----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 09:16:34]------------------------- 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: [3 2 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 5.129283890000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.262689720000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.164912700000000 Atomic positions (fractional): *1 Br 0.24909793339844 0.75000000000000 0.00723886388644 79.904 2 Br 0.74909793339844 0.75000000000000 0.49276113611356 79.904 3 Br 0.25090206660156 0.25000000000000 0.50723886388644 79.904 4 Br 0.75090206660156 0.25000000000000 0.99276113611356 79.904 *5 H 0.53956134888235 0.75000000000000 0.28743520857115 1.008 6 H 0.96043865111765 0.25000000000000 0.78743520857115 1.008 7 H 0.46043865111765 0.25000000000000 0.71256479142885 1.008 8 H 0.03956134888235 0.75000000000000 0.21256479142885 1.008 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.129283890000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.262689720000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.164912700000000 Atomic positions (fractional): *1 Br 0.24909793339844 0.75000000000000 0.00723886388644 79.904 > 1 2 Br 0.74909793339844 0.75000000000000 0.49276113611356 79.904 > 2 3 Br 0.25090206660156 0.25000000000000 0.50723886388644 79.904 > 3 4 Br 0.75090206660156 0.25000000000000 0.99276113611356 79.904 > 4 *5 H 0.53956134888235 0.75000000000000 0.28743520857115 1.008 > 5 6 H 0.96043865111765 0.25000000000000 0.78743520857115 1.008 > 6 7 H 0.46043865111765 0.25000000000000 0.71256479142885 1.008 > 7 8 H 0.03956134888235 0.75000000000000 0.21256479142885 1.008 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.387851670000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.525379440000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.494738100000001 Atomic positions (fractional): *1 Br 0.08303264446615 0.37500000000000 0.00241295462881 79.904 > 1 2 Br 0.41636597779948 0.37500000000000 0.00241295462881 79.904 > 1 3 Br 0.74969931113281 0.37500000000000 0.00241295462881 79.904 > 1 4 Br 0.08303264446615 0.87500000000000 0.00241295462881 79.904 > 1 5 Br 0.41636597779948 0.87500000000000 0.00241295462881 79.904 > 1 6 Br 0.74969931113281 0.87500000000000 0.00241295462881 79.904 > 1 7 Br 0.08303264446615 0.37500000000000 0.33574628796215 79.904 > 1 8 Br 0.41636597779948 0.37500000000000 0.33574628796215 79.904 > 1 9 Br 0.74969931113281 0.37500000000000 0.33574628796215 79.904 > 1 10 Br 0.08303264446615 0.87500000000000 0.33574628796215 79.904 > 1 11 Br 0.41636597779948 0.87500000000000 0.33574628796215 79.904 > 1 12 Br 0.74969931113281 0.87500000000000 0.33574628796215 79.904 > 1 13 Br 0.08303264446615 0.37500000000000 0.66907962129548 79.904 > 1 14 Br 0.41636597779948 0.37500000000000 0.66907962129548 79.904 > 1 15 Br 0.74969931113281 0.37500000000000 0.66907962129548 79.904 > 1 16 Br 0.08303264446615 0.87500000000000 0.66907962129548 79.904 > 1 17 Br 0.41636597779948 0.87500000000000 0.66907962129548 79.904 > 1 18 Br 0.74969931113281 0.87500000000000 0.66907962129548 79.904 > 1 19 Br 0.24969931113281 0.37500000000000 0.16425371203785 79.904 > 2 20 Br 0.58303264446615 0.37500000000000 0.16425371203785 79.904 > 2 21 Br 0.91636597779948 0.37500000000000 0.16425371203785 79.904 > 2 22 Br 0.24969931113281 0.87500000000000 0.16425371203785 79.904 > 2 23 Br 0.58303264446615 0.87500000000000 0.16425371203785 79.904 > 2 24 Br 0.91636597779948 0.87500000000000 0.16425371203785 79.904 > 2 25 Br 0.24969931113281 0.37500000000000 0.49758704537119 79.904 > 2 26 Br 0.58303264446615 0.37500000000000 0.49758704537119 79.904 > 2 27 Br 0.91636597779948 0.37500000000000 0.49758704537119 79.904 > 2 28 Br 0.24969931113281 0.87500000000000 0.49758704537119 79.904 > 2 29 Br 0.58303264446615 0.87500000000000 0.49758704537119 79.904 > 2 30 Br 0.91636597779948 0.87500000000000 0.49758704537119 79.904 > 2 31 Br 0.24969931113281 0.37500000000000 0.83092037870452 79.904 > 2 32 Br 0.58303264446615 0.37500000000000 0.83092037870452 79.904 > 2 33 Br 0.91636597779948 0.37500000000000 0.83092037870452 79.904 > 2 34 Br 0.24969931113281 0.87500000000000 0.83092037870452 79.904 > 2 35 Br 0.58303264446615 0.87500000000000 0.83092037870452 79.904 > 2 36 Br 0.91636597779948 0.87500000000000 0.83092037870452 79.904 > 2 37 Br 0.08363402220052 0.12500000000000 0.16907962129548 79.904 > 3 38 Br 0.41696735553385 0.12500000000000 0.16907962129548 79.904 > 3 39 Br 0.75030068886719 0.12500000000000 0.16907962129548 79.904 > 3 40 Br 0.08363402220052 0.62500000000000 0.16907962129548 79.904 > 3 41 Br 0.41696735553385 0.62500000000000 0.16907962129548 79.904 > 3 42 Br 0.75030068886719 0.62500000000000 0.16907962129548 79.904 > 3 43 Br 0.08363402220052 0.12500000000000 0.50241295462881 79.904 > 3 44 Br 0.41696735553385 0.12500000000000 0.50241295462881 79.904 > 3 45 Br 0.75030068886719 0.12500000000000 0.50241295462881 79.904 > 3 46 Br 0.08363402220052 0.62500000000000 0.50241295462881 79.904 > 3 47 Br 0.41696735553385 0.62500000000000 0.50241295462881 79.904 > 3 48 Br 0.75030068886719 0.62500000000000 0.50241295462881 79.904 > 3 49 Br 0.08363402220052 0.12500000000000 0.83574628796215 79.904 > 3 50 Br 0.41696735553385 0.12500000000000 0.83574628796215 79.904 > 3 51 Br 0.75030068886719 0.12500000000000 0.83574628796215 79.904 > 3 52 Br 0.08363402220052 0.62500000000000 0.83574628796215 79.904 > 3 53 Br 0.41696735553385 0.62500000000000 0.83574628796215 79.904 > 3 54 Br 0.75030068886719 0.62500000000000 0.83574628796215 79.904 > 3 55 Br 0.25030068886719 0.12500000000000 0.33092037870452 79.904 > 4 56 Br 0.58363402220052 0.12500000000000 0.33092037870452 79.904 > 4 57 Br 0.91696735553385 0.12500000000000 0.33092037870452 79.904 > 4 58 Br 0.25030068886719 0.62500000000000 0.33092037870452 79.904 > 4 59 Br 0.58363402220052 0.62500000000000 0.33092037870452 79.904 > 4 60 Br 0.91696735553385 0.62500000000000 0.33092037870452 79.904 > 4 61 Br 0.25030068886719 0.12500000000000 0.66425371203785 79.904 > 4 62 Br 0.58363402220052 0.12500000000000 0.66425371203785 79.904 > 4 63 Br 0.91696735553385 0.12500000000000 0.66425371203785 79.904 > 4 64 Br 0.25030068886719 0.62500000000000 0.66425371203785 79.904 > 4 65 Br 0.58363402220052 0.62500000000000 0.66425371203785 79.904 > 4 66 Br 0.91696735553385 0.62500000000000 0.66425371203785 79.904 > 4 67 Br 0.25030068886719 0.12500000000000 0.99758704537119 79.904 > 4 68 Br 0.58363402220052 0.12500000000000 0.99758704537119 79.904 > 4 69 Br 0.91696735553385 0.12500000000000 0.99758704537119 79.904 > 4 70 Br 0.25030068886719 0.62500000000000 0.99758704537119 79.904 > 4 71 Br 0.58363402220052 0.62500000000000 0.99758704537119 79.904 > 4 72 Br 0.91696735553385 0.62500000000000 0.99758704537119 79.904 > 4 *73 H 0.17985378296078 0.37500000000000 0.09581173619038 1.008 > 5 74 H 0.51318711629412 0.37500000000000 0.09581173619038 1.008 > 5 75 H 0.84652044962745 0.37500000000000 0.09581173619038 1.008 > 5 76 H 0.17985378296078 0.87500000000000 0.09581173619038 1.008 > 5 77 H 0.51318711629412 0.87500000000000 0.09581173619038 1.008 > 5 78 H 0.84652044962745 0.87500000000000 0.09581173619038 1.008 > 5 79 H 0.17985378296078 0.37500000000000 0.42914506952372 1.008 > 5 80 H 0.51318711629412 0.37500000000000 0.42914506952372 1.008 > 5 81 H 0.84652044962745 0.37500000000000 0.42914506952372 1.008 > 5 82 H 0.17985378296078 0.87500000000000 0.42914506952372 1.008 > 5 83 H 0.51318711629412 0.87500000000000 0.42914506952372 1.008 > 5 84 H 0.84652044962745 0.87500000000000 0.42914506952372 1.008 > 5 85 H 0.17985378296078 0.37500000000000 0.76247840285705 1.008 > 5 86 H 0.51318711629412 0.37500000000000 0.76247840285705 1.008 > 5 87 H 0.84652044962745 0.37500000000000 0.76247840285705 1.008 > 5 88 H 0.17985378296078 0.87500000000000 0.76247840285705 1.008 > 5 89 H 0.51318711629412 0.87500000000000 0.76247840285705 1.008 > 5 90 H 0.84652044962745 0.87500000000000 0.76247840285705 1.008 > 5 91 H 0.32014621703922 0.12500000000000 0.26247840285705 1.008 > 6 92 H 0.65347955037255 0.12500000000000 0.26247840285705 1.008 > 6 93 H 0.98681288370588 0.12500000000000 0.26247840285705 1.008 > 6 94 H 0.32014621703922 0.62500000000000 0.26247840285705 1.008 > 6 95 H 0.65347955037255 0.62500000000000 0.26247840285705 1.008 > 6 96 H 0.98681288370588 0.62500000000000 0.26247840285705 1.008 > 6 97 H 0.32014621703922 0.12500000000000 0.59581173619038 1.008 > 6 98 H 0.65347955037255 0.12500000000000 0.59581173619038 1.008 > 6 99 H 0.98681288370588 0.12500000000000 0.59581173619038 1.008 > 6 100 H 0.32014621703922 0.62500000000000 0.59581173619038 1.008 > 6 101 H 0.65347955037255 0.62500000000000 0.59581173619038 1.008 > 6 102 H 0.98681288370588 0.62500000000000 0.59581173619038 1.008 > 6 103 H 0.32014621703922 0.12500000000000 0.92914506952372 1.008 > 6 104 H 0.65347955037255 0.12500000000000 0.92914506952372 1.008 > 6 105 H 0.98681288370588 0.12500000000000 0.92914506952372 1.008 > 6 106 H 0.32014621703922 0.62500000000000 0.92914506952372 1.008 > 6 107 H 0.65347955037255 0.62500000000000 0.92914506952372 1.008 > 6 108 H 0.98681288370588 0.62500000000000 0.92914506952372 1.008 > 6 109 H 0.15347955037255 0.12500000000000 0.23752159714295 1.008 > 7 110 H 0.48681288370588 0.12500000000000 0.23752159714295 1.008 > 7 111 H 0.82014621703922 0.12500000000000 0.23752159714295 1.008 > 7 112 H 0.15347955037255 0.62500000000000 0.23752159714295 1.008 > 7 113 H 0.48681288370588 0.62500000000000 0.23752159714295 1.008 > 7 114 H 0.82014621703922 0.62500000000000 0.23752159714295 1.008 > 7 115 H 0.15347955037255 0.12500000000000 0.57085493047628 1.008 > 7 116 H 0.48681288370588 0.12500000000000 0.57085493047628 1.008 > 7 117 H 0.82014621703922 0.12500000000000 0.57085493047628 1.008 > 7 118 H 0.15347955037255 0.62500000000000 0.57085493047628 1.008 > 7 119 H 0.48681288370588 0.62500000000000 0.57085493047628 1.008 > 7 120 H 0.82014621703922 0.62500000000000 0.57085493047628 1.008 > 7 121 H 0.15347955037255 0.12500000000000 0.90418826380962 1.008 > 7 122 H 0.48681288370588 0.12500000000000 0.90418826380962 1.008 > 7 123 H 0.82014621703922 0.12500000000000 0.90418826380962 1.008 > 7 124 H 0.15347955037255 0.62500000000000 0.90418826380962 1.008 > 7 125 H 0.48681288370588 0.62500000000000 0.90418826380962 1.008 > 7 126 H 0.82014621703922 0.62500000000000 0.90418826380962 1.008 > 7 127 H 0.01318711629412 0.37500000000000 0.07085493047628 1.008 > 8 128 H 0.34652044962745 0.37500000000000 0.07085493047628 1.008 > 8 129 H 0.67985378296078 0.37500000000000 0.07085493047628 1.008 > 8 130 H 0.01318711629412 0.87500000000000 0.07085493047628 1.008 > 8 131 H 0.34652044962745 0.87500000000000 0.07085493047628 1.008 > 8 132 H 0.67985378296078 0.87500000000000 0.07085493047628 1.008 > 8 133 H 0.01318711629412 0.37500000000000 0.40418826380962 1.008 > 8 134 H 0.34652044962745 0.37500000000000 0.40418826380962 1.008 > 8 135 H 0.67985378296078 0.37500000000000 0.40418826380962 1.008 > 8 136 H 0.01318711629412 0.87500000000000 0.40418826380962 1.008 > 8 137 H 0.34652044962745 0.87500000000000 0.40418826380962 1.008 > 8 138 H 0.67985378296078 0.87500000000000 0.40418826380962 1.008 > 8 139 H 0.01318711629412 0.37500000000000 0.73752159714295 1.008 > 8 140 H 0.34652044962745 0.37500000000000 0.73752159714295 1.008 > 8 141 H 0.67985378296078 0.37500000000000 0.73752159714295 1.008 > 8 142 H 0.01318711629412 0.87500000000000 0.73752159714295 1.008 > 8 143 H 0.34652044962745 0.87500000000000 0.73752159714295 1.008 > 8 144 H 0.67985378296078 0.87500000000000 0.73752159714295 1.008 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.7866182 0.0000000 0.0000000 0.0000000 2.5579246 0.0000000 0.0000000 0.0000000 3.4368626 -------------------------- Born effective charges -------------------------- 1 Br -1.3889858 0.0000000 0.0164235 0.0000000 -0.1010507 0.0000000 -0.0462867 0.0000000 -0.9335738 2 Br -1.3889858 0.0000000 -0.0164235 0.0000000 -0.1010507 0.0000000 0.0462867 0.0000000 -0.9335738 3 Br -1.3889858 0.0000000 -0.0164235 0.0000000 -0.1010507 0.0000000 0.0462867 0.0000000 -0.9335738 4 Br -1.3889858 0.0000000 0.0164235 0.0000000 -0.1010507 0.0000000 -0.0462867 0.0000000 -0.9335738 5 H 1.3889858 0.0000000 1.2335980 0.0000000 0.1010507 0.0000000 0.8968659 0.0000000 0.9335738 6 H 1.3889858 0.0000000 -1.2335980 0.0000000 0.1010507 0.0000000 -0.8968659 0.0000000 0.9335738 7 H 1.3889858 0.0000000 1.2335980 0.0000000 0.1010507 0.0000000 0.8968659 0.0000000 0.9335738 8 H 1.3889858 0.0000000 -1.2335980 0.0000000 0.1010507 0.0000000 -0.8968659 0.0000000 0.9335738 ---------------------------------------------------------------------------- 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: 744 Number of blocks in projector: 744 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: 216 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 128 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 128 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 128 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 72 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 72 Use standard eigh solver. Tree of FC basis block matrices: - (744, 734), data: False |-- (72, 72), data: True |-- (72, 72), data: True |-- (128, 126), data: True |-- (128, 126), data: True |-- (128, 126), data: True |-- (216, 212), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.009 Solver_block: 100 / 160 - Time: 0.845 Solver_block: 160 / 160 - Time: 0.552 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.416 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) 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: 744 Number of blocks in projector: 744 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: 216 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 128 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 128 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 128 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 72 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 72 Use standard eigh solver. Tree of FC basis block matrices: - (744, 734), data: False |-- (72, 72), data: True |-- (72, 72), data: True |-- (128, 126), data: True |-- (128, 126), data: True |-- (128, 126), data: True |-- (216, 212), 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 2026-01-08 09:16:44]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:16:45]------------------------- 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): [3 2 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.129283890000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.262689720000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.164912700000000 Atomic positions (fractional): 1 Br 0.24909793339844 0.75000000000000 0.00723886388644 79.904 2 Br 0.74909793339844 0.75000000000000 0.49276113611356 79.904 3 Br 0.25090206660156 0.25000000000000 0.50723886388644 79.904 4 Br 0.75090206660156 0.25000000000000 0.99276113611356 79.904 5 H 0.53956134888235 0.75000000000000 0.28743520857115 1.008 6 H 0.96043865111765 0.25000000000000 0.78743520857115 1.008 7 H 0.46043865111765 0.25000000000000 0.71256479142885 1.008 8 H 0.03956134888235 0.75000000000000 0.21256479142885 1.008 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.387851670000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.525379440000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.494738100000001 Atomic positions (fractional): 1 Br 0.08303264446615 0.37500000000000 0.00241295462881 79.904 > 1 2 Br 0.41636597779948 0.37500000000000 0.00241295462881 79.904 > 1 3 Br 0.74969931113281 0.37500000000000 0.00241295462881 79.904 > 1 4 Br 0.08303264446615 0.87500000000000 0.00241295462881 79.904 > 1 5 Br 0.41636597779948 0.87500000000000 0.00241295462881 79.904 > 1 6 Br 0.74969931113281 0.87500000000000 0.00241295462881 79.904 > 1 7 Br 0.08303264446615 0.37500000000000 0.33574628796215 79.904 > 1 8 Br 0.41636597779948 0.37500000000000 0.33574628796215 79.904 > 1 9 Br 0.74969931113281 0.37500000000000 0.33574628796215 79.904 > 1 10 Br 0.08303264446615 0.87500000000000 0.33574628796215 79.904 > 1 11 Br 0.41636597779948 0.87500000000000 0.33574628796215 79.904 > 1 12 Br 0.74969931113281 0.87500000000000 0.33574628796215 79.904 > 1 13 Br 0.08303264446615 0.37500000000000 0.66907962129548 79.904 > 1 14 Br 0.41636597779948 0.37500000000000 0.66907962129548 79.904 > 1 15 Br 0.74969931113281 0.37500000000000 0.66907962129548 79.904 > 1 16 Br 0.08303264446615 0.87500000000000 0.66907962129548 79.904 > 1 17 Br 0.41636597779948 0.87500000000000 0.66907962129548 79.904 > 1 18 Br 0.74969931113281 0.87500000000000 0.66907962129548 79.904 > 1 19 Br 0.24969931113281 0.37500000000000 0.16425371203785 79.904 > 19 20 Br 0.58303264446615 0.37500000000000 0.16425371203785 79.904 > 19 21 Br 0.91636597779948 0.37500000000000 0.16425371203785 79.904 > 19 22 Br 0.24969931113281 0.87500000000000 0.16425371203785 79.904 > 19 23 Br 0.58303264446615 0.87500000000000 0.16425371203785 79.904 > 19 24 Br 0.91636597779948 0.87500000000000 0.16425371203785 79.904 > 19 25 Br 0.24969931113281 0.37500000000000 0.49758704537119 79.904 > 19 26 Br 0.58303264446615 0.37500000000000 0.49758704537119 79.904 > 19 27 Br 0.91636597779948 0.37500000000000 0.49758704537119 79.904 > 19 28 Br 0.24969931113281 0.87500000000000 0.49758704537119 79.904 > 19 29 Br 0.58303264446615 0.87500000000000 0.49758704537119 79.904 > 19 30 Br 0.91636597779948 0.87500000000000 0.49758704537119 79.904 > 19 31 Br 0.24969931113281 0.37500000000000 0.83092037870452 79.904 > 19 32 Br 0.58303264446615 0.37500000000000 0.83092037870452 79.904 > 19 33 Br 0.91636597779948 0.37500000000000 0.83092037870452 79.904 > 19 34 Br 0.24969931113281 0.87500000000000 0.83092037870452 79.904 > 19 35 Br 0.58303264446615 0.87500000000000 0.83092037870452 79.904 > 19 36 Br 0.91636597779948 0.87500000000000 0.83092037870452 79.904 > 19 37 Br 0.08363402220052 0.12500000000000 0.16907962129548 79.904 > 37 38 Br 0.41696735553385 0.12500000000000 0.16907962129548 79.904 > 37 39 Br 0.75030068886719 0.12500000000000 0.16907962129548 79.904 > 37 40 Br 0.08363402220052 0.62500000000000 0.16907962129548 79.904 > 37 41 Br 0.41696735553385 0.62500000000000 0.16907962129548 79.904 > 37 42 Br 0.75030068886719 0.62500000000000 0.16907962129548 79.904 > 37 43 Br 0.08363402220052 0.12500000000000 0.50241295462881 79.904 > 37 44 Br 0.41696735553385 0.12500000000000 0.50241295462881 79.904 > 37 45 Br 0.75030068886719 0.12500000000000 0.50241295462881 79.904 > 37 46 Br 0.08363402220052 0.62500000000000 0.50241295462881 79.904 > 37 47 Br 0.41696735553385 0.62500000000000 0.50241295462881 79.904 > 37 48 Br 0.75030068886719 0.62500000000000 0.50241295462881 79.904 > 37 49 Br 0.08363402220052 0.12500000000000 0.83574628796215 79.904 > 37 50 Br 0.41696735553385 0.12500000000000 0.83574628796215 79.904 > 37 51 Br 0.75030068886719 0.12500000000000 0.83574628796215 79.904 > 37 52 Br 0.08363402220052 0.62500000000000 0.83574628796215 79.904 > 37 53 Br 0.41696735553385 0.62500000000000 0.83574628796215 79.904 > 37 54 Br 0.75030068886719 0.62500000000000 0.83574628796215 79.904 > 37 55 Br 0.25030068886719 0.12500000000000 0.33092037870452 79.904 > 55 56 Br 0.58363402220052 0.12500000000000 0.33092037870452 79.904 > 55 57 Br 0.91696735553385 0.12500000000000 0.33092037870452 79.904 > 55 58 Br 0.25030068886719 0.62500000000000 0.33092037870452 79.904 > 55 59 Br 0.58363402220052 0.62500000000000 0.33092037870452 79.904 > 55 60 Br 0.91696735553385 0.62500000000000 0.33092037870452 79.904 > 55 61 Br 0.25030068886719 0.12500000000000 0.66425371203785 79.904 > 55 62 Br 0.58363402220052 0.12500000000000 0.66425371203785 79.904 > 55 63 Br 0.91696735553385 0.12500000000000 0.66425371203785 79.904 > 55 64 Br 0.25030068886719 0.62500000000000 0.66425371203785 79.904 > 55 65 Br 0.58363402220052 0.62500000000000 0.66425371203785 79.904 > 55 66 Br 0.91696735553385 0.62500000000000 0.66425371203785 79.904 > 55 67 Br 0.25030068886719 0.12500000000000 0.99758704537119 79.904 > 55 68 Br 0.58363402220052 0.12500000000000 0.99758704537119 79.904 > 55 69 Br 0.91696735553385 0.12500000000000 0.99758704537119 79.904 > 55 70 Br 0.25030068886719 0.62500000000000 0.99758704537119 79.904 > 55 71 Br 0.58363402220052 0.62500000000000 0.99758704537119 79.904 > 55 72 Br 0.91696735553385 