9.254) 12.278 3.869 ( 0.000 -1.148 -6.081) 6.188 3.945 ( 0.000 0.994 -1.766) 2.026 4.068 ( 0.000 -8.960 -10.355) 13.693 4.128 ( 0.000 -4.127 -6.597) 7.782 4.215 ( 0.000 -1.977 -5.088) 5.459 4.250 ( 0.000 -5.408 -10.613) 11.912 4.404 ( 0.000 -2.635 -6.940) 7.423 4.497 ( 0.000 -3.876 -4.743) 6.125 4.883 ( 0.000 -1.430 -2.451) 2.838 4.900 ( 0.000 -3.241 -4.462) 5.515 ======================= Grid point 221 (80/126) ======================= q-point: ( 0.25 0.42 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 264 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.363 ( 2.227 1.509 -1.929) 3.310 1.408 ( 0.238 -0.308 -3.879) 3.898 1.460 ( -1.082 4.233 -3.643) 5.689 1.494 ( -1.264 2.458 0.201) 2.771 1.658 ( 2.651 5.629 -7.058) 9.408 1.766 ( -0.833 2.915 -5.985) 6.709 1.873 ( 3.488 -1.966 -3.654) 5.421 1.904 ( 1.560 -6.869 -3.606) 7.913 2.400 ( 1.101 1.119 -8.420) 8.565 2.449 ( -1.130 1.639 -11.430) 11.602 2.514 ( -1.474 1.632 -14.598) 14.763 2.558 ( -1.776 -0.616 -9.531) 9.715 3.534 ( 1.908 11.943 -14.118) 18.590 3.600 ( 0.935 8.434 -9.832) 12.988 3.884 ( 0.480 1.348 -6.700) 6.851 3.938 ( -0.666 -0.666 -2.722) 2.881 4.076 ( 1.469 -7.798 -8.855) 11.891 4.146 ( 1.166 -5.763 -7.564) 9.581 4.187 ( -2.253 -4.383 -6.221) 7.936 4.228 ( -2.049 -5.926 -9.289) 11.207 4.496 ( 8.552 -0.488 -5.813) 10.352 4.586 ( 6.664 -2.543 -3.706) 8.038 4.860 ( -2.347 -2.085 -3.160) 4.455 4.876 ( -2.634 -3.287 -4.482) 6.151 ======================= Grid point 222 (81/126) ======================= q-point: (-0.50 0.42 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.418 ( -0.882 2.475 -2.520) 3.641 1.418 ( 0.882 2.475 -2.520) 3.641 1.446 ( -1.788 0.898 -1.910) 2.766 1.446 ( 1.788 0.898 -1.910) 2.766 1.723 ( -2.921 5.172 -6.496) 8.802 1.723 ( 2.921 5.172 -6.496) 8.802 1.924 ( -0.633 -4.240 -2.903) 5.178 1.924 ( 0.633 -4.240 -2.903) 5.178 2.428 ( -1.085 1.947 -11.447) 11.662 2.428 ( 1.085 1.947 -11.447) 11.662 2.509 ( -1.774 -0.206 -11.319) 11.459 2.509 ( 1.774 -0.206 -11.319) 11.459 3.586 ( -2.150 10.067 -11.968) 15.786 3.586 ( 2.150 10.067 -11.968) 15.786 3.907 ( -1.754 0.787 -5.156) 5.503 3.907 ( 1.754 0.787 -5.156) 5.503 4.127 ( -2.792 -6.617 -7.954) 10.717 4.127 ( 2.792 -6.617 -7.954) 10.717 4.181 ( -2.004 -6.312 -8.013) 10.395 4.181 ( 2.004 -6.312 -8.013) 10.395 4.682 ( -3.672 0.915 -1.884) 4.227 4.682 ( 3.672 0.915 -1.884) 4.227 4.801 ( -1.349 -4.595 -5.784) 7.509 4.801 ( 1.349 -4.595 -5.784) 7.509 ======================= Grid point 225 (82/126) ======================= q-point: ( 0.00 -0.50 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.375 ( 0.000 -1.781 -4.458) 4.801 1.375 ( 0.000 1.781 -4.458) 4.801 1.531 ( 0.000 -0.674 -1.515) 1.659 1.531 ( 0.000 0.674 -1.515) 1.659 1.743 ( 0.000 -6.025 -7.974) 9.994 1.743 ( 0.000 6.025 -7.974) 9.994 1.790 ( 0.000 -0.985 -6.260) 6.337 1.790 ( 0.000 0.985 -6.260) 6.337 2.440 ( 0.000 -2.806 -11.514) 11.851 2.440 ( 0.000 2.806 -11.514) 11.851 2.568 ( 0.000 -0.718 -13.754) 13.773 2.568 ( 0.000 0.718 -13.754) 13.773 3.760 ( 0.000 -9.180 -9.327) 13.086 3.760 ( 0.000 9.180 -9.327) 13.086 3.812 ( 0.000 -14.370 -14.094) 20.128 3.812 ( 0.000 14.370 -14.094) 20.128 4.029 ( 0.000 -5.264 -5.801) 7.834 4.029 ( 0.000 5.264 -5.801) 7.834 4.184 ( 0.000 -0.527 -8.966) 8.982 4.184 ( 0.000 0.527 -8.966) 8.982 4.421 ( 0.000 -3.251 -5.357) 6.267 4.421 ( 0.000 3.251 -5.357) 6.267 4.868 ( 0.000 -0.201 -2.654) 2.662 4.868 ( 0.000 0.201 -2.654) 2.662 ======================= Grid point 227 (83/126) ======================= q-point: ( 0.25 -0.50 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.388 ( 1.619 -1.181 -4.297) 4.742 1.388 ( 1.619 1.181 -4.297) 4.742 1.509 ( -2.077 -0.970 -2.260) 3.219 1.509 ( -2.077 0.970 -2.260) 3.219 1.773 ( 2.431 -5.973 -7.161) 9.636 1.773 ( 2.431 5.973 -7.161) 9.636 1.822 ( 1.911 -2.754 -5.654) 6.572 1.822 ( 1.911 2.754 -5.654) 6.572 2.440 ( 0.522 -2.023 -12.281) 12.457 2.440 ( 0.522 2.023 -12.281) 12.457 2.543 ( -2.274 -1.027 -13.567) 13.795 2.543 ( -2.274 1.027 -13.567) 13.795 3.776 ( 1.460 -2.478 -11.248) 11.610 3.776 ( 1.460 2.478 -11.248) 11.610 3.830 ( 0.673 -5.161 -12.196) 13.260 3.830 ( 0.673 5.161 -12.196) 13.260 4.033 ( 0.790 -5.097 -6.546) 8.334 4.033 ( 0.790 5.097 -6.546) 8.334 4.143 ( -2.989 -1.624 -7.978) 8.673 4.143 ( -2.989 1.624 -7.978) 8.673 4.528 ( 8.464 -2.861 -5.032) 10.254 4.528 ( 8.464 2.861 -5.032) 10.254 4.841 ( -2.903 -0.403 -2.714) 3.994 4.841 ( -2.903 0.403 -2.714) 3.994 ======================= Grid point 229 (84/126) ======================= q-point: (-0.50 -0.50 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.447 ( -3.165 -0.417 -3.446) 4.697 1.447 ( -3.057 0.073 -3.446) 4.607 1.447 ( 3.057 -0.073 -3.446) 4.607 1.447 ( 3.165 0.417 -3.446) 4.697 1.827 ( -1.686 -5.109 -5.770) 7.890 1.827 ( 1.680 -5.109 -5.770) 7.888 1.827 ( -1.680 5.109 -5.770) 7.888 1.827 ( 1.686 5.109 -5.770) 7.890 2.480 ( -2.255 -2.383 -13.245) 13.646 2.480 ( -0.283 -2.104 -13.245) 13.415 2.480 ( 0.283 2.104 -13.245) 13.415 2.480 ( 2.255 2.383 -13.245) 13.646 3.815 ( -0.475 -10.850 -11.807) 16.042 3.815 ( 0.208 -10.848 -11.807) 16.035 3.815 ( -0.208 10.848 -11.807) 16.035 3.815 ( 0.475 10.850 -11.807) 16.042 4.075 ( -2.873 -3.421 -7.314) 8.571 4.075 ( 2.873 -3.421 -7.314) 8.571 4.075 ( -2.873 3.421 -7.314) 8.571 4.075 ( 2.873 3.421 -7.314) 8.571 4.723 ( -6.992 -2.436 -3.504) 8.191 4.723 ( -5.500 -1.130 -3.504) 6.619 4.723 ( 5.500 1.130 -3.504) 6.619 4.723 ( 6.992 2.436 -3.504) 8.191 ======================= Grid point 260 (85/126) ======================= q-point: ( 0.00 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.082 ( 0.000 0.000 9.523) 9.523 1.403 ( 0.000 0.000 0.385) 0.385 1.446 ( 0.000 0.000 7.191) 7.191 1.534 ( 0.000 0.000 5.655) 5.655 1.588 ( 0.000 0.000 1.419) 1.419 1.739 ( 0.000 0.000 7.139) 7.139 1.753 ( 0.000 0.000 -0.658) 0.658 1.850 ( 0.000 0.000 3.316) 3.316 2.302 ( 0.000 0.000 12.736) 12.736 2.518 ( 0.000 0.000 4.606) 4.606 2.523 ( 0.000 0.000 8.377) 8.377 2.707 ( 0.000 0.000 4.401) 4.401 3.908 ( 0.000 0.000 4.758) 4.758 4.020 ( 0.000 0.000 12.209) 12.209 4.086 ( 0.000 0.000 6.821) 6.821 4.150 ( 0.000 0.000 8.718) 8.718 4.179 ( 0.000 0.000 4.720) 4.720 4.204 ( 0.000 0.000 -2.321) 2.321 4.333 ( 0.000 0.000 9.638) 9.638 4.685 ( 0.000 0.000 -0.148) 0.148 4.774 ( 0.000 0.000 7.349) 7.349 4.856 ( 0.000 0.000 8.126) 8.126 5.204 ( 0.000 0.000 4.461) 4.461 5.379 ( 0.000 0.000 -1.933) 1.933 ======================= Grid point 261 (86/126) ======================= q-point: ( 0.25 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.162 ( 6.125 0.000 7.930) 10.020 1.386 ( -2.195 0.000 2.200) 3.107 1.461 ( 1.374 0.000 6.688) 6.828 1.547 ( 1.359 0.000 4.969) 5.151 1.556 ( -2.356 0.000 3.253) 4.017 1.687 ( -4.742 0.000 1.688) 5.033 1.767 ( 2.057 0.000 5.479) 5.852 1.840 ( -0.879 0.000 3.418) 3.529 2.335 ( 3.112 0.000 11.388) 11.806 2.494 ( -2.174 0.000 8.660) 8.928 2.537 ( 1.479 0.000 4.154) 4.410 2.675 ( -2.965 0.000 4.476) 5.369 4.005 ( 7.438 0.000 5.150) 9.046 4.029 ( 0.786 0.000 11.476) 11.503 4.073 ( -0.945 0.000 7.969) 8.025 4.161 ( 0.786 0.000 7.713) 7.753 4.180 ( 0.008 0.000 5.182) 5.182 4.234 ( -0.292 0.000 3.745) 3.757 4.380 ( 5.936 0.000 2.975) 6.640 4.659 ( -2.780 0.000 -0.933) 2.932 4.780 ( 0.567 0.000 6.923) 6.946 4.836 ( -1.586 0.000 7.731) 7.892 5.225 ( 2.153 0.000 3.900) 4.454 5.361 ( -1.856 0.000 -1.259) 2.243 ======================= Grid point 262 (87/126) ======================= q-point: (-0.50 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 119 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.298 ( -5.567 0.000 4.985) 7.473 1.298 ( 5.567 0.000 4.985) 7.473 1.503 ( -2.330 0.000 5.334) 5.821 1.503 ( 2.330 0.000 5.334) 5.821 1.595 ( -3.197 0.000 4.031) 5.145 1.595 ( 3.197 0.000 4.031) 5.145 1.811 ( -1.783 0.000 3.971) 4.353 1.811 ( 1.783 0.000 3.971) 4.353 2.423 ( -4.195 0.000 9.547) 10.428 2.423 ( 4.195 0.000 9.547) 10.428 2.595 ( -3.694 0.000 4.348) 5.705 2.595 ( 3.694 0.000 4.348) 5.705 4.050 ( -1.098 0.000 9.795) 9.857 4.050 ( 1.098 0.000 9.795) 9.857 4.161 ( -5.805 0.000 6.324) 8.585 4.161 ( 5.805 0.000 6.324) 8.585 4.176 ( -0.429 0.000 6.312) 6.327 4.176 ( 0.429 0.000 6.312) 6.327 4.547 ( -7.369 0.000 -0.998) 7.436 4.547 ( 7.369 0.000 -0.998) 7.436 4.801 ( -1.386 0.000 6.757) 6.897 4.801 ( 1.386 0.000 6.757) 6.897 5.296 ( -3.781 0.000 1.216) 3.972 5.296 ( 3.781 0.000 1.216) 3.972 ======================= Grid point 265 (88/126) ======================= q-point: ( 0.00 0.08 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.098 ( 0.000 1.697 8.768) 8.930 1.387 ( 0.000 -1.770 3.449) 3.877 1.398 ( 0.000 -3.567 9.165) 9.835 1.519 ( 0.000 -1.203 4.937) 5.082 1.640 ( 0.000 4.778 2.592) 5.436 1.646 ( 0.000 -6.195 6.281) 8.822 1.809 ( 0.000 2.815 -0.465) 2.853 1.881 ( 0.000 2.817 3.906) 4.815 2.352 ( 0.000 3.746 9.886) 10.572 2.506 ( 0.000 -1.453 3.688) 3.964 2.538 ( 0.000 1.575 6.544) 6.731 2.690 ( 0.000 -1.881 2.924) 3.477 3.914 ( 0.000 0.496 4.152) 4.181 3.940 ( 0.000 -7.807 11.572) 13.959 4.061 ( 0.000 -7.673 8.323) 11.320 4.072 ( 0.000 -1.290 5.648) 5.793 4.161 ( 0.000 -1.683 3.874) 4.224 4.208 ( 0.000 -0.485 -1.766) 1.831 4.334 ( 0.000 -0.002 8.067) 8.067 4.673 ( 0.000 -1.481 -0.811) 1.689 4.745 ( 0.000 -2.827 6.273) 6.881 4.815 ( 0.000 -3.932 6.647) 7.723 5.141 ( 0.000 -5.762 3.349) 6.665 5.325 ( 0.000 -5.170 -2.677) 5.822 ======================= Grid point 266 (89/126) ======================= q-point: ( 0.25 0.08 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 264 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.172 ( 5.703 1.164 7.377) 9.397 1.380 ( -1.494 -0.624 3.323) 3.697 1.409 ( 0.991 -4.021 9.366) 10.241 1.478 ( -2.816 -3.928 6.071) 7.760 1.623 ( 0.471 3.012 4.190) 5.182 1.686 ( -0.250 -0.078 2.877) 2.889 1.787 ( 0.239 2.264 3.057) 3.812 1.869 ( -1.130 2.573 3.937) 4.837 2.375 ( 2.295 3.083 8.707) 9.517 2.511 ( -1.598 1.458 6.401) 6.757 2.520 ( 0.776 -1.680 3.455) 3.919 2.658 ( -2.939 -1.783 3.100) 4.629 3.948 ( 1.688 -6.859 10.290) 12.481 4.010 ( 4.360 -2.320 6.931) 8.511 4.042 ( 0.430 -2.143 6.612) 6.964 4.101 ( 2.082 -4.780 6.279) 8.161 4.154 ( -0.478 -2.073 4.357) 4.849 4.237 ( 0.139 -0.136 2.399) 2.407 4.378 ( 5.366 -0.302 2.832) 6.075 4.647 ( -2.889 -1.684 -1.067) 3.510 4.753 ( 0.686 -2.418 5.408) 5.964 4.797 ( -1.248 -3.596 6.303) 7.363 5.164 ( 2.270 -5.702 2.782) 6.739 5.306 ( -1.957 -5.270 -2.097) 6.000 ======================= Grid point 267 (90/126) ======================= q-point: (-0.50 0.08 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.300 ( -5.336 0.146 4.953) 7.282 1.300 ( 5.336 0.146 4.953) 7.282 1.434 ( -1.319 -4.491 7.797) 9.094 1.434 ( 1.319 -4.491 7.797) 9.094 1.648 ( -1.743 3.248 3.638) 5.179 1.648 ( 1.743 3.248 3.638) 5.179 1.830 ( -2.355 1.794 4.226) 5.160 1.830 ( 2.355 1.794 4.226) 5.160 2.446 ( -3.632 1.908 7.081) 8.184 2.446 ( 3.632 1.908 7.081) 8.184 2.577 ( -3.764 -1.846 3.285) 5.326 2.577 ( 3.764 -1.846 3.285) 5.326 3.989 ( -1.956 -6.125 9.737) 11.668 3.989 ( 1.956 -6.125 9.737) 11.668 4.123 ( -1.660 -3.451 5.659) 6.833 4.123 ( 1.660 -3.451 5.659) 6.833 4.184 ( -4.145 0.675 4.791) 6.372 4.184 ( 4.145 0.675 4.791) 6.372 4.534 ( -7.124 -1.515 -0.755) 7.322 4.534 ( 7.124 -1.515 -0.755) 7.322 4.773 ( -1.025 -2.499 5.113) 5.783 4.773 ( 1.025 -2.499 5.113) 5.783 5.238 ( -3.947 -5.568 0.196) 6.828 5.238 ( 3.947 -5.568 0.196) 6.828 ======================= Grid point 270 (91/126) ======================= q-point: ( 0.00 0.17 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 201 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.155 ( 0.000 3.953 6.715) 7.792 1.316 ( 0.000 -3.861 14.774) 15.270 1.359 ( 0.000 -0.883 7.024) 7.079 1.489 ( 0.000 -1.803 3.577) 4.006 1.536 ( 0.000 -4.011 2.329) 4.638 1.758 ( 0.000 6.230 3.526) 7.159 1.837 ( 0.000 -0.363 -0.740) 0.825 1.951 ( 0.000 4.005 3.518) 5.331 2.408 ( 0.000 1.374 4.755) 4.950 2.444 ( 0.000 -5.157 2.217) 5.613 2.577 ( 0.000 1.611 2.606) 3.064 2.625 ( 0.000 -4.672 -0.447) 4.693 3.720 ( 0.000 -13.352 10.680) 17.098 3.866 ( 0.000 -11.215 8.569) 14.114 3.914 ( 0.000 -1.055 2.237) 2.473 4.043 ( 0.000 -1.109 2.919) 3.123 4.117 ( 0.000 -2.641 1.681) 3.130 4.179 ( 0.000 -2.297 -3.036) 3.807 4.325 ( 0.000 -1.151 3.715) 3.889 4.597 ( 0.000 -7.041 -3.109) 7.697 4.665 ( 0.000 -5.118 3.316) 6.098 4.714 ( 0.000 -5.520 3.194) 6.377 5.011 ( 0.000 -6.050 0.879) 6.113 5.185 ( 0.000 -8.284 -4.390) 9.376 ======================= Grid point 271 (92/126) ======================= q-point: ( 0.25 0.17 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 264 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.211 ( 4.013 2.565 6.338) 7.928 1.326 ( 0.273 -3.658 13.692) 14.175 1.364 ( 0.459 -0.603 6.893) 6.934 1.423 ( -3.331 -1.082 2.981) 4.599 1.608 ( 3.971 -2.702 3.638) 6.026 1.746 ( -1.977 3.240 2.290) 4.433 1.831 ( 1.087 2.244 2.797) 3.747 1.937 ( -1.389 4.153 3.894) 5.860 2.422 ( 1.439 0.930 3.478) 3.878 2.450 ( 0.983 -5.278 1.656) 5.618 2.546 ( -2.319 0.912 2.109) 3.265 2.599 ( -2.709 -4.014 0.136) 4.844 3.748 ( 2.366 -12.452 10.318) 16.343 3.857 ( -1.091 -10.727 8.701) 13.855 3.998 ( 3.864 -4.781 2.799) 6.755 4.043 ( 1.363 -0.493 2.101) 2.553 4.114 ( 0.991 -1.513 2.435) 3.033 4.217 ( 1.259 -2.010 -0.911) 2.541 4.359 ( 3.719 -1.818 1.455) 4.388 4.561 ( -3.080 -7.212 -1.681) 8.020 4.694 ( 2.018 -3.484 1.680) 4.362 4.714 ( 0.489 -4.071 2.551) 4.829 5.024 ( 1.452 -7.228 0.218) 7.376 5.164 ( -2.230 -8.449 -4.073) 9.641 ======================= Grid point 272 (93/126) ======================= q-point: (-0.50 0.17 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 199 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.292 ( -3.117 -1.053 7.678) 8.353 1.292 ( 3.117 -1.053 7.678) 8.353 1.379 ( -0.936 -0.307 6.503) 6.577 1.379 ( 0.936 -0.307 6.503) 6.577 1.685 ( -3.133 -0.024 3.500) 4.698 1.685 ( 3.133 -0.024 3.500) 4.698 1.887 ( -3.024 3.909 4.344) 6.580 1.887 ( 3.024 3.909 4.344) 6.580 2.467 ( -1.808 -1.419 1.459) 2.723 2.467 ( 1.808 -1.419 1.459) 2.723 2.524 ( -2.755 -2.601 1.452) 4.057 2.524 ( 2.755 -2.601 1.452) 4.057 3.810 ( -2.928 -11.193 9.341) 14.870 3.810 ( 2.928 -11.193 9.341) 14.870 4.042 ( -1.467 -4.441 2.960) 5.535 4.042 ( 1.467 -4.441 2.960) 5.535 4.191 ( -3.470 -0.243 1.737) 3.888 4.191 ( 3.470 -0.243 1.737) 3.888 4.469 ( -5.178 -5.243 -0.915) 7.426 4.469 ( 5.178 -5.243 -0.915) 7.426 4.724 ( -0.534 -1.884 1.476) 2.452 4.724 ( 0.534 -1.884 1.476) 2.452 5.088 ( -4.092 -8.823 -2.301) 9.994 5.088 ( 4.092 -8.823 -2.301) 9.994 ======================= Grid point 275 (94/126) ======================= q-point: ( 0.00 0.25 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.248 ( 0.000 4.915 4.325) 6.547 1.261 ( 0.000 -0.888 13.849) 13.878 1.367 ( 0.000 1.369 5.139) 5.318 1.449 ( 0.000 -1.971 1.298) 2.360 1.488 ( 0.000 -0.905 -1.152) 1.465 1.795 ( 0.000 -3.482 0.415) 3.506 1.851 ( 0.000 2.103 3.308) 3.920 2.046 ( 0.000 5.529 -2.313) 5.993 2.291 ( 0.000 -9.912 1.807) 10.076 2.400 ( 0.000 -2.213 -0.505) 2.270 2.502 ( 0.000 -7.364 -4.089) 8.423 2.577 ( 0.000 -1.913 -1.255) 2.288 3.443 ( 0.000 -13.050 8.265) 15.447 3.634 ( 0.000 -11.037 7.285) 13.224 3.861 ( 0.000 -3.784 -0.619) 3.834 4.030 ( 0.000 -1.631 -1.985) 2.569 4.062 ( 0.000 -1.714 0.820) 1.900 4.122 ( 0.000 -3.220 -4.552) 5.576 4.277 ( 0.000 -3.875 -2.456) 4.588 4.399 ( 0.000 -11.417 -6.840) 13.309 4.542 ( 0.000 -7.056 -0.682) 7.089 4.606 ( 0.000 -5.244 -0.518) 5.269 4.921 ( 0.000 -3.075 -0.876) 3.197 5.016 ( 0.000 -7.882 -5.164) 9.423 ======================= Grid point 276 (95/126) ======================= q-point: ( 0.25 0.25 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 264 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.256 ( 1.220 1.199 8.388) 8.561 1.301 ( 1.165 2.173 7.822) 8.202 1.376 ( 1.108 1.481 4.821) 5.164 1.419 ( -1.338 0.413 1.353) 1.947 1.551 ( 4.302 -2.698 0.882) 5.154 1.743 ( -3.711 -2.696 1.744) 4.907 1.887 ( 2.875 1.968 3.113) 4.672 2.036 ( -1.403 5.587 -0.194) 5.763 2.297 ( 1.200 -9.608 -0.471) 9.695 2.408 ( 0.457 -2.756 -1.423) 3.136 2.473 ( -2.152 -6.785 -3.750) 8.046 2.548 ( -2.538 -2.369 -1.546) 3.800 3.486 ( 3.503 -12.456 8.020) 15.223 3.630 ( -1.066 -10.888 7.006) 12.991 3.893 ( 2.035 -5.342 0.078) 5.717 4.005 ( -2.113 -3.190 -1.625) 4.157 4.102 ( 3.528 -0.371 -0.318) 3.561 4.157 ( 1.846 -3.674 -4.034) 5.760 4.296 ( 1.598 -4.576 -2.616) 5.508 4.379 ( -1.745 -10.022 -5.305) 11.472 4.596 ( 5.205 -6.565 -1.528) 8.517 4.641 ( 3.085 -3.154 -0.485) 4.439 4.908 ( -1.145 -4.002 -1.593) 4.457 4.991 ( -2.695 -8.129 -5.278) 10.060 ======================= Grid point 277 (96/126) ======================= q-point: (-0.50 0.25 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.289 ( -1.518 1.286 7.202) 7.472 1.289 ( 1.518 1.286 7.202) 7.472 1.400 ( -0.706 1.667 3.158) 3.640 1.400 ( 0.706 1.667 3.158) 3.640 1.652 ( -4.562 -2.894 2.474) 5.942 1.652 ( 4.562 -2.894 2.474) 5.942 1.971 ( -4.192 3.765 2.705) 6.250 1.971 ( 4.192 3.765 2.705) 6.250 2.361 ( -4.077 -7.615 -3.451) 9.302 2.361 ( 4.077 -7.615 -3.451) 9.302 2.483 ( -2.826 -2.903 -1.787) 4.428 2.483 ( 2.826 -2.903 -1.787) 4.428 3.573 ( -3.864 -11.354 7.215) 13.996 3.573 ( 3.864 -11.354 7.215) 13.996 3.947 ( -2.868 -4.851 0.023) 5.635 3.947 ( 2.868 -4.851 0.023) 5.635 4.165 ( -1.418 -2.627 -2.652) 3.993 4.165 ( 1.418 -2.627 -2.652) 3.993 4.336 ( -1.956 -7.462 -3.635) 8.527 4.336 ( 1.956 -7.462 -3.635) 8.527 4.696 ( -0.634 -1.285 -0.356) 1.476 4.696 ( 0.634 -1.285 -0.356) 1.476 4.909 ( -2.952 -8.296 -4.590) 9.930 4.909 ( 2.952 -8.296 -4.590) 9.930 ======================= Grid point 280 (97/126) ======================= q-point: ( 0.00 0.33 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 201 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.289 ( 0.000 3.407 4.202) 5.409 1.318 ( 0.000 0.751 1.781) 1.933 1.381 ( 0.000 -0.621 -0.154) 0.640 1.438 ( 0.000 2.095 -0.314) 2.118 1.495 ( 0.000 1.239 -1.795) 2.181 1.719 ( 0.000 -3.502 -0.059) 3.503 1.832 ( 0.000 -3.915 -1.161) 4.083 2.048 ( 0.000 -12.073 -3.759) 12.645 2.163 ( 0.000 3.819 -4.750) 6.094 2.326 ( 0.000 -4.679 -3.632) 5.924 2.350 ( 0.000 -7.055 -7.399) 10.223 2.498 ( 0.000 -5.720 -5.604) 8.007 3.249 ( 0.000 -4.906 2.112) 5.341 3.463 ( 0.000 -5.156 3.115) 6.024 3.785 ( 0.000 -3.497 -3.997) 5.311 3.954 ( 0.000 -4.980 -5.117) 7.140 4.030 ( 0.000 -4.380 -4.519) 6.293 4.060 ( 0.000 -2.828 -5.098) 5.830 4.181 ( 0.000 -9.542 -9.672) 13.587 4.182 ( 0.000 -4.310 -5.694) 7.141 4.390 ( 0.000 -7.404 -3.353) 8.128 4.505 ( 0.000 -4.799 -2.801) 5.556 4.873 ( 0.000 -1.980 -1.560) 2.521 4.889 ( 0.000 -4.570 -3.642) 5.844 ======================= Grid point 281 (98/126) ======================= q-point: ( 0.25 0.33 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 264 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.299 ( 1.281 3.376 1.984) 4.121 1.348 ( 0.381 0.999 2.077) 2.337 1.385 ( 1.911 -1.253 1.434) 2.698 1.456 ( 0.558 3.532 0.976) 3.707 1.516 ( 2.082 -0.303 -1.885) 2.825 1.676 ( -3.441 -3.281 -0.061) 4.755 1.877 ( 4.115 -3.111 -0.929) 5.241 2.073 ( 0.567 -11.086 1.918) 11.265 2.145 ( -0.292 3.626 -9.873) 10.522 2.308 ( -3.000 -6.372 -6.937) 9.886 2.341 ( 1.071 -5.785 -5.556) 8.092 2.467 ( -2.723 -5.424 -5.686) 8.316 3.298 ( 4.038 -5.017 2.176) 6.798 3.462 ( -0.939 -4.923 2.584) 5.638 3.797 ( 1.353 -3.967 -3.348) 5.364 3.926 ( -2.568 -4.658 -4.729) 7.117 4.053 ( 1.708 -5.165 -5.644) 7.839 4.084 ( 1.053 -4.063 -5.835) 7.188 4.179 ( -0.082 -7.276 -7.319) 10.321 4.190 ( -0.373 -7.661 -6.736) 10.208 4.461 ( 8.035 -5.501 -2.632) 10.087 4.580 ( 6.062 -3.154 -2.551) 7.294 4.848 ( -2.663 -2.768 -2.367) 4.512 4.861 ( -2.953 -4.072 -3.494) 6.125 ======================= Grid point 282 (99/126) ======================= q-point: (-0.50 0.33 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 199 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.332 ( -1.326 2.179 1.230) 2.832 1.332 ( 1.326 2.179 1.230) 2.832 1.438 ( -2.034 2.045 2.096) 3.565 1.438 ( 2.034 2.045 2.096) 3.565 1.588 ( -4.175 -2.743 -0.706) 5.045 1.588 ( 4.175 -2.743 -0.706) 5.045 1.996 ( -5.859 -2.640 1.104) 6.520 1.996 ( 5.859 -2.640 1.104) 6.520 2.214 ( -4.867 -5.330 -9.160) 11.662 2.214 ( 4.867 -5.330 -9.160) 11.662 2.395 ( -3.391 -5.457 -5.779) 8.642 2.395 ( 3.391 -5.457 -5.779) 8.642 3.399 ( -4.474 -4.889 2.095) 6.951 3.399 ( 4.474 -4.889 2.095) 6.951 3.854 ( -3.524 -4.307 -3.366) 6.504 3.854 ( 3.524 -4.307 -3.366) 6.504 4.085 ( -0.898 -5.083 -6.432) 8.247 4.085 ( 0.898 -5.083 -6.432) 8.247 4.176 ( -0.197 -8.486 -6.768) 10.856 4.176 ( 0.197 -8.486 -6.768) 10.856 4.666 ( -5.326 -1.516 -0.637) 5.574 4.666 ( 5.326 -1.516 -0.637) 5.574 4.776 ( -2.047 -4.725 -4.680) 6.958 4.776 ( 2.047 -4.725 -4.680) 6.958 ======================= Grid point 285 (100/126) ======================= q-point: ( 0.00 0.42 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.298 ( 0.000 -1.330 -1.700) 2.158 1.337 ( 0.000 -2.497 -2.929) 3.849 1.381 ( 0.000 4.485 -4.300) 6.214 1.503 ( 0.000 2.434 -0.082) 2.435 1.528 ( 0.000 2.396 -1.819) 3.008 1.671 ( 0.000 -1.232 -3.483) 3.695 1.716 ( 0.000 -6.358 -7.489) 9.824 1.805 ( 0.000 -10.920 -0.983) 10.964 2.202 ( 0.000 -1.019 -15.830) 15.863 2.241 ( 0.000 -3.337 -6.764) 7.542 2.261 ( 0.000 -0.659 -7.733) 7.761 2.368 ( 0.000 -6.385 -10.203) 12.036 3.277 ( 0.000 7.519 -6.479) 9.925 3.447 ( 0.000 3.509 -3.212) 4.757 3.712 ( 0.000 -4.985 -8.877) 10.182 3.803 ( 0.000 -11.855 -12.502) 17.229 3.899 ( 0.000 -4.233 -4.985) 6.540 3.989 ( 0.000 -5.147 -7.061) 8.738 4.051 ( 0.000 -2.317 -6.610) 7.004 4.111 ( 0.000 -3.799 -4.095) 5.585 4.299 ( 0.000 -0.703 -2.613) 2.706 4.412 ( 0.000 -4.351 -3.541) 5.609 4.830 ( 0.000 -1.505 -2.216) 2.679 4.838 ( 0.000 -1.401 -1.750) 2.241 ======================= Grid point 286 (101/126) ======================= q-point: ( 0.25 0.42 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 264 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.330 ( 1.521 -1.508 -1.859) 2.836 1.341 ( 2.372 -2.407 -1.866) 3.860 1.379 ( -0.382 3.479 -3.353) 4.847 1.507 ( -0.718 0.207 -0.165) 0.766 1.547 ( 1.333 2.706 -1.738) 3.482 1.644 ( -1.431 1.411 -5.308) 5.676 1.776 ( 4.475 -6.231 -5.606) 9.502 1.854 ( 3.271 -9.494 -0.459) 10.052 2.183 ( -1.746 -1.117 -15.007) 15.150 2.220 ( -2.549 -0.721 -9.215) 9.588 2.241 ( 0.227 -3.802 -8.201) 9.043 2.349 ( -2.007 -5.762 -10.076) 11.779 3.315 ( 3.275 6.597 -5.943) 9.464 3.452 ( -0.401 3.909 -3.768) 5.445 3.725 ( 0.965 -4.621 -8.940) 10.110 3.796 ( -0.879 -9.575 -10.680) 14.371 3.913 ( 1.585 -5.706 -6.085) 8.491 3.989 ( 0.328 -5.359 -7.202) 8.983 4.050 ( -1.254 -3.840 -6.433) 7.596 4.068 ( -3.099 -4.865 -4.571) 7.359 4.410 ( 9.974 0.250 -2.156) 10.207 4.512 ( 8.043 -3.480 -3.356) 9.384 4.799 ( -3.366 -1.269 -2.069) 4.150 4.816 ( -2.610 -1.563 -1.923) 3.599 ======================= Grid point 287 (102/126) ======================= q-point: (-0.50 0.42 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.357 ( -1.405 0.586 -2.786) 3.175 1.357 ( 1.405 0.586 -2.786) 3.175 1.438 ( -4.754 -2.598 0.785) 5.474 1.438 ( 4.754 -2.598 0.785) 5.474 1.599 ( -2.789 4.328 -4.670) 6.951 1.599 ( 2.789 4.328 -4.670) 6.951 1.872 ( -2.742 -7.908 -1.927) 8.589 1.872 ( 2.742 -7.908 -1.927) 8.589 2.165 ( -1.291 -0.320 -12.488) 12.559 2.165 ( 1.291 -0.320 -12.488) 12.559 2.285 ( -3.221 -5.121 -10.070) 11.747 2.285 ( 3.221 -5.121 -10.070) 11.747 3.401 ( -3.931 5.114 -4.977) 8.147 3.401 ( 3.931 5.114 -4.977) 8.147 3.760 ( -2.097 -6.348 -9.152) 11.334 3.760 ( 2.097 -6.348 -9.152) 11.334 3.970 ( -3.395 -5.215 -5.933) 8.598 3.970 ( 3.395 -5.215 -5.933) 8.598 4.022 ( -1.653 -5.802 -6.774) 9.071 4.022 ( 1.653 -5.802 -6.774) 9.071 4.648 ( -8.470 0.000 -1.130) 8.545 4.648 ( 8.470 0.000 -1.130) 8.545 4.707 ( -6.273 -2.597 -3.228) 7.518 4.707 ( 6.273 -2.597 -3.228) 7.518 ======================= Grid point 290 (103/126) ======================= q-point: ( 0.00 -0.50 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.293 ( 0.000 -1.098 -3.141) 3.328 1.293 ( 0.000 1.098 -3.141) 3.328 1.477 ( 0.000 -4.437 -5.571) 7.122 1.477 ( 0.000 4.437 -5.571) 7.122 1.610 ( 0.000 -5.667 -1.920) 5.984 1.610 ( 0.000 5.667 -1.920) 5.984 1.667 ( 0.000 -1.313 -5.100) 5.267 1.667 ( 0.000 1.313 -5.100) 5.267 2.193 ( 0.000 -1.215 -12.834) 12.892 2.193 ( 0.000 1.215 -12.834) 12.892 2.280 ( 0.000 -2.189 -11.690) 11.893 2.280 ( 0.000 2.189 -11.690) 11.893 3.509 ( 0.000 -13.927 -12.749) 18.881 3.509 ( 0.000 13.927 -12.749) 18.881 3.580 ( 0.000 -8.740 -8.392) 12.117 3.580 ( 0.000 8.740 -8.392) 12.117 3.897 ( 0.000 -3.080 -6.441) 7.140 3.897 ( 0.000 3.080 -6.441) 7.140 4.050 ( 0.000 -1.684 -3.548) 3.928 4.050 ( 0.000 1.684 -3.548) 3.928 4.334 ( 0.000 -3.281 -3.190) 4.576 4.334 ( 0.000 3.281 -3.190) 4.576 4.820 ( 0.000 -0.328 -1.820) 1.850 4.820 ( 0.000 0.328 -1.820) 1.850 ======================= Grid point 292 (104/126) ======================= q-point: ( 0.25 -0.50 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.310 ( 2.074 -0.218 -2.896) 3.569 1.310 ( 2.074 0.218 -2.896) 3.569 1.454 ( -2.394 -3.914 -3.802) 5.959 1.454 ( -2.394 3.914 -3.802) 5.959 1.641 ( 3.230 -6.470 -4.258) 8.392 1.641 ( 3.230 6.470 -4.258) 8.392 1.717 ( 2.621 -4.787 -3.702) 6.595 1.717 ( 2.621 4.787 -3.702) 6.595 2.176 ( -0.707 -1.598 -13.138) 13.253 2.176 ( -0.707 1.598 -13.138) 13.253 2.257 ( -2.170 -3.132 -12.125) 12.709 2.257 ( -2.170 3.132 -12.125) 12.709 3.521 ( 1.603 -11.341 -11.652) 16.339 3.521 ( 1.603 11.341 -11.652) 16.339 3.602 ( 0.497 -7.548 -9.301) 11.989 3.602 ( 0.497 7.548 -9.301) 11.989 3.897 ( 0.633 -3.025 -6.148) 6.881 3.897 ( 0.633 3.025 -6.148) 6.881 4.016 ( -2.913 -0.304 -4.005) 4.961 4.016 ( -2.913 0.304 -4.005) 4.961 4.446 ( 9.325 -2.834 -2.856) 10.156 4.446 ( 9.325 2.834 -2.856) 10.156 4.794 ( -2.960 -0.569 -1.715) 3.468 4.794 ( -2.960 0.569 -1.715) 3.468 ======================= Grid point 294 (105/126) ======================= q-point: (-0.50 -0.50 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.381 ( -3.822 -2.234 -2.751) 5.212 1.381 ( 2.634 -1.753 -2.751) 4.192 1.381 ( -2.634 1.753 -2.751) 4.192 1.381 ( 3.822 2.234 -2.751) 5.212 1.719 ( -2.668 -7.056 -3.985) 8.531 1.719 ( 2.666 -7.056 -3.985) 8.531 1.719 ( -2.666 7.056 -3.985) 8.531 1.719 ( 2.668 7.056 -3.985) 8.531 2.197 ( -2.587 -3.370 -13.029) 13.705 2.197 ( 2.565 -3.366 -13.029) 13.700 2.197 ( -2.565 3.366 -13.029) 13.700 2.197 ( 2.587 3.370 -13.029) 13.705 3.573 ( -2.297 -10.657 -10.432) 15.089 3.573 ( 2.130 -10.648 -10.432) 15.058 3.573 ( -2.130 10.648 -10.432) 15.058 3.573 ( 2.297 10.657 -10.432) 15.089 3.942 ( -3.270 -2.021 -5.203) 6.469 3.942 ( 2.428 -1.699 -5.203) 5.988 3.942 ( -2.428 1.699 -5.203) 5.988 3.942 ( 3.270 2.021 -5.203) 6.469 4.665 ( -8.826 -1.464 -1.993) 9.166 4.665 ( -8.690 1.246 -1.993) 9.003 4.665 ( 8.690 -1.246 -1.993) 9.003 4.665 ( 8.826 1.464 -1.993) 9.166 ======================= Grid point 325 (106/126) ======================= q-point: ( 0.00 0.00 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.255 ( 0.000 0.000 6.918) 6.918 1.367 ( 0.000 0.000 -3.665) 3.665 1.556 ( 0.000 0.000 3.477) 3.477 1.597 ( 0.000 0.000 -0.637) 0.637 1.644 ( 0.000 0.000 4.608) 4.608 1.719 ( 0.000 0.000 -2.550) 2.550 1.851 ( 0.000 0.000 3.589) 3.589 1.887 ( 0.000 0.000 0.126) 0.126 2.499 ( 0.000 0.000 6.031) 6.031 2.563 ( 0.000 0.000 -0.329) 0.329 2.669 ( 0.000 0.000 5.453) 5.453 2.740 ( 0.000 0.000 -1.109) 1.109 4.024 ( 0.000 0.000 5.895) 5.895 4.135 ( 0.000 0.000 -4.382) 4.382 4.189 ( 0.000 0.000 4.020) 4.020 4.195 ( 0.000 0.000 3.053) 3.053 4.259 ( 0.000 0.000 2.446) 2.446 4.264 ( 0.000 0.000 2.302) 2.302 4.523 ( 0.000 0.000 7.838) 7.838 4.645 ( 0.000 0.000 -3.749) 3.749 4.907 ( 0.000 0.000 4.967) 4.967 4.956 ( 0.000 0.000 1.008) 1.008 5.273 ( 0.000 0.000 2.730) 2.730 5.330 ( 0.000 0.000 -2.666) 2.666 ======================= Grid point 326 (107/126) ======================= q-point: ( 0.25 0.00 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.304 ( 3.479 0.000 5.469) 6.482 1.385 ( 0.708 0.000 -2.136) 2.251 1.561 ( 0.471 0.000 2.986) 3.023 1.590 ( -0.582 0.000 0.107) 0.592 1.641 ( 0.018 0.000 3.764) 3.764 1.694 ( -1.941 0.000 -1.122) 2.242 1.857 ( 0.492 0.000 2.903) 2.944 1.883 ( -0.420 0.000 0.477) 0.636 2.513 ( 1.660 0.000 5.574) 5.816 2.574 ( 1.399 0.000 -0.441) 1.467 2.644 ( -2.196 0.000 5.352) 5.785 2.711 ( -2.619 0.000 -0.888) 2.766 4.124 ( 7.757 0.000 5.748) 9.655 4.188 ( -0.071 0.000 3.791) 3.791 4.192 ( -0.211 0.000 3.137) 3.144 4.225 ( 6.526 0.000 -3.432) 7.373 4.265 ( 0.468 0.000 2.492) 2.535 4.269 ( 0.329 0.000 2.363) 2.386 4.499 ( -1.844 0.000 6.550) 6.804 4.610 ( -3.253 0.000 -3.815) 5.013 4.899 ( -0.450 0.000 4.162) 4.186 4.933 ( -1.704 0.000 1.374) 2.189 5.286 ( 1.059 0.000 2.273) 2.507 5.329 ( -0.303 0.000 -1.863) 1.887 ======================= Grid point 327 (108/126) ======================= q-point: (-0.50 0.00 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 119 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.369 ( -2.101 0.000 1.750) 2.735 1.369 ( 2.101 0.000 1.750) 2.735 1.575 ( -0.745 0.000 1.670) 1.829 1.575 ( 0.745 0.000 1.670) 1.829 1.655 ( -1.291 0.000 1.518) 1.993 1.655 ( 1.291 0.000 1.518) 1.993 1.870 ( -0.649 0.000 1.526) 1.659 1.870 ( 0.649 0.000 1.526) 1.659 2.572 ( -3.213 0.000 4.500) 5.529 2.572 ( 3.213 0.000 4.500) 5.529 2.639 ( -3.386 0.000 0.118) 3.388 2.639 ( 3.386 0.000 0.118) 3.388 4.188 ( -0.113 0.000 3.408) 3.410 4.188 ( 0.113 0.000 3.408) 3.410 4.273 ( -0.097 0.000 2.464) 2.466 4.273 ( 0.097 0.000 2.464) 2.466 4.279 ( -4.096 0.000 3.901) 5.656 4.279 ( 4.096 0.000 3.901) 5.656 4.513 ( -4.424 0.000 -1.640) 4.718 4.513 ( 4.424 0.000 -1.640) 4.718 4.901 ( -0.855 0.000 2.582) 2.720 4.901 ( 0.855 0.000 2.582) 2.720 5.312 ( -1.170 0.000 0.331) 1.216 5.312 ( 1.170 0.000 0.331) 1.216 ======================= Grid point 330 (109/126) ======================= q-point: ( 0.00 0.08 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.262 ( 0.000 0.763 6.753) 6.796 1.372 ( 0.000 0.488 -3.474) 3.508 1.549 ( 0.000 -0.808 4.847) 4.914 1.593 ( 0.000 -1.286 1.068) 1.672 1.684 ( 0.000 4.415 2.203) 4.934 1.728 ( 0.000 0.427 -0.672) 0.796 1.838 ( 0.000 -1.000 4.380) 4.493 1.909 ( 0.000 1.750 -1.290) 2.174 2.501 ( 0.000 -0.103 4.429) 4.431 2.545 ( 0.000 -1.762 -0.015) 1.762 2.651 ( 0.000 -1.687 4.163) 4.492 2.707 ( 0.000 -3.334 -1.053) 3.496 4.012 ( 0.000 -1.356 4.851) 5.037 4.082 ( 0.000 -5.710 0.300) 5.718 4.159 ( 0.000 -2.725 1.663) 3.192 4.162 ( 0.000 -3.088 2.281) 3.839 4.204 ( 0.000 -5.482 2.179) 5.899 4.218 ( 0.000 -3.851 1.227) 4.042 4.499 ( 0.000 -2.578 7.249) 7.694 4.621 ( 0.000 -2.706 -4.196) 4.993 4.856 ( 0.000 -4.922 4.008) 6.347 4.895 ( 0.000 -5.775 0.752) 5.824 5.200 ( 0.000 -6.794 2.748) 7.329 5.263 ( 0.000 -6.391 -3.164) 7.131 ======================= Grid point 331 (110/126) ======================= q-point: ( 0.25 0.08 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 264 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.307 ( 3.221 0.475 5.336) 6.251 1.387 ( 0.529 0.298 -2.069) 2.156 1.546 ( -0.215 -1.322 3.971) 4.191 1.571 ( -1.545 -1.937 1.899) 3.121 1.690 ( 0.627 4.444 2.252) 5.021 1.719 ( -0.660 2.003 -0.148) 2.114 1.857 ( 1.527 -0.051 3.630) 3.939 1.906 ( -0.341 1.962 -0.485) 2.050 2.507 ( 1.083 -0.720 4.073) 4.276 2.551 ( 0.970 -2.275 -0.212) 2.482 2.625 ( -2.236 -1.853 4.091) 5.017 2.678 ( -2.561 -3.232 -0.941) 4.229 4.095 ( 4.701 -4.073 4.907) 7.923 4.129 ( 2.794 -4.764 2.932) 6.253 4.157 ( 0.632 -2.874 3.669) 4.703 4.201 ( 2.587 -4.754 2.044) 5.786 4.218 ( 0.722 -3.931 0.915) 4.101 4.227 ( 2.690 -2.490 -1.166) 3.846 4.483 ( -1.137 -1.824 5.948) 6.324 4.592 ( -2.819 -2.186 -4.066) 5.409 4.848 ( -0.438 -4.795 3.288) 5.830 4.875 ( -1.468 -5.451 1.075) 5.747 5.212 ( 1.016 -6.941 2.134) 7.332 5.259 ( -0.487 -6.629 -2.356) 7.052 ======================= Grid point 332 (111/126) ======================= q-point: (-0.50 0.08 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.368 ( -2.086 0.008 1.675) 2.675 1.368 ( 2.086 0.008 1.675) 2.675 1.547 ( -0.497 -2.020 2.706) 3.413 1.547 ( 0.497 -2.020 2.706) 3.413 1.706 ( -0.657 3.976 1.628) 4.346 1.706 ( 0.657 3.976 1.628) 4.346 1.890 ( -1.210 1.590 1.415) 2.448 1.890 ( 1.210 1.590 1.415) 2.448 2.554 ( -2.681 -1.817 3.211) 4.561 2.554 ( 2.681 -1.817 3.211) 4.561 2.610 ( -2.984 -2.876 0.086) 4.146 2.610 ( 2.984 -2.876 0.086) 4.146 4.133 ( -0.715 -5.396 3.746) 6.608 4.133 ( 0.715 -5.396 3.746) 6.608 4.216 ( -0.409 -5.039 2.514) 5.646 4.216 ( 0.409 -5.039 2.514) 5.646 4.267 ( -3.088 -1.671 2.584) 4.359 4.267 ( 3.088 -1.671 2.584) 4.359 4.505 ( -4.022 -1.070 -1.387) 4.387 4.505 ( 4.022 -1.070 -1.387) 4.387 4.849 ( -0.662 -4.828 1.963) 5.254 4.849 ( 0.662 -4.828 1.963) 5.254 5.239 ( -1.282 -7.024 -0.048) 7.140 5.239 ( 1.282 -7.024 -0.048) 7.140 ======================= Grid point 335 (112/126) ======================= q-point: ( 0.00 0.17 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 201 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.289 ( 0.000 1.969 5.897) 6.217 1.388 ( 0.000 1.093 -2.953) 3.149 1.518 ( 0.000 -2.357 4.694) 5.252 1.546 ( 0.000 -3.233 1.388) 3.518 1.701 ( 0.000 -3.550 10.109) 10.714 1.794 ( 0.000 5.733 -0.195) 5.736 1.833 ( 0.000 0.497 1.263) 1.357 1.932 ( 0.000 -0.219 -5.110) 5.115 2.477 ( 0.000 -2.684 2.148) 3.438 2.490 ( 0.000 -3.780 1.379) 4.023 2.605 ( 0.000 -6.920 -0.702) 6.956 2.605 ( 0.000 -2.956 0.123) 2.958 3.907 ( 0.000 -11.269 6.251) 12.887 3.955 ( 0.000 -4.828 1.054) 4.941 4.029 ( 0.000 -9.730 6.330) 11.608 4.087 ( 0.000 -4.275 0.763) 4.343 4.118 ( 0.000 -3.150 -2.389) 3.953 4.119 ( 0.000 -5.159 -1.636) 5.413 4.406 ( 0.000 -7.142 4.376) 8.376 4.508 ( 0.000 -9.259 -5.022) 10.533 4.723 ( 0.000 -7.891 2.159) 8.181 4.747 ( 0.000 -8.185 0.077) 8.185 5.039 ( 0.000 -7.997 1.996) 8.242 5.098 ( 0.000 -9.079 -3.675) 9.795 ======================= Grid point 336 (113/126) ======================= q-point: ( 0.25 0.17 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 264 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.327 ( 2.522 1.505 4.685) 5.530 1.398 ( 0.061 0.804 -1.823) 1.993 1.509 ( -0.623 -2.398 3.668) 4.426 1.518 ( -1.542 -3.210 3.155) 4.757 1.735 ( 2.363 -1.186 7.396) 7.854 1.790 ( -0.181 4.244 1.805) 4.616 1.865 ( 2.587 1.404 0.921) 3.084 1.936 ( 0.133 0.328 -3.793) 3.809 2.468 ( -0.129 -3.819 1.797) 4.223 2.486 ( 0.125 -3.876 0.773) 3.955 2.565 ( -2.637 -5.170 0.452) 5.821 2.586 ( -2.283 -4.916 -1.077) 5.526 3.935 ( 2.039 -10.822 6.918) 13.005 4.001 ( 0.225 -8.521 2.550) 8.897 4.048 ( 2.810 -8.758 2.940) 9.656 4.089 ( 0.380 -5.677 1.298) 5.836 4.135 ( 2.522 -2.942 0.116) 3.877 4.172 ( 3.776 -3.582 -2.841) 5.930 4.409 ( 0.473 -6.119 3.342) 6.989 4.493 ( -1.537 -8.379 -4.250) 9.520 4.729 ( 0.660 -6.449 1.408) 6.634 4.743 ( -0.081 -6.740 0.227) 6.744 5.038 ( 0.046 -9.158 1.385) 9.262 5.086 ( -1.221 -9.732 -3.138) 10.298 ======================= Grid point 337 (114/126) ======================= q-point: (-0.50 0.17 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 199 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.374 ( -1.806 0.572 1.571) 2.461 1.374 ( 1.806 0.572 1.571) 2.461 1.502 ( -0.141 -2.467 3.195) 4.039 1.502 ( 0.141 -2.467 3.195) 4.039 1.779 ( -1.253 2.313 4.716) 5.400 1.779 ( 1.253 2.313 4.716) 5.400 1.920 ( -1.852 1.292 -1.007) 2.472 1.920 ( 1.852 1.292 -1.007) 2.472 2.491 ( -1.619 -5.033 1.322) 5.450 2.491 ( 1.619 -5.033 1.322) 5.450 2.529 ( -1.744 -4.750 -0.859) 5.133 2.529 ( 1.744 -4.750 -0.859) 5.133 3.977 ( -1.651 -9.928 5.617) 11.526 3.977 ( 1.651 -9.928 5.617) 11.526 4.085 ( -0.743 -7.668 0.596) 7.727 4.085 ( 0.743 -7.668 0.596) 7.727 4.209 ( -1.685 -4.124 0.154) 4.457 4.209 ( 1.685 -4.124 0.154) 4.457 4.443 ( -2.610 -5.964 -1.047) 6.594 4.443 ( 2.610 -5.964 -1.047) 6.594 4.744 ( -0.278 -4.401 0.462) 4.434 4.744 ( 0.278 -4.401 0.462) 4.434 5.052 ( -1.400 -10.817 -0.972) 10.951 5.052 ( 1.400 -10.817 -0.972) 10.951 ======================= Grid point 340 (115/126) ======================= q-point: ( 0.00 0.25 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.338 ( 0.000 2.746 4.220) 5.035 1.413 ( 0.000 1.328 -2.119) 2.501 1.455 ( 0.000 -3.826 2.158) 4.393 1.470 ( 0.000 -4.108 0.476) 4.136 1.601 ( 0.000 -5.869 14.329) 15.485 1.831 ( 0.000 -1.373 2.772) 3.093 1.872 ( 0.000 -3.941 -4.314) 5.843 1.890 ( 0.000 1.145 -8.203) 8.282 2.389 ( 0.000 -5.859 0.042) 5.859 2.393 ( 0.000 -5.947 4.532) 7.477 2.430 ( 0.000 -10.217 -0.923) 10.259 2.521 ( 0.000 -5.823 -4.242) 7.205 3.652 ( 0.000 -13.491 10.474) 17.079 3.813 ( 0.000 -11.270 8.733) 14.258 3.821 ( 0.000 -7.984 -4.556) 9.192 3.962 ( 0.000 -7.478 -5.239) 9.130 4.054 ( 0.000 -3.061 -1.467) 3.394 4.056 ( 0.000 -2.236 -0.594) 2.314 4.212 ( 0.000 -11.384 -1.888) 11.539 4.260 ( 0.000 -14.045 -5.626) 15.130 4.551 ( 0.000 -8.950 1.403) 9.060 4.584 ( 0.000 -7.787 -1.484) 7.927 4.913 ( 0.000 -4.388 0.222) 4.393 4.937 ( 0.000 -6.313 -2.307) 6.721 ======================= Grid point 341 (116/126) ======================= q-point: ( 0.25 0.25 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 264 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.364 ( 1.593 1.816 3.787) 4.492 1.418 ( -0.622 1.043 -0.782) 1.444 1.448 ( -0.547 -3.435 2.085) 4.055 1.452 ( -0.224 -3.005 1.385) 3.316 1.665 ( 4.774 -5.297 11.139) 13.226 1.818 ( -1.117 -1.842 5.013) 5.456 1.898 ( 2.317 -2.739 -4.861) 6.042 1.917 ( 1.963 1.374 -7.341) 7.722 2.355 ( -1.890 -6.898 2.694) 7.643 2.390 ( -0.501 -6.259 1.242) 6.401 2.401 ( -2.036 -9.827 -1.559) 10.156 2.489 ( -2.728 -5.962 -4.170) 7.770 3.688 ( 2.759 -13.126 10.172) 16.834 3.798 ( -1.401 -11.043 7.212) 13.264 3.865 ( 2.849 -9.342 -3.307) 10.311 3.949 ( -1.072 -7.782 -4.485) 9.045 4.076 ( 1.490 -4.010 -0.862) 4.364 4.088 ( 1.955 -4.290 -2.158) 5.185 4.235 ( 1.814 -10.343 -1.805) 10.654 4.269 ( 0.561 -12.523 -4.468) 13.308 4.592 ( 4.276 -7.282 1.035) 8.508 4.621 ( 3.512 -5.533 -1.365) 6.694 4.890 ( -2.319 -5.150 -0.114) 5.649 4.910 ( -2.725 -6.910 -2.296) 7.774 ======================= Grid point 342 (117/126) ======================= q-point: (-0.50 0.25 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.391 ( -1.116 0.919 2.354) 2.763 1.391 ( 1.116 0.919 2.354) 2.763 1.449 ( -0.105 -2.543 1.011) 2.739 1.449 ( 0.105 -2.543 1.011) 2.739 1.767 ( -3.779 -3.632 8.312) 9.827 1.767 ( 3.779 -3.632 8.312) 9.827 1.942 ( -0.561 0.577 -5.985) 6.039 1.942 ( 0.561 0.577 -5.985) 6.039 2.344 ( -1.419 -9.149 2.313) 9.543 2.344 ( 1.419 -9.149 2.313) 9.543 2.422 ( -2.688 -6.294 -3.742) 7.800 2.422 ( 2.688 -6.294 -3.742) 7.800 3.751 ( -2.710 -11.983 8.575) 14.982 3.751 ( 2.710 -11.983 8.575) 14.982 3.917 ( -1.844 -8.884 -3.620) 9.768 3.917 ( 1.844 -8.884 -3.620) 9.768 4.103 ( -0.576 -6.245 -2.297) 6.679 4.103 ( 0.576 -6.245 -2.297) 6.679 4.268 ( -0.816 -10.442 -2.182) 10.699 4.268 ( 0.816 -10.442 -2.182) 10.699 4.691 ( -0.808 -1.367 -0.046) 1.589 4.691 ( 0.808 -1.367 -0.046) 1.589 4.841 ( -0.748 -9.214 -1.703) 9.400 4.841 ( 0.748 -9.214 -1.703) 9.400 ======================= Grid point 345 (118/126) ======================= q-point: ( 0.00 0.33 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 201 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.351 ( 0.000 -3.322 1.286) 3.563 1.369 ( 0.000 -4.403 -0.245) 4.410 1.432 ( 0.000 -0.891 3.382) 3.498 1.436 ( 0.000 2.625 0.170) 2.630 1.491 ( 0.000 -3.262 5.882) 6.726 1.711 ( 0.000 -10.005 -10.498) 14.502 1.768 ( 0.000 -4.671 4.643) 6.586 1.894 ( 0.000 -2.267 -7.031) 7.387 2.191 ( 0.000 -12.448 3.252) 12.866 2.252 ( 0.000 -7.528 -3.124) 8.150 2.273 ( 0.000 -6.283 0.947) 6.354 2.368 ( 0.000 -8.998 -6.412) 11.049 3.400 ( 0.000 -10.494 11.298) 15.420 3.595 ( 0.000 -9.792 8.755) 13.135 3.651 ( 0.000 -8.718 -10.326) 13.514 3.793 ( 0.000 -9.885 -9.325) 13.590 3.939 ( 0.000 -9.018 -1.492) 9.140 3.990 ( 0.000 -6.832 -3.771) 7.804 4.020 ( 0.000 -5.103 -2.551) 5.705 4.064 ( 0.000 -1.997 -4.671) 5.080 4.386 ( 0.000 -6.815 2.155) 7.147 4.444 ( 0.000 -6.010 -2.983) 6.710 4.846 ( 0.000 -3.057 -0.701) 3.136 4.849 ( 0.000 -2.403 -0.733) 2.512 ======================= Grid point 346 (119/126) ======================= q-point: ( 0.25 0.33 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 264 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.346 ( 0.527 -3.040 1.941) 3.645 1.369 ( -0.157 -4.080 -0.125) 4.085 1.447 ( 0.640 1.358 1.000) 1.804 1.457 ( 0.479 3.111 -0.598) 3.204 1.541 ( 4.523 -6.236 7.335) 10.637 1.706 ( -1.065 -8.643 -1.744) 8.881 1.811 ( 4.370 -5.007 -1.597) 6.835 1.924 ( 2.132 -1.631 -8.063) 8.498 2.166 ( -1.928 -12.270 3.198) 12.826 2.212 ( -3.155 -7.459 -1.354) 8.211 2.254 ( -1.022 -7.416 -1.400) 7.616 2.339 ( -2.694 -8.655 -6.265) 11.019 3.442 ( 3.326 -10.431 10.590) 15.232 3.585 ( -1.480 -9.396 8.315) 12.634 3.677 ( 2.129 -9.270 -9.468) 13.420 3.778 ( -1.461 -9.389 -8.875) 13.002 3.951 ( 1.085 -7.973 -1.806) 8.247 3.988 ( -0.187 -6.564 -3.786) 7.580 4.048 ( 1.350 -6.520 -2.555) 7.132 4.076 ( 0.196 -5.445 -4.150) 6.849 4.462 ( 7.607 -4.916 2.056) 9.288 4.520 ( 6.795 -4.415 -3.064) 8.663 4.814 ( -3.438 -2.853 -0.490) 4.494 4.822 ( -2.992 -2.380 -1.064) 3.968 ======================= Grid point 347 (120/126) ======================= q-point: (-0.50 0.33 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 199 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.364 ( -0.604 -3.060 1.264) 3.366 1.364 ( 0.604 -3.060 1.264) 3.366 1.452 ( -0.322 2.522 -0.517) 2.595 1.452 ( 0.322 2.522 -0.517) 2.595 1.649 ( -4.297 -7.483 5.615) 10.295 1.649 ( 4.297 -7.483 5.615) 10.295 1.922 ( -3.741 -3.007 -7.590) 8.980 1.922 ( 3.741 -3.007 -7.590) 8.980 2.148 ( -1.642 -9.592 3.095) 10.212 2.148 ( 1.642 -9.592 3.095) 10.212 2.270 ( -2.678 -8.581 -5.673) 10.630 2.270 ( 2.678 -8.581 -5.673) 10.630 3.524 ( -3.732 -9.755 8.959) 13.761 3.524 ( 3.732 -9.755 8.959) 13.761 3.732 ( -2.550 -9.454 -8.678) 13.084 3.732 ( 2.550 -9.454 -8.678) 13.084 3.978 ( -0.941 -5.625 -2.884) 6.391 3.978 ( 0.941 -5.625 -2.884) 6.391 4.064 ( -0.630 -9.085 -2.967) 9.578 4.064 ( 0.630 -9.085 -2.967) 9.578 4.667 ( -6.756 -1.489 0.700) 6.954 4.667 ( 6.756 -1.489 0.700) 6.954 4.705 ( -5.367 -4.066 -2.251) 7.099 4.705 ( 5.367 -4.066 -2.251) 7.099 ======================= Grid point 350 (121/126) ======================= q-point: ( 0.00 0.42 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.277 ( 0.000 -2.973 -0.225) 2.982 1.290 ( 0.000 -3.144 -1.466) 3.469 1.356 ( 0.000 -3.528 2.600) 4.382 1.463 ( 0.000 -5.355 -5.038) 7.352 1.520 ( 0.000 3.933 0.351) 3.948 1.556 ( 0.000 0.075 -4.786) 4.787 1.668 ( 0.000 -4.221 4.113) 5.893 1.807 ( 0.000 -5.985 -4.405) 7.431 1.958 ( 0.000 -9.052 -1.615) 9.195 2.086 ( 0.000 -9.254 -8.560) 12.606 2.164 ( 0.000 -4.095 -1.486) 4.356 2.197 ( 0.000 -6.678 -4.812) 8.231 3.267 ( 0.000 -2.186 5.443) 5.866 3.452 ( 0.000 -3.761 3.622) 5.221 3.472 ( 0.000 -9.053 -12.745) 15.633 3.581 ( 0.000 -9.443 -8.259) 12.545 3.816 ( 0.000 -3.264 -1.700) 3.680 3.849 ( 0.000 -4.827 -4.786) 6.798 3.998 ( 0.000 0.219 0.417) 0.471 4.039 ( 0.000 -1.128 -3.005) 3.209 4.292 ( 0.000 -2.414 1.551) 2.869 4.344 ( 0.000 -4.021 -3.044) 5.043 4.805 ( 0.000 -1.234 -0.355) 1.284 4.811 ( 0.000 -1.389 -0.862) 1.635 ======================= Grid point 351 (122/126) ======================= q-point: ( 0.25 0.42 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 264 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.294 ( 0.829 -2.399 -0.896) 2.691 1.300 ( 1.533 -1.529 -1.544) 2.659 1.385 ( 2.824 -5.675 3.467) 7.225 1.473 ( 0.138 -4.079 -2.900) 5.007 1.548 ( 1.259 -1.099 -1.310) 2.123 1.557 ( 0.449 4.064 -2.185) 4.636 1.711 ( 3.767 -4.058 2.613) 6.122 1.866 ( 4.549 -3.564 -6.872) 8.978 1.925 ( -2.661 -10.399 -0.035) 10.734 2.057 ( -1.634 -8.368 -7.822) 11.570 2.124 ( -3.402 -4.668 -1.701) 6.022 2.170 ( -2.657 -7.062 -5.914) 9.587 3.306 ( 3.291 -2.499 5.006) 6.491 3.451 ( -0.815 -3.434 3.433) 4.924 3.495 ( 1.772 -8.664 -11.569) 14.562 3.586 ( -0.387 -8.626 -8.612) 12.195 3.827 ( 1.572 -3.688 -1.441) 4.260 3.860 ( 1.253 -4.908 -4.370) 6.690 3.978 ( -2.184 -1.688 -0.787) 2.870 3.999 ( -3.578 -2.690 -2.316) 5.040 4.403 ( 9.692 -1.116 1.177) 9.827 4.447 ( 8.797 -2.816 -2.778) 9.646 4.777 ( -3.150 -0.989 -0.179) 3.307 4.786 ( -2.863 -1.281 -0.969) 3.283 ======================= Grid point 352 (123/126) ======================= q-point: (-0.50 0.42 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.315 ( -0.474 -1.235 -1.063) 1.698 1.315 ( 0.475 -1.235 -1.063) 1.698 1.453 ( -2.250 -6.166 0.044) 6.564 1.453 ( 2.250 -6.166 0.044) 6.564 1.561 ( -1.080 3.248 1.059) 3.583 1.561 ( 1.080 3.248 1.059) 3.583 1.819 ( -5.551 -6.791 -3.884) 9.593 1.819 ( 5.551 -6.791 -3.884) 9.593 1.996 ( -5.416 -4.712 -1.358) 7.306 1.996 ( 5.416 -4.712 -1.358) 7.306 2.097 ( -2.797 -8.013 -7.212) 11.138 2.097 ( 2.797 -8.013 -7.212) 11.138 3.393 ( -4.041 -2.749 4.045) 6.344 3.393 ( 4.041 -2.749 4.045) 6.344 3.548 ( -2.683 -8.392 -9.906) 13.257 3.548 ( 2.683 -8.392 -9.906) 13.257 3.890 ( -2.450 -2.958 -1.953) 4.308 3.890 ( 2.450 -2.958 -1.953) 4.308 3.922 ( -1.437 -4.849 -2.426) 5.609 3.922 ( 1.437 -4.849 -2.426) 5.609 4.636 ( -8.382 -0.814 -0.126) 8.422 4.636 ( 8.382 -0.814 -0.126) 8.422 4.661 ( -7.489 -1.375 -1.199) 7.708 4.661 ( 7.489 -1.375 -1.199) 7.708 ======================= Grid point 355 (124/126) ======================= q-point: ( 0.00 -0.50 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.250 ( 0.000 -0.489 -0.946) 1.065 1.250 ( 0.000 0.489 -0.946) 1.065 1.348 ( 0.000 -3.140 -4.271) 5.301 1.348 ( 0.000 3.140 -4.271) 5.301 1.588 ( 0.000 -0.010 -1.955) 1.955 1.588 ( 0.000 0.010 -1.955) 1.955 1.665 ( 0.000 -6.123 5.335) 8.121 1.665 ( 0.000 6.123 5.335) 8.121 1.919 ( 0.000 -5.214 -11.142) 12.302 1.919 ( 0.000 5.214 -11.142) 12.302 2.125 ( 0.000 -0.560 -3.548) 3.592 2.125 ( 0.000 0.560 -3.548) 3.592 3.311 ( 0.000 -5.964 -5.255) 7.949 3.311 ( 0.000 5.964 -5.255) 7.949 3.451 ( 0.000 -3.412 -3.410) 4.825 3.451 ( 0.000 3.412 -3.410) 4.825 3.794 ( 0.000 -0.849 -2.770) 2.898 3.794 ( 0.000 0.849 -2.770) 2.898 4.014 ( 0.000 -1.220 -0.511) 1.323 4.014 ( 0.000 1.220 -0.511) 1.323 4.286 ( 0.000 -1.545 -1.268) 1.999 4.286 ( 0.000 1.545 -1.268) 1.999 4.794 ( 0.000 -0.189 -0.613) 0.642 4.794 ( 0.000 0.189 -0.613) 0.642 ======================= Grid point 357 (125/126) ======================= q-point: ( 0.25 -0.50 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.278 ( 2.578 -1.146 -0.114) 2.823 1.278 ( 2.578 1.146 -0.114) 2.823 1.355 ( 0.232 -3.773 -4.092) 5.571 1.355 ( 0.232 3.773 -4.092) 5.571 1.597 ( 1.736 -2.013 -1.032) 2.852 1.597 ( 1.736 2.013 -1.032) 2.852 1.720 ( 2.125 -6.404 4.877) 8.325 1.720 ( 2.125 6.404 4.877) 8.325 1.903 ( 0.037 -5.427 -11.858) 13.041 1.903 ( 0.037 5.427 -11.858) 13.041 2.086 ( -3.619 -1.125 -4.154) 5.623 2.086 ( -3.619 1.125 -4.154) 5.623 3.340 ( 2.651 -5.384 -4.789) 7.678 3.340 ( 2.651 5.384 -4.789) 7.678 3.460 ( -0.276 -3.588 -3.698) 5.160 3.460 ( -0.276 3.588 -3.698) 5.160 3.801 ( 1.303 -0.897 -2.517) 2.973 3.801 ( 1.303 0.898 -2.517) 2.973 3.967 ( -4.007 -0.488 -1.046) 4.170 3.967 ( -4.007 0.488 -1.046) 4.170 4.406 ( 9.940 -1.220 -0.984) 10.063 4.406 ( 9.940 1.220 -0.984) 10.063 4.770 ( -2.884 -0.265 -0.555) 2.949 4.770 ( -2.884 0.265 -0.555) 2.949 ======================= Grid point 359 (126/126) ======================= q-point: (-0.50 -0.50 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.337 ( -1.904 -3.751 -1.240) 4.386 1.337 ( 1.591 -3.715 -1.240) 4.227 1.337 ( -1.591 3.715 -1.240) 4.227 1.337 ( 1.904 3.751 -1.240) 4.386 1.675 ( -3.540 -6.746 -0.353) 7.627 1.675 ( 1.482 -6.552 -0.353) 6.727 1.675 ( -1.482 6.552 -0.353) 6.727 1.675 ( 3.540 6.746 -0.353) 7.627 1.978 ( -5.234 -2.883 -6.499) 8.829 1.978 ( -1.022 -1.312 -6.499) 6.709 1.978 ( 1.022 1.312 -6.499) 6.709 1.978 ( 5.234 2.883 -6.499) 8.829 3.414 ( -3.465 -4.430 -4.182) 7.008 3.414 ( 3.380 -4.413 -4.182) 6.956 3.414 ( -3.380 4.413 -4.182) 6.956 3.414 ( 3.465 4.430 -4.182) 7.008 3.867 ( -4.316 -0.621 -1.880) 4.748 3.867 ( -4.185 0.327 -1.880) 4.599 3.867 ( 4.185 -0.327 -1.880) 4.599 3.867 ( 4.316 0.621 -1.880) 4.748 4.638 ( -9.267 -0.645 -0.630) 9.311 4.638 ( -9.234 0.513 -0.630) 9.270 4.638 ( 9.234 -0.513 -0.630) 9.270 4.638 ( 9.267 0.645 -0.630) 9.311 =================== 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 3/12672 10.0 60.112 78.337 75.105 0.000 0.000 -0.000 3/12672 20.0 13.333 25.077 21.430 0.000 0.000 -0.000 3/12672 30.0 6.801 15.643 12.688 0.000 0.000 -0.000 3/12672 40.0 4.603 11.665 9.342 0.000 0.000 -0.000 3/12672 50.0 3.529 9.381 7.516 0.000 0.000 -0.000 3/12672 60.0 2.899 7.896 6.351 0.000 0.000 -0.000 3/12672 70.0 2.482 6.846 5.530 0.000 0.000 -0.000 3/12672 80.0 2.183 6.059 4.912 0.000 0.000 -0.000 3/12672 90.0 1.956 5.442 4.426 0.000 0.000 -0.000 3/12672 100.0 1.775 4.944 4.031 0.000 0.000 -0.000 3/12672 110.0 1.627 4.532 3.702 0.000 0.000 -0.000 3/12672 120.0 1.503 4.185 3.424 0.000 0.000 -0.000 3/12672 130.0 1.397 3.888 3.186 0.000 0.000 -0.000 3/12672 140.0 1.306 3.631 2.978 0.000 0.000 -0.000 3/12672 150.0 1.226 3.405 2.796 0.000 0.000 -0.000 3/12672 160.0 1.156 3.207 2.635 0.000 0.000 -0.000 3/12672 170.0 1.093 3.030 2.491 0.000 0.000 -0.000 3/12672 180.0 1.037 2.872 2.363 0.000 0.000 -0.000 3/12672 190.0 0.986 2.729 2.247 0.000 0.000 -0.000 3/12672 200.0 0.940 2.600 2.141 0.000 0.000 -0.000 3/12672 210.0 0.899 2.483 2.045 0.000 0.000 -0.000 3/12672 220.0 0.860 2.376 1.958 0.000 0.000 -0.000 3/12672 230.0 0.825 2.277 1.877 0.000 0.000 -0.000 3/12672 240.0 0.793 2.187 1.803 0.000 0.000 -0.000 3/12672 250.0 0.763 2.103 1.735 0.000 0.000 -0.000 3/12672 260.0 0.736 2.026 1.671 0.000 0.000 -0.000 3/12672 270.0 0.710 1.954 1.612 0.000 0.000 -0.000 3/12672 280.0 0.686 1.887 1.557 0.000 0.000 -0.000 3/12672 290.0 0.663 1.824 1.505 0.000 0.000 -0.000 3/12672 300.0 0.642 1.765 1.457 0.000 0.000 -0.000 3/12672 310.0 0.623 1.710 1.412 0.000 0.000 -0.000 3/12672 320.0 0.604 1.659 1.370 0.000 0.000 -0.000 3/12672 330.0 0.587 1.610 1.330 0.000 0.000 -0.000 3/12672 340.0 0.570 1.564 1.292 0.000 0.000 -0.000 3/12672 350.0 0.555 1.521 1.256 0.000 0.000 -0.000 3/12672 360.0 0.540 1.480 1.223 0.000 0.000 -0.000 3/12672 370.0 0.526 1.441 1.191 0.000 0.000 -0.000 3/12672 380.0 0.512 1.404 1.160 0.000 0.000 -0.000 3/12672 390.0 0.500 1.369 1.131 0.000 0.000 -0.000 3/12672 400.0 0.488 1.336 1.104 0.000 0.000 -0.000 3/12672 410.0 0.476 1.304 1.078 0.000 0.000 -0.000 3/12672 420.0 0.465 1.274 1.053 0.000 0.000 -0.000 3/12672 430.0 0.455 1.245 1.029 0.000 0.000 -0.000 3/12672 440.0 0.445 1.217 1.006 0.000 0.000 -0.000 3/12672 450.0 0.435 1.191 0.984 0.000 0.000 -0.000 3/12672 460.0 0.426 1.166 0.964 0.000 0.000 -0.000 3/12672 470.0 0.418 1.142 0.944 0.000 0.000 -0.000 3/12672 480.0 0.409 1.118 0.924 0.000 0.000 -0.000 3/12672 490.0 0.401 1.096 0.906 0.000 0.000 -0.000 3/12672 500.0 0.393 1.074 0.888 0.000 0.000 -0.000 3/12672 510.0 0.386 1.054 0.871 0.000 0.000 -0.000 3/12672 520.0 0.379 1.034 0.855 0.000 0.000 -0.000 3/12672 530.0 0.372 1.015 0.839 0.000 0.000 -0.000 3/12672 540.0 0.365 0.996 0.824 0.000 0.000 -0.000 3/12672 550.0 0.358 0.979 0.809 0.000 0.000 -0.000 3/12672 560.0 0.352 0.962 0.795 0.000 0.000 -0.000 3/12672 570.0 0.346 0.945 0.781 0.000 0.000 -0.000 3/12672 580.0 0.340 0.929 0.768 0.000 0.000 -0.000 3/12672 590.0 0.335 0.914 0.755 0.000 0.000 -0.000 3/12672 600.0 0.329 0.899 0.743 0.000 0.000 -0.000 3/12672 610.0 0.324 0.884 0.731 0.000 0.000 -0.000 3/12672 620.0 0.319 0.870 0.720 0.000 0.000 -0.000 3/12672 630.0 0.314 0.856 0.708 0.000 0.000 -0.000 3/12672 640.0 0.309 0.843 0.697 0.000 0.000 -0.000 3/12672 650.0 0.305 0.831 0.687 0.000 0.000 -0.000 3/12672 660.0 0.300 0.818 0.677 0.000 0.000 -0.000 3/12672 670.0 0.296 0.806 0.667 0.000 0.000 -0.000 3/12672 680.0 0.291 0.794 0.657 0.000 0.000 -0.000 3/12672 690.0 0.287 0.783 0.648 0.000 0.000 -0.000 3/12672 700.0 0.283 0.772 0.639 0.000 0.000 -0.000 3/12672 710.0 0.279 0.761 0.630 0.000 0.000 -0.000 3/12672 720.0 0.276 0.751 0.621 0.000 0.000 -0.000 3/12672 730.0 0.272 0.741 0.613 0.000 0.000 -0.000 3/12672 740.0 0.268 0.731 0.605 0.000 0.000 -0.000 3/12672 750.0 0.265 0.721 0.597 0.000 0.000 -0.000 3/12672 760.0 0.261 0.712 0.589 0.000 0.000 -0.000 3/12672 770.0 0.258 0.703 0.581 0.000 0.000 -0.000 3/12672 780.0 0.255 0.694 0.574 0.000 0.000 -0.000 3/12672 790.0 0.252 0.685 0.567 0.000 0.000 -0.000 3/12672 800.0 0.249 0.677 0.560 0.000 0.000 -0.000 3/12672 810.0 0.246 0.669 0.553 0.000 0.000 -0.000 3/12672 820.0 0.243 0.661 0.546 0.000 0.000 -0.000 3/12672 830.0 0.240 0.653 0.540 0.000 0.000 -0.000 3/12672 840.0 0.237 0.645 0.534 0.000 0.000 -0.000 3/12672 850.0 0.234 0.638 0.527 0.000 0.000 -0.000 3/12672 860.0 0.232 0.630 0.521 0.000 0.000 -0.000 3/12672 870.0 0.229 0.623 0.515 0.000 0.000 -0.000 3/12672 880.0 0.226 0.616 0.510 0.000 0.000 -0.000 3/12672 890.0 0.224 0.609 0.504 0.000 0.000 -0.000 3/12672 900.0 0.221 0.603 0.498 0.000 0.000 -0.000 3/12672 910.0 0.219 0.596 0.493 0.000 0.000 -0.000 3/12672 920.0 0.217 0.590 0.488 0.000 0.000 -0.000 3/12672 930.0 0.214 0.583 0.483 0.000 0.000 -0.000 3/12672 940.0 0.212 0.577 0.478 0.000 0.000 -0.000 3/12672 950.0 0.210 0.571 0.473 0.000 0.000 -0.000 3/12672 960.0 0.208 0.565 0.468 0.000 0.000 -0.000 3/12672 970.0 0.206 0.560 0.463 0.000 0.000 -0.000 3/12672 980.0 0.204 0.554 0.458 0.000 0.000 -0.000 3/12672 990.0 0.202 0.548 0.454 0.000 0.000 -0.000 3/12672 1000.0 0.200 0.543 0.449 0.000 0.000 -0.000 3/12672 Thermal conductivity related properties were written into "kappa-m41211.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 18:37:11]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|