0.62500000000000 0.99758704537119 79.904 > 55 73 H 0.17985378296078 0.37500000000000 0.09581173619038 1.008 > 73 74 H 0.51318711629412 0.37500000000000 0.09581173619038 1.008 > 73 75 H 0.84652044962745 0.37500000000000 0.09581173619038 1.008 > 73 76 H 0.17985378296078 0.87500000000000 0.09581173619038 1.008 > 73 77 H 0.51318711629412 0.87500000000000 0.09581173619038 1.008 > 73 78 H 0.84652044962745 0.87500000000000 0.09581173619038 1.008 > 73 79 H 0.17985378296078 0.37500000000000 0.42914506952372 1.008 > 73 80 H 0.51318711629412 0.37500000000000 0.42914506952372 1.008 > 73 81 H 0.84652044962745 0.37500000000000 0.42914506952372 1.008 > 73 82 H 0.17985378296078 0.87500000000000 0.42914506952372 1.008 > 73 83 H 0.51318711629412 0.87500000000000 0.42914506952372 1.008 > 73 84 H 0.84652044962745 0.87500000000000 0.42914506952372 1.008 > 73 85 H 0.17985378296078 0.37500000000000 0.76247840285705 1.008 > 73 86 H 0.51318711629412 0.37500000000000 0.76247840285705 1.008 > 73 87 H 0.84652044962745 0.37500000000000 0.76247840285705 1.008 > 73 88 H 0.17985378296078 0.87500000000000 0.76247840285705 1.008 > 73 89 H 0.51318711629412 0.87500000000000 0.76247840285705 1.008 > 73 90 H 0.84652044962745 0.87500000000000 0.76247840285705 1.008 > 73 91 H 0.32014621703922 0.12500000000000 0.26247840285705 1.008 > 91 92 H 0.65347955037255 0.12500000000000 0.26247840285705 1.008 > 91 93 H 0.98681288370588 0.12500000000000 0.26247840285705 1.008 > 91 94 H 0.32014621703922 0.62500000000000 0.26247840285705 1.008 > 91 95 H 0.65347955037255 0.62500000000000 0.26247840285705 1.008 > 91 96 H 0.98681288370588 0.62500000000000 0.26247840285705 1.008 > 91 97 H 0.32014621703922 0.12500000000000 0.59581173619038 1.008 > 91 98 H 0.65347955037255 0.12500000000000 0.59581173619038 1.008 > 91 99 H 0.98681288370588 0.12500000000000 0.59581173619038 1.008 > 91 100 H 0.32014621703922 0.62500000000000 0.59581173619038 1.008 > 91 101 H 0.65347955037255 0.62500000000000 0.59581173619038 1.008 > 91 102 H 0.98681288370588 0.62500000000000 0.59581173619038 1.008 > 91 103 H 0.32014621703922 0.12500000000000 0.92914506952372 1.008 > 91 104 H 0.65347955037255 0.12500000000000 0.92914506952372 1.008 > 91 105 H 0.98681288370588 0.12500000000000 0.92914506952372 1.008 > 91 106 H 0.32014621703922 0.62500000000000 0.92914506952372 1.008 > 91 107 H 0.65347955037255 0.62500000000000 0.92914506952372 1.008 > 91 108 H 0.98681288370588 0.62500000000000 0.92914506952372 1.008 > 91 109 H 0.15347955037255 0.12500000000000 0.23752159714295 1.008 > 109 110 H 0.48681288370588 0.12500000000000 0.23752159714295 1.008 > 109 111 H 0.82014621703922 0.12500000000000 0.23752159714295 1.008 > 109 112 H 0.15347955037255 0.62500000000000 0.23752159714295 1.008 > 109 113 H 0.48681288370588 0.62500000000000 0.23752159714295 1.008 > 109 114 H 0.82014621703922 0.62500000000000 0.23752159714295 1.008 > 109 115 H 0.15347955037255 0.12500000000000 0.57085493047628 1.008 > 109 116 H 0.48681288370588 0.12500000000000 0.57085493047628 1.008 > 109 117 H 0.82014621703922 0.12500000000000 0.57085493047628 1.008 > 109 118 H 0.15347955037255 0.62500000000000 0.57085493047628 1.008 > 109 119 H 0.48681288370588 0.62500000000000 0.57085493047628 1.008 > 109 120 H 0.82014621703922 0.62500000000000 0.57085493047628 1.008 > 109 121 H 0.15347955037255 0.12500000000000 0.90418826380962 1.008 > 109 122 H 0.48681288370588 0.12500000000000 0.90418826380962 1.008 > 109 123 H 0.82014621703922 0.12500000000000 0.90418826380962 1.008 > 109 124 H 0.15347955037255 0.62500000000000 0.90418826380962 1.008 > 109 125 H 0.48681288370588 0.62500000000000 0.90418826380962 1.008 > 109 126 H 0.82014621703922 0.62500000000000 0.90418826380962 1.008 > 109 127 H 0.01318711629412 0.37500000000000 0.07085493047628 1.008 > 127 128 H 0.34652044962745 0.37500000000000 0.07085493047628 1.008 > 127 129 H 0.67985378296078 0.37500000000000 0.07085493047628 1.008 > 127 130 H 0.01318711629412 0.87500000000000 0.07085493047628 1.008 > 127 131 H 0.34652044962745 0.87500000000000 0.07085493047628 1.008 > 127 132 H 0.67985378296078 0.87500000000000 0.07085493047628 1.008 > 127 133 H 0.01318711629412 0.37500000000000 0.40418826380962 1.008 > 127 134 H 0.34652044962745 0.37500000000000 0.40418826380962 1.008 > 127 135 H 0.67985378296078 0.37500000000000 0.40418826380962 1.008 > 127 136 H 0.01318711629412 0.87500000000000 0.40418826380962 1.008 > 127 137 H 0.34652044962745 0.87500000000000 0.40418826380962 1.008 > 127 138 H 0.67985378296078 0.87500000000000 0.40418826380962 1.008 > 127 139 H 0.01318711629412 0.37500000000000 0.73752159714295 1.008 > 127 140 H 0.34652044962745 0.37500000000000 0.73752159714295 1.008 > 127 141 H 0.67985378296078 0.37500000000000 0.73752159714295 1.008 > 127 142 H 0.01318711629412 0.87500000000000 0.73752159714295 1.008 > 127 143 H 0.34652044962745 0.87500000000000 0.73752159714295 1.008 > 127 144 H 0.67985378296078 0.87500000000000 0.73752159714295 1.008 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.7866182 0.0000000 0.0000000 0.0000000 2.5579246 0.0000000 0.0000000 0.0000000 3.4368626 -------------------------- Born effective charges -------------------------- 1 Br -1.3889858 0.0000000 0.0164235 0.0000000 -0.1010507 0.0000000 -0.0462867 0.0000000 -0.9335738 2 Br -1.3889858 0.0000000 -0.0164235 0.0000000 -0.1010507 0.0000000 0.0462867 0.0000000 -0.9335738 3 Br -1.3889858 0.0000000 -0.0164235 0.0000000 -0.1010507 0.0000000 0.0462867 0.0000000 -0.9335738 4 Br -1.3889858 0.0000000 0.0164235 0.0000000 -0.1010507 0.0000000 -0.0462867 0.0000000 -0.9335738 5 H 1.3889858 0.0000000 1.2335980 0.0000000 0.1010507 0.0000000 0.8968659 0.0000000 0.9335738 6 H 1.3889858 0.0000000 -1.2335980 0.0000000 0.1010507 0.0000000 -0.8968659 0.0000000 0.9335738 7 H 1.3889858 0.0000000 1.2335980 0.0000000 0.1010507 0.0000000 0.8968659 0.0000000 0.9335738 8 H 1.3889858 0.0000000 -1.2335980 0.0000000 0.1010507 0.0000000 -0.8968659 0.0000000 0.9335738 ---------------------------------------------------------------------------- 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 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) 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 2026-01-08 09:16:56]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:16:56]------------------------- 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): [3 2 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.129283890000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.262689720000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.164912700000000 Atomic positions (fractional): 1 Br 0.24909793339844 0.75000000000000 0.00723886388644 79.904 2 Br 0.74909793339844 0.75000000000000 0.49276113611356 79.904 3 Br 0.25090206660156 0.25000000000000 0.50723886388644 79.904 4 Br 0.75090206660156 0.25000000000000 0.99276113611356 79.904 5 H 0.53956134888235 0.75000000000000 0.28743520857115 1.008 6 H 0.96043865111765 0.25000000000000 0.78743520857115 1.008 7 H 0.46043865111765 0.25000000000000 0.71256479142885 1.008 8 H 0.03956134888235 0.75000000000000 0.21256479142885 1.008 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.387851670000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.525379440000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.494738100000001 Atomic positions (fractional): 1 Br 0.08303264446615 0.37500000000000 0.00241295462881 79.904 > 1 2 Br 0.41636597779948 0.37500000000000 0.00241295462881 79.904 > 1 3 Br 0.74969931113281 0.37500000000000 0.00241295462881 79.904 > 1 4 Br 0.08303264446615 0.87500000000000 0.00241295462881 79.904 > 1 5 Br 0.41636597779948 0.87500000000000 0.00241295462881 79.904 > 1 6 Br 0.74969931113281 0.87500000000000 0.00241295462881 79.904 > 1 7 Br 0.08303264446615 0.37500000000000 0.33574628796215 79.904 > 1 8 Br 0.41636597779948 0.37500000000000 0.33574628796215 79.904 > 1 9 Br 0.74969931113281 0.37500000000000 0.33574628796215 79.904 > 1 10 Br 0.08303264446615 0.87500000000000 0.33574628796215 79.904 > 1 11 Br 0.41636597779948 0.87500000000000 0.33574628796215 79.904 > 1 12 Br 0.74969931113281 0.87500000000000 0.33574628796215 79.904 > 1 13 Br 0.08303264446615 0.37500000000000 0.66907962129548 79.904 > 1 14 Br 0.41636597779948 0.37500000000000 0.66907962129548 79.904 > 1 15 Br 0.74969931113281 0.37500000000000 0.66907962129548 79.904 > 1 16 Br 0.08303264446615 0.87500000000000 0.66907962129548 79.904 > 1 17 Br 0.41636597779948 0.87500000000000 0.66907962129548 79.904 > 1 18 Br 0.74969931113281 0.87500000000000 0.66907962129548 79.904 > 1 19 Br 0.24969931113281 0.37500000000000 0.16425371203785 79.904 > 19 20 Br 0.58303264446615 0.37500000000000 0.16425371203785 79.904 > 19 21 Br 0.91636597779948 0.37500000000000 0.16425371203785 79.904 > 19 22 Br 0.24969931113281 0.87500000000000 0.16425371203785 79.904 > 19 23 Br 0.58303264446615 0.87500000000000 0.16425371203785 79.904 > 19 24 Br 0.91636597779948 0.87500000000000 0.16425371203785 79.904 > 19 25 Br 0.24969931113281 0.37500000000000 0.49758704537119 79.904 > 19 26 Br 0.58303264446615 0.37500000000000 0.49758704537119 79.904 > 19 27 Br 0.91636597779948 0.37500000000000 0.49758704537119 79.904 > 19 28 Br 0.24969931113281 0.87500000000000 0.49758704537119 79.904 > 19 29 Br 0.58303264446615 0.87500000000000 0.49758704537119 79.904 > 19 30 Br 0.91636597779948 0.87500000000000 0.49758704537119 79.904 > 19 31 Br 0.24969931113281 0.37500000000000 0.83092037870452 79.904 > 19 32 Br 0.58303264446615 0.37500000000000 0.83092037870452 79.904 > 19 33 Br 0.91636597779948 0.37500000000000 0.83092037870452 79.904 > 19 34 Br 0.24969931113281 0.87500000000000 0.83092037870452 79.904 > 19 35 Br 0.58303264446615 0.87500000000000 0.83092037870452 79.904 > 19 36 Br 0.91636597779948 0.87500000000000 0.83092037870452 79.904 > 19 37 Br 0.08363402220052 0.12500000000000 0.16907962129548 79.904 > 37 38 Br 0.41696735553385 0.12500000000000 0.16907962129548 79.904 > 37 39 Br 0.75030068886719 0.12500000000000 0.16907962129548 79.904 > 37 40 Br 0.08363402220052 0.62500000000000 0.16907962129548 79.904 > 37 41 Br 0.41696735553385 0.62500000000000 0.16907962129548 79.904 > 37 42 Br 0.75030068886719 0.62500000000000 0.16907962129548 79.904 > 37 43 Br 0.08363402220052 0.12500000000000 0.50241295462881 79.904 > 37 44 Br 0.41696735553385 0.12500000000000 0.50241295462881 79.904 > 37 45 Br 0.75030068886719 0.12500000000000 0.50241295462881 79.904 > 37 46 Br 0.08363402220052 0.62500000000000 0.50241295462881 79.904 > 37 47 Br 0.41696735553385 0.62500000000000 0.50241295462881 79.904 > 37 48 Br 0.75030068886719 0.62500000000000 0.50241295462881 79.904 > 37 49 Br 0.08363402220052 0.12500000000000 0.83574628796215 79.904 > 37 50 Br 0.41696735553385 0.12500000000000 0.83574628796215 79.904 > 37 51 Br 0.75030068886719 0.12500000000000 0.83574628796215 79.904 > 37 52 Br 0.08363402220052 0.62500000000000 0.83574628796215 79.904 > 37 53 Br 0.41696735553385 0.62500000000000 0.83574628796215 79.904 > 37 54 Br 0.75030068886719 0.62500000000000 0.83574628796215 79.904 > 37 55 Br 0.25030068886719 0.12500000000000 0.33092037870452 79.904 > 55 56 Br 0.58363402220052 0.12500000000000 0.33092037870452 79.904 > 55 57 Br 0.91696735553385 0.12500000000000 0.33092037870452 79.904 > 55 58 Br 0.25030068886719 0.62500000000000 0.33092037870452 79.904 > 55 59 Br 0.58363402220052 0.62500000000000 0.33092037870452 79.904 > 55 60 Br 0.91696735553385 0.62500000000000 0.33092037870452 79.904 > 55 61 Br 0.25030068886719 0.12500000000000 0.66425371203785 79.904 > 55 62 Br 0.58363402220052 0.12500000000000 0.66425371203785 79.904 > 55 63 Br 0.91696735553385 0.12500000000000 0.66425371203785 79.904 > 55 64 Br 0.25030068886719 0.62500000000000 0.66425371203785 79.904 > 55 65 Br 0.58363402220052 0.62500000000000 0.66425371203785 79.904 > 55 66 Br 0.91696735553385 0.62500000000000 0.66425371203785 79.904 > 55 67 Br 0.25030068886719 0.12500000000000 0.99758704537119 79.904 > 55 68 Br 0.58363402220052 0.12500000000000 0.99758704537119 79.904 > 55 69 Br 0.91696735553385 0.12500000000000 0.99758704537119 79.904 > 55 70 Br 0.25030068886719 0.62500000000000 0.99758704537119 79.904 > 55 71 Br 0.58363402220052 0.62500000000000 0.99758704537119 79.904 > 55 72 Br 0.91696735553385 0.62500000000000 0.99758704537119 79.904 > 55 73 H 0.17985378296078 0.37500000000000 0.09581173619038 1.008 > 73 74 H 0.51318711629412 0.37500000000000 0.09581173619038 1.008 > 73 75 H 0.84652044962745 0.37500000000000 0.09581173619038 1.008 > 73 76 H 0.17985378296078 0.87500000000000 0.09581173619038 1.008 > 73 77 H 0.51318711629412 0.87500000000000 0.09581173619038 1.008 > 73 78 H 0.84652044962745 0.87500000000000 0.09581173619038 1.008 > 73 79 H 0.17985378296078 0.37500000000000 0.42914506952372 1.008 > 73 80 H 0.51318711629412 0.37500000000000 0.42914506952372 1.008 > 73 81 H 0.84652044962745 0.37500000000000 0.42914506952372 1.008 > 73 82 H 0.17985378296078 0.87500000000000 0.42914506952372 1.008 > 73 83 H 0.51318711629412 0.87500000000000 0.42914506952372 1.008 > 73 84 H 0.84652044962745 0.87500000000000 0.42914506952372 1.008 > 73 85 H 0.17985378296078 0.37500000000000 0.76247840285705 1.008 > 73 86 H 0.51318711629412 0.37500000000000 0.76247840285705 1.008 > 73 87 H 0.84652044962745 0.37500000000000 0.76247840285705 1.008 > 73 88 H 0.17985378296078 0.87500000000000 0.76247840285705 1.008 > 73 89 H 0.51318711629412 0.87500000000000 0.76247840285705 1.008 > 73 90 H 0.84652044962745 0.87500000000000 0.76247840285705 1.008 > 73 91 H 0.32014621703922 0.12500000000000 0.26247840285705 1.008 > 91 92 H 0.65347955037255 0.12500000000000 0.26247840285705 1.008 > 91 93 H 0.98681288370588 0.12500000000000 0.26247840285705 1.008 > 91 94 H 0.32014621703922 0.62500000000000 0.26247840285705 1.008 > 91 95 H 0.65347955037255 0.62500000000000 0.26247840285705 1.008 > 91 96 H 0.98681288370588 0.62500000000000 0.26247840285705 1.008 > 91 97 H 0.32014621703922 0.12500000000000 0.59581173619038 1.008 > 91 98 H 0.65347955037255 0.12500000000000 0.59581173619038 1.008 > 91 99 H 0.98681288370588 0.12500000000000 0.59581173619038 1.008 > 91 100 H 0.32014621703922 0.62500000000000 0.59581173619038 1.008 > 91 101 H 0.65347955037255 0.62500000000000 0.59581173619038 1.008 > 91 102 H 0.98681288370588 0.62500000000000 0.59581173619038 1.008 > 91 103 H 0.32014621703922 0.12500000000000 0.92914506952372 1.008 > 91 104 H 0.65347955037255 0.12500000000000 0.92914506952372 1.008 > 91 105 H 0.98681288370588 0.12500000000000 0.92914506952372 1.008 > 91 106 H 0.32014621703922 0.62500000000000 0.92914506952372 1.008 > 91 107 H 0.65347955037255 0.62500000000000 0.92914506952372 1.008 > 91 108 H 0.98681288370588 0.62500000000000 0.92914506952372 1.008 > 91 109 H 0.15347955037255 0.12500000000000 0.23752159714295 1.008 > 109 110 H 0.48681288370588 0.12500000000000 0.23752159714295 1.008 > 109 111 H 0.82014621703922 0.12500000000000 0.23752159714295 1.008 > 109 112 H 0.15347955037255 0.62500000000000 0.23752159714295 1.008 > 109 113 H 0.48681288370588 0.62500000000000 0.23752159714295 1.008 > 109 114 H 0.82014621703922 0.62500000000000 0.23752159714295 1.008 > 109 115 H 0.15347955037255 0.12500000000000 0.57085493047628 1.008 > 109 116 H 0.48681288370588 0.12500000000000 0.57085493047628 1.008 > 109 117 H 0.82014621703922 0.12500000000000 0.57085493047628 1.008 > 109 118 H 0.15347955037255 0.62500000000000 0.57085493047628 1.008 > 109 119 H 0.48681288370588 0.62500000000000 0.57085493047628 1.008 > 109 120 H 0.82014621703922 0.62500000000000 0.57085493047628 1.008 > 109 121 H 0.15347955037255 0.12500000000000 0.90418826380962 1.008 > 109 122 H 0.48681288370588 0.12500000000000 0.90418826380962 1.008 > 109 123 H 0.82014621703922 0.12500000000000 0.90418826380962 1.008 > 109 124 H 0.15347955037255 0.62500000000000 0.90418826380962 1.008 > 109 125 H 0.48681288370588 0.62500000000000 0.90418826380962 1.008 > 109 126 H 0.82014621703922 0.62500000000000 0.90418826380962 1.008 > 109 127 H 0.01318711629412 0.37500000000000 0.07085493047628 1.008 > 127 128 H 0.34652044962745 0.37500000000000 0.07085493047628 1.008 > 127 129 H 0.67985378296078 0.37500000000000 0.07085493047628 1.008 > 127 130 H 0.01318711629412 0.87500000000000 0.07085493047628 1.008 > 127 131 H 0.34652044962745 0.87500000000000 0.07085493047628 1.008 > 127 132 H 0.67985378296078 0.87500000000000 0.07085493047628 1.008 > 127 133 H 0.01318711629412 0.37500000000000 0.40418826380962 1.008 > 127 134 H 0.34652044962745 0.37500000000000 0.40418826380962 1.008 > 127 135 H 0.67985378296078 0.37500000000000 0.40418826380962 1.008 > 127 136 H 0.01318711629412 0.87500000000000 0.40418826380962 1.008 > 127 137 H 0.34652044962745 0.87500000000000 0.40418826380962 1.008 > 127 138 H 0.67985378296078 0.87500000000000 0.40418826380962 1.008 > 127 139 H 0.01318711629412 0.37500000000000 0.73752159714295 1.008 > 127 140 H 0.34652044962745 0.37500000000000 0.73752159714295 1.008 > 127 141 H 0.67985378296078 0.37500000000000 0.73752159714295 1.008 > 127 142 H 0.01318711629412 0.87500000000000 0.73752159714295 1.008 > 127 143 H 0.34652044962745 0.87500000000000 0.73752159714295 1.008 > 127 144 H 0.67985378296078 0.87500000000000 0.73752159714295 1.008 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.7866182 0.0000000 0.0000000 0.0000000 2.5579246 0.0000000 0.0000000 0.0000000 3.4368626 -------------------------- Born effective charges -------------------------- 1 Br -1.3889858 0.0000000 0.0164235 0.0000000 -0.1010507 0.0000000 -0.0462867 0.0000000 -0.9335738 2 Br -1.3889858 0.0000000 -0.0164235 0.0000000 -0.1010507 0.0000000 0.0462867 0.0000000 -0.9335738 3 Br -1.3889858 0.0000000 -0.0164235 0.0000000 -0.1010507 0.0000000 0.0462867 0.0000000 -0.9335738 4 Br -1.3889858 0.0000000 0.0164235 0.0000000 -0.1010507 0.0000000 -0.0462867 0.0000000 -0.9335738 5 H 1.3889858 0.0000000 1.2335980 0.0000000 0.1010507 0.0000000 0.8968659 0.0000000 0.9335738 6 H 1.3889858 0.0000000 -1.2335980 0.0000000 0.1010507 0.0000000 -0.8968659 0.0000000 0.9335738 7 H 1.3889858 0.0000000 1.2335980 0.0000000 0.1010507 0.0000000 0.8968659 0.0000000 0.9335738 8 H 1.3889858 0.0000000 -1.2335980 0.0000000 0.1010507 0.0000000 -0.8968659 0.0000000 0.9335738 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) 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 ... [ 10 8 10 ] 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: 0.76, Number of G-points: 289, Lambda: 0.14 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/180) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 180 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 1.095 ( 0.000 0.000 0.000) 0.000 1.128 ( 0.000 0.000 0.000) 0.000 1.130 ( 0.000 0.000 0.000) 0.000 1.194 ( 0.000 0.000 0.000) 0.000 1.625 ( 0.000 0.000 0.000) 0.000 2.706 ( 0.000 0.000 0.000) 0.000 2.891 ( 0.000 0.000 0.000) 0.000 3.651 ( 0.000 0.000 0.000) 0.000 3.871 ( 0.000 0.000 0.000) 0.000 12.714 ( 0.000 0.000 0.000) 0.000 13.135 ( 0.000 0.000 0.000) 0.000 13.264 ( 0.000 0.000 0.000) 0.000 13.383 ( 0.000 0.000 0.000) 0.000 14.351 ( 0.000 0.000 0.000) 0.000 14.747 ( 0.000 0.000 0.000) 0.000 23.116 ( 0.000 0.000 0.000) 0.000 23.213 ( 0.000 0.000 0.000) 0.000 49.258 ( 0.000 0.000 0.000) 0.000 49.276 ( 0.000 0.000 0.000) 0.000 57.795 ( 0.000 0.000 0.000) 0.000 58.043 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/180) ======================= q-point: ( 0.10 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.211 ( 10.644 0.000 0.000) 10.644 0.353 ( 17.876 0.000 0.000) 17.876 0.459 ( 22.685 0.000 0.000) 22.685 1.118 ( -1.171 0.000 0.000) 1.171 1.169 ( 6.776 0.000 0.000) 6.776 1.179 ( 4.746 0.000 0.000) 4.746 1.206 ( 1.157 0.000 0.000) 1.157 1.613 ( -1.241 0.000 0.000) 1.241 2.777 ( 6.856 0.000 0.000) 6.856 3.651 ( 0.064 0.000 0.000) 0.064 3.848 ( -2.297 0.000 0.000) 2.297 4.026 ( -2.823 0.000 0.000) 2.823 12.747 ( 3.319 0.000 0.000) 3.319 13.138 ( 0.307 0.000 0.000) 0.307 13.628 ( 27.974 0.000 0.000) 27.974 13.667 ( 28.673 0.000 0.000) 28.673 14.329 ( -2.293 0.000 0.000) 2.293 14.697 ( -5.011 0.000 0.000) 5.011 22.895 ( -22.571 0.000 0.000) 22.571 22.993 ( -22.390 0.000 0.000) 22.390 49.768 ( 48.551 0.000 0.000) 48.551 57.805 ( 0.993 0.000 0.000) 0.993 57.919 ( -12.417 0.000 0.000) 12.417 58.194 ( -0.271 0.000 0.000) 0.271 ======================= Grid point 2 (3/180) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.411 ( 9.809 0.000 0.000) 9.809 0.688 ( 16.179 0.000 0.000) 16.179 0.864 ( 18.231 0.000 0.000) 18.231 1.086 ( -2.103 0.000 0.000) 2.103 1.236 ( 1.934 0.000 0.000) 1.934 1.284 ( 5.231 0.000 0.000) 5.231 1.317 ( 7.394 0.000 0.000) 7.394 1.578 ( -2.301 0.000 0.000) 2.301 2.945 ( 9.626 0.000 0.000) 9.626 3.659 ( 0.861 0.000 0.000) 0.861 3.785 ( -4.006 0.000 0.000) 4.006 3.957 ( -3.905 0.000 0.000) 3.905 12.839 ( 5.891 0.000 0.000) 5.891 13.149 ( 0.865 0.000 0.000) 0.865 14.265 ( -4.056 0.000 0.000) 4.056 14.410 ( 51.219 0.000 0.000) 51.219 14.468 ( 52.379 0.000 0.000) 52.379 14.561 ( -8.668 0.000 0.000) 8.668 22.249 ( -43.137 0.000 0.000) 43.137 22.353 ( -42.856 0.000 0.000) 42.856 51.042 ( 78.056 0.000 0.000) 78.056 57.562 ( -23.306 0.000 0.000) 23.306 57.847 ( 2.809 0.000 0.000) 2.809 58.185 ( -0.729 0.000 0.000) 0.729 ======================= Grid point 3 (4/180) ======================= q-point: ( 0.30 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.591 ( 8.566 0.000 0.000) 8.566 0.973 ( 12.768 0.000 0.000) 12.768 1.036 ( -3.105 0.000 0.000) 3.105 1.151 ( 10.976 0.000 0.000) 10.976 1.280 ( 2.543 0.000 0.000) 2.543 1.366 ( 3.120 0.000 0.000) 3.120 1.428 ( 3.684 0.000 0.000) 3.684 1.525 ( -3.032 0.000 0.000) 3.032 3.133 ( 9.440 0.000 0.000) 9.440 3.678 ( -1.254 0.000 0.000) 1.254 3.707 ( -1.692 0.000 0.000) 1.692 3.887 ( -3.122 0.000 0.000) 3.122 12.967 ( 6.988 0.000 0.000) 6.988 13.172 ( 1.392 0.000 0.000) 1.392 14.179 ( -4.554 0.000 0.000) 4.554 14.376 ( -9.817 0.000 0.000) 9.817 15.578 ( 67.312 0.000 0.000) 67.312 15.659 ( 68.456 0.000 0.000) 68.456 21.237 ( -59.929 0.000 0.000) 59.929 21.346 ( -59.673 0.000 0.000) 59.673 52.647 ( 82.851 0.000 0.000) 82.851 57.020 ( -32.130 0.000 0.000) 32.130 57.918 ( 4.310 0.000 0.000) 4.310 58.165 ( -1.328 0.000 0.000) 1.328 ======================= Grid point 4 (5/180) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.744 ( 7.105 0.000 0.000) 7.105 0.964 ( -4.272 0.000 0.000) 4.272 1.179 ( 8.241 0.000 0.000) 8.241 1.289 ( 3.294 0.000 0.000) 3.294 1.334 ( 3.017 0.000 0.000) 3.017 1.410 ( 1.708 0.000 0.000) 1.708 1.461 ( -0.050 0.000 0.000) 0.050 1.462 ( -3.361 0.000 0.000) 3.361 3.307 ( 8.299 0.000 0.000) 8.299 3.583 ( -5.941 0.000 0.000) 5.941 3.743 ( 2.714 0.000 0.000) 2.714 3.836 ( -2.186 0.000 0.000) 2.186 13.097 ( 5.874 0.000 0.000) 5.874 13.195 ( 0.656 0.000 0.000) 0.656 14.104 ( -2.598 0.000 0.000) 2.598 14.200 ( -7.646 0.000 0.000) 7.646 16.985 ( 75.809 0.000 0.000) 75.809 17.085 ( 76.585 0.000 0.000) 76.585 19.946 ( -71.557 0.000 0.000) 71.557 20.059 ( -71.493 0.000 0.000) 71.493 54.162 ( 70.834 0.000 0.000) 70.834 56.307 ( -41.358 0.000 0.000) 41.358 58.005 ( 4.389 0.000 0.000) 4.389 58.132 ( -2.090 0.000 0.000) 2.090 ======================= Grid point 5 (6/180) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.868 ( -5.625 0.000 0.000) 5.625 0.868 ( 5.625 0.000 0.000) 5.625 1.290 ( -2.983 0.000 0.000) 2.983 1.290 ( 2.983 0.000 0.000) 2.983 1.397 ( -3.321 0.000 0.000) 3.321 1.397 ( 3.321 0.000 0.000) 3.321 1.442 ( -1.528 0.000 0.000) 1.528 1.442 ( 1.528 0.000 0.000) 1.528 3.456 ( -7.042 0.000 0.000) 7.042 3.456 ( 7.042 0.000 0.000) 7.042 3.794 ( -2.348 0.000 0.000) 2.348 3.794 ( 2.348 0.000 0.000) 2.348 13.181 ( -2.481 0.000 0.000) 2.481 13.181 ( 2.481 0.000 0.000) 2.481 14.098 ( -2.436 0.000 0.000) 2.436 14.098 ( 2.436 0.000 0.000) 2.436 18.487 ( -77.060 0.000 0.000) 77.060 18.487 ( 77.060 0.000 0.000) 77.060 18.597 ( -77.368 0.000 0.000) 77.368 18.597 ( 77.368 0.000 0.000) 77.368 55.382 ( -54.385 0.000 0.000) 54.385 55.382 ( 54.385 0.000 0.000) 54.385 58.081 ( -3.253 0.000 0.000) 3.253 58.081 ( 3.253 0.000 0.000) 3.253 ======================= Grid point 11 (7/180) ======================= q-point: ( 0.00 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.218 ( 0.000 10.757 0.000) 10.757 0.220 ( 0.000 10.900 0.000) 10.900 0.323 ( 0.000 15.946 0.000) 15.946 1.075 ( 0.000 -2.007 0.000) 2.007 1.105 ( 0.000 -2.215 0.000) 2.215 1.134 ( 0.000 0.395 0.000) 0.395 1.194 ( 0.000 -0.025 0.000) 0.025 1.595 ( 0.000 -2.991 0.000) 2.991 2.713 ( 0.000 0.730 0.000) 0.730 2.884 ( 0.000 -0.663 0.000) 0.663 3.659 ( 0.000 0.796 0.000) 0.796 3.862 ( 0.000 -0.863 0.000) 0.863 12.791 ( 0.000 7.624 0.000) 7.624 13.182 ( 0.000 4.593 0.000) 4.593 13.271 ( 0.000 0.734 0.000) 0.734 13.380 ( 0.000 -0.309 0.000) 0.309 14.444 ( 0.000 -5.497 0.000) 5.497 14.670 ( 0.000 -7.684 0.000) 7.684 23.108 ( 0.000 -0.734 0.000) 0.734 23.198 ( 0.000 -1.465 0.000) 1.465 49.257 ( 0.000 -0.085 0.000) 0.085 49.274 ( 0.000 -0.218 0.000) 0.218 57.795 ( 0.000 0.001 0.000) 0.001 58.024 ( 0.000 -1.863 0.000) 1.863 ======================= Grid point 12 (8/180) ======================= q-point: ( 0.10 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.321 ( 7.043 8.768 0.000) 11.246 0.418 ( 15.182 5.878 0.000) 16.280 0.548 ( 18.592 8.152 0.000) 20.301 1.123 ( -1.015 0.439 0.000) 1.105 1.147 ( 6.769 -2.097 0.000) 7.087 1.156 ( 4.364 -2.099 0.000) 4.843 1.208 ( 1.585 0.021 0.000) 1.585 1.585 ( -0.964 -2.728 0.000) 2.893 2.782 ( 7.128 0.578 0.000) 7.152 3.657 ( -0.076 0.658 0.000) 0.663 3.667 ( 22.208 -25.002 0.000) 33.441 3.840 ( -2.246 -0.818 0.000) 2.390 12.822 ( 3.143 7.447 0.000) 8.083 13.186 ( 0.357 4.720 0.000) 4.734 13.600 ( 29.854 -1.548 0.000) 29.894 13.663 ( 28.639 -0.269 0.000) 28.641 14.331 ( -5.232 -1.662 0.000) 5.489 14.624 ( -4.569 -7.252 0.000) 8.571 22.887 ( -22.544 -0.709 0.000) 22.555 22.978 ( -22.365 -1.443 0.000) 22.412 49.779 ( 50.237 1.201 0.000) 50.252 54.676 ( 219.508 -212.384 0.000) 305.435 57.800 ( 0.522 -0.467 0.000) 0.701 57.905 ( -11.859 -1.315 0.000) 11.932 ======================= Grid point 13 (9/180) ======================= q-point: ( 0.20 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.471 ( 8.069 5.601 0.000) 9.823 0.721 ( 15.022 3.153 0.000) 15.349 0.909 ( 16.997 4.335 0.000) 17.541 1.095 ( -1.761 0.879 0.000) 1.968 1.220 ( 2.005 -1.566 0.000) 2.544 1.280 ( 5.214 -0.397 0.000) 5.229 1.292 ( 6.921 -2.442 0.000) 7.339 1.560 ( -1.470 -1.736 0.000) 2.274 2.956 ( 9.916 1.141 0.000) 9.981 3.662 ( 0.652 0.310 0.000) 0.722 3.779 ( -3.843 -0.620 0.000) 3.893 3.838 ( 1.581 -10.732 0.000) 10.847 12.909 ( 5.564 6.940 0.000) 8.895 13.198 ( 0.914 4.812 0.000) 4.899 14.225 ( -0.289 -3.752 0.000) 3.763 14.419 ( 47.856 0.531 0.000) 47.859 14.465 ( 52.116 -0.266 0.000) 52.117 14.500 ( -7.906 -6.074 0.000) 9.970 22.242 ( -43.080 -0.629 0.000) 43.084 22.339 ( -42.802 -1.372 0.000) 42.824 51.091 ( 80.028 5.058 0.000) 80.188 56.966 ( 56.004 -104.415 0.000) 118.486 57.565 ( -22.223 0.315 0.000) 22.225 57.827 ( 1.876 -1.864 0.000) 2.644 ======================= Grid point 14 (10/180) ======================= q-point: ( 0.30 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.625 ( 7.587 3.362 0.000) 8.299 0.969 ( 7.980 0.040 0.000) 7.980 1.069 ( 1.185 2.857 0.000) 3.093 1.179 ( 10.236 2.628 0.000) 10.568 1.258 ( 1.997 -2.031 0.000) 2.848 1.369 ( 3.591 0.063 0.000) 3.591 1.383 ( 2.004 -3.968 0.000) 4.446 1.535 ( -1.054 0.443 0.000) 1.143 3.149 ( 9.603 1.557 0.000) 9.729 3.677 ( -1.177 -0.010 0.000) 1.177 3.704 ( -1.659 -0.246 0.000) 1.677 3.832 ( -1.107 -5.138 0.000) 5.255 13.030 ( 6.576 6.193 0.000) 9.033 13.221 ( 1.380 4.828 0.000) 5.022 14.152 ( -4.192 -2.714 0.000) 4.994 14.331 ( -8.957 -4.485 0.000) 10.018 15.579 ( 67.301 0.140 0.000) 67.301 15.655 ( 68.376 -0.396 0.000) 68.377 21.232 ( -59.839 -0.489 0.000) 59.841 21.333 ( -59.588 -1.245 0.000) 59.601 52.727 ( 83.916 8.093 0.000) 84.306 57.047 ( -30.721 2.756 0.000) 30.844 57.622 ( 19.152 -50.338 0.000) 53.859 57.876 ( 2.858 -4.131 0.000) 5.023 ======================= Grid point 15 (11/180) ======================= q-point: ( 0.40 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.763 ( 6.491 1.915 0.000) 6.767 0.964 ( -3.634 0.118 0.000) 3.636 1.201 ( 7.308 2.008 0.000) 7.579 1.298 ( 2.185 -2.995 0.000) 3.708 1.303 ( 2.705 1.257 0.000) 2.983 1.382 ( -1.382 -4.400 0.000) 4.612 1.425 ( 2.430 0.852 0.000) 2.575 1.512 ( -1.602 1.693 0.000) 2.330 3.324 ( 8.259 1.662 0.000) 8.425 3.589 ( -5.537 0.626 0.000) 5.572 3.737 ( 2.448 -0.609 0.000) 2.523 3.810 ( -1.225 -2.591 0.000) 2.866 13.152 ( 5.510 5.403 0.000) 7.716 13.244 ( 0.640 4.762 0.000) 4.805 14.083 ( -2.385 -2.112 0.000) 3.186 14.170 ( -6.975 -2.975 0.000) 7.583 16.986 ( 75.742 0.074 0.000) 75.742 17.079 ( 76.463 -0.591 0.000) 76.466 19.943 ( -71.445 -0.297 0.000) 71.446 20.048 ( -71.379 -1.061 0.000) 71.387 54.252 ( 70.752 8.951 0.000) 71.316 56.363 ( -39.975 5.513 0.000) 40.353 57.861 ( 7.103 -25.902 0.000) 26.859 57.927 ( 1.989 -7.688 0.000) 7.942 ======================= Grid point 16 (12/180) ======================= q-point: (-0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.877 ( -5.187 0.946 0.000) 5.273 0.877 ( 5.187 0.946 0.000) 5.273 1.299 ( -2.687 0.418 0.000) 2.719 1.299 ( 2.687 0.418 0.000) 2.719 1.345 ( -2.430 -3.213 0.000) 4.028 1.345 ( 2.430 -3.213 0.000) 4.028 1.471 ( -2.379 1.501 0.000) 2.813 1.471 ( 2.379 1.501 0.000) 2.813 3.470 ( -6.753 1.326 0.000) 6.882 3.470 ( 6.753 1.326 0.000) 6.882 3.780 ( -1.864 -1.295 0.000) 2.269 3.780 ( 1.864 -1.295 0.000) 2.269 13.231 ( -2.320 4.872 0.000) 5.396 13.231 ( 2.320 4.872 0.000) 5.396 14.078 ( -2.211 -2.091 0.000) 3.043 14.078 ( 2.211 -2.091 0.000) 3.043 18.486 ( -76.953 -0.091 0.000) 76.953 18.486 ( 76.953 -0.091 0.000) 76.953 18.589 ( -77.237 -0.831 0.000) 77.242 18.589 ( 77.237 -0.831 0.000) 77.242 55.460 ( -53.449 7.844 0.000) 54.022 55.460 ( 53.449 7.844 0.000) 54.022 57.937 ( -1.262 -13.909 0.000) 13.967 57.937 ( 1.262 -13.909 0.000) 13.967 ======================= Grid point 22 (13/180) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.426 ( 0.000 10.068 0.000) 10.068 0.432 ( 0.000 10.252 0.000) 10.252 0.632 ( 0.000 14.915 0.000) 14.915 1.015 ( 0.000 -3.956 0.000) 3.956 1.041 ( 0.000 -4.245 0.000) 4.245 1.145 ( 0.000 0.667 0.000) 0.667 1.191 ( 0.000 -0.210 0.000) 0.210 1.506 ( 0.000 -5.913 0.000) 5.913 2.734 ( 0.000 1.335 0.000) 1.335 2.865 ( 0.000 -1.240 0.000) 1.240 3.682 ( 0.000 1.486 0.000) 1.486 3.838 ( 0.000 -1.578 0.000) 1.578 13.011 ( 0.000 14.101 0.000) 14.101 13.279 ( 0.000 1.974 0.000) 1.974 13.328 ( 0.000 7.994 0.000) 7.994 13.370 ( 0.000 -0.635 0.000) 0.635 14.287 ( 0.000 -10.009 0.000) 10.009 14.449 ( 0.000 -14.187 0.000) 14.187 23.091 ( 0.000 -0.881 0.000) 0.881 23.160 ( 0.000 -2.231 0.000) 2.231 49.256 ( 0.000 -0.091 0.000) 0.091 49.268 ( 0.000 -0.338 0.000) 0.338 57.798 ( 0.000 0.404 0.000) 0.404 57.973 ( 0.000 -3.038 0.000) 3.038 ======================= Grid point 23 (14/180) ======================= q-point: ( 0.10 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.508 ( 5.728 9.531 0.000) 11.120 0.562 ( 11.375 8.003 0.000) 13.908 0.749 ( 11.854 11.286 0.000) 16.367 1.086 ( 6.623 -4.019 0.000) 7.747 1.095 ( 4.667 -3.822 0.000) 6.032 1.138 ( -0.578 0.799 0.000) 0.986 1.204 ( 1.428 -0.378 0.000) 1.477 1.504 ( -0.116 -5.398 0.000) 5.399 2.805 ( 7.800 1.836 0.000) 8.013 3.272 ( 24.796 -14.178 0.000) 28.563 3.677 ( -0.447 1.260 0.000) 1.337 3.817 ( -2.087 -1.481 0.000) 2.559 13.036 ( 2.575 13.708 0.000) 13.948 13.321 ( 0.492 8.654 0.000) 8.668 13.586 ( 29.175 0.034 0.000) 29.175 13.656 ( 28.620 -0.367 0.000) 28.622 14.234 ( -3.796 -7.816 0.000) 8.689 14.415 ( -3.358 -13.434 0.000) 13.847 22.870 ( -22.472 -0.838 0.000) 22.488 22.940 ( -22.312 -2.207 0.000) 22.421 49.823 ( 55.614 3.510 0.000) 55.725 51.783 ( 186.983 -87.548 0.000) 206.463 57.790 ( -0.832 -0.473 0.000) 0.957 57.870 ( -10.294 -2.049 0.000) 10.496 ======================= Grid point 24 (15/180) ======================= q-point: ( 0.20 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.615 ( 5.381 8.308 0.000) 9.899 0.805 ( 12.302 5.055 0.000) 13.301 1.023 ( 14.126 6.725 0.000) 15.645 1.120 ( -0.735 1.532 0.000) 1.699 1.176 ( 2.393 -2.728 0.000) 3.629 1.221 ( 5.782 -4.682 0.000) 7.440 1.265 ( 4.973 -1.132 0.000) 5.101 1.508 ( 0.754 -3.491 0.000) 3.571 2.994 ( 10.618 2.796 0.000) 10.980 3.592 ( 9.205 -12.565 0.000) 15.576 3.671 ( 0.067 0.659 0.000) 0.663 3.762 ( -3.371 -1.092 0.000) 3.543 13.107 ( 4.525 12.603 0.000) 13.391 13.335 ( 0.924 8.675 0.000) 8.724 14.122 ( 0.202 -6.549 0.000) 6.552 14.324 ( -5.820 -11.384 0.000) 12.786 14.425 ( 48.219 0.075 0.000) 48.219 14.457 ( 52.052 -0.536 0.000) 52.055 22.228 ( -42.928 -0.708 0.000) 42.934 22.302 ( -42.684 -2.126 0.000) 42.737 51.254 ( 85.898 11.614 0.000) 86.679 54.795 ( 113.948 -100.423 0.000) 151.885 57.577 ( -19.186 0.895 0.000) 19.207 57.777 ( -0.794 -3.083 0.000) 3.184 ======================= Grid point 25 (16/180) ======================= q-point: ( 0.30 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.720 ( 5.333 5.910 0.000) 7.960 0.983 ( 3.800 1.345 0.000) 4.031 1.137 ( 4.129 3.746 0.000) 5.575 1.207 ( 1.144 -2.950 0.000) 3.164 1.246 ( 7.326 2.970 0.000) 7.905 1.287 ( 2.000 -4.570 0.000) 4.989 1.362 ( 4.340 -0.834 0.000) 4.420 1.531 ( 1.000 -0.980 0.000) 1.400 3.197 ( 9.885 3.280 0.000) 10.415 3.677 ( -1.029 0.028 0.000) 1.030 3.697 ( -1.542 -0.386 0.000) 1.590 3.700 ( 3.105 -7.665 0.000) 8.270 13.205 ( 5.300 11.023 0.000) 12.231 13.356 ( 1.231 8.471 0.000) 8.560 14.069 ( -3.165 -5.521 0.000) 6.364 14.199 ( -6.603 -8.617 0.000) 10.856 15.584 ( 67.300 0.359 0.000) 67.301 15.643 ( 68.154 -0.723 0.000) 68.158 21.221 ( -59.611 -0.490 0.000) 59.613 21.300 ( -59.392 -1.968 0.000) 59.424 52.977 ( 86.642 17.117 0.000) 88.316 56.392 ( 56.358 -67.029 0.000) 87.573 57.128 ( -26.746 5.317 0.000) 27.269 57.760 ( -1.207 -7.250 0.000) 7.349 ======================= Grid point 26 (17/180) ======================= q-point: ( 0.40 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.820 ( 4.863 3.721 0.000) 6.123 0.975 ( -2.658 1.038 0.000) 2.854 1.219 ( 1.223 -3.165 0.000) 3.393 1.261 ( 5.663 2.292 0.000) 6.109 1.266 ( -1.218 -5.433 0.000) 5.568 1.358 ( 1.983 2.386 0.000) 3.102 1.432 ( 3.078 -0.176 0.000) 3.083 1.529 ( -1.275 0.011 0.000) 1.275 3.372 ( 8.013 3.165 0.000) 8.615 3.607 ( -4.420 1.141 0.000) 4.565 3.720 ( 1.672 -1.107 0.000) 2.005 3.739 ( 1.099 -4.336 0.000) 4.473 13.303 ( 4.409 9.405 0.000) 10.388 13.376 ( 0.542 8.196 0.000) 8.214 14.018 ( -1.806 -4.464 0.000) 4.816 14.081 ( -5.133 -5.984 0.000) 7.884 16.989 ( 75.593 0.297 0.000) 75.594 17.062 ( 76.154 -1.040 0.000) 76.162 19.937 ( -71.173 -0.207 0.000) 71.173 20.019 ( -71.108 -1.722 0.000) 71.128 54.519 ( 70.062 17.861 0.000) 72.303 56.523 ( -35.970 10.428 0.000) 37.451 57.180 ( 27.686 -39.986 0.000) 48.635 57.711 ( -4.401 -13.438 0.000) 14.140 ======================= Grid point 27 (18/180) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.907 ( -4.060 2.106 0.000) 4.574 0.907 ( 4.060 2.106 0.000) 4.574 1.240 ( -1.244 -4.838 0.000) 4.996 1.240 ( 1.244 -4.838 0.000) 4.996 1.348 ( -2.742 2.119 0.000) 3.465 1.348 ( 2.742 2.119 0.000) 3.465 1.488 ( -2.637 0.135 0.000) 2.640 1.488 ( 2.637 0.135 0.000) 2.640 3.508 ( -5.912 2.406 0.000) 6.382 3.508 ( 5.912 2.406 0.000) 6.382 3.744 ( -0.580 -2.330 0.000) 2.401 3.744 ( 0.580 -2.330 0.000) 2.401 13.366 ( -1.854 8.359 0.000) 8.562 13.366 ( 1.854 8.359 0.000) 8.562 14.013 ( -1.593 -4.439 0.000) 4.716 14.013 ( 1.593 -4.439 0.000) 4.716 18.485 ( -76.702 0.083 0.000) 76.702 18.485 ( 76.702 0.083 0.000) 76.702 18.566 ( -76.918 -1.398 0.000) 76.931 18.566 ( 76.918 -1.398 0.000) 76.931 55.691 ( -50.504 15.065 0.000) 52.703 55.691 ( 50.504 15.065 0.000) 52.703 57.556 ( -12.464 -23.294 0.000) 26.419 57.556 ( 12.464 -23.294 0.000) 26.419 ======================= Grid point 33 (19/180) ======================= q-point: ( 0.00 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.617 ( 0.000 8.969 0.000) 8.969 0.627 ( 0.000 9.205 0.000) 9.205 0.902 ( 0.000 4.104 0.000) 4.104 0.930 ( 0.000 3.370 0.000) 3.370 0.937 ( 0.000 -6.130 0.000) 6.130 1.160 ( 0.000 0.747 0.000) 0.747 1.185 ( 0.000 -0.442 0.000) 0.442 1.360 ( 0.000 -8.680 0.000) 8.680 2.765 ( 0.000 1.716 0.000) 1.716 2.836 ( 0.000 -1.649 0.000) 1.649 3.717 ( 0.000 1.969 0.000) 1.969 3.801 ( 0.000 -2.033 0.000) 2.033 13.307 ( 0.000 1.296 0.000) 1.296 13.340 ( 0.000 18.450 0.000) 18.450 13.354 ( 0.000 -0.956 0.000) 0.956 13.535 ( 0.000 11.958 0.000) 11.958 14.056 ( 0.000 -12.775 0.000) 12.775 14.118 ( 0.000 -18.511 0.000) 18.511 23.079 ( 0.000 -0.221 0.000) 0.221 23.116 ( 0.000 -1.982 0.000) 1.982 49.255 ( 0.000 0.010 0.000) 0.010 49.261 ( 0.000 -0.314 0.000) 0.314 57.815 ( 0.000 1.317 0.000) 1.317 57.909 ( 0.000 -3.181 0.000) 3.181 ======================= Grid point 34 (20/180) ======================= q-point: ( 0.10 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.692 ( 5.868 8.747 0.000) 10.532 0.723 ( 8.783 7.993 0.000) 11.875 0.972 ( 6.943 6.166 0.000) 9.286 0.994 ( 6.300 -0.672 0.000) 6.336 1.000 ( 5.724 -5.558 0.000) 7.978 1.157 ( -0.221 0.998 0.000) 1.022 1.193 ( 0.935 -0.706 0.000) 1.171 1.371 ( 1.336 -7.869 0.000) 7.981 2.857 ( 9.256 3.375 0.000) 9.852 3.063 ( 17.483 -7.672 0.000) 19.092 3.707 ( -0.932 1.722 0.000) 1.959 3.783 ( -1.809 -1.876 0.000) 2.606 13.355 ( 1.542 17.817 0.000) 17.883 13.515 ( 3.114 9.643 0.000) 10.133 13.595 ( 27.359 0.725 0.000) 27.369 13.656 ( 26.375 1.147 0.000) 26.400 14.038 ( -1.068 -11.381 0.000) 11.431 14.101 ( -1.685 -17.624 0.000) 17.705 22.859 ( -22.379 -0.176 0.000) 22.380 22.897 ( -22.280 -1.980 0.000) 22.368 49.932 ( 66.033 7.906 0.000) 66.505 50.649 ( 121.663 -35.233 0.000) 126.662 57.786 ( -2.900 0.144 0.000) 2.904 57.829 ( -8.013 -1.927 0.000) 8.242 ======================= Grid point 35 (21/180) ======================= q-point: ( 0.20 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.788 ( 3.877 8.823 0.000) 9.637 0.913 ( 9.162 5.524 0.000) 10.698 1.106 ( 4.579 -6.373 0.000) 7.847 1.108 ( 3.860 -3.848 0.000) 5.451 1.157 ( 0.644 1.892 0.000) 1.999 1.167 ( 10.686 6.973 0.000) 12.760 1.236 ( 4.033 -1.754 0.000) 4.398 1.422 ( 3.822 -5.161 0.000) 6.422 3.070 ( 11.460 4.926 0.000) 12.474 3.364 ( 12.150 -10.034 0.000) 15.758 3.688 ( -0.780 1.013 0.000) 1.279 3.737 ( -2.639 -1.315 0.000) 2.948 13.397 ( 2.684 16.062 0.000) 16.285 13.533 ( 0.611 10.875 0.000) 10.892 13.962 ( -0.518 -9.379 0.000) 9.393 14.055 ( -2.935 -15.204 0.000) 15.484 14.427 ( 50.357 0.202 0.000) 50.357 14.445 ( 52.000 -0.614 0.000) 52.004 22.219 ( -42.747 -0.047 0.000) 42.747 22.260 ( -42.597 -1.960 0.000) 42.642 51.577 ( 95.574 21.499 0.000) 97.962 53.151 ( 120.594 -64.436 0.000) 136.730 57.603 ( -14.768 1.794 0.000) 14.876 57.711 ( -4.842 -3.340 0.000) 5.882 ======================= Grid point 36 (22/180) ======================= q-point: ( 0.30 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.854 ( 3.007 7.290 0.000) 7.886 1.022 ( 1.436 2.479 0.000) 2.865 1.143 ( 0.379 -3.269 0.000) 3.291 1.150 ( 0.563 -7.003 0.000) 7.025 1.213 ( 5.330 3.727 0.000) 6.504 1.334 ( 4.991 -2.016 0.000) 5.383 1.343 ( 6.577 4.557 0.000) 8.002 1.495 ( 2.773 -2.590 0.000) 3.795 3.280 ( 9.812 5.073 0.000) 11.046 3.543 ( 6.757 -7.750 0.000) 10.282 3.679 ( -0.974 0.131 0.000) 0.983 3.690 ( -1.332 -0.381 0.000) 1.385 13.455 ( 3.111 13.620 0.000) 13.970 13.546 ( 0.713 10.198 0.000) 10.223 13.932 ( -1.729 -8.137 0.000) 8.318 13.992 ( -3.339 -11.924 0.000) 12.383 15.594 ( 67.374 0.634 0.000) 67.377 15.627 ( 67.850 -0.894 0.000) 67.856 21.217 ( -59.357 0.147 0.000) 59.357 21.260 ( -59.224 -1.889 0.000) 59.254 53.424 ( 89.517 28.151 0.000) 93.839 55.120 ( 80.824 -57.942 0.000) 99.448 57.257 ( -20.879 7.427 0.000) 22.161 57.597 ( -7.145 -8.785 0.000) 11.324 ======================= Grid point 37 (23/180) ======================= q-point: ( 0.40 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.910 ( 2.783 5.193 0.000) 5.891 1.008 ( -1.917 2.329 0.000) 3.016 1.142 ( -0.277 -3.999 0.000) 4.009 1.147 ( -0.526 -6.243 0.000) 6.265 1.321 ( 4.935 3.081 0.000) 5.817 1.415 ( 1.007 3.037 0.000) 3.200 1.417 ( 3.575 -1.409 0.000) 3.843 1.514 ( -0.746 -1.485 0.000) 1.662 3.448 ( 7.285 4.329 0.000) 8.475 3.633 ( -2.843 1.464 0.000) 3.197 3.643 ( 3.711 -5.062 0.000) 6.276 3.694 ( 0.445 -1.432 0.000) 1.500 13.512 ( 2.586 11.201 0.000) 11.496 13.557 ( 0.256 9.557 0.000) 9.561 13.904 ( -1.032 -6.929 0.000) 7.006 13.933 ( -2.571 -8.790 0.000) 9.158 16.999 ( 75.489 0.677 0.000) 75.492 17.039 ( 75.798 -1.211 0.000) 75.808 19.938 ( -70.891 0.373 0.000) 70.892 19.983 ( -70.848 -1.742 0.000) 70.870 54.965 ( 67.433 26.724 0.000) 72.536 56.352 ( 47.556 -41.173 0.000) 62.903 56.771 ( -29.725 14.211 0.000) 32.947 57.410 ( -12.931 -16.294 0.000) 20.801 ======================= Grid point 38 (24/180) ======================= q-point: (-0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.962 ( -2.611 3.411 0.000) 4.296 0.962 ( 2.611 3.411 0.000) 4.296 1.139 ( -0.159 -5.099 0.000) 5.101 1.139 ( 0.159 -5.099 0.000) 5.101 1.396 ( -2.622 2.533 0.000) 3.646 1.396 ( 2.622 2.533 0.000) 3.646 1.477 ( -2.664 -1.173 0.000) 2.910 1.477 ( 2.664 -1.173 0.000) 2.911 3.563 ( -4.598 3.068 0.000) 5.528 3.563 ( 4.598 3.068 0.000) 5.528 3.690 ( -1.137 -2.992 0.000) 3.201 3.690 ( 1.137 -2.992 0.000) 3.201 13.550 ( -1.133 9.698 0.000) 9.764 13.550 ( 1.133 9.698 0.000) 9.764 13.899 ( -0.722 -6.935 0.000) 6.972 13.899 ( 0.722 -6.935 0.000) 6.972 18.491 ( -76.468 0.572 0.000) 76.470 18.491 ( 76.468 0.572 0.000) 76.470 18.536 ( -76.585 -1.510 0.000) 76.599 18.536 ( 76.585 -1.510 0.000) 76.599 56.054 ( -45.153 21.122 0.000) 49.849 56.054 ( 45.153 21.122 0.000) 49.849 57.048 ( -25.549 -26.703 0.000) 36.957 57.048 ( 25.549 -26.703 0.000) 36.957 ======================= Grid point 44 (25/180) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.782 ( 0.000 -7.515 0.000) 7.515 0.782 ( 0.000 7.515 0.000) 7.515 0.797 ( 0.000 -7.809 0.000) 7.809 0.797 ( 0.000 7.809 0.000) 7.809 1.161 ( 0.000 -11.172 0.000) 11.172 1.161 ( 0.000 11.172 0.000) 11.172 1.174 ( 0.000 -0.649 0.000) 0.649 1.174 ( 0.000 0.649 0.000) 0.649 2.800 ( 0.000 -1.822 0.000) 1.822 2.800 ( 0.000 1.822 0.000) 1.822 3.759 ( 0.000 -2.165 0.000) 2.165 3.759 ( 0.000 2.165 0.000) 2.165 13.332 ( 0.000 -1.201 0.000) 1.201 13.332 ( 0.000 1.201 0.000) 1.201 13.729 ( 0.000 -20.004 0.000) 20.004 13.729 ( 0.000 20.004 0.000) 20.004 13.791 ( 0.000 -13.414 0.000) 13.414 13.791 ( 0.000 13.414 0.000) 13.414 23.086 ( 0.000 -0.953 0.000) 0.953 23.086 ( 0.000 0.953 0.000) 0.953 49.256 ( 0.000 -0.176 0.000) 0.176 49.256 ( 0.000 0.176 0.000) 0.176 57.852 ( 0.000 -2.434 0.000) 2.434 57.852 ( 0.000 2.434 0.000) 2.434 ======================= Grid point 46 (26/180) ======================= q-point: ( 0.10 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.854 ( 6.155 -7.427 0.000) 9.646 0.854 ( 6.155 7.427 0.000) 9.646 0.874 ( 7.028 -7.020 0.000) 9.934 0.874 ( 7.028 7.020 0.000) 9.934 1.177 ( 0.342 -0.932 0.000) 0.993 1.177 ( 0.342 0.932 0.000) 0.993 1.193 ( 3.530 -9.939 0.000) 10.547 1.193 ( 3.530 9.939 0.000) 10.547 2.940 ( 12.253 -4.996 0.000) 13.233 2.940 ( 12.253 4.996 0.000) 13.233 3.744 ( -1.413 -1.951 0.000) 2.409 3.744 ( -1.413 1.951 0.000) 2.409 13.602 ( 24.968 -0.592 0.000) 24.975 13.602 ( 24.968 0.592 0.000) 24.975 13.729 ( 0.061 -19.176 0.000) 19.176 13.729 ( 0.061 19.176 0.000) 19.176 13.800 ( 3.180 -11.736 0.000) 12.159 13.800 ( 3.180 11.736 0.000) 12.159 22.867 ( -22.304 -0.980 0.000) 22.325 22.867 ( -22.304 0.980 0.000) 22.325 50.164 ( 85.242 -16.245 0.000) 86.776 50.164 ( 85.242 16.245 0.000) 86.776 57.798 ( -5.413 -1.123 0.000) 5.528 57.798 ( -5.413 1.123 0.000) 5.528 ======================= Grid point 48 (27/180) ======================= q-point: ( 0.20 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.959 ( 3.705 -8.083 0.000) 8.892 0.959 ( 3.705 8.083 0.000) 8.892 1.019 ( 6.211 -4.976 0.000) 7.958 1.019 ( 6.211 4.976 0.000) 7.958 1.198 ( 2.417 -2.035 0.000) 3.160 1.198 ( 2.417 2.035 0.000) 3.160 1.304 ( 7.262 -6.515 0.000) 9.756 1.304 ( 7.262 6.515 0.000) 9.756 3.192 ( 12.213 -7.298 0.000) 14.227 3.192 ( 12.213 7.298 0.000) 14.227 3.711 ( -1.733 -1.269 0.000) 2.148 3.711 ( -1.733 1.269 0.000) 2.148 13.731 ( 0.090 -16.904 0.000) 16.904 13.731 ( 0.090 16.904 0.000) 16.904 13.755 ( -0.075 -11.075 0.000) 11.075 13.755 ( -0.075 11.075 0.000) 11.075 14.434 ( 51.538 -0.497 0.000) 51.541 14.434 ( 51.538 0.497 0.000) 51.541 22.229 ( -42.617 -1.049 0.000) 42.630 22.229 ( -42.617 1.049 0.000) 42.630 52.153 ( 108.522 -37.645 0.000) 114.866 52.153 ( 108.522 37.645 0.000) 114.866 57.649 ( -9.728 -2.765 0.000) 10.113 57.649 ( -9.728 2.765 0.000) 10.113 ======================= Grid point 50 (28/180) ======================= q-point: ( 0.30 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.004 ( 1.341 -7.584 0.000) 7.701 1.004 ( 1.341 7.584 0.000) 7.701 1.078 ( 0.410 -3.129 0.000) 3.156 1.078 ( 0.410 3.129 0.000) 3.156 1.282 ( 5.402 -3.079 0.000) 6.218 1.282 ( 5.402 3.079 0.000) 6.218 1.429 ( 4.598 -3.908 0.000) 6.035 1.429 ( 4.598 3.908 0.000) 6.035 3.398 ( 8.914 -6.660 0.000) 11.127 3.398 ( 8.914 6.660 0.000) 11.127 3.683 ( -1.098 -0.270 0.000) 1.131 3.683 ( -1.098 0.270 0.000) 1.131 13.733 ( 0.108 -13.798 0.000) 13.799 13.733 ( 0.108 13.798 0.000) 13.799 13.750 ( -0.313 -9.932 0.000) 9.937 13.750 ( -0.313 9.932 0.000) 9.937 15.609 ( 67.563 -0.852 0.000) 67.569 15.609 ( 67.563 0.852 0.000) 67.569 21.229 ( -59.204 -1.126 0.000) 59.214 21.229 ( -59.204 1.126 0.000) 59.214 54.120 ( 89.473 -42.137 0.000) 98.898 54.120 ( 89.473 42.137 0.000) 98.898 57.420 ( -14.024 -8.728 0.000) 16.518 57.420 ( -14.024 8.728 0.000) 16.518 ======================= Grid point 52 (29/180) ======================= q-point: ( 0.40 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.023 ( 0.866 -6.077 0.000) 6.138 1.023 ( 0.866 6.077 0.000) 6.138 1.066 ( -1.187 -3.431 0.000) 3.631 1.066 ( -1.187 3.431 0.000) 3.631 1.377 ( 4.140 -2.461 0.000) 4.816 1.377 ( 4.140 2.461 0.000) 4.816 1.472 ( 0.017 -2.578 0.000) 2.578 1.472 ( 0.017 2.578 0.000) 2.578 3.542 ( 5.861 -4.999 0.000) 7.704 3.542 ( 5.861 4.999 0.000) 7.704 3.664 ( -1.125 -1.559 0.000) 1.922 3.664 ( -1.125 1.559 0.000) 1.922 13.735 ( 0.161 -10.793 0.000) 10.794 13.735 ( 0.161 10.793 0.000) 10.794 13.744 ( -0.286 -8.911 0.000) 8.915 13.744 ( -0.286 8.911 0.000) 8.915 17.016 ( 75.548 -1.053 0.000) 75.555 17.016 ( 75.548 1.053 0.000) 75.555 19.953 ( -70.758 -1.175 0.000) 70.768 19.953 ( -70.758 1.175 0.000) 70.768 55.584 ( 60.719 -35.149 0.000) 70.159 55.584 ( 60.719 35.149 0.000) 70.159 57.080 ( -21.787 -16.359 0.000) 27.245 57.080 ( -21.787 16.359 0.000) 27.245 ======================= Grid point 54 (30/180) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.042 ( -1.145 -4.525 0.000) 4.668 1.042 ( 1.145 -4.525 0.000) 4.668 1.042 ( -1.145 4.525 0.000) 4.668 1.042 ( 1.145 4.525 0.000) 4.668 1.444 ( -2.620 -2.130 0.000) 3.377 1.444 ( 2.620 -2.130 0.000) 3.377 1.444 ( -2.620 2.130 0.000) 3.377 1.444 ( 2.620 2.130 0.000) 3.377 3.627 ( -2.946 -3.253 0.000) 4.389 3.627 ( 2.946 -3.253 0.000) 4.389 3.627 ( -2.946 3.253 0.000) 4.389 3.627 ( 2.946 3.253 0.000) 4.389 13.739 ( -0.237 -8.982 0.000) 8.985 13.739 ( 0.237 -8.982 0.000) 8.985 13.739 ( -0.237 8.982 0.000) 8.985 13.739 ( 0.237 8.982 0.000) 8.985 18.509 ( -76.409 -1.160 0.000) 76.418 18.509 ( -76.409 1.160 0.000) 76.418 18.509 ( 76.409 -1.160 0.000) 76.418 18.509 ( 76.409 1.160 0.000) 76.418 56.522 ( -36.880 -25.384 0.000) 44.772 56.522 ( 36.880 -25.384 0.000) 44.772 56.522 ( -36.880 25.384 0.000) 44.772 56.522 ( 36.880 25.384 0.000) 44.772 ======================= Grid point 99 (31/180) ======================= q-point: ( 0.00 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.217 ( 0.000 0.000 11.037) 11.037 0.346 ( 0.000 0.000 17.446) 17.446 0.353 ( 0.000 0.000 17.731) 17.731 1.132 ( 0.000 0.000 3.519) 3.519 1.143 ( 0.000 0.000 1.253) 1.253 1.154 ( 0.000 0.000 2.516) 2.516 1.184 ( 0.000 0.000 -1.016) 1.016 1.612 ( 0.000 0.000 -1.282) 1.282 2.718 ( 0.000 0.000 1.294) 1.294 2.894 ( 0.000 0.000 0.330) 0.330 3.887 ( 0.000 0.000 1.550) 1.550 4.104 ( 0.000 0.000 -0.938) 0.938 12.741 ( 0.000 0.000 2.754) 2.754 13.165 ( 0.000 0.000 3.021) 3.021 13.306 ( 0.000 0.000 4.271) 4.271 13.419 ( 0.000 0.000 3.613) 3.613 14.300 ( 0.000 0.000 -5.259) 5.259 14.693 ( 0.000 0.000 -5.481) 5.481 23.054 ( 0.000 0.000 -6.293) 6.293 23.154 ( 0.000 0.000 -7.465) 7.465 49.295 ( 0.000 0.000 3.680) 3.680 49.310 ( 0.000 0.000 3.404) 3.404 58.247 ( 0.000 0.000 20.442) 20.442 62.033 ( 0.000 0.000 -5.882) 5.882 ======================= Grid point 100 (32/180) ======================= q-point: ( 0.10 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.301 ( 7.301 0.000 7.764) 10.658 0.437 ( 9.129 0.000 8.836) 12.705 0.588 ( 18.061 0.000 10.737) 21.012 1.129 ( -1.235 0.000 1.100) 1.654 1.179 ( 3.836 0.000 1.172) 4.011 1.197 ( 1.169 0.000 -0.916) 1.485 1.205 ( 5.655 0.000 2.502) 6.184 1.601 ( -1.209 0.000 -1.249) 1.739 2.779 ( 5.907 0.000 0.274) 5.913 3.318 ( 17.523 0.000 -18.989) 25.839 3.859 ( -2.291 0.000 1.857) 2.950 4.090 ( -2.573 0.000 1.334) 2.898 12.775 ( 3.424 0.000 2.860) 4.461 13.168 ( 0.412 0.000 3.121) 3.148 13.631 ( 29.962 0.000 1.789) 30.016 13.697 ( 28.178 0.000 3.175) 28.357 14.282 ( -1.761 0.000 -4.721) 5.039 14.649 ( -4.452 0.000 -4.914) 6.631 22.834 ( -22.346 0.000 -6.072) 23.157 22.929 ( -22.472 0.000 -6.773) 23.470 49.772 ( 45.831 0.000 0.570) 45.834 52.795 ( 186.332 0.000 -179.359) 258.629 58.118 ( -13.127 0.000 19.951) 23.882 61.033 ( -68.261 0.000 56.891) 88.861 ======================= Grid point 101 (33/180) ======================= q-point: ( 0.20 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.461 ( 8.538 0.000 4.725) 9.758 0.639 ( 10.927 0.000 -2.354) 11.178 0.954 ( 17.862 0.000 6.804) 19.114 1.097 ( -2.115 0.000 1.045) 2.359 1.227 ( 1.892 0.000 -0.969) 2.126 1.249 ( 3.154 0.000 -2.434) 3.984 1.345 ( 7.354 0.000 1.805) 7.572 1.566 ( -2.254 0.000 -1.169) 2.539 2.929 ( 8.950 0.000 -1.367) 9.054 3.519 ( 6.244 0.000 -11.375) 12.976 3.804 ( -3.470 0.000 2.171) 4.093 4.002 ( -5.736 0.000 2.290) 6.176 12.869 ( 6.072 0.000 3.147) 6.839 13.183 ( 1.097 0.000 3.447) 3.617 14.233 ( -3.222 0.000 -3.338) 4.639 14.430 ( 51.314 0.000 2.142) 51.359 14.487 ( 51.740 0.000 1.995) 51.778 14.527 ( -7.790 0.000 -3.460) 8.524 22.195 ( -42.696 0.000 -5.416) 43.038 22.292 ( -42.463 0.000 -6.161) 42.908 50.984 ( 74.818 0.000 -5.422) 75.014 55.226 ( 80.661 0.000 -137.495) 159.409 57.745 ( -24.783 0.000 18.029) 30.648 59.921 ( -46.173 0.000 61.140) 76.616 ======================= Grid point 102 (34/180) ======================= q-point: ( 0.30 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.622 ( 7.910 0.000 3.098) 8.495 0.855 ( 11.188 0.000 -8.360) 13.966 1.046 ( -3.067 0.000 1.083) 3.252 1.237 ( 10.013 0.000 5.013) 11.198 1.270 ( 2.517 0.000 -1.051) 2.727 1.301 ( 2.686 0.000 -4.709) 5.421 1.455 ( 3.416 0.000 1.218) 3.627 1.515 ( -2.996 0.000 -1.085) 3.187 3.111 ( 9.405 0.000 -2.078) 9.631 3.616 ( 3.918 0.000 -6.175) 7.313 3.720 ( -4.876 0.000 1.617) 5.138 3.894 ( -4.792 0.000 0.420) 4.810 13.002 ( 7.211 0.000 3.542) 8.034 13.211 ( 1.690 0.000 3.973) 4.318 14.163 ( -3.757 0.000 -1.685) 4.117 14.359 ( -8.983 0.000 -1.727) 9.148 15.593 ( 66.779 0.000 1.489) 66.796 15.665 ( 67.749 0.000 0.633) 67.752 21.194 ( -59.299 0.000 -4.359) 59.459 21.295 ( -59.061 0.000 -5.124) 59.283 52.543 ( 81.768 0.000 -9.792) 82.353 56.401 ( 45.028 0.000 -86.876) 97.852 57.173 ( -32.548 0.000 12.520) 34.873 59.149 ( -34.907 0.000 38.216) 51.759 ======================= Grid point 103 (35/180) ======================= q-point: ( 0.40 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.765 ( 6.716 0.000 2.144) 7.050 0.976 ( -4.154 0.000 1.235) 4.334 1.073 ( 10.947 0.000 -7.833) 13.461 1.324 ( 3.022 0.000 -1.074) 3.207 1.324 ( 1.403 0.000 -1.664) 2.177 1.367 ( 1.723 0.000 -0.847) 1.920 1.452 ( -3.355 0.000 -1.043) 3.513 1.471 ( -1.577 0.000 -0.124) 1.582 3.288 ( 8.694 0.000 -1.787) 8.876 3.585 ( -6.348 0.000 0.093) 6.349 3.711 ( 3.237 0.000 -3.472) 4.747 3.821 ( -2.906 0.000 -1.323) 3.193 13.136 ( 6.125 0.000 3.993) 7.311 13.239 ( 0.799 0.000 4.426) 4.497 14.101 ( -2.131 0.000 -0.402) 2.169 14.197 ( -7.164 0.000 -0.396) 7.175 16.987 ( 75.046 0.000 0.159) 75.046 17.077 ( 75.828 0.000 -0.812) 75.832 19.916 ( -70.792 0.000 -2.983) 70.854 20.021 ( -70.767 0.000 -3.794) 70.868 54.069 ( 72.974 0.000 -8.849) 73.509 56.347 ( -43.545 0.000 2.813) 43.636 57.246 ( 34.477 0.000 -47.530) 58.717 58.509 ( -31.629 0.000 10.537) 33.338 ======================= Grid point 104 (36/180) ======================= q-point: (-0.50 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.883 ( -5.394 0.000 1.565) 5.617 0.883 ( 5.394 0.000 1.565) 5.617 1.261 ( -7.587 0.000 -2.876) 8.113 1.261 ( 7.587 0.000 -2.876) 8.113 1.386 ( -3.335 0.000 -1.053) 3.498 1.386 ( 3.335 0.000 -1.053) 3.498 1.415 ( -3.464 0.000 -2.631) 4.350 1.415 ( 3.464 0.000 -2.631) 4.350 3.448 ( -7.617 0.000 -0.888) 7.668 3.448 ( 7.617 0.000 -0.888) 7.668 3.769 ( -2.690 0.000 -2.473) 3.654 3.769 ( 2.690 0.000 -2.473) 3.654 13.224 ( -2.639 0.000 4.405) 5.135 13.224 ( 2.639 0.000 4.405) 5.135 14.100 ( -2.437 0.000 0.081) 2.439 14.100 ( 2.437 0.000 0.081) 2.439 18.473 ( -76.219 0.000 -1.418) 76.232 18.473 ( 76.219 0.000 -1.418) 76.232 18.574 ( -76.578 0.000 -2.315) 76.613 18.574 ( 76.578 0.000 -2.315) 76.613 55.352 ( -58.319 0.000 -2.906) 58.392 55.352 ( 58.319 0.000 -2.906) 58.392 57.893 ( -31.979 0.000 -18.674) 37.032 57.893 ( 31.979 0.000 -18.674) 37.032 ======================= Grid point 110 (37/180) ======================= q-point: ( 0.00 0.12 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.252 ( 0.000 6.261 6.487) 9.015 0.412 ( 0.000 5.451 14.929) 15.893 0.500 ( 0.000 11.385 12.975) 17.262 1.112 ( 0.000 -1.921 3.470) 3.966 1.130 ( 0.000 -2.317 2.409) 3.343 1.147 ( 0.000 0.317 1.298) 1.336 1.184 ( 0.000 -0.016 -1.011) 1.011 1.585 ( 0.000 -2.699 -0.977) 2.870 2.722 ( 0.000 0.527 1.188) 1.300 2.888 ( 0.000 -0.638 0.357) 0.731 3.879 ( 0.000 -0.821 1.586) 1.786 3.926 ( 0.000 -10.399 10.397) 14.705 12.815 ( 0.000 7.340 2.474) 7.746 13.208 ( 0.000 4.326 2.742) 5.122 13.313 ( 0.000 0.730 4.264) 4.326 13.415 ( 0.000 -0.349 3.569) 3.586 14.305 ( 0.000 -1.730 -8.653) 8.825 14.621 ( 0.000 -7.152 -5.017) 8.736 23.046 ( 0.000 -0.713 -6.268) 6.308 23.133 ( 0.000 -1.762 -7.006) 7.224 49.294 ( 0.000 -0.079 3.687) 3.688 49.307 ( 0.000 -0.268 3.395) 3.406 58.231 ( 0.000 -1.504 20.738) 20.793 60.179 ( 0.000 -105.087 103.496) 147.495 ======================= Grid point 111 (38/180) ======================= q-point: ( 0.10 0.12 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.353 ( 8.248 5.467 3.690) 10.561 0.500 ( 7.022 5.371 8.765) 12.449 0.665 ( 15.336 7.106 9.639) 19.458 1.132 ( -0.980 0.211 0.939) 1.374 1.160 ( 3.615 -1.917 1.226) 4.271 1.179 ( 4.269 -1.864 1.778) 4.986 1.201 ( 2.585 -0.236 -0.204) 2.603 1.576 ( -0.902 -2.418 -0.929) 2.743 2.784 ( 6.151 0.579 0.284) 6.185 3.267 ( 19.208 -4.961 -16.112) 25.557 3.848 ( -2.120 -1.194 2.379) 3.403 3.957 ( 0.908 -9.295 7.435) 11.937 12.848 ( 3.303 7.235 2.646) 8.382 13.214 ( 0.493 4.486 2.878) 5.353 13.623 ( 29.723 -0.487 2.761) 29.855 13.694 ( 28.192 -0.283 3.153) 28.369 14.269 ( -2.680 -2.149 -5.690) 6.647 14.581 ( -4.041 -6.762 -4.436) 9.041 22.827 ( -22.316 -0.685 -6.044) 23.130 22.913 ( -22.290 -1.489 -6.733) 23.332 49.782 ( 47.377 1.099 0.486) 47.392 52.170 ( 184.039 -52.847 -121.875) 226.973 58.108 ( -12.561 -0.958 20.246) 23.845 59.901 ( -24.031 -76.938 93.156) 123.187 ======================= Grid point 112 (39/180) ======================= q-point: ( 0.20 0.12 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.511 ( 7.649 4.791 3.672) 9.744 0.674 ( 10.086 3.325 -2.292) 10.865 0.993 ( 16.311 3.695 6.386) 17.902 1.104 ( -1.606 0.773 0.916) 2.004 1.211 ( 1.697 -1.557 -0.915) 2.478 1.243 ( 3.385 -0.741 -2.400) 4.215 1.321 ( 6.670 -2.309 1.493) 7.214 1.554 ( -1.249 -1.278 -0.699) 1.918 2.940 ( 9.223 1.101 -1.402) 9.393 3.498 ( 7.161 -2.259 -11.749) 13.944 3.798 ( -3.247 -0.632 2.265) 4.009 3.929 ( -3.408 -6.291 4.472) 8.437 12.939 ( 5.804 6.842 3.048) 9.476 13.230 ( 1.182 4.635 3.268) 5.793 14.198 ( -1.246 -3.368 -2.840) 4.578 14.437 ( 49.358 0.459 1.947) 49.399 14.463 ( 8.393 -4.766 -2.263) 9.914 14.492 ( 36.440 -1.115 1.266) 36.479 22.189 ( -42.633 -0.596 -5.379) 42.975 22.278 ( -42.383 -1.316 -6.095) 42.839 51.029 ( 76.658 4.651 -5.789) 77.017 54.817 ( 93.480 -39.951 -121.055) 158.079 57.751 ( -23.724 0.624 18.276) 29.954 59.389 ( -26.814 -42.892 68.849) 85.434 ======================= Grid point 113 (40/180) ======================= q-point: ( 0.30 0.12 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.654 ( 7.036 3.072 2.806) 8.174 0.872 ( 9.908 1.713 -7.741) 12.689 1.060 ( -2.139 1.313 0.465) 2.552 1.242 ( 1.707 -2.116 -1.739) 3.227 1.259 ( 8.784 1.753 4.097) 9.850 1.305 ( 3.679 0.015 -3.304) 4.945 1.405 ( 1.397 -3.878 0.231) 4.129 1.536 ( -0.538 1.100 -0.062) 1.226 3.126 ( 9.559 1.498 -2.137) 9.909 3.607 ( 4.353 -1.079 -6.673) 8.040 3.717 ( -4.808 -0.277 1.615) 5.079 3.855 ( -3.500 -3.590 1.397) 5.205 13.065 ( 6.842 6.197 3.547) 9.889 13.259 ( 1.721 4.726 3.874) 6.349 14.139 ( -3.367 -2.409 -1.363) 4.358 14.318 ( -8.128 -4.087 -1.316) 9.192 15.594 ( 66.758 0.159 1.508) 66.776 15.662 ( 67.674 -0.334 0.696) 67.679 21.189 ( -59.205 -0.448 -4.313) 59.364 21.283 ( -58.967 -1.163 -5.037) 59.193 52.618 ( 82.809 7.525 -10.316) 83.787 56.178 ( 52.178 -22.595 -82.777) 100.425 57.199 ( -32.130 2.683 13.238) 34.853 58.870 ( -26.618 -24.538 40.810) 54.553 ======================= Grid point 114 (41/180) ======================= q-point: ( 0.40 0.12 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.783 ( 6.159 1.757 1.985) 6.705 0.969 ( -2.358 -0.405 0.160) 2.398 1.104 ( 8.840 2.738 -6.747) 11.453 1.277 ( 2.008 -3.133 -2.249) 4.348 1.337 ( 1.323 -0.630 -0.801) 1.670 1.374 ( 0.126 -0.189 0.464) 0.516 1.399 ( -0.083 -1.695 -1.814) 2.484 1.512 ( -2.398 1.757 -0.456) 3.008 3.304 ( 8.649 1.593 -1.859) 8.988 3.591 ( -5.936 0.589 0.046) 5.965 3.701 ( 3.198 -1.032 -3.727) 5.018 3.800 ( -2.269 -1.995 -0.875) 3.145 13.192 ( 5.772 5.462 4.054) 8.920 13.287 ( 0.825 4.743 4.412) 6.530 14.083 ( -1.906 -1.775 -0.047) 2.605 14.171 ( -6.505 -2.598 -0.003) 7.004 16.988 ( 74.986 0.093 0.182) 74.986 17.072 ( 75.715 -0.514 -0.733) 75.720 19.914 ( -70.682 -0.255 -2.935) 70.743 20.011 ( -70.651 -0.969 -3.699) 70.754 54.154 ( 72.974 8.452 -9.320) 74.050 56.397 ( -40.917 4.824 1.687) 41.235 57.103 ( 35.337 -14.135 -44.654) 58.673 58.339 ( -28.154 -15.756 11.856) 34.373 ======================= Grid point 115 (42/180) ======================= q-point: (-0.50 0.12 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.891 ( -4.902 0.814 1.423) 5.169 0.891 ( 4.902 0.814 1.423) 5.169 1.273 ( -6.696 0.929 -2.707) 7.282 1.273 ( 6.696 0.929 -2.707) 7.282 1.330 ( -2.216 -3.639 -1.472) 4.508 1.330 ( 2.216 -3.639 -1.472) 4.508 1.448 ( -3.718 1.465 -2.322) 4.622 1.448 ( 3.718 1.465 -2.322) 4.622 3.460 ( -7.339 1.264 -0.952) 7.508 3.460 ( 7.339 1.264 -0.952) 7.508 3.757 ( -2.423 -1.242 -2.417) 3.641 3.757 ( 2.423 -1.242 -2.417) 3.641 13.275 ( -2.454 4.919 4.456) 7.076 13.275 ( 2.454 4.919 4.456) 7.076 14.083 ( -2.223 -1.737 0.453) 2.857 14.083 ( 2.223 -1.737 0.453) 2.857 18.472 ( -76.120 -0.056 -1.379) 76.132 18.472 ( 76.120 -0.056 -1.379) 76.132 18.566 ( -76.452 -0.742 -2.223) 76.488 18.566 ( 76.452 -0.742 -2.223) 76.488 55.428 ( -57.500 7.575 -3.178) 58.084 55.428 ( 57.500 7.575 -3.178) 58.084 57.761 ( -31.436 -12.830 -17.560) 38.225 57.761 ( 31.436 -12.830 -17.560) 38.225 ======================= Grid point 121 (43/180) ======================= q-point: ( 0.00 0.25 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.426 ( 0.000 9.913 1.138) 9.978 0.547 ( 0.000 7.534 10.737) 13.117 0.741 ( 0.000 12.296 9.181) 15.346 1.056 ( 0.000 -3.656 3.866) 5.321 1.062 ( 0.000 -4.504 2.004) 4.930 1.154 ( 0.000 0.446 0.961) 1.059 1.183 ( 0.000 -0.118 -0.874) 0.882 1.505 ( 0.000 -5.322 -0.071) 5.323 2.741 ( 0.000 1.298 0.905) 1.583 2.869 ( 0.000 -1.195 0.435) 1.271 3.797 ( 0.000 -3.103 8.359) 8.916 3.856 ( 0.000 -1.452 1.731) 2.260 13.025 ( 0.000 13.356 1.506) 13.440 13.314 ( 0.000 3.518 3.184) 4.745 13.355 ( 0.000 6.086 3.090) 6.825 13.405 ( 0.000 -0.698 3.455) 3.525 14.204 ( 0.000 -8.062 -7.124) 10.759 14.415 ( 0.000 -13.247 -3.616) 13.731 23.029 ( 0.000 -0.877 -6.233) 6.294 23.092 ( 0.000 -2.238 -6.852) 7.208 49.293 ( 0.000 -0.092 3.695) 3.697 49.301 ( 0.000 -0.282 3.385) 3.397 58.194 ( 0.000 -1.980 21.929) 22.018 58.821 ( 0.000 -38.646 78.553) 87.545 ======================= Grid point 122 (44/180) ======================= q-point: ( 0.10 0.25 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.503 ( 7.066 8.888 -0.135) 11.356 0.626 ( 5.912 6.891 7.213) 11.596 0.841 ( 10.385 9.873 7.716) 16.275 1.102 ( 3.624 -3.887 0.995) 5.406 1.111 ( 4.520 -3.491 2.002) 6.052 1.150 ( 0.144 0.174 1.222) 1.243 1.195 ( 1.402 -0.392 -0.805) 1.664 1.505 ( 0.032 -4.753 0.034) 4.754 2.806 ( 6.781 1.696 0.159) 6.991 3.143 ( 18.625 -6.701 -8.558) 21.565 3.798 ( -0.139 -3.106 7.162) 7.808 3.845 ( -1.136 -2.253 3.213) 4.085 13.055 ( 2.914 13.182 1.909) 13.635 13.342 ( 0.679 8.236 2.193) 8.550 13.620 ( 28.602 0.282 3.507) 28.818 13.686 ( 28.220 -0.472 3.012) 28.384 14.177 ( -1.952 -7.008 -5.216) 8.951 14.386 ( -2.873 -12.530 -3.076) 13.218 22.811 ( -22.234 -0.828 -5.998) 23.043 22.875 ( -22.091 -2.154 -6.613) 23.160 49.822 ( 52.237 3.133 0.083) 52.331 51.138 ( 147.312 -43.992 -45.909) 160.449 58.086 ( -10.989 -1.008 21.409) 24.086 58.768 ( -5.400 -36.251 73.214) 81.875 ======================= Grid point 123 (45/180) ======================= q-point: ( 0.20 0.25 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.638 ( 5.876 7.623 1.875) 9.806 0.763 ( 8.248 5.338 -2.190) 10.066 1.083 ( 9.591 4.483 4.116) 11.359 1.131 ( 2.804 2.313 1.563) 3.957 1.165 ( 2.023 -2.972 -1.131) 3.769 1.215 ( 3.627 -2.341 -0.821) 4.394 1.260 ( 4.806 -3.265 -0.127) 5.812 1.515 ( 1.220 -2.675 0.501) 2.982 2.976 ( 9.892 2.589 -1.630) 10.354 3.419 ( 9.839 -5.781 -10.563) 15.550 3.779 ( -2.139 -1.372 3.192) 4.080 3.811 ( -2.100 -4.218 5.682) 7.382 13.133 ( 4.934 12.309 2.651) 13.524 13.361 ( 1.274 8.307 2.713) 8.831 14.102 ( -0.110 -6.188 -2.066) 6.524 14.303 ( -3.915 -10.567 -2.058) 11.456 14.444 ( 49.187 0.277 2.098) 49.232 14.480 ( 50.568 -0.516 2.337) 50.624 22.175 ( -42.468 -0.682 -5.309) 42.804 22.243 ( -42.220 -2.015 -5.907) 42.678 51.177 ( 82.080 10.459 -7.181) 83.055 53.782 ( 112.657 -57.705 -75.388) 147.326 57.773 ( -20.808 1.785 19.243) 28.399 58.611 ( -10.756 -30.664 58.506) 66.925 ======================= Grid point 124 (46/180) ======================= q-point: ( 0.30 0.25 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.741 ( 4.964 5.485 2.092) 7.688 0.919 ( 6.731 2.845 -6.108) 9.524 1.098 ( 0.091 2.475 -1.233) 2.766 1.189 ( 0.789 -3.074 -2.015) 3.759 1.259 ( 1.919 -3.351 -1.560) 4.164 1.328 ( 2.509 -2.994 -1.886) 4.338 1.329 ( 7.598 3.041 3.608) 8.944 1.544 ( 1.089 -0.332 0.824) 1.405 3.171 ( 9.844 3.080 -2.388) 10.587 3.564 ( 5.804 -3.425 -7.434) 10.034 3.711 ( -4.436 -0.372 1.659) 4.751 3.776 ( -1.481 -3.602 3.220) 5.053 13.239 ( 5.689 10.913 3.439) 12.778 13.391 ( 1.686 8.213 3.519) 9.093 14.065 ( -2.293 -4.972 -0.462) 5.494 14.198 ( -5.804 -7.939 -0.211) 9.836 15.599 ( 66.734 0.362 1.531) 66.753 15.652 ( 67.469 -0.614 0.871) 67.478 21.179 ( -58.969 -0.450 -4.221) 59.122 21.252 ( -58.754 -1.831 -4.807) 58.978 52.848 ( 85.493 15.632 -12.182) 87.760 55.521 ( 69.291 -41.273 -64.568) 103.314 57.282 ( -29.483 5.678 14.228) 33.225 58.345 ( -16.677 -24.827 37.166) 47.706 ======================= Grid point 125 (47/180) ======================= q-point: ( 0.40 0.25 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.835 ( 4.659 3.434 1.537) 5.989 0.971 ( -1.228 0.754 -0.607) 1.564 1.167 ( 6.508 2.977 -5.626) 9.104 1.207 ( 1.555 -3.303 -2.346) 4.340 1.265 ( -0.920 -5.221 -0.474) 5.323 1.379 ( 2.476 -0.111 -3.087) 3.959 1.403 ( 0.315 1.536 0.806) 1.763 1.532 ( -2.420 0.274 -0.259) 2.449 3.351 ( 8.413 2.999 -2.096) 9.174 3.608 ( -4.635 1.033 -0.172) 4.752 3.666 ( 3.268 -2.497 -4.173) 5.859 3.751 ( -1.189 -2.599 0.185) 2.863 13.343 ( 4.710 9.403 4.111) 11.291 13.419 ( 0.840 8.078 4.285) 9.183 14.027 ( -1.311 -3.900 0.899) 4.211 14.092 ( -4.706 -5.368 1.027) 7.213 16.991 ( 74.855 0.303 0.216) 74.856 17.057 ( 75.426 -0.907 -0.517) 75.433 19.909 ( -70.413 -0.164 -2.839) 70.471 19.985 ( -70.375 -1.573 -3.450) 70.477 54.405 ( 72.606 16.638 -10.924) 75.284 56.485 ( -5.481 -3.564 -17.045) 18.256 56.742 ( 11.070 -13.859 -18.450) 25.593 57.953 ( -23.727 -21.148 11.838) 33.917 ======================= Grid point 126 (48/180) ======================= q-point: (-0.50 0.25 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.918 ( -3.694 1.882 1.046) 4.275 0.918 ( 3.694 1.882 1.046) 4.275 1.232 ( -1.722 -4.607 -0.887) 4.997 1.232 ( 1.722 -4.607 -0.887) 4.997 1.318 ( -6.451 2.085 -2.942) 7.390 1.318 ( 6.451 2.085 -2.942) 7.390 1.463 ( -4.184 0.050 -2.493) 4.871 1.463 ( 4.184 0.050 -2.493) 4.871 3.497 ( -6.543 2.291 -1.133) 7.025 3.497 ( 6.543 2.291 -1.133) 7.025 3.722 ( -2.071 -2.231 -2.257) 3.789 3.722 ( 2.071 -2.231 -2.257) 3.789 13.410 ( -1.928 8.350 4.501) 9.680 13.410 ( 1.928 8.350 4.501) 9.680 14.028 ( -1.627 -3.867 1.421) 4.430 14.028 ( 1.627 -3.867 1.421) 4.430 18.472 ( -75.887 0.113 -1.305) 75.898 18.472 ( 75.887 0.113 -1.305) 75.898 18.546 ( -76.142 -1.251 -1.979) 76.178 18.546 ( 76.142 -1.251 -1.979) 76.178 55.649 ( -54.983 14.473 -4.048) 57.000 55.649 ( 54.983 14.473 -4.048) 57.000 57.409 ( -32.463 -21.608 -14.722) 41.683 57.409 ( 32.463 -21.608 -14.722) 41.683 ======================= Grid point 132 (49/180) ======================= q-point: ( 0.00 0.38 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.624 ( 0.000 9.590 0.181) 9.592 0.700 ( 0.000 7.586 7.783) 10.868 0.951 ( 0.000 -6.522 1.340) 6.658 0.957 ( 0.000 -1.315 5.033) 5.202 0.989 ( 0.000 7.507 5.674) 9.410 1.164 ( 0.000 0.486 0.452) 0.664 1.179 ( 0.000 -0.264 -0.550) 0.610 1.374 ( 0.000 -7.765 1.414) 7.893 2.772 ( 0.000 1.707 0.771) 1.873 2.841 ( 0.000 -1.594 0.548) 1.686 3.773 ( 0.000 0.181 4.831) 4.835 3.823 ( 0.000 -1.720 2.106) 2.720 13.305 ( 0.000 9.186 0.043) 9.186 13.381 ( 0.000 9.605 3.980) 10.397 13.387 ( 0.000 -1.036 3.296) 3.455 13.544 ( 0.000 11.289 0.973) 11.331 14.000 ( 0.000 -12.078 -4.781) 12.990 14.109 ( 0.000 -16.800 -1.452) 16.862 23.016 ( 0.000 -0.271 -6.270) 6.276 23.050 ( 0.000 -1.876 -6.658) 6.918 49.291 ( 0.000 -0.014 3.676) 3.676 49.296 ( 0.000 -0.234 3.489) 3.497 58.165 ( 0.000 -0.577 25.015) 25.021 58.346 ( 0.000 -13.343 47.559) 49.395 ======================= Grid point 133 (50/180) ======================= q-point: ( 0.10 0.38 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.687 ( 5.970 9.158 -1.064) 10.984 0.767 ( 5.264 7.077 5.438) 10.362 1.002 ( 4.629 -6.122 0.111) 7.676 1.016 ( 5.356 -3.078 3.518) 7.109 1.045 ( 5.891 7.540 5.190) 10.886 1.161 ( -0.058 0.820 0.471) 0.948 1.185 ( 0.696 -0.580 -0.640) 1.109 1.388 ( 1.621 -6.877 1.587) 7.241 2.853 ( 8.061 2.996 -0.321) 8.605 3.020 ( 14.335 -5.454 -3.526) 15.737 3.767 ( -0.602 -0.168 5.016) 5.055 3.809 ( -1.480 -1.650 2.494) 3.336 13.358 ( 2.480 16.593 0.329) 16.781 13.530 ( 2.175 9.909 1.494) 10.255 13.631 ( 26.577 0.688 3.598) 26.828 13.681 ( 26.673 0.391 2.507) 26.793 13.998 ( 0.454 -10.690 -3.424) 11.234 14.095 ( -1.231 -16.012 -0.947) 16.087 22.799 ( -22.127 -0.218 -6.022) 22.933 22.833 ( -22.018 -1.866 -6.396) 23.004 49.918 ( 61.371 6.780 -1.188) 61.756 50.469 ( 104.852 -24.280 -14.929) 108.657 58.078 ( -8.756 0.613 24.367) 25.900 58.301 ( -4.543 -13.931 45.618) 47.914 ======================= Grid point 134 (51/180) ======================= q-point: ( 0.20 0.38 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.802 ( 4.434 8.492 0.688) 9.605 0.877 ( 6.290 5.909 -2.049) 8.870 1.091 ( 3.360 -4.391 -1.740) 5.796 1.110 ( 3.066 -5.337 0.176) 6.158 1.144 ( 1.099 1.122 0.361) 1.612 1.211 ( 2.730 -1.565 -1.616) 3.537 1.237 ( 9.272 5.414 4.214) 11.535 1.446 ( 4.254 -4.144 2.012) 6.271 3.045 ( 10.708 4.373 -2.318) 11.796 3.284 ( 11.583 -7.146 -6.637) 15.143 3.749 ( -1.154 -0.855 4.621) 4.839 3.767 ( -2.781 -1.232 2.813) 4.143 13.414 ( 3.347 15.395 1.708) 15.847 13.550 ( 0.996 10.317 1.766) 10.515 13.951 ( 0.290 -8.894 -1.068) 8.962 14.053 ( -1.917 -14.097 -0.263) 14.229 14.450 ( 50.294 0.324 2.381) 50.351 14.469 ( 51.157 -0.574 2.447) 51.218 22.166 ( -42.269 -0.073 -5.300) 42.600 22.204 ( -42.107 -1.831 -5.649) 42.524 51.463 ( 90.839 18.650 -10.661) 93.345 52.714 ( 112.980 -46.657 -37.522) 127.864 57.829 ( -16.737 3.971 21.707) 27.697 58.167 ( -9.386 -15.412 39.065) 43.031 ======================= Grid point 135 (52/180) ======================= q-point: ( 0.30 0.38 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.866 ( 2.716 6.845 1.235) 7.467 0.982 ( 3.381 3.417 -4.208) 6.388 1.118 ( 0.172 -3.658 -2.398) 4.377 1.149 ( 1.946 -2.679 -1.691) 3.718 1.164 ( 1.265 -0.502 -1.135) 1.773 1.277 ( 3.926 -2.523 -4.385) 6.404 1.402 ( 5.972 3.780 3.620) 7.941 1.522 ( 2.516 -1.853 1.737) 3.575 3.248 ( 9.859 4.610 -3.003) 11.290 3.470 ( 7.805 -5.708 -6.046) 11.404 3.705 ( -3.370 -0.112 1.815) 3.830 3.726 ( -1.144 -1.491 2.958) 3.504 13.484 ( 3.685 13.197 2.924) 14.010 13.573 ( 1.308 9.677 2.761) 10.148 13.941 ( -0.837 -7.435 0.838) 7.529 14.006 ( -2.649 -11.074 1.308) 11.461 15.609 ( 66.780 0.588 1.488) 66.800 15.638 ( 67.195 -0.769 1.110) 67.209 21.175 ( -58.706 0.135 -4.184) 58.855 21.215 ( -58.571 -1.750 -4.518) 58.771 53.250 ( 88.473 24.879 -16.385) 93.354 54.645 ( 83.838 -43.707 -40.937) 103.029 57.426 ( -24.761 8.770 15.758) 30.632 57.926 ( -15.645 -17.330 26.661) 35.439 ======================= Grid point 136 (53/180) ======================= q-point: ( 0.40 0.38 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.918 ( 2.710 4.809 0.865) 5.588 1.000 ( -0.858 2.191 -0.893) 2.517 1.121 ( 0.373 -4.225 -1.725) 4.579 1.153 ( -0.699 -5.540 0.142) 5.586 1.245 ( 5.974 3.495 -5.607) 8.908 1.358 ( 4.419 -1.797 -4.783) 6.755 1.446 ( -1.355 2.417 1.241) 3.036 1.524 ( -2.285 -1.071 0.131) 2.527 3.422 ( 7.777 4.030 -2.547) 9.122 3.595 ( 4.979 -3.903 -4.166) 7.575 3.637 ( -3.653 1.247 0.151) 3.863 3.705 ( -1.189 -2.036 0.431) 2.397 13.551 ( 2.978 10.962 3.874) 12.002 13.595 ( 0.722 9.220 3.844) 10.016 13.926 ( -0.574 -6.284 2.151) 6.667 13.957 ( -2.244 -8.115 2.346) 8.740 17.001 ( 74.771 0.631 0.184) 74.774 17.037 ( 75.087 -1.065 -0.231) 75.095 19.910 ( -70.138 0.362 -2.798) 70.194 19.952 ( -70.109 -1.595 -3.142) 70.198 54.814 ( 70.815 24.269 -14.251) 76.203 56.003 ( 56.480 -32.240 -30.017) 71.627 56.848 ( -34.840 13.507 6.169) 37.872 57.538 ( -24.774 -20.022 8.824) 33.053 ======================= Grid point 137 (54/180) ======================= q-point: (-0.50 0.38 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.968 ( -2.257 3.152 0.548) 3.915 0.968 ( 2.257 3.152 0.548) 3.915 1.135 ( -0.985 -4.874 -0.445) 4.992 1.135 ( 0.985 -4.874 -0.445) 4.992 1.367 ( -5.826 2.568 -2.903) 6.998 1.367 ( 5.826 2.568 -2.903) 6.998 1.451 ( -4.643 -1.249 -2.666) 5.498 1.451 ( 4.643 -1.249 -2.666) 5.498 3.549 ( -5.340 2.920 -1.402) 6.246 3.549 ( 5.340 2.920 -1.402) 6.246 3.670 ( -2.612 -2.857 -2.013) 4.363 3.670 ( 2.612 -2.857 -2.013) 4.363 13.593 ( -1.141 9.510 4.301) 10.500 13.593 ( 1.141 9.510 4.301) 10.500 13.926 ( -0.771 -6.352 2.626) 6.917 13.926 ( 0.771 -6.352 2.626) 6.917 18.478 ( -75.675 0.548 -1.291) 75.688 18.478 ( 75.675 0.548 -1.291) 75.688 18.519 ( -75.814 -1.359 -1.671) 75.844 18.519 ( 75.814 -1.359 -1.671) 75.844 55.997 ( -50.643 20.134 -5.641) 54.790 55.997 ( 50.643 20.134 -5.641) 54.790 56.935 ( -37.584 -24.975 -11.244) 46.506 56.935 ( 37.584 -24.975 -11.244) 46.506 ======================= Grid point 143 (55/180) ======================= q-point: ( 0.00 -0.50 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.803 ( 0.000 -8.166 0.603) 8.189 0.803 ( 0.000 8.166 0.603) 8.189 0.844 ( 0.000 -6.575 5.877) 8.819 0.844 ( 0.000 6.575 5.877) 8.819 1.171 ( 0.000 -0.927 0.151) 0.939 1.171 ( 0.000 0.927 0.151) 0.939 1.199 ( 0.000 -9.360 3.229) 9.901 1.199 ( 0.000 9.360 3.229) 9.901 2.807 ( 0.000 -1.780 0.671) 1.902 2.807 ( 0.000 1.780 0.671) 1.902 3.791 ( 0.000 -1.423 2.970) 3.294 3.791 ( 0.000 1.423 2.970) 3.294 13.363 ( 0.000 -1.406 3.006) 3.319 13.363 ( 0.000 1.406 3.006) 3.319 13.708 ( 0.000 -17.394 -1.668) 17.474 13.708 ( 0.000 17.394 -1.668) 17.474 13.792 ( 0.000 -13.789 -0.030) 13.789 13.792 ( 0.000 13.789 -0.030) 13.789 23.022 ( 0.000 -0.848 -6.426) 6.482 23.022 ( 0.000 0.848 -6.426) 6.482 49.292 ( 0.000 -0.120 3.606) 3.608 49.292 ( 0.000 0.120 3.606) 3.608 58.189 ( 0.000 -3.656 32.115) 32.323 58.189 ( 0.000 3.656 32.115) 32.323 ======================= Grid point 145 (56/180) ======================= q-point: ( 0.10 -0.50 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.859 ( 5.352 -7.883 -0.658) 9.551 0.859 ( 5.352 7.883 -0.658) 9.551 0.903 ( 4.898 -6.288 4.108) 8.967 0.903 ( 4.898 6.288 4.108) 8.967 1.170 ( -0.009 -1.112 -0.170) 1.125 1.170 ( -0.009 1.112 -0.170) 1.125 1.234 ( 3.873 -8.222 3.471) 9.729 1.234 ( 3.873 8.222 3.471) 9.729 2.925 ( 10.505 -4.168 -1.344) 11.382 2.925 ( 10.505 4.168 -1.344) 11.382 3.779 ( -1.146 -1.203 3.243) 3.644 3.779 ( -1.146 1.203 3.243) 3.644 13.619 ( 21.347 -3.309 1.161) 21.633 13.619 ( 21.347 3.309 1.161) 21.633 13.721 ( 2.838 -11.461 -0.121) 11.808 13.721 ( 2.838 11.461 -0.121) 11.808 13.811 ( 4.736 -8.233 0.986) 9.549 13.811 ( 4.736 8.233 0.986) 9.549 22.805 ( -22.040 -0.880 -6.165) 22.903 22.805 ( -22.040 0.880 -6.165) 22.903 50.109 ( 77.320 -12.950 -4.742) 78.540 50.109 ( 77.320 12.950 -4.742) 78.540 58.127 ( -6.370 -4.784 31.111) 32.115 58.127 ( -6.370 4.784 31.111) 32.115 ======================= Grid point 147 (57/180) ======================= q-point: ( 0.20 -0.50 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.967 ( 3.915 -7.318 -0.079) 8.300 0.967 ( 3.915 7.318 -0.079) 8.300 0.993 ( 4.419 -4.894 -1.446) 6.750 0.993 ( 4.419 4.894 -1.446) 6.750 1.176 ( 0.941 -1.717 -1.228) 2.311 1.176 ( 0.941 1.717 -1.228) 2.311 1.350 ( 7.326 -5.423 3.474) 9.755 1.350 ( 7.326 5.423 3.474) 9.755 3.150 ( 11.462 -6.077 -3.802) 13.519 3.150 ( 11.462 6.077 -3.802) 13.519 3.748 ( -1.954 -0.563 3.289) 3.867 3.748 ( -1.954 0.563 3.289) 3.867 13.713 ( 0.692 -9.240 -0.878) 9.308 13.713 ( 0.692 9.240 -0.878) 9.308 13.786 ( 0.881 -6.620 2.149) 7.016 13.786 ( 0.881 6.620 2.149) 7.016 14.458 ( 50.994 -0.505 2.486) 51.057 14.458 ( 50.994 0.505 2.486) 51.057 22.175 ( -42.125 -0.956 -5.418) 42.483 22.175 ( -42.125 0.956 -5.418) 42.483 51.947 ( 102.243 -30.630 -18.820) 108.379 51.947 ( 102.243 30.630 -18.820) 108.379 57.943 ( -12.481 -7.880 27.328) 31.060 57.943 ( -12.481 7.881 27.328) 31.060 ======================= Grid point 149 (58/180) ======================= q-point: ( 0.30 -0.50 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.005 ( 0.924 -6.663 0.071) 6.727 1.005 ( 0.924 6.663 0.071) 6.728 1.057 ( 1.441 -3.533 -2.407) 4.511 1.057 ( 1.440 3.533 -2.407) 4.511 1.221 ( 3.729 -3.056 -4.152) 6.363 1.221 ( 3.729 3.056 -4.152) 6.363 1.472 ( 4.113 -3.114 2.692) 5.819 1.472 ( 4.113 3.114 2.692) 5.819 3.353 ( 9.244 -5.728 -4.174) 11.648 3.353 ( 9.244 5.728 -4.174) 11.648 3.708 ( -2.050 -0.451 2.150) 3.005 3.708 ( -2.050 0.451 2.150) 3.005 13.729 ( 1.002 -4.675 0.687) 4.831 13.729 ( 1.002 4.675 0.687) 4.831 13.797 ( 0.215 -2.173 3.549) 4.167 13.797 ( 0.215 2.173 3.549) 4.167 15.622 ( 66.941 -0.752 1.340) 66.959 15.622 ( 66.941 0.752 1.340) 66.959 21.187 ( -58.546 -1.038 -4.283) 58.712 21.187 ( -58.546 1.038 -4.283) 58.712 53.849 ( 89.242 -35.214 -24.942) 99.128 53.849 ( 89.242 35.215 -24.942) 99.128 57.635 ( -19.488 -12.280 19.285) 30.041 57.635 ( -19.488 12.280 19.285) 30.041 ======================= Grid point 151 (59/180) ======================= q-point: ( 0.40 -0.50 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.021 ( 0.941 -5.027 -0.271) 5.121 1.021 ( 0.941 5.027 -0.271) 5.121 1.061 ( -0.587 -3.253 -0.548) 3.351 1.061 ( -0.587 3.253 -0.548) 3.351 1.310 ( 5.189 -2.903 -5.265) 7.942 1.310 ( 5.189 2.903 -5.265) 7.942 1.492 ( -1.954 -2.047 0.653) 2.904 1.492 ( -1.954 2.047 0.653) 2.904 3.508 ( 6.618 -4.494 -3.254) 8.636 3.508 ( 6.618 4.494 -3.254) 8.636 3.668 ( -2.256 -1.711 0.211) 2.839 3.668 ( -2.256 1.711 0.211) 2.839 13.751 ( 1.285 -2.642 2.354) 3.765 13.751 ( 1.285 2.642 2.354) 3.765 13.793 ( -0.564 -0.870 4.143) 4.271 13.793 ( -0.564 0.870 4.143) 4.271 17.017 ( 74.841 -0.943 0.030) 74.847 17.017 ( 74.841 0.943 0.030) 74.847 19.924 ( -70.012 -1.085 -2.897) 70.080 19.924 ( -70.012 1.085 -2.897) 70.080 55.365 ( 66.054 -30.493 -20.307) 75.534 55.365 ( 66.054 30.493 -20.307) 75.534 57.162 ( -29.742 -17.496 6.695) 35.150 57.162 ( -29.741 17.496 6.695) 35.150 ======================= Grid point 153 (60/180) ======================= q-point: (-0.50 -0.50 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.043 ( -1.062 -4.268 0.033) 4.398 1.043 ( 0.994 -4.264 0.033) 4.378 1.043 ( -0.994 4.264 0.033) 4.378 1.043 ( 1.062 4.268 0.033) 4.398 1.415 ( -5.220 -2.180 -2.804) 6.314 1.415 ( -4.194 1.529 -2.804) 5.272 1.415 ( 4.194 -1.529 -2.804) 5.272 1.415 ( 5.220 2.180 -2.804) 6.314 3.610 ( -3.922 -3.098 -1.714) 5.283 3.610 ( 3.879 -3.084 -1.714) 5.244 3.610 ( -3.879 3.084 -1.714) 5.244 3.610 ( 3.922 3.098 -1.714) 5.283 13.776 ( -0.276 -8.544 3.671) 9.303 13.776 ( 0.127 -8.543 3.671) 9.299 13.776 ( -0.127 8.543 3.671) 9.299 13.776 ( 0.276 8.544 3.671) 9.303 18.495 ( -75.651 -1.059 -1.414) 75.672 18.495 ( -75.651 1.059 -1.414) 75.672 18.495 ( 75.651 -1.059 -1.414) 75.672 18.495 ( 75.651 1.059 -1.414) 75.672 56.441 ( -45.003 -23.890 -8.064) 51.585 56.441 ( 11.314 -9.819 -8.064) 17.013 56.441 ( -11.314 9.819 -8.064) 17.013 56.441 ( 45.003 23.890 -8.064) 51.586 ======================= Grid point 198 (61/180) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.425 ( 0.000 0.000 10.379) 10.379 0.667 ( 0.000 0.000 15.531) 15.531 0.678 ( 0.000 0.000 15.576) 15.576 1.154 ( 0.000 0.000 -2.087) 2.087 1.178 ( 0.000 0.000 2.331) 2.331 1.216 ( 0.000 0.000 4.714) 4.714 1.216 ( 0.000 0.000 3.663) 3.663 1.576 ( 0.000 0.000 -2.439) 2.439 2.753 ( 0.000 0.000 2.227) 2.227 2.901 ( 0.000 0.000 0.364) 0.364 3.925 ( 0.000 0.000 2.174) 2.174 4.079 ( 0.000 0.000 -1.484) 1.484 12.822 ( 0.000 0.000 5.645) 5.645 13.252 ( 0.000 0.000 5.944) 5.944 13.420 ( 0.000 0.000 7.154) 7.154 13.515 ( 0.000 0.000 5.995) 5.995 14.153 ( 0.000 0.000 -9.750) 9.750 14.542 ( 0.000 0.000 -9.892) 9.892 22.886 ( 0.000 0.000 -10.510) 10.510 22.957 ( 0.000 0.000 -12.265) 12.265 49.391 ( 0.000 0.000 5.913) 5.913 49.400 ( 0.000 0.000 5.530) 5.530 58.789 ( 0.000 0.000 33.971) 33.971 61.868 ( 0.000 0.000 -10.961) 10.961 ======================= Grid point 199 (62/180) ======================= q-point: ( 0.10 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.470 ( 4.321 0.000 9.132) 10.103 0.655 ( -0.440 0.000 12.553) 12.560 0.810 ( 11.552 0.000 11.349) 16.194 1.149 ( -0.708 0.000 -0.323) 0.778 1.181 ( 0.530 0.000 0.505) 0.731 1.208 ( -0.012 0.000 1.652) 1.653 1.269 ( 4.424 0.000 3.716) 5.778 1.565 ( -1.124 0.000 -2.384) 2.636 2.792 ( 3.992 0.000 1.163) 4.159 3.074 ( 13.003 0.000 -7.525) 15.023 3.905 ( -1.754 0.000 2.607) 3.142 4.082 ( -0.925 0.000 -1.492) 1.755 12.859 ( 3.704 0.000 5.820) 6.899 13.258 ( 0.692 0.000 6.109) 6.148 13.709 ( 28.708 0.000 5.839) 29.296 13.783 ( 27.110 0.000 5.395) 27.642 14.150 ( -0.357 0.000 -8.860) 8.867 14.513 ( -2.986 0.000 -8.977) 9.460 22.672 ( -21.740 0.000 -10.137) 23.987 22.744 ( -21.630 0.000 -11.676) 24.580 49.795 ( 39.759 0.000 1.940) 39.806 50.818 ( 117.631 0.000 -50.455) 127.995 58.642 ( -14.986 0.000 32.630) 35.907 61.459 ( -37.822 0.000 1.512) 37.852 ======================= Grid point 200 (63/180) ======================= q-point: ( 0.20 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.577 ( 6.280 0.000 6.868) 9.306 0.652 ( 0.792 0.000 4.022) 4.099 1.079 ( 14.464 0.000 5.641) 15.525 1.123 ( -1.901 0.000 1.401) 2.361 1.201 ( -0.752 0.000 -2.453) 2.565 1.202 ( 1.574 0.000 -1.334) 2.064 1.375 ( 5.701 0.000 1.206) 5.828 1.533 ( -2.130 0.000 -2.249) 3.098 2.905 ( 7.304 0.000 -0.872) 7.356 3.300 ( 9.764 0.000 -10.402) 14.267 3.856 ( -3.581 0.000 2.779) 4.532 4.016 ( -5.624 0.000 -0.686) 5.666 12.960 ( 6.539 0.000 6.274) 9.063 13.281 ( 1.674 0.000 6.615) 6.823 14.137 ( -1.009 0.000 -6.574) 6.651 14.429 ( -5.469 0.000 -6.601) 8.573 14.494 ( 50.573 0.000 4.301) 50.755 14.543 ( 49.886 0.000 3.647) 50.019 22.051 ( -41.506 0.000 -9.023) 42.475 22.127 ( -41.221 0.000 -10.369) 42.505 50.867 ( 67.590 0.000 -5.674) 67.827 53.065 ( 103.497 0.000 -84.145) 133.387 58.208 ( -29.419 0.000 28.249) 40.785 60.570 ( -50.231 0.000 11.940) 51.631 ======================= Grid point 201 (64/180) ======================= q-point: ( 0.30 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.703 ( 6.449 0.000 4.981) 8.149 0.722 ( 7.097 0.000 -4.204) 8.249 1.076 ( -2.879 0.000 1.931) 3.467 1.187 ( 0.175 0.000 -5.658) 5.661 1.241 ( 2.387 0.000 -1.872) 3.033 1.317 ( 8.247 0.000 1.839) 8.450 1.458 ( 2.083 0.000 -1.055) 2.335 1.484 ( -2.901 0.000 -2.108) 3.586 3.066 ( 8.928 0.000 -2.307) 9.221 3.464 ( 7.256 0.000 -9.006) 11.565 3.756 ( -6.762 0.000 1.719) 6.978 3.893 ( -6.101 0.000 -0.583) 6.128 13.103 ( 7.745 0.000 6.847) 10.338 13.322 ( 2.366 0.000 7.338) 7.710 14.110 ( -1.601 0.000 -3.802) 4.126 14.307 ( -6.736 0.000 -3.707) 7.689 15.634 ( 65.179 0.000 2.630) 65.232 15.683 ( 65.787 0.000 1.233) 65.798 21.078 ( -57.614 0.000 -7.247) 58.068 21.159 ( -57.383 0.000 -8.534) 58.014 52.323 ( 79.174 0.000 -11.408) 79.992 54.805 ( 76.938 0.000 -74.208) 106.894 57.503 ( -42.524 0.000 19.940) 46.967 59.559 ( -53.060 0.000 6.089) 53.408 ======================= Grid point 202 (65/180) ======================= q-point: ( 0.40 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.823 ( 5.786 0.000 3.671) 6.852 0.925 ( 12.940 0.000 -6.696) 14.570 1.011 ( -3.833 0.000 2.303) 4.471 1.227 ( 4.051 0.000 -5.943) 7.192 1.294 ( 3.012 0.000 -2.016) 3.624 1.362 ( -3.864 0.000 -1.947) 4.326 1.422 ( -3.331 0.000 -2.028) 3.900 1.447 ( -3.044 0.000 -2.150) 3.727 3.245 ( 9.335 0.000 -2.467) 9.655 3.567 ( -1.066 0.000 -3.559) 3.715 3.626 ( -1.629 0.000 -3.445) 3.811 3.790 ( -4.703 0.000 -1.973) 5.100 13.248 ( 6.661 0.000 7.402) 9.957 13.360 ( 1.097 0.000 7.876) 7.952 14.083 ( -0.803 0.000 -1.550) 1.746 14.180 ( -5.839 0.000 -1.411) 6.007 16.991 ( 72.963 0.000 0.266) 72.964 17.056 ( 73.786 0.000 -1.243) 73.797 19.837 ( -68.758 0.000 -4.963) 68.937 19.920 ( -68.808 0.000 -6.279) 69.094 53.867 ( 77.335 0.000 -10.715) 78.074 56.084 ( 40.788 0.000 -43.096) 59.337 56.623 ( -32.381 0.000 -1.734) 32.428 58.504 ( -55.290 0.000 -9.880) 56.166 ======================= Grid point 203 (66/180) ======================= q-point: (-0.50 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.927 ( -4.827 0.000 2.826) 5.593 0.927 ( 4.827 0.000 2.826) 5.593 1.182 ( -11.944 0.000 -5.197) 13.025 1.182 ( 11.944 0.000 -5.197) 13.025 1.349 ( -6.163 0.000 -3.907) 7.297 1.349 ( 6.163 0.000 -3.907) 7.297 1.356 ( -3.359 0.000 -2.021) 3.920 1.356 ( 3.359 0.000 -2.021) 3.920 3.424 ( -8.838 0.000 -1.512) 8.966 3.424 ( 8.838 0.000 -1.512) 8.966 3.701 ( -4.613 0.000 -4.506) 6.449 3.701 ( 4.613 0.000 -4.506) 6.449 13.345 ( -2.957 0.000 7.845) 8.384 13.345 ( 2.957 0.000 7.845) 8.384 14.096 ( -2.487 0.000 -0.608) 2.560 14.096 ( 2.487 0.000 -0.608) 2.560 18.435 ( -73.978 0.000 -2.377) 74.016 18.435 ( 73.978 0.000 -2.377) 74.016 18.513 ( -74.453 0.000 -3.785) 74.549 18.513 ( 74.453 0.000 -3.785) 74.549 55.284 ( -66.860 0.000 -3.538) 66.954 55.284 ( 66.860 0.000 -3.538) 66.954 57.404 ( -57.368 0.000 -30.372) 64.911 57.404 ( 57.368 0.000 -30.372) 64.911 ======================= Grid point 209 (67/180) ======================= q-point: ( 0.00 0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.421 ( 0.000 1.130 9.677) 9.743 0.706 ( 0.000 2.745 14.619) 14.875 0.760 ( 0.000 7.798 13.247) 15.372 1.153 ( 0.000 -0.228 -2.032) 2.045 1.172 ( 0.000 -0.701 2.346) 2.448 1.190 ( 0.000 -2.402 3.376) 4.143 1.205 ( 0.000 -0.880 4.735) 4.816 1.558 ( 0.000 -1.790 -1.779) 2.524 2.756 ( 0.000 0.359 2.197) 2.226 2.896 ( 0.000 -0.549 0.431) 0.698 3.917 ( 0.000 -0.736 2.213) 2.332 4.019 ( 0.000 -5.034 1.439) 5.236 12.888 ( 0.000 6.516 5.098) 8.274 13.288 ( 0.000 3.553 5.409) 6.471 13.427 ( 0.000 0.718 7.151) 7.187 13.510 ( 0.000 -0.483 5.890) 5.910 14.131 ( 0.000 -2.424 -9.906) 10.198 14.482 ( 0.000 -5.932 -9.109) 10.870 22.879 ( 0.000 -0.652 -10.463) 10.483 22.942 ( 0.000 -1.355 -12.011) 12.087 49.391 ( 0.000 -0.061 5.928) 5.929 49.397 ( 0.000 -0.231 5.595) 5.600 58.778 ( 0.000 -0.925 34.129) 34.141 61.198 ( 0.000 -56.106 19.669) 59.453 ======================= Grid point 210 (68/180) ======================= q-point: ( 0.10 0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.469 ( 4.817 1.114 7.675) 9.130 0.710 ( -0.626 4.327 11.872) 12.651 0.864 ( 10.507 5.250 10.197) 15.554 1.150 ( -0.625 -0.008 -0.377) 0.730 1.176 ( 0.619 -0.595 0.371) 0.935 1.190 ( 0.026 -1.766 1.626) 2.401 1.249 ( 4.136 -1.836 3.639) 5.807 1.550 ( -0.765 -1.482 -1.714) 2.391 2.797 ( 4.183 0.526 1.128) 4.364 3.058 ( 12.555 -1.601 -6.670) 14.307 3.898 ( -1.690 -0.693 2.670) 3.235 4.026 ( -0.411 -4.794 0.872) 4.890 12.925 ( 3.721 6.566 5.359) 9.256 13.296 ( 0.854 3.806 5.645) 6.861 13.710 ( 28.291 0.145 6.000) 28.921 13.778 ( 27.103 -0.449 5.244) 27.609 14.128 ( -0.130 -2.255 -8.659) 8.949 14.457 ( -2.535 -5.512 -8.159) 10.167 22.666 ( -21.701 -0.614 -10.084) 23.937 22.731 ( -21.541 -1.262 -11.492) 24.447 49.803 ( 40.963 0.881 1.836) 41.014 50.702 ( 110.879 -10.623 -41.276) 118.789 58.637 ( -14.445 -0.400 32.775) 35.819 60.911 ( -27.462 -47.049 22.393) 58.900 ======================= Grid point 211 (69/180) ======================= q-point: ( 0.20 0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.589 ( 6.905 1.748 4.170) 8.254 0.697 ( 0.029 3.932 5.059) 6.407 1.107 ( 10.038 2.155 4.448) 11.189 1.130 ( 1.401 1.121 1.889) 2.605 1.183 ( -0.708 -1.718 -2.091) 2.797 1.199 ( 1.794 -0.278 -1.527) 2.372 1.344 ( 4.617 -2.957 0.787) 5.539 1.533 ( -0.826 -0.160 -1.471) 1.695 2.914 ( 7.528 0.942 -0.978) 7.650 3.282 ( 9.950 -1.748 -9.996) 14.211 3.850 ( -3.488 -0.536 2.789) 4.498 3.975 ( -4.699 -3.642 0.630) 5.979 13.026 ( 6.430 6.472 5.996) 10.917 13.323 ( 1.863 4.118 6.267) 7.727 14.113 ( -0.319 -2.389 -5.909) 6.381 14.380 ( -3.475 -4.736 -5.792) 8.249 14.498 ( 50.184 0.353 4.202) 50.361 14.545 ( 48.624 0.062 3.647) 48.761 22.046 ( -41.431 -0.504 -8.957) 42.391 22.115 ( -41.129 -1.105 -10.216) 42.393 50.904 ( 69.099 3.697 -6.210) 69.476 52.896 ( 104.115 -16.139 -75.806) 129.796 58.218 ( -28.470 1.041 28.319) 40.170 60.222 ( -41.225 -31.220 21.182) 55.882 ======================= Grid point 212 (70/180) ======================= q-point: ( 0.30 0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.725 ( 6.597 2.246 3.394) 7.751 0.745 ( 5.876 2.208 -3.227) 7.058 1.081 ( -2.577 0.497 1.593) 3.070 1.170 ( 0.044 -1.666 -5.134) 5.398 1.235 ( 2.482 -0.589 -2.252) 3.402 1.336 ( 7.500 1.716 1.629) 7.864 1.392 ( -0.023 -4.383 -1.471) 4.623 1.523 ( -0.560 1.771 -1.505) 2.391 3.078 ( 9.065 1.288 -2.451) 9.478 3.450 ( 7.482 -1.348 -8.926) 11.725 3.753 ( -6.581 -0.298 1.706) 6.805 3.870 ( -5.364 -2.159 0.084) 5.783 13.165 ( 7.495 6.098 6.744) 11.784 13.367 ( 2.517 4.423 7.135) 8.764 14.096 ( -1.166 -1.485 -3.159) 3.680 14.277 ( -5.894 -3.006 -2.996) 7.263 15.636 ( 65.159 0.187 2.645) 65.213 15.681 ( 65.732 -0.169 1.337) 65.746 21.074 ( -57.513 -0.335 -7.169) 57.959 21.149 ( -57.277 -0.928 -8.377) 57.894 52.385 ( 80.133 6.154 -12.213) 81.292 54.670 ( 79.051 -13.240 -69.939) 106.376 57.533 ( -41.510 2.992 19.873) 46.119 59.349 ( -47.729 -19.437 10.188) 52.533 ======================= Grid point 213 (71/180) ======================= q-point: ( 0.40 0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.836 ( 5.336 1.341 3.399) 6.467 0.924 ( 9.759 0.059 -5.125) 11.023 1.033 ( -0.937 2.026 0.454) 2.278 1.203 ( 3.483 -2.155 -4.942) 6.419 1.291 ( 3.248 -0.498 -2.641) 4.216 1.359 ( -3.233 -3.098 -2.433) 5.096 1.375 ( -3.181 0.202 -1.545) 3.542 1.485 ( -3.650 1.732 -2.342) 4.670 3.259 ( 9.290 1.374 -2.617) 9.748 3.565 ( 1.138 -0.268 -4.571) 4.718 3.620 ( -3.348 -0.440 -2.429) 4.159 3.776 ( -4.416 -1.314 -1.685) 4.906 13.304 ( 6.351 5.524 7.410) 11.214 13.408 ( 1.227 4.658 7.812) 9.178 14.076 ( -0.563 -0.806 -0.889) 1.326 14.165 ( -5.209 -1.571 -0.732) 5.490 16.993 ( 72.926 0.147 0.306) 72.926 17.053 ( 73.695 -0.307 -1.109) 73.704 19.836 ( -68.652 -0.138 -4.883) 68.826 19.913 ( -68.690 -0.722 -6.117) 68.966 53.939 ( 77.493 7.187 -11.494) 78.670 56.009 ( 51.389 -8.004 -45.426) 69.053 56.645 ( -41.044 2.747 2.621) 41.219 58.370 ( -52.686 -12.765 -7.647) 54.747 ======================= Grid point 214 (72/180) ======================= q-point: (-0.50 0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.930 ( -4.122 0.397 2.500) 4.837 0.930 ( 4.122 0.397 2.500) 4.837 1.196 ( -11.115 1.402 -5.023) 12.278 1.196 ( 11.115 1.402 -5.023) 12.278 1.291 ( -3.568 -3.561 -2.420) 5.591 1.291 ( 3.568 -3.561 -2.420) 5.591 1.389 ( -5.231 1.144 -3.464) 6.377 1.389 ( 5.231 1.144 -3.464) 6.377 3.435 ( -8.600 1.089 -1.629) 8.821 3.435 ( 8.600 1.089 -1.629) 8.821 3.690 ( -4.584 -1.076 -4.387) 6.436 3.690 ( 4.584 -1.076 -4.387) 6.436 13.396 ( -2.727 4.981 7.866) 9.702 13.396 ( 2.727 4.981 7.866) 9.702 14.090 ( -2.285 -0.751 0.052) 2.406 14.090 ( 2.285 -0.751 0.052) 2.406 18.435 ( -73.898 0.039 -2.310) 73.934 18.435 ( 73.898 0.039 -2.310) 73.934 18.508 ( -74.339 -0.504 -3.630) 74.430 18.508 ( 74.339 -0.504 -3.630) 74.430 55.352 ( -66.276 6.774 -4.081) 66.747 55.352 ( 66.276 6.774 -4.081) 66.747 57.300 ( -56.671 -10.063 -28.611) 64.276 57.300 ( 56.671 -10.063 -28.611) 64.276 ======================= Grid point 220 (73/180) ======================= q-point: ( 0.00 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.497 ( 0.000 6.224 5.721) 8.454 0.781 ( 0.000 4.545 12.366) 13.175 0.936 ( 0.000 9.239 10.145) 13.721 1.102 ( 0.000 -5.046 1.206) 5.188 1.140 ( 0.000 -2.542 3.918) 4.670 1.165 ( 0.000 0.056 -0.281) 0.286 1.191 ( 0.000 -0.469 3.370) 3.403 1.504 ( 0.000 -3.672 -0.040) 3.672 2.770 ( 0.000 1.006 1.968) 2.211 2.880 ( 0.000 -1.033 0.621) 1.205 3.897 ( 0.000 -1.205 2.368) 2.657 3.921 ( 0.000 -4.085 4.199) 5.858 13.071 ( 0.000 11.453 3.358) 11.935 13.386 ( 0.000 5.779 4.278) 7.190 13.455 ( 0.000 2.553 6.813) 7.275 13.495 ( 0.000 -0.943 5.583) 5.663 14.048 ( 0.000 -5.933 -8.680) 10.514 14.311 ( 0.000 -10.949 -6.860) 12.920 22.863 ( 0.000 -0.849 -10.384) 10.419 22.908 ( 0.000 -1.895 -11.521) 11.676 49.389 ( 0.000 -0.083 5.958) 5.959 49.392 ( 0.000 -0.213 5.698) 5.702 58.763 ( 0.000 -0.193 34.906) 34.906 60.083 ( 0.000 -49.003 46.547) 67.586 ======================= Grid point 221 (74/180) ======================= q-point: ( 0.10 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.539 ( 4.501 5.768 3.889) 8.286 0.803 ( 0.488 4.881 10.175) 11.296 1.001 ( 7.334 7.765 7.992) 13.340 1.116 ( 1.136 -4.397 -0.094) 4.542 1.151 ( 0.112 -1.259 1.886) 2.270 1.167 ( 0.624 -0.433 -0.080) 0.764 1.208 ( 2.217 -1.796 3.253) 4.327 1.505 ( 0.217 -3.115 -0.040) 3.123 2.815 ( 4.691 1.341 0.882) 4.958 3.014 ( 11.123 -2.613 -4.638) 12.331 3.879 ( -1.477 -1.148 2.946) 3.490 3.929 ( -0.174 -4.242 3.466) 5.481 13.111 ( 3.754 11.662 3.891) 12.854 13.406 ( 1.194 7.001 4.320) 8.312 13.716 ( 27.017 0.444 6.116) 27.704 13.765 ( 26.968 -0.873 4.743) 27.396 14.055 ( 1.108 -5.154 -7.056) 8.808 14.298 ( -1.280 -10.225 -5.843) 11.846 22.651 ( -21.593 -0.783 -9.989) 23.805 22.698 ( -21.389 -1.824 -11.067) 24.151 49.834 ( 44.636 2.340 1.336) 44.718 50.450 ( 94.150 -13.337 -23.833) 98.031 58.636 ( -13.010 0.673 33.474) 35.919 59.937 ( -14.764 -44.566 43.095) 63.728 ======================= Grid point 222 (75/180) ======================= q-point: ( 0.20 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 404 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.657 ( 6.871 4.966 0.568) 8.497 0.792 ( -0.761 5.317 4.993) 7.334 1.124 ( -0.177 -0.747 -0.214) 0.797 1.133 ( -0.981 -2.328 -1.161) 2.780 1.172 ( 3.828 0.202 -0.142) 3.836 1.215 ( 7.941 3.507 2.700) 9.091 1.268 ( 3.004 -4.226 0.779) 5.243 1.520 ( 1.423 -1.252 -0.128) 1.900 2.944 ( 8.096 2.054 -1.405) 8.470 3.231 ( 10.246 -3.360 -8.559) 13.767 3.836 ( -3.226 -0.826 2.846) 4.381 3.895 ( -3.274 -3.834 2.669) 5.705 13.208 ( 6.003 11.367 5.058) 13.814 13.438 ( 2.198 7.238 5.199) 9.179 14.041 ( 1.066 -4.768 -4.210) 6.449 14.245 ( -1.562 -8.651 -3.877) 9.608 14.506 ( 49.765 0.457 4.158) 49.940 14.543 ( 48.618 -0.251 3.950) 48.779 22.034 ( -41.233 -0.600 -8.828) 42.171 22.086 ( -40.936 -1.667 -9.823) 42.131 51.018 ( 73.464 7.924 -8.108) 74.334 52.472 ( 103.093 -24.686 -55.649) 119.726 58.256 ( -25.961 3.047 28.708) 38.825 59.521 ( -27.485 -34.809 32.855) 55.195 ======================= Grid point 223 (76/180) ======================= q-point: ( 0.30 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.791 ( 6.601 4.158 -0.660) 7.829 0.806 ( 3.047 3.890 -0.597) 4.977 1.095 ( -1.780 0.643 0.297) 1.916 1.124 ( 0.056 -2.595 -4.129) 4.877 1.215 ( 2.210 -1.456 -2.371) 3.553 1.292 ( 0.182 -5.247 -1.463) 5.450 1.385 ( 5.709 2.845 1.162) 6.484 1.544 ( 0.208 0.320 -1.117) 1.180 3.117 ( 9.353 2.534 -2.939) 10.126 3.409 ( 8.088 -2.840 -8.379) 11.987 3.746 ( -5.980 -0.340 1.699) 6.225 3.819 ( -4.041 -2.594 1.303) 4.976 13.335 ( 6.671 10.457 6.291) 13.908 13.489 ( 2.798 7.465 6.436) 10.246 14.049 ( -0.025 -3.341 -1.396) 3.621 14.187 ( -3.652 -6.102 -1.081) 7.194 15.641 ( 65.128 0.351 2.652) 65.183 15.676 ( 65.587 -0.328 1.622) 65.608 21.067 ( -57.257 -0.335 -7.009) 57.685 21.125 ( -57.037 -1.451 -7.967) 57.609 52.569 ( 82.656 12.304 -14.884) 84.882 54.300 ( 83.776 -22.943 -57.998) 104.444 57.625 ( -38.782 6.260 19.739) 43.964 58.878 ( -38.225 -25.419 16.848) 48.900 ======================= Grid point 224 (77/180) ======================= q-point: ( 0.40 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 404 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.877 ( 4.127 2.679 2.647) 5.587 0.934 ( 5.747 1.051 -3.400) 6.760 1.083 ( 2.431 2.723 -2.024) 4.174 1.149 ( 2.575 -2.995 -3.632) 5.366 1.249 ( -0.272 -4.182 -1.170) 4.351 1.299 ( 2.419 -1.863 -4.070) 5.088 1.400 ( -4.260 1.696 -1.955) 4.985 1.507 ( -4.115 0.413 -2.453) 4.809 3.299 ( 9.102 2.534 -3.072) 9.935 3.546 ( 5.535 -1.840 -6.330) 8.608 3.618 ( -6.333 0.433 -0.478) 6.366 3.742 ( -3.956 -1.949 -1.103) 4.546 13.456 ( 5.424 9.247 7.266) 12.951 13.535 ( 1.524 7.702 7.487) 10.849 14.046 ( 0.033 -2.283 0.867) 2.442 14.114 ( -3.511 -3.684 1.060) 5.199 16.997 ( 72.851 0.327 0.370) 72.853 17.044 ( 73.458 -0.556 -0.751) 73.464 19.833 ( -68.395 -0.044 -4.716) 68.558 19.893 ( -68.410 -1.175 -5.695) 68.656 54.149 ( 77.725 13.752 -13.981) 80.161 55.755 ( 64.822 -17.150 -43.249) 79.790 56.753 ( -49.007 8.251 6.247) 50.088 58.037 ( -47.828 -19.291 -3.000) 51.660 ======================= Grid point 225 (78/180) ======================= q-point: (-0.50 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.946 ( -2.608 1.240 1.745) 3.374 0.946 ( 2.608 1.240 1.745) 3.374 1.207 ( -2.236 -3.612 -1.678) 4.567 1.207 ( 2.236 -3.612 -1.678) 4.567 1.241 ( -9.400 1.767 -4.772) 10.689 1.241 ( 9.400 1.767 -4.772) 10.689 1.398 ( -6.106 -0.243 -3.961) 7.282 1.398 ( 6.106 -0.243 -3.961) 7.282 3.466 ( -7.941 1.971 -1.959) 8.413 3.466 ( 7.941 1.971 -1.959) 8.413 3.659 ( -4.669 -1.928 -4.056) 6.478 3.659 ( 4.669 -1.928 -4.056) 6.478 13.532 ( -2.089 8.224 7.770) 11.506 13.532 ( 2.089 8.224 7.770) 11.506 14.061 ( -1.714 -2.272 1.781) 3.357 14.061 ( 1.714 -2.272 1.781) 3.357 18.437 ( -73.715 0.200 -2.177) 73.748 18.437 ( 73.715 0.200 -2.177) 73.748 18.494 ( -74.057 -0.860 -3.224) 74.132 18.494 ( 74.057 -0.860 -3.224) 74.132 55.549 ( -64.580 12.764 -5.761) 66.081 55.549 ( 64.580 12.764 -5.761) 66.081 57.022 ( -55.787 -17.227 -24.063) 63.151 57.022 ( 55.787 -17.227 -24.063) 63.151 ======================= Grid point 231 (79/180) ======================= q-point: ( 0.00 0.38 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.649 ( 0.000 8.476 2.456) 8.824 0.879 ( 0.000 5.166 9.825) 11.100 0.978 ( 0.000 -7.170 1.029) 7.243 1.068 ( 0.000 -3.097 5.521) 6.330 1.122 ( 0.000 7.672 7.185) 10.511 1.170 ( 0.000 0.297 -0.155) 0.335 1.184 ( 0.000 -0.174 2.301) 2.307 1.412 ( 0.000 -5.584 2.326) 6.049 2.795 ( 0.000 1.468 1.602) 2.173 2.856 ( 0.000 -1.385 0.903) 1.653 3.866 ( 0.000 -1.488 4.214) 4.469 3.873 ( 0.000 -1.158 2.736) 2.971 13.313 ( 0.000 10.943 0.799) 10.972 13.472 ( 0.000 -1.429 5.038) 5.237 13.484 ( 0.000 5.622 6.191) 8.363 13.574 ( 0.000 8.985 2.338) 9.285 13.896 ( 0.000 -9.146 -5.547) 10.697 14.059 ( 0.000 -13.886 -3.573) 14.339 22.850 ( 0.000 -0.380 -10.408) 10.415 22.873 ( 0.000 -1.526 -11.027) 11.132 49.388 ( 0.000 -0.049 5.964) 5.964 49.389 ( 0.000 -0.114 5.809) 5.810 58.791 ( 0.000 3.689 37.094) 37.277 59.325 ( 0.000 -27.436 47.300) 54.681 ======================= Grid point 232 (80/180) ======================= q-point: ( 0.10 0.38 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.682 ( 3.596 8.122 0.924) 8.930 0.904 ( 1.220 5.113 7.917) 9.503 1.000 ( 2.127 -6.829 -0.403) 7.164 1.091 ( 1.928 -3.393 3.556) 5.280 1.151 ( 1.251 3.741 3.243) 5.107 1.180 ( 2.435 2.220 2.366) 4.056 1.187 ( 1.042 0.970 2.408) 2.797 1.425 ( 1.634 -4.859 2.063) 5.526 2.851 ( 5.584 2.191 0.233) 6.003 2.958 ( 9.045 -2.924 -2.514) 9.833 3.856 ( -1.015 -0.982 3.608) 3.875 3.869 ( -0.704 -1.796 3.454) 3.956 13.372 ( 4.179 13.825 1.211) 14.493 13.569 ( 1.436 9.214 2.510) 9.657 13.717 ( 23.153 -1.392 4.051) 23.546 13.751 ( 25.892 0.135 4.916) 26.355 13.929 ( 5.155 -6.958 -2.997) 9.163 14.061 ( 0.728 -12.983 -2.412) 13.226 22.639 ( -21.453 -0.310 -9.993) 23.669 22.664 ( -21.309 -1.514 -10.589) 23.843 49.902 ( 51.095 4.583 -0.122) 51.300 50.204 ( 75.742 -10.847 -10.679) 77.256 58.683 ( -11.199 4.572 35.417) 37.425 59.227 ( -10.094 -26.510 44.162) 52.488 ======================= Grid point 233 (81/180) ======================= q-point: ( 0.20 0.38 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.778 ( 5.592 6.858 -1.977) 9.067 0.903 ( -0.849 5.735 3.968) 7.026 1.042 ( 1.551 -5.357 -3.061) 6.362 1.116 ( 0.160 -3.100 0.534) 3.150 1.154 ( 0.329 -0.448 0.013) 0.556 1.189 ( 0.288 -2.243 0.225) 2.272 1.315 ( 8.258 5.103 3.350) 10.269 1.480 ( 3.667 -2.771 1.149) 4.738 2.996 ( 8.823 3.207 -2.366) 9.682 3.153 ( 10.145 -4.209 -6.255) 12.640 3.820 ( -2.866 -0.635 3.002) 4.198 3.836 ( -2.653 -1.951 3.376) 4.716 13.462 ( 5.079 13.532 3.204) 14.805 13.600 ( 2.089 8.673 3.382) 9.540 13.923 ( 2.658 -7.030 -1.833) 7.736 14.042 ( 0.297 -11.456 -1.008) 11.504 14.516 ( 49.677 0.489 4.253) 49.861 14.536 ( 49.164 -0.451 4.206) 49.346 22.026 ( -40.992 -0.128 -8.790) 41.924 22.054 ( -40.799 -1.472 -9.346) 41.882 51.226 ( 80.257 13.007 -12.302) 82.230 51.974 ( 97.374 -24.042 -34.899) 106.196 58.352 ( -22.825 6.963 29.879) 38.239 58.926 ( -20.987 -24.101 34.780) 47.233 ======================= Grid point 234 (82/180) ======================= q-point: ( 0.30 0.38 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.881 ( 4.481 4.582 -5.139) 8.215 0.901 ( 1.586 5.613 2.391) 6.304 1.053 ( 0.118 -3.742 -4.208) 5.633 1.115 ( 0.308 -0.461 -1.020) 1.161 1.162 ( 0.142 -3.466 -0.088) 3.471 1.205 ( 1.632 -2.614 -2.536) 3.991 1.445 ( 3.899 3.038 0.577) 4.976 1.536 ( 1.082 -1.130 -0.630) 1.687 3.178 ( 9.522 3.585 -3.881) 10.890 3.339 ( 8.824 -3.960 -7.017) 11.949 3.742 ( -4.966 0.043 1.761) 5.269 3.775 ( -3.491 -1.748 1.900) 4.342 13.564 ( 5.155 11.972 5.144) 14.013 13.650 ( 2.818 8.249 5.031) 10.065 13.961 ( 1.394 -5.380 1.079) 5.661 14.036 ( -0.748 -8.879 1.510) 9.038 15.649 ( 65.145 0.464 2.572) 65.197 15.669 ( 65.404 -0.450 1.998) 65.436 21.064 ( -56.970 0.111 -6.934) 57.391 21.095 ( -56.830 -1.374 -7.471) 57.336 52.875 ( 85.748 18.327 -20.186) 89.978 53.799 ( 87.460 -26.115 -42.584) 100.721 57.787 ( -35.288 10.179 19.737) 41.694 58.403 ( -32.836 -21.324 19.804) 43.876 ======================= Grid point 235 (83/180) ======================= q-point: ( 0.40 0.38 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.940 ( 2.816 3.493 1.071) 4.613 0.970 ( 2.912 2.681 -2.028) 4.448 1.075 ( 2.384 -3.300 -2.855) 4.972 1.143 ( 2.209 -1.518 -2.626) 3.752 1.159 ( 0.867 -0.726 -1.245) 1.682 1.262 ( 4.426 -2.127 -4.629) 6.749 1.438 ( -4.651 2.023 -2.168) 5.516 1.502 ( -4.495 -0.809 -2.446) 5.181 3.358 ( 8.666 3.301 -3.829) 10.033 3.495 ( 7.030 -3.127 -5.905) 9.699 3.636 ( -5.784 1.254 -0.283) 5.925 3.702 ( -3.973 -1.945 -0.681) 4.476 13.655 ( 3.946 10.199 6.587) 12.766 13.699 ( 1.818 8.260 6.600) 10.728 13.980 ( 0.634 -4.456 3.174) 5.507 14.015 ( -1.271 -6.277 3.373) 7.239 17.006 ( 72.829 0.524 0.337) 72.831 17.032 ( 73.166 -0.687 -0.290) 73.170 19.836 ( -68.134 0.341 -4.636) 68.293 19.869 ( -68.134 -1.204 -5.184) 68.342 54.480 ( 77.382 19.106 -18.576) 81.842 55.352 ( 71.826 -22.282 -34.814) 82.870 56.969 ( -48.673 13.194 5.766) 50.758 57.641 ( -45.298 -19.636 1.035) 49.382 ======================= Grid point 236 (84/180) ======================= q-point: (-0.50 0.38 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.982 ( -1.176 2.459 0.882) 2.864 0.982 ( 1.176 2.459 0.882) 2.864 1.123 ( -2.047 -4.262 -0.752) 4.788 1.123 ( 2.047 -4.262 -0.752) 4.788 1.290 ( -8.905 2.697 -4.738) 10.441 1.290 ( 8.905 2.697 -4.738) 10.441 1.381 ( -6.945 -1.472 -4.311) 8.306 1.381 ( 6.945 -1.472 -4.311) 8.306 3.511 ( -7.002 2.508 -2.444) 7.829 3.511 ( 7.002 2.508 -2.444) 7.829 3.615 ( -5.135 -2.460 -3.572) 6.722 3.615 ( 5.135 -2.460 -3.572) 6.722 13.707 ( -1.175 8.890 7.208) 11.505 13.707 ( 1.175 8.890 7.208) 11.505 13.993 ( -0.866 -4.702 3.962) 6.209 13.993 ( 0.866 -4.702 3.962) 6.209 18.444 ( -73.560 0.495 -2.136) 73.593 18.444 ( 73.560 0.495 -2.136) 73.593 18.475 ( -73.748 -0.964 -2.722) 73.804 18.475 ( 73.748 -0.964 -2.722) 73.804 55.852 ( -61.976 17.373 -8.700) 64.950 55.852 ( 61.976 17.373 -8.700) 64.950 56.640 ( -56.523 -20.399 -18.357) 62.833 56.640 ( 56.523 -20.399 -18.357) 62.833 ======================= Grid point 242 (85/180) ======================= q-point: ( 0.00 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.820 ( 0.000 -8.427 1.141) 8.504 0.820 ( 0.000 8.427 1.141) 8.504 0.982 ( 0.000 -4.887 7.488) 8.941 0.982 ( 0.000 4.887 7.488) 8.941 1.176 ( 0.000 -0.283 0.579) 0.645 1.176 ( 0.000 0.283 0.579) 0.645 1.282 ( 0.000 -7.302 5.046) 8.876 1.282 ( 0.000 7.302 5.046) 8.876 2.826 ( 0.000 -1.557 1.238) 1.989 2.826 ( 0.000 1.557 1.238) 1.989 3.856 ( 0.000 -0.337 3.401) 3.418 3.856 ( 0.000 0.337 3.401) 3.418 13.434 ( 0.000 -2.683 3.706) 4.575 13.434 ( 0.000 2.683 3.706) 4.575 13.683 ( 0.000 -12.094 -0.387) 12.100 13.683 ( 0.000 12.094 -0.387) 12.100 13.787 ( 0.000 -12.415 -0.490) 12.425 13.787 ( 0.000 12.415 -0.490) 12.425 22.851 ( 0.000 -0.579 -10.627) 10.643 22.851 ( 0.000 0.579 -10.627) 10.643 49.388 ( 0.000 -0.025 5.912) 5.912 49.388 ( 0.000 0.025 5.912) 5.912 58.941 ( 0.000 -12.253 41.505) 43.276 58.941 ( 0.000 12.253 41.505) 43.276 ======================= Grid point 244 (86/180) ======================= q-point: ( 0.10 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.848 ( 2.829 -8.170 -0.318) 8.652 0.848 ( 2.829 8.170 -0.318) 8.652 1.005 ( 1.603 -4.813 5.697) 7.628 1.005 ( 1.603 4.813 5.697) 7.628 1.173 ( -0.405 -0.532 0.600) 0.898 1.173 ( -0.405 0.532 0.600) 0.898 1.312 ( 3.338 -6.463 4.217) 8.408 1.312 ( 3.338 6.463 4.217) 8.408 2.901 ( 7.053 -2.748 -0.881) 7.620 2.901 ( 7.053 2.748 -0.881) 7.620 3.849 ( -0.896 -0.323 3.503) 3.630 3.849 ( -0.896 0.323 3.503) 3.630 13.619 ( 10.120 -9.309 -1.107) 13.795 13.619 ( 10.120 9.309 -1.107) 13.795 13.751 ( 8.347 -5.021 2.670) 10.101 13.751 ( 8.347 5.021 2.670) 10.101 13.839 ( 12.201 -3.292 2.335) 12.851 13.839 ( 12.201 3.292 2.335) 12.851 22.642 ( -21.339 -0.622 -10.196) 23.658 22.642 ( -21.339 0.622 -10.196) 23.658 50.022 ( 61.145 -7.490 -3.538) 61.703 50.022 ( 61.145 7.490 -3.538) 61.703 58.846 ( -9.802 -12.679 39.282) 42.425 58.846 ( -9.802 12.679 39.282) 42.425 ======================= Grid point 246 (87/180) ======================= q-point: ( 0.20 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.918 ( 3.735 -6.830 -3.145) 8.396 0.918 ( 3.735 6.830 -3.145) 8.396 1.018 ( -0.228 -5.590 2.490) 6.123 1.018 ( -0.228 5.590 2.490) 6.123 1.163 ( -0.390 -0.866 -0.145) 0.961 1.163 ( -0.390 0.866 -0.145) 0.961 1.410 ( 5.951 -4.239 2.321) 7.666 1.410 ( 5.951 4.239 2.321) 7.666 3.069 ( 9.574 -4.050 -4.003) 11.140 3.069 ( 9.574 4.050 -4.003) 11.140 3.815 ( -2.619 -0.260 3.236) 4.171 3.815 ( -2.619 0.260 3.236) 4.171 13.706 ( 2.875 -7.147 0.218) 7.707 13.706 ( 2.875 7.147 0.218) 7.707 13.827 ( 2.674 -6.304 1.987) 7.130 13.827 ( 2.674 6.304 1.987) 7.130 14.526 ( 49.539 -0.513 4.301) 49.728 14.526 ( 49.539 0.513 4.301) 49.728 22.031 ( -40.818 -0.717 -8.962) 41.797 22.031 ( -40.818 0.717 -8.962) 41.797 51.543 ( 88.761 -18.826 -20.496) 93.021 51.543 ( 88.761 18.826 -20.496) 93.021 58.553 ( -20.481 -13.771 32.220) 40.586 58.553 ( -20.481 13.771 32.220) 40.586 ======================= Grid point 248 (88/180) ======================= q-point: ( 0.30 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.970 ( 1.566 -4.269 -4.415) 6.338 0.970 ( 1.566 4.269 -4.415) 6.338 1.023 ( 1.317 -6.151 0.384) 6.302 1.023 ( 1.317 6.151 0.384) 6.302 1.165 ( 0.851 -1.660 -1.593) 2.453 1.165 ( 0.851 1.660 -1.593) 2.453 1.500 ( 2.290 -2.352 -0.053) 3.283 1.500 ( 2.290 2.352 -0.053) 3.283 3.257 ( 9.360 -4.168 -5.310) 11.541 3.257 ( 9.360 4.168 -5.310) 11.541 3.750 ( -3.951 -0.785 1.890) 4.449 3.750 ( -3.951 0.785 1.890) 4.449 13.764 ( 3.096 -3.075 2.845) 5.209 13.764 ( 3.096 3.075 2.845) 5.209 13.873 ( 1.797 -2.377 4.057) 5.033 13.873 ( 1.797 2.377 4.057) 5.033 15.659 ( 65.241 -0.500 2.347) 65.286 15.659 ( 65.241 0.500 2.347) 65.286 21.073 ( -56.798 -0.810 -7.084) 57.244 21.073 ( -56.798 0.810 -7.084) 57.244 53.296 ( 87.911 -23.576 -29.236) 95.597 53.296 ( 87.911 23.576 -29.236) 95.597 58.038 ( -32.590 -15.224 19.990) 41.152 58.038 ( -32.590 15.224 19.990) 41.152 ======================= Grid point 250 (89/180) ======================= q-point: ( 0.40 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.006 ( 2.288 -3.030 -1.545) 4.099 1.006 ( 2.288 3.030 -1.545) 4.099 1.049 ( 0.699 -4.512 -0.461) 4.589 1.049 ( 0.699 4.512 -0.461) 4.589 1.212 ( 4.499 -2.824 -4.291) 6.828 1.212 ( 4.499 2.824 -4.291) 6.828 1.477 ( -4.706 -1.692 -2.345) 5.523 1.477 ( -4.706 1.692 -2.345) 5.523 3.427 ( 7.944 -3.544 -4.837) 9.953 3.427 ( 7.944 3.544 -4.837) 9.953 3.666 ( -4.658 -1.682 -0.458) 4.973 3.666 ( -4.658 1.682 -0.458) 4.973 13.824 ( 2.931 -1.529 4.894) 5.906 13.824 ( 2.931 1.529 4.894) 5.906 13.891 ( -0.025 -0.606 5.603) 5.636 13.891 ( -0.025 0.606 5.603) 5.636 17.018 ( 72.932 -0.668 0.113) 72.935 17.018 ( 72.932 0.668 0.113) 72.935 19.848 ( -68.023 -0.851 -4.787) 68.197 19.848 ( -68.023 0.851 -4.787) 68.197 54.899 ( 75.649 -22.428 -25.667) 82.973 54.899 ( 75.649 22.428 -25.667) 82.973 57.273 ( -46.197 -17.027 3.826) 49.383 57.273 ( -46.197 17.027 3.826) 49.383 ======================= Grid point 252 (90/180) ======================= q-point: (-0.50 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.043 ( -1.080 -3.601 0.041) 3.760 1.043 ( 0.966 -3.593 0.041) 3.721 1.043 ( -0.966 3.593 0.041) 3.721 1.043 ( 1.080 3.601 0.041) 3.760 1.342 ( -7.973 -2.334 -4.553) 9.473 1.342 ( -7.715 2.106 -4.553) 9.203 1.342 ( 7.715 -2.106 -4.553) 9.203 1.342 ( 7.973 2.334 -4.553) 9.473 3.563 ( -6.028 -2.654 -3.009) 7.241 3.563 ( -4.438 1.698 -3.009) 5.624 3.563 ( 4.438 -1.698 -3.009) 5.624 3.563 ( 6.028 2.654 -3.009) 7.241 13.872 ( -0.367 -7.274 5.918) 9.384 13.872 ( -0.090 -7.271 5.918) 9.376 13.872 ( 0.090 7.271 5.918) 9.376 13.872 ( 0.367 7.274 5.918) 9.384 18.457 ( -73.623 -0.805 -2.316) 73.664 18.457 ( -73.623 0.805 -2.316) 73.664 18.457 ( 73.623 -0.805 -2.316) 73.664 18.457 ( 73.623 0.805 -2.316) 73.664 56.230 ( -60.552 -19.906 -12.970) 65.046 56.230 ( -55.368 15.686 -12.970) 58.991 56.230 ( 55.368 -15.686 -12.970) 58.991 56.230 ( 60.552 19.906 -12.970) 65.046 ======================= Grid point 297 (91/180) ======================= q-point: ( 0.00 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.616 ( 0.000 0.000 9.305) 9.305 0.938 ( 0.000 0.000 12.265) 12.265 0.949 ( 0.000 0.000 12.241) 12.241 1.102 ( 0.000 0.000 -3.284) 3.284 1.231 ( 0.000 0.000 3.147) 3.147 1.283 ( 0.000 0.000 2.887) 2.887 1.297 ( 0.000 0.000 3.351) 3.351 1.520 ( 0.000 0.000 -3.342) 3.342 2.800 ( 0.000 0.000 2.528) 2.528 2.906 ( 0.000 0.000 0.026) 0.026 3.965 ( 0.000 0.000 1.799) 1.799 4.050 ( 0.000 0.000 -1.446) 1.446 12.960 ( 0.000 0.000 8.645) 8.645 13.393 ( 0.000 0.000 8.651) 8.651 13.568 ( 0.000 0.000 7.604) 7.604 13.636 ( 0.000 0.000 6.090) 6.090 13.931 ( 0.000 0.000 -12.827) 12.827 14.322 ( 0.000 0.000 -12.548) 12.548 22.671 ( 0.000 0.000 -10.961) 10.961 22.709 ( 0.000 0.000 -12.507) 12.507 49.509 ( 0.000 0.000 5.820) 5.820 49.511 ( 0.000 0.000 5.566) 5.566 59.499 ( 0.000 0.000 37.874) 37.874 61.612 ( 0.000 0.000 -15.473) 15.473 ======================= Grid point 298 (92/180) ======================= q-point: ( 0.10 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.643 ( 2.705 0.000 8.628) 9.042 0.894 ( -4.343 0.000 11.605) 12.391 1.010 ( 5.894 0.000 9.084) 10.828 1.108 ( 0.530 0.000 -3.175) 3.219 1.223 ( -0.776 0.000 3.032) 3.130 1.237 ( -3.396 0.000 1.146) 3.584 1.332 ( 2.314 0.000 2.331) 3.285 1.510 ( -1.014 0.000 -3.285) 3.438 2.823 ( 2.471 0.000 1.945) 3.144 2.978 ( 6.609 0.000 -3.189) 7.338 3.951 ( -1.419 0.000 1.946) 2.408 4.047 ( -1.011 0.000 -1.878) 2.133 13.000 ( 4.027 0.000 8.787) 9.666 13.403 ( 1.003 0.000 8.756) 8.814 13.836 ( 27.010 0.000 6.741) 27.838 13.893 ( 25.969 0.000 5.572) 26.560 13.947 ( 1.468 0.000 -11.833) 11.923 14.311 ( -1.156 0.000 -11.615) 11.672 22.465 ( -20.938 0.000 -10.549) 23.445 22.506 ( -20.638 0.000 -12.036) 23.891 49.848 ( 34.313 0.000 3.395) 34.480 50.255 ( 69.152 0.000 -15.110) 70.783 59.320 ( -18.395 0.000 35.909) 40.346 61.328 ( -28.290 0.000 -12.745) 31.028 ======================= Grid point 299 (93/180) ======================= q-point: ( 0.20 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.714 ( 4.385 0.000 7.112) 8.355 0.782 ( -6.034 0.000 8.731) 10.613 1.120 ( 0.513 0.000 -2.267) 2.324 1.150 ( -0.270 0.000 -0.563) 0.624 1.172 ( 4.908 0.000 1.714) 5.199 1.205 ( -0.861 0.000 2.149) 2.316 1.382 ( 2.536 0.000 -0.756) 2.646 1.480 ( -1.971 0.000 -3.144) 3.711 2.900 ( 5.405 0.000 0.415) 5.421 3.129 ( 8.248 0.000 -7.212) 10.956 3.901 ( -4.062 0.000 1.756) 4.425 3.989 ( -4.898 0.000 -1.707) 5.187 13.110 ( 7.022 0.000 9.115) 11.506 13.434 ( 2.269 0.000 9.114) 9.393 13.981 ( 1.866 0.000 -9.327) 9.512 14.275 ( -2.501 0.000 -9.136) 9.472 14.586 ( 48.785 0.000 4.867) 49.027 14.620 ( 47.671 0.000 4.046) 47.842 21.867 ( -39.947 0.000 -9.336) 41.023 21.915 ( -39.576 0.000 -10.769) 41.015 50.793 ( 60.938 0.000 -1.523) 60.957 51.870 ( 89.412 0.000 -43.152) 99.280 58.784 ( -36.428 0.000 30.187) 47.310 60.562 ( -48.803 0.000 -9.729) 49.763 ======================= Grid point 300 (94/180) ======================= q-point: ( 0.30 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.718 ( 0.947 0.000 3.798) 3.914 0.807 ( 4.944 0.000 5.566) 7.445 1.090 ( -1.463 0.000 -4.000) 4.259 1.112 ( -1.623 0.000 1.062) 1.940 1.206 ( 1.277 0.000 -1.046) 1.650 1.312 ( 4.246 0.000 -2.280) 4.819 1.412 ( 0.289 0.000 -3.669) 3.680 1.434 ( -2.770 0.000 -2.989) 4.076 3.030 ( 7.819 0.000 -1.201) 7.911 3.289 ( 8.090 0.000 -8.571) 11.786 3.780 ( -8.247 0.000 0.834) 8.289 3.875 ( -6.402 0.000 -1.233) 6.519 13.262 ( 8.185 0.000 9.409) 12.471 13.487 ( 2.936 0.000 9.558) 9.999 14.013 ( 1.289 0.000 -6.271) 6.403 14.214 ( -3.739 0.000 -5.977) 7.050 15.688 ( 62.940 0.000 2.783) 63.002 15.711 ( 63.149 0.000 1.577) 63.169 20.931 ( -55.447 0.000 -7.445) 55.945 20.985 ( -55.212 0.000 -8.886) 55.923 52.151 ( 76.441 0.000 -5.484) 76.637 53.588 ( 85.415 0.000 -51.353) 99.664 57.907 ( -53.185 0.000 21.240) 57.270 59.475 ( -61.667 0.000 -12.515) 62.924 ======================= Grid point 301 (95/180) ======================= q-point: ( 0.40 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.836 ( 10.358 0.000 -2.137) 10.577 0.902 ( 4.754 0.000 4.381) 6.465 1.062 ( -3.247 0.000 2.818) 4.300 1.124 ( 4.803 0.000 -4.317) 6.458 1.249 ( 2.803 0.000 -2.515) 3.766 1.283 ( -6.591 0.000 -5.746) 8.744 1.374 ( -3.269 0.000 -2.873) 4.352 1.391 ( -3.347 0.000 -3.781) 5.050 3.201 ( 9.582 0.000 -1.831) 9.755 3.442 ( 7.393 0.000 -7.516) 10.542 3.601 ( -9.471 0.000 -0.365) 9.478 3.744 ( -7.047 0.000 -2.760) 7.568 13.414 ( 6.987 0.000 9.530) 11.817 13.533 ( 1.250 0.000 9.731) 9.811 14.034 ( 1.131 0.000 -3.634) 3.806 14.136 ( -4.002 0.000 -3.328) 5.205 16.996 ( 70.264 0.000 0.258) 70.264 17.033 ( 71.098 0.000 -1.116) 71.106 19.736 ( -66.184 0.000 -5.073) 66.378 19.792 ( -66.271 0.000 -6.532) 66.592 53.702 ( 81.007 0.000 -5.190) 81.173 55.179 ( 76.574 0.000 -44.468) 88.550 56.743 ( -64.088 0.000 9.651) 64.810 58.186 ( -69.959 0.000 -21.253) 73.116 ======================= Grid point 302 (96/180) ======================= q-point: (-0.50 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.990 ( -4.148 0.000 3.560) 5.467 0.990 ( 4.148 0.000 3.560) 5.467 1.070 ( -12.046 0.000 -5.967) 13.443 1.070 ( 12.046 0.000 -5.967) 13.443 1.275 ( -7.422 0.000 -3.425) 8.174 1.275 ( 7.422 0.000 -3.425) 8.174 1.309 ( -3.324 0.000 -2.782) 4.335 1.309 ( 3.324 0.000 -2.782) 4.335 3.395 ( -9.923 0.000 -1.278) 10.005 3.395 ( 9.923 0.000 -1.278) 10.005 3.602 ( -7.325 0.000 -5.457) 9.134 3.602 ( 7.325 0.000 -5.457) 9.134 13.517 ( -3.186 0.000 9.611) 10.125 13.517 ( 3.186 0.000 9.611) 10.125 14.069 ( -2.640 0.000 -2.401) 3.568 14.069 ( 2.640 0.000 -2.401) 3.568 18.387 ( -71.180 0.000 -2.436) 71.222 18.387 ( 71.180 0.000 -2.436) 71.222 18.437 ( -71.704 0.000 -3.879) 71.809 18.437 ( 71.704 0.000 -3.879) 71.809 55.239 ( -73.702 0.000 -0.461) 73.703 55.239 ( 73.702 0.000 -0.461) 73.703 56.781 ( -72.084 0.000 -32.341) 79.007 56.781 ( 72.084 0.000 -32.341) 79.007 ======================= Grid point 308 (97/180) ======================= q-point: ( 0.00 0.12 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.606 ( 0.000 -0.336 9.176) 9.183 0.961 ( 0.000 1.193 11.200) 11.263 0.994 ( 0.000 4.919 10.539) 11.631 1.104 ( 0.000 0.100 -2.776) 2.778 1.223 ( 0.000 -0.743 3.031) 3.121 1.250 ( 0.000 -3.019 2.418) 3.868 1.292 ( 0.000 -0.500 3.811) 3.844 1.519 ( 0.000 -0.249 -2.278) 2.292 2.803 ( 0.000 0.274 2.500) 2.515 2.902 ( 0.000 -0.380 0.133) 0.403 3.958 ( 0.000 -0.675 1.815) 1.936 4.024 ( 0.000 -2.350 -0.433) 2.390 13.013 ( 0.000 5.204 7.856) 9.423 13.416 ( 0.000 2.302 7.849) 8.179 13.575 ( 0.000 0.744 7.665) 7.701 13.627 ( 0.000 -0.850 5.738) 5.800 13.918 ( 0.000 -1.390 -11.889) 11.970 14.280 ( 0.000 -4.172 -11.506) 12.239 22.665 ( 0.000 -0.560 -10.906) 10.920 22.699 ( 0.000 -0.955 -12.306) 12.343 49.509 ( 0.000 -0.024 5.845) 5.845 49.509 ( 0.000 -0.110 5.641) 5.642 59.486 ( 0.000 -1.106 37.414) 37.431 61.310 ( 0.000 -27.649 -4.013) 27.939 ======================= Grid point 309 (98/180) ======================= q-point: ( 0.10 0.12 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.627 ( 2.304 -0.748 8.335) 8.680 0.934 ( -3.963 3.088 10.765) 11.879 1.039 ( 5.381 2.883 7.071) 9.342 1.110 ( 0.700 0.230 -2.319) 2.433 1.214 ( -1.740 -1.190 2.086) 2.966 1.220 ( -1.856 -1.368 1.973) 3.034 1.312 ( 1.670 -1.666 2.431) 3.388 1.511 ( -0.717 -0.049 -2.348) 2.456 2.827 ( 2.593 0.399 1.877) 3.226 2.971 ( 6.393 -0.669 -2.888) 7.047 3.944 ( -1.375 -0.625 1.957) 2.472 4.021 ( -0.924 -2.336 -0.901) 2.669 13.056 ( 4.198 5.420 8.078) 10.595 13.430 ( 1.289 2.710 8.076) 8.616 13.837 ( 25.899 0.054 6.380) 26.673 13.876 ( 22.698 -1.541 2.714) 22.911 13.946 ( 5.781 -0.185 -8.041) 9.905 14.274 ( -0.535 -3.650 -10.472) 11.103 22.460 ( -20.889 -0.512 -10.490) 23.380 22.497 ( -20.588 -0.909 -11.846) 23.771 49.854 ( 35.107 0.645 3.281) 35.266 50.226 ( 66.848 -2.755 -13.205) 68.195 59.312 ( -17.879 -0.607 35.448) 39.706 61.058 ( -25.239 -24.819 -3.160) 35.538 ======================= Grid point 310 (99/180) ======================= q-point: ( 0.20 0.12 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.688 ( 3.239 -1.083 6.109) 6.999 0.835 ( -4.658 3.854 8.352) 10.310 1.110 ( 0.235 -1.046 -3.075) 3.257 1.147 ( -3.528 -0.556 -0.897) 3.683 1.185 ( 4.231 0.514 2.027) 4.720 1.209 ( 2.948 1.337 2.423) 4.043 1.346 ( 1.431 -3.015 -0.669) 3.404 1.495 ( -0.887 0.881 -2.598) 2.883 2.907 ( 5.563 0.673 0.269) 5.610 3.119 ( 8.199 -0.945 -6.839) 10.719 3.896 ( -4.002 -0.529 1.755) 4.402 3.968 ( -4.521 -1.932 -0.961) 5.009 13.169 ( 7.115 5.688 8.591) 12.522 13.468 ( 2.611 3.273 8.591) 9.557 13.973 ( 2.378 -0.930 -8.445) 8.823 14.244 ( -1.390 -3.126 -8.178) 8.865 14.589 ( 48.702 0.256 4.826) 48.941 14.622 ( 47.291 0.165 4.058) 47.465 21.863 ( -39.859 -0.380 -9.267) 40.924 21.907 ( -39.490 -0.785 -10.590) 40.893 50.818 ( 62.012 2.559 -2.116) 62.101 51.807 ( 88.485 -6.115 -39.884) 97.251 58.790 ( -35.572 0.711 29.703) 46.348 60.363 ( -45.014 -18.583 -3.549) 48.828 ======================= Grid point 311 (100/180) ======================= q-point: ( 0.30 0.12 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.725 ( 2.157 0.767 2.790) 3.609 0.828 ( 3.454 2.018 5.458) 6.767 1.076 ( -1.284 -1.310 -3.895) 4.306 1.112 ( -1.529 0.045 0.914) 1.782 1.198 ( 1.228 -0.781 -1.086) 1.816 1.328 ( 3.763 1.528 -2.332) 4.683 1.351 ( -1.000 -3.959 -2.710) 4.901 1.474 ( -1.542 1.815 -3.609) 4.324 3.040 ( 7.934 0.944 -1.395) 8.111 3.280 ( 8.161 -0.913 -8.282) 11.663 3.777 ( -8.018 -0.289 0.853) 8.069 3.861 ( -6.086 -1.245 -0.836) 6.268 13.320 ( 8.105 5.681 9.087) 13.436 13.528 ( 3.250 3.884 9.213) 10.513 14.013 ( 1.734 -0.030 -5.404) 5.675 14.199 ( -2.933 -1.498 -5.116) 6.084 15.690 ( 62.948 0.205 2.795) 63.011 15.711 ( 63.129 0.033 1.679) 63.151 20.929 ( -55.338 -0.190 -7.367) 55.826 20.978 ( -55.102 -0.604 -8.707) 55.789 52.195 ( 77.236 4.414 -6.431) 77.629 53.521 ( 85.735 -6.584 -48.606) 98.774 57.931 ( -52.282 2.419 20.682) 56.276 59.343 ( -58.758 -12.554 -8.809) 60.726 ======================= Grid point 312 (101/180) ======================= q-point: ( 0.40 0.12 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.845 ( 9.867 0.882 -2.094) 10.125 0.909 ( 4.293 0.730 3.955) 5.882 1.066 ( -2.553 0.373 2.170) 3.372 1.113 ( 4.655 -1.000 -3.658) 6.003 1.239 ( 2.603 -0.864 -2.756) 3.888 1.287 ( -5.838 -0.206 -5.111) 7.762 1.326 ( -3.242 -2.381 -3.037) 5.040 1.423 ( -4.052 1.401 -3.977) 5.848 3.212 ( 9.552 1.028 -2.032) 9.819 3.435 ( 7.603 -0.710 -7.387) 10.624 3.603 ( -9.316 0.214 -0.334) 9.325 3.734 ( -6.925 -0.893 -2.555) 7.435 13.469 ( 6.765 5.358 9.361) 12.732 13.579 ( 1.501 4.397 9.534) 10.606 14.042 ( 1.354 0.629 -2.798) 3.171 14.136 ( -3.407 -0.144 -2.516) 4.237 16.999 ( 70.258 0.222 0.302) 70.259 17.032 ( 71.036 -0.042 -0.978) 71.043 19.736 ( -66.083 0.011 -4.994) 66.271 19.788 ( -66.156 -0.394 -6.354) 66.462 53.757 ( 81.291 5.437 -6.191) 81.708 55.124 ( 77.637 -5.547 -42.613) 88.736 56.779 ( -64.191 3.622 9.191) 64.947 58.098 ( -68.312 -8.487 -18.849) 71.371 ======================= Grid point 313 (102/180) ======================= q-point: (-0.50 0.12 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.982 ( -2.177 -0.489 2.439) 3.306 0.982 ( 2.177 -0.489 2.439) 3.306 1.092 ( -10.142 1.977 -5.024) 11.490 1.092 ( 10.142 1.977 -5.024) 11.490 1.241 ( -5.333 -2.696 -2.525) 6.487 1.241 ( 5.333 -2.696 -2.525) 6.487 1.320 ( -5.206 0.420 -3.574) 6.329 1.320 ( 5.206 0.420 -3.574) 6.329 3.403 ( -9.750 0.826 -1.434) 9.889 3.403 ( 9.750 0.826 -1.434) 9.889 3.594 ( -7.321 -0.792 -5.280) 9.061 3.594 ( 7.321 -0.792 -5.280) 9.061 13.568 ( -2.925 4.874 9.489) 11.061 13.568 ( 2.925 4.874 9.489) 11.061 14.077 ( -2.429 0.646 -1.600) 2.979 14.077 ( 2.429 0.646 -1.600) 2.979 18.388 ( -71.126 0.165 -2.367) 71.165 18.388 ( 71.126 0.165 -2.367) 71.165 18.435 ( -71.612 -0.194 -3.713) 71.709 18.435 ( 71.612 -0.194 -3.713) 71.709 55.294 ( -73.322 5.465 -1.258) 73.536 55.294 ( 73.322 5.465 -1.258) 73.536 56.714 ( -71.425 -6.600 -30.479) 77.936 56.714 ( 71.425 -6.600 -30.479) 77.936 ======================= Grid point 319 (103/180) ======================= q-point: ( 0.00 0.25 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.627 ( 0.000 2.727 7.240) 7.736 0.993 ( 0.000 1.883 7.966) 8.186 1.089 ( 0.000 -2.473 -0.628) 2.552 1.103 ( 0.000 4.963 6.144) 7.899 1.188 ( 0.000 -2.019 1.781) 2.692 1.208 ( 0.000 -0.380 4.077) 4.094 1.279 ( 0.000 -0.727 4.854) 4.908 1.503 ( 0.000 -1.452 -0.147) 1.460 2.813 ( 0.000 0.698 2.314) 2.417 2.891 ( 0.000 -0.724 0.436) 0.845 3.940 ( 0.000 -1.025 1.888) 2.149 3.970 ( 0.000 -2.677 1.278) 2.967 13.157 ( 0.000 8.753 5.482) 10.327 13.484 ( 0.000 4.411 5.827) 7.308 13.599 ( 0.000 1.733 7.608) 7.803 13.602 ( 0.000 -1.720 4.648) 4.956 13.875 ( 0.000 -2.945 -8.843) 9.321 14.159 ( 0.000 -7.757 -8.599) 11.580 22.651 ( 0.000 -0.778 -10.800) 10.828 22.674 ( 0.000 -1.365 -11.827) 11.906 49.507 ( 0.000 -0.086 5.788) 5.788 49.508 ( 0.000 -0.039 5.905) 5.905 59.469 ( 0.000 -0.092 36.275) 36.275 60.660 ( 0.000 -33.841 15.666) 37.291 ======================= Grid point 320 (104/180) ======================= q-point: ( 0.10 0.25 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.641 ( 1.758 2.401 6.244) 6.917 0.991 ( -1.946 2.525 8.178) 8.777 1.077 ( -0.350 -1.795 -1.868) 2.614 1.132 ( 2.727 2.100 3.621) 4.996 1.179 ( -0.854 -0.675 1.369) 1.749 1.206 ( 0.192 0.497 3.997) 4.033 1.278 ( 0.020 -1.566 3.440) 3.780 1.500 ( -0.152 -1.208 -0.600) 1.358 2.840 ( 2.913 0.911 1.591) 3.442 2.952 ( 5.797 -1.196 -2.087) 6.276 3.928 ( -1.255 -0.940 2.012) 2.551 3.967 ( -0.827 -2.732 0.845) 2.977 13.206 ( 4.697 9.279 5.941) 11.978 13.508 ( 1.863 4.996 6.150) 8.139 13.816 ( 16.249 -2.949 -0.417) 16.520 13.855 ( 25.815 0.181 5.669) 26.431 13.936 ( 11.782 -0.826 -2.527) 12.078 14.168 ( 1.402 -6.792 -7.202) 9.999 22.447 ( -20.756 -0.697 -10.374) 23.215 22.473 ( -20.484 -1.316 -11.383) 23.472 49.875 ( 37.465 1.550 2.798) 37.602 50.154 ( 60.938 -4.262 -8.797) 61.717 59.308 ( -16.588 0.655 34.270) 38.079 60.467 ( -19.626 -31.191 13.984) 39.416 ======================= Grid point 321 (105/180) ======================= q-point: ( 0.20 0.25 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.695 ( 3.306 1.919 3.514) 5.193 0.915 ( -4.279 4.012 7.031) 9.156 1.067 ( -1.246 -3.314 -3.701) 5.122 1.141 ( -1.585 0.153 -0.008) 1.592 1.169 ( -0.094 -1.544 0.943) 1.811 1.266 ( 3.556 1.642 1.780) 4.302 1.285 ( 2.349 -0.991 0.787) 2.668 1.502 ( 0.310 -0.240 -1.869) 1.910 2.927 ( 5.974 1.377 -0.224) 6.134 3.092 ( 8.008 -1.747 -5.760) 10.018 3.882 ( -3.834 -0.777 1.767) 4.293 3.923 ( -3.769 -2.364 0.506) 4.478 13.326 ( 7.260 9.676 6.997) 13.974 13.558 ( 3.325 5.528 7.024) 9.537 13.942 ( 3.746 -2.262 -6.027) 7.448 14.153 ( 0.787 -5.921 -5.652) 8.223 14.596 ( 48.486 0.438 4.759) 48.721 14.625 ( 46.961 0.027 4.205) 47.149 21.854 ( -39.628 -0.479 -9.128) 40.669 21.887 ( -39.299 -1.170 -10.139) 40.603 50.896 ( 65.066 5.214 -4.043) 65.399 51.640 ( 85.579 -10.106 -31.656) 91.804 58.821 ( -33.422 2.633 28.378) 43.924 59.906 ( -37.527 -24.900 8.616) 45.853 ======================= Grid point 322 (106/180) ======================= q-point: ( 0.30 0.25 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.754 ( 3.358 2.251 0.679) 4.099 0.882 ( 1.304 3.283 4.659) 5.847 1.037 ( -0.654 -2.571 -3.635) 4.500 1.114 ( -1.389 0.113 0.674) 1.548 1.177 ( 1.136 -1.324 -1.336) 2.197 1.265 ( -1.018 -4.426 -1.316) 4.728 1.370 ( 2.285 2.466 -2.628) 4.267 1.497 ( -1.316 0.525 -3.731) 3.991 3.067 ( 8.203 1.785 -1.995) 8.629 3.253 ( 8.333 -1.767 -7.398) 11.282 3.771 ( -7.356 -0.294 0.907) 7.417 3.830 ( -5.517 -1.700 -0.025) 5.773 13.476 ( 7.743 9.415 8.052) 14.609 13.632 ( 3.967 6.242 8.113) 10.978 14.007 ( 2.846 -0.827 -3.050) 4.253 14.150 ( -0.833 -3.533 -2.787) 4.576 15.696 ( 62.968 0.331 2.803) 63.031 15.712 ( 63.080 0.012 1.948) 63.110 20.924 ( -55.062 -0.184 -7.207) 55.532 20.962 ( -54.849 -0.940 -8.248) 55.473 52.325 ( 79.355 8.490 -9.362) 80.355 53.336 ( 86.249 -11.648 -41.207) 96.294 58.006 ( -49.999 5.209 19.066) 53.764 59.022 ( -52.672 -18.253 -0.666) 55.749 ======================= Grid point 323 (107/180) ======================= q-point: ( 0.40 0.25 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.871 ( 8.542 1.714 -2.009) 8.941 0.933 ( 3.122 1.733 2.887) 4.592 1.068 ( 2.245 -1.021 -1.216) 2.750 1.093 ( 1.093 -0.197 -0.568) 1.248 1.215 ( 2.480 -1.812 -2.529) 3.979 1.235 ( -1.872 -3.575 -2.352) 4.671 1.328 ( -6.336 1.544 -5.139) 8.303 1.439 ( -4.850 0.187 -4.407) 6.556 3.241 ( 9.442 1.858 -2.617) 9.973 3.413 ( 8.034 -1.465 -6.867) 10.670 3.610 ( -8.766 0.588 -0.379) 8.794 3.710 ( -6.722 -1.428 -2.067) 7.176 13.614 ( 6.082 8.645 8.735) 13.712 13.697 ( 2.131 6.956 8.839) 11.448 14.052 ( 1.865 0.109 -0.569) 1.953 14.123 ( -1.827 -1.316 -0.350) 2.279 17.005 ( 70.261 0.377 0.384) 70.263 17.031 ( 70.871 -0.120 -0.617) 70.874 19.738 ( -65.837 0.113 -4.830) 66.014 19.777 ( -65.881 -0.654 -5.894) 66.148 53.914 ( 81.970 10.088 -9.220) 83.102 54.962 ( 79.858 -10.420 -37.247) 88.731 56.887 ( -63.873 7.230 7.518) 64.719 57.871 ( -64.836 -13.552 -12.994) 67.500 ======================= Grid point 324 (108/180) ======================= q-point: (-0.50 0.25 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.979 ( -0.473 0.355 1.420) 1.538 0.979 ( 0.473 0.355 1.420) 1.538 1.140 ( -8.494 2.627 -4.468) 9.950 1.140 ( 8.494 2.627 -4.468) 9.950 1.179 ( -4.235 -3.376 -1.637) 5.658 1.179 ( 4.235 -3.376 -1.637) 5.658 1.318 ( -6.431 -0.694 -4.168) 7.695 1.318 ( 6.431 -0.694 -4.168) 7.695 3.427 ( -9.285 1.494 -1.875) 9.589 3.427 ( 9.285 1.494 -1.875) 9.589 3.571 ( -7.375 -1.424 -4.791) 8.909 3.571 ( 7.375 -1.424 -4.791) 8.909 13.698 ( -2.213 7.739 8.992) 12.069 13.698 ( 2.213 7.739 8.992) 12.069 14.086 ( -1.835 0.020 0.523) 1.908 14.086 ( 1.835 0.020 0.523) 1.908 18.393 ( -71.002 0.321 -2.229) 71.038 18.393 ( 71.002 0.321 -2.229) 71.038 18.429 ( -71.379 -0.363 -3.283) 71.455 18.429 ( 71.379 -0.363 -3.283) 71.455 55.452 ( -72.288 10.101 -3.637) 73.081 55.452 ( 72.288 10.101 -3.637) 73.081 56.528 ( -70.113 -11.613 -25.578) 75.531 56.528 ( 70.113 -11.613 -25.578) 75.531 ======================= Grid point 330 (109/180) ======================= q-point: ( 0.00 0.38 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.714 ( 0.000 5.752 4.036) 7.027 0.979 ( 0.000 -5.774 -0.953) 5.852 1.050 ( 0.000 1.739 6.914) 7.129 1.135 ( 0.000 -1.273 1.453) 1.932 1.184 ( 0.000 0.970 2.044) 2.263 1.229 ( 0.000 0.321 4.561) 4.572 1.290 ( 0.000 3.435 7.033) 7.827 1.458 ( 0.000 -3.092 2.231) 3.813 2.830 ( 0.000 1.041 1.912) 2.177 2.874 ( 0.000 -0.987 0.882) 1.324 3.921 ( 0.000 -0.808 2.058) 2.211 3.928 ( 0.000 -1.490 2.172) 2.634 13.339 ( 0.000 8.761 1.977) 8.982 13.557 ( 0.000 -2.847 2.779) 3.978 13.593 ( 0.000 6.524 4.387) 7.862 13.649 ( 0.000 3.508 5.639) 6.641 13.802 ( 0.000 -4.228 -3.579) 5.539 13.979 ( 0.000 -10.038 -4.488) 10.996 22.638 ( 0.000 -0.465 -10.772) 10.782 22.649 ( 0.000 -1.053 -11.309) 11.358 49.506 ( 0.000 -0.012 5.908) 5.908 49.507 ( 0.000 -0.040 5.961) 5.961 59.507 ( 0.000 4.556 34.845) 35.142 60.060 ( 0.000 -24.975 27.848) 37.407 ======================= Grid point 331 (110/180) ======================= q-point: ( 0.10 0.38 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.722 ( 1.183 5.517 3.069) 6.423 0.981 ( 0.143 -5.949 -1.695) 6.187 1.045 ( -1.211 2.199 5.924) 6.434 1.130 ( -0.285 -1.433 0.692) 1.617 1.183 ( -0.718 0.793 2.423) 2.649 1.239 ( 0.282 -1.152 3.598) 3.788 1.288 ( 1.095 4.817 5.356) 7.286 1.460 ( 0.486 -2.861 1.267) 3.167 2.863 ( 3.410 1.379 0.978) 3.806 2.925 ( 4.970 -1.520 -1.021) 5.297 3.911 ( -1.096 -0.696 2.127) 2.492 3.923 ( -0.860 -1.602 1.891) 2.624 13.407 ( 5.713 10.295 2.471) 12.031 13.625 ( 1.831 6.412 3.079) 7.345 13.735 ( 11.829 -4.832 -2.177) 12.962 13.864 ( 22.257 0.125 5.612) 22.954 13.913 ( 15.691 -1.441 1.225) 15.805 14.015 ( 7.011 -7.858 -1.609) 10.653 22.436 ( -20.587 -0.380 -10.335) 23.039 22.449 ( -20.418 -1.046 -10.869) 23.154 49.917 ( 41.367 2.692 1.608) 41.485 50.065 ( 53.633 -4.435 -4.187) 53.979 59.360 ( -15.199 5.136 32.697) 36.420 59.906 ( -15.825 -23.742 25.336) 38.158 ======================= Grid point 332 (111/180) ======================= q-point: ( 0.20 0.38 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.762 ( 2.601 4.629 0.571) 5.340 0.980 ( -0.597 -4.519 -3.003) 5.459 0.995 ( -3.080 3.159 4.667) 6.422 1.127 ( -0.280 -2.597 0.157) 2.617 1.152 ( -1.676 0.858 0.923) 2.097 1.217 ( -1.775 -2.533 2.179) 3.783 1.357 ( 4.656 4.159 0.892) 6.307 1.482 ( 1.527 -1.773 -1.064) 2.570 2.961 ( 6.515 1.996 -1.160) 6.912 3.052 ( 7.623 -2.244 -4.193) 8.985 3.868 ( -3.574 -0.518 1.821) 4.044 3.883 ( -3.266 -1.490 1.534) 3.904 13.536 ( 7.185 10.770 4.307) 13.645 13.677 ( 3.643 6.020 4.405) 8.302 13.880 ( 5.571 -3.784 -2.566) 7.207 14.012 ( 2.652 -8.007 -2.124) 8.698 14.605 ( 48.162 0.509 4.712) 48.395 14.622 ( 47.212 -0.247 4.452) 47.422 21.847 ( -39.353 -0.170 -9.069) 40.385 21.864 ( -39.150 -0.999 -9.616) 40.326 51.027 ( 69.664 7.866 -7.714) 70.530 51.423 ( 80.858 -11.215 -21.955) 84.533 58.910 ( -31.102 6.672 26.390) 41.331 59.440 ( -31.978 -20.621 18.132) 42.149 ======================= Grid point 333 (112/180) ======================= q-point: ( 0.30 0.38 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.814 ( 3.090 3.651 -1.395) 4.982 0.953 ( -0.087 2.821 1.441) 3.169 0.978 ( 0.576 -2.422 -1.588) 2.953 1.109 ( -0.903 -1.426 0.342) 1.722 1.147 ( 0.641 -1.154 -1.316) 1.864 1.187 ( -1.213 -2.917 0.396) 3.184 1.421 ( 0.887 2.555 -2.987) 4.029 1.494 ( -0.936 -0.786 -3.626) 3.826 3.109 ( 8.457 2.388 -3.024) 9.293 3.211 ( 8.505 -2.392 -6.007) 10.683 3.768 ( -6.443 0.106 0.954) 6.514 3.799 ( -5.306 -1.398 0.607) 5.521 13.676 ( 6.882 10.039 6.169) 13.645 13.761 ( 4.567 6.168 6.151) 9.835 13.975 ( 4.069 -2.365 0.165) 4.710 14.056 ( 1.745 -5.900 0.369) 6.163 15.703 ( 62.988 0.333 2.751) 63.049 15.711 ( 63.033 -0.087 2.288) 63.075 20.923 ( -54.757 0.090 -7.132) 55.219 20.944 ( -54.623 -0.885 -7.705) 55.171 52.529 ( 82.097 11.845 -14.504) 84.205 53.074 ( 86.042 -14.129 -31.459) 92.696 58.144 ( -47.486 8.703 16.460) 51.006 58.661 ( -47.853 -17.094 7.113) 51.310 ======================= Grid point 334 (113/180) ======================= q-point: ( 0.40 0.38 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.913 ( 6.833 2.434 -1.948) 7.511 0.978 ( 1.915 2.642 1.059) 3.430 1.026 ( 4.349 -2.472 -1.348) 5.181 1.102 ( 0.529 -0.103 -1.067) 1.196 1.152 ( -0.824 -2.772 -0.190) 2.898 1.189 ( 2.442 -1.761 -2.806) 4.116 1.365 ( -6.555 2.015 -5.132) 8.565 1.432 ( -5.612 -0.936 -4.733) 7.401 3.284 ( 9.220 2.342 -3.535) 10.148 3.377 ( 8.471 -2.096 -5.889) 10.528 3.626 ( -7.922 1.026 -0.630) 8.013 3.680 ( -6.742 -1.545 -1.519) 7.082 13.794 ( 4.967 8.831 7.410) 12.552 13.838 ( 2.894 6.753 7.430) 10.449 14.036 ( 2.237 -1.794 2.360) 3.714 14.075 ( 0.176 -3.673 2.500) 4.446 17.013 ( 70.314 0.422 0.383) 70.316 17.027 ( 70.651 -0.239 -0.169) 70.652 19.742 ( -65.590 0.321 -4.755) 65.763 19.763 ( -65.607 -0.704 -5.343) 65.828 54.150 ( 82.599 13.308 -14.312) 84.879 54.719 ( 81.748 -13.653 -29.499) 87.974 57.065 ( -62.718 10.534 4.329) 63.744 57.584 ( -62.197 -14.634 -6.268) 64.202 ======================= Grid point 335 (114/180) ======================= q-point: (-0.50 0.38 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.999 ( -0.643 1.644 0.725) 1.909 0.999 ( 0.643 1.644 0.725) 1.909 1.108 ( -2.537 -3.470 -0.760) 4.365 1.108 ( 2.537 -3.470 -0.760) 4.365 1.197 ( -8.223 2.815 -4.501) 9.788 1.197 ( 8.223 2.815 -4.501) 9.788 1.293 ( -7.226 -1.739 -4.489) 8.683 1.293 ( 7.227 -1.739 -4.489) 8.683 3.461 ( -8.666 1.892 -2.528) 9.223 3.461 ( 8.666 1.892 -2.528) 9.223 3.539 ( -7.607 -1.826 -4.091) 8.828 3.539 ( 7.607 -1.826 -4.091) 8.828 13.857 ( -1.212 7.711 7.849) 11.070 13.857 ( 1.212 7.711 7.849) 11.070 14.066 ( -0.951 -2.258 3.275) 4.090 14.066 ( 0.951 -2.258 3.275) 4.090 18.401 ( -70.908 0.446 -2.179) 70.943 18.401 ( 70.908 0.446 -2.179) 70.943 18.420 ( -71.114 -0.475 -2.763) 71.169 18.420 ( 71.114 -0.475 -2.763) 71.169 55.688 ( -70.917 13.316 -7.555) 72.551 55.688 ( 70.917 13.316 -7.555) 72.551 56.266 ( -69.368 -14.320 -19.206) 73.388 56.266 ( 69.368 -14.320 -19.206) 73.388 ======================= Grid point 341 (115/180) ======================= q-point: ( 0.00 -0.50 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.844 ( 0.000 -7.003 1.255) 7.115 0.844 ( 0.000 7.003 1.255) 7.115 1.096 ( 0.000 -2.326 3.384) 4.106 1.096 ( 0.000 2.326 3.384) 4.106 1.210 ( 0.000 -1.398 3.422) 3.697 1.210 ( 0.000 1.398 3.422) 3.697 1.381 ( 0.000 -4.541 4.798) 6.606 1.381 ( 0.000 4.541 4.798) 6.606 2.852 ( 0.000 -1.120 1.400) 1.792 2.852 ( 0.000 1.120 1.400) 1.792 3.912 ( 0.000 -0.086 2.258) 2.259 3.912 ( 0.000 0.086 2.258) 2.259 13.480 ( 0.000 -5.197 0.782) 5.256 13.480 ( 0.000 5.197 0.782) 5.256 13.711 ( 0.000 -4.778 3.226) 5.765 13.711 ( 0.000 4.778 3.226) 5.765 13.776 ( 0.000 -9.496 -0.508) 9.510 13.776 ( 0.000 9.496 -0.508) 9.510 22.636 ( 0.000 -0.279 -10.932) 10.936 22.636 ( 0.000 0.279 -10.932) 10.936 49.507 ( 0.000 -0.028 5.968) 5.968 49.507 ( 0.000 0.028 5.968) 5.968 59.679 ( 0.000 -13.342 32.791) 35.401 59.679 ( 0.000 13.342 32.791) 35.401 ======================= Grid point 343 (116/180) ======================= q-point: ( 0.10 -0.50 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.849 ( 0.618 -6.808 0.368) 6.846 0.849 ( 0.618 6.808 0.368) 6.846 1.091 ( -0.618 -2.224 2.547) 3.437 1.091 ( -0.618 2.224 2.547) 3.437 1.208 ( -0.726 -1.532 3.410) 3.808 1.208 ( -0.726 1.532 3.410) 3.808 1.386 ( 1.127 -4.452 3.233) 5.617 1.386 ( 1.127 4.452 3.233) 5.617 2.893 ( 4.117 -1.597 0.065) 4.416 2.893 ( 4.117 1.597 0.065) 4.416 3.905 ( -0.961 -0.222 2.177) 2.390 3.905 ( -0.961 0.222 2.177) 2.390 13.593 ( 7.558 -7.901 -1.262) 11.007 13.593 ( 7.558 7.901 -1.262) 11.007 13.786 ( 3.337 -7.571 0.816) 8.314 13.786 ( 3.337 7.571 0.816) 8.314 13.915 ( 21.799 -2.012 4.963) 22.447 13.915 ( 21.799 2.012 4.963) 22.447 22.435 ( -20.454 -0.329 -10.491) 22.990 22.435 ( -20.454 0.329 -10.491) 22.990 49.982 ( 46.819 -3.774 -0.648) 46.975 49.982 ( 46.819 3.774 -0.648) 46.975 59.538 ( -14.615 -13.270 30.390) 36.238 59.538 ( -14.615 13.270 30.390) 36.238 ======================= Grid point 345 (117/180) ======================= q-point: ( 0.20 -0.50 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.869 ( 1.235 -5.747 -1.748) 6.133 0.869 ( 1.235 5.747 -1.748) 6.133 1.066 ( -1.813 -3.401 2.049) 4.365 1.066 ( -1.813 3.401 2.049) 4.365 1.176 ( -1.924 -1.585 1.859) 3.110 1.176 ( -1.924 1.585 1.859) 3.110 1.432 ( 2.971 -3.227 -0.133) 4.388 1.432 ( 2.971 3.227 -0.133) 4.388 3.005 ( 7.093 -2.327 -2.541) 7.885 3.005 ( 7.093 2.327 -2.541) 7.886 3.865 ( -3.281 -0.321 1.850) 3.780 3.865 ( -3.281 0.321 1.850) 3.780 13.720 ( 5.932 -5.746 1.090) 8.331 13.720 ( 5.932 5.746 1.090) 8.331 13.859 ( 4.368 -5.477 1.262) 7.118 13.859 ( 4.368 5.477 1.262) 7.118 14.615 ( 47.713 -0.448 4.634) 47.940 14.615 ( 47.713 0.448 4.634) 47.940 21.849 ( -39.163 -0.432 -9.224) 40.237 21.849 ( -39.163 0.432 -9.224) 40.237 51.207 ( 75.200 -10.117 -13.630) 77.092 51.207 ( 75.200 10.117 -13.630) 77.092 59.103 ( -30.114 -13.080 23.432) 40.337 59.103 ( -30.114 13.080 23.432) 40.337 ======================= Grid point 347 (118/180) ======================= q-point: ( 0.30 -0.50 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.894 ( 1.805 -4.142 -2.857) 5.345 0.894 ( 1.805 4.142 -2.857) 5.345 1.042 ( -0.239 -4.240 1.398) 4.471 1.042 ( -0.239 4.240 1.398) 4.471 1.151 ( -0.667 -1.028 0.024) 1.225 1.151 ( -0.667 1.028 0.024) 1.225 1.467 ( -0.226 -1.905 -3.355) 3.865 1.467 ( -0.226 1.905 -3.355) 3.865 3.160 ( 8.567 -2.614 -4.429) 9.992 3.160 ( 8.567 2.614 -4.429) 9.992 3.777 ( -5.656 -0.761 0.895) 5.777 3.777 ( -5.656 0.761 0.895) 5.777 13.832 ( 5.500 -2.572 3.916) 7.225 13.832 ( 5.500 2.572 3.916) 7.225 13.944 ( 3.860 -2.502 3.031) 5.509 13.944 ( 3.860 2.502 3.031) 5.509 15.708 ( 63.006 -0.228 2.580) 63.059 15.708 ( 63.006 0.228 2.580) 63.059 20.929 ( -54.580 -0.525 -7.291) 55.067 20.929 ( -54.580 0.525 -7.291) 55.067 52.789 ( 84.578 -13.967 -22.013) 88.505 52.789 ( 84.578 13.967 -22.013) 88.505 58.359 ( -46.283 -12.966 12.682) 49.710 58.359 ( -46.283 12.966 12.682) 49.710 ======================= Grid point 349 (119/180) ======================= q-point: ( 0.40 -0.50 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.966 ( 5.372 -2.766 -2.086) 6.392 0.966 ( 5.371 2.766 -2.086) 6.392 1.049 ( 0.505 -3.613 0.494) 3.681 1.049 ( 0.505 3.613 0.494) 3.681 1.155 ( 1.603 -1.584 -1.697) 2.821 1.155 ( 1.603 1.584 -1.697) 2.821 1.404 ( -6.224 -1.744 -4.967) 8.152 1.404 ( -6.224 1.744 -4.967) 8.152 3.332 ( 8.881 -2.416 -4.686) 10.328 3.332 ( 8.881 2.416 -4.686) 10.328 3.651 ( -7.158 -1.374 -1.030) 7.361 3.651 ( -7.158 1.374 -1.030) 7.361 13.929 ( 4.271 -1.263 5.580) 7.140 13.929 ( 4.271 1.263 5.580) 7.140 13.996 ( 1.283 -0.873 4.896) 5.136 13.996 ( 1.283 0.873 4.896) 5.136 17.021 ( 70.447 -0.361 0.201) 70.449 17.021 ( 70.447 0.361 0.201) 70.449 19.751 ( -65.491 -0.559 -4.919) 65.678 19.751 ( -65.491 0.559 -4.919) 65.678 54.433 ( 82.652 -14.612 -21.317) 86.599 54.433 ( 82.652 14.612 -21.317) 86.599 57.304 ( -61.682 -13.193 -0.321) 63.078 57.304 ( -61.682 13.193 -0.321) 63.078 ======================= Grid point 351 (120/180) ======================= q-point: (-0.50 -0.50 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.044 ( -1.609 -2.813 0.026) 3.241 1.044 ( 1.508 -2.799 0.026) 3.180 1.044 ( -1.508 2.799 0.026) 3.180 1.044 ( 1.609 2.813 0.026) 3.241 1.250 ( -8.034 -2.452 -4.576) 9.566 1.250 ( -7.462 1.949 -4.576) 8.968 1.250 ( 7.462 -1.949 -4.576) 8.968 1.250 ( 8.034 2.452 -4.576) 9.566 3.500 ( -8.234 -1.970 -3.300) 9.087 3.500 ( -8.099 1.824 -3.300) 8.933 3.500 ( 8.099 -1.824 -3.300) 8.933 3.500 ( 8.234 1.970 -3.300) 9.087 13.990 ( -0.416 -5.294 5.893) 7.933 13.990 ( -0.209 -5.291 5.893) 7.922 13.990 ( 0.209 5.291 5.893) 7.922 13.990 ( 0.416 5.294 5.893) 7.933 18.411 ( -71.019 -0.504 -2.352) 71.060 18.411 ( -71.019 0.504 -2.352) 71.060 18.411 ( 71.019 -0.504 -2.352) 71.060 18.411 ( 71.019 0.504 -2.352) 71.060 55.971 ( -73.984 -14.320 -12.882) 76.451 55.971 ( -72.616 12.446 -12.882) 74.793 55.971 ( 72.616 -12.446 -12.882) 74.793 55.971 ( 73.984 14.320 -12.882) 76.451 ======================= Grid point 396 (121/180) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.783 ( 0.000 0.000 7.881) 7.881 1.025 ( 0.000 0.000 -4.680) 4.680 1.134 ( 0.000 0.000 7.796) 7.796 1.144 ( 0.000 0.000 7.740) 7.740 1.298 ( 0.000 0.000 3.698) 3.698 1.319 ( 0.000 0.000 0.713) 0.713 1.336 ( 0.000 0.000 0.481) 0.481 1.449 ( 0.000 0.000 -3.868) 3.868 2.847 ( 0.000 0.000 2.159) 2.159 2.901 ( 0.000 0.000 -0.597) 0.597 3.993 ( 0.000 0.000 1.087) 1.087 4.026 ( 0.000 0.000 -1.021) 1.021 13.155 ( 0.000 0.000 11.448) 11.448 13.584 ( 0.000 0.000 10.978) 10.978 13.668 ( 0.000 0.000 -14.078) 14.078 13.697 ( 0.000 0.000 5.278) 5.278 13.733 ( 0.000 0.000 3.492) 3.492 14.068 ( 0.000 0.000 -13.355) 13.355 22.491 ( 0.000 0.000 -6.982) 6.982 22.504 ( 0.000 0.000 -7.903) 7.903 49.601 ( 0.000 0.000 3.485) 3.485 49.602 ( 0.000 0.000 3.509) 3.509 60.206 ( 0.000 0.000 34.207) 34.207 61.265 ( 0.000 0.000 -20.637) 20.637 ======================= Grid point 397 (122/180) ======================= q-point: ( 0.10 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.800 ( 1.705 0.000 7.457) 7.649 1.033 ( 0.740 0.000 -4.566) 4.625 1.087 ( -4.856 0.000 7.955) 9.319 1.157 ( 1.235 0.000 5.854) 5.983 1.250 ( -5.243 0.000 0.474) 5.265 1.289 ( -0.889 0.000 3.693) 3.798 1.347 ( 0.062 0.000 -0.946) 0.948 1.440 ( -0.924 0.000 -3.836) 3.946 2.863 ( 1.735 0.000 2.018) 2.661 2.932 ( 3.148 0.000 -1.847) 3.650 3.979 ( -1.476 0.000 1.036) 1.804 4.015 ( -1.413 0.000 -1.312) 1.928 13.196 ( 4.125 0.000 11.389) 12.113 13.587 ( 0.717 0.000 8.839) 8.868 13.708 ( 3.575 0.000 -11.199) 11.755 13.951 ( 25.712 0.000 4.751) 26.148 13.982 ( 25.194 0.000 3.251) 25.403 14.073 ( 0.435 0.000 -12.676) 12.683 22.292 ( -20.197 0.000 -6.665) 21.269 22.309 ( -19.941 0.000 -7.678) 21.368 49.920 ( 32.348 0.000 3.838) 32.575 50.076 ( 45.998 0.000 -5.555) 46.332 59.989 ( -22.164 0.000 32.464) 39.308 61.008 ( -26.068 0.000 -19.957) 32.830 ======================= Grid point 398 (123/180) ======================= q-point: ( 0.20 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.846 ( 3.010 0.000 6.440) 7.109 0.958 ( -7.440 0.000 8.628) 11.393 1.054 ( 1.482 0.000 -4.188) 4.442 1.123 ( -5.716 0.000 -1.344) 5.872 1.210 ( 2.531 0.000 1.685) 3.040 1.264 ( -1.634 0.000 3.599) 3.953 1.340 ( -0.773 0.000 -3.576) 3.659 1.413 ( -1.832 0.000 -3.746) 4.170 2.918 ( 4.049 0.000 1.392) 4.281 3.018 ( 5.547 0.000 -4.337) 7.041 3.924 ( -4.557 0.000 0.779) 4.623 3.959 ( -4.392 0.000 -1.303) 4.582 13.308 ( 7.056 0.000 11.150) 13.195 13.619 ( 2.521 0.000 8.569) 8.932 13.790 ( 4.488 0.000 -9.049) 10.101 14.081 ( 0.210 0.000 -10.788) 10.790 14.669 ( 46.871 0.000 3.392) 46.994 14.687 ( 46.138 0.000 2.523) 46.207 21.715 ( -38.562 0.000 -5.785) 38.993 21.737 ( -38.287 0.000 -7.000) 38.921 50.817 ( 58.339 0.000 4.146) 58.487 51.266 ( 72.494 0.000 -21.764) 75.691 59.349 ( -43.233 0.000 27.739) 51.367 60.271 ( -48.640 0.000 -19.071) 52.245 ======================= Grid point 399 (124/180) ======================= q-point: ( 0.30 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.842 ( -3.488 0.000 7.920) 8.654 0.913 ( 3.733 0.000 5.320) 6.499 1.039 ( -1.932 0.000 -1.571) 2.490 1.088 ( 1.739 0.000 -3.189) 3.632 1.229 ( -1.809 0.000 2.955) 3.465 1.246 ( -0.531 0.000 -3.686) 3.724 1.320 ( -0.662 0.000 -5.494) 5.534 1.369 ( -2.626 0.000 -3.613) 4.466 3.023 ( 6.786 0.000 0.593) 6.811 3.145 ( 7.444 0.000 -6.050) 9.593 3.794 ( -8.571 0.000 0.820) 8.610 3.847 ( -7.084 0.000 -1.569) 7.256 13.459 ( 7.993 0.000 10.630) 13.300 13.678 ( 3.151 0.000 9.306) 9.825 13.873 ( 3.883 0.000 -7.566) 8.504 14.076 ( -0.809 0.000 -8.197) 8.237 15.733 ( 61.004 0.000 1.736) 61.029 15.740 ( 60.838 0.000 1.216) 60.850 20.810 ( -53.591 0.000 -4.497) 53.779 20.837 ( -53.429 0.000 -5.888) 53.752 52.136 ( 75.425 0.000 4.401) 75.553 52.794 ( 82.433 0.000 -31.558) 88.267 58.319 ( -61.840 0.000 21.345) 65.420 59.146 ( -65.876 0.000 -20.094) 68.872 ======================= Grid point 400 (125/180) ======================= q-point: ( 0.40 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.845 ( 3.825 0.000 2.885) 4.792 0.988 ( 3.859 0.000 4.383) 5.840 1.051 ( 1.299 0.000 -4.474) 4.659 1.104 ( -0.772 0.000 0.532) 0.938 1.183 ( -3.533 0.000 -2.595) 4.384 1.211 ( 0.679 0.000 -0.420) 0.798 1.303 ( -2.303 0.000 -5.091) 5.588 1.313 ( -3.117 0.000 -3.425) 4.631 3.183 ( 9.500 0.000 0.181) 9.502 3.306 ( 8.967 0.000 -6.116) 10.855 3.604 ( -10.599 0.000 0.788) 10.628 3.686 ( -9.230 0.000 -3.022) 9.712 13.605 ( 6.669 0.000 9.896) 11.933 13.724 ( 1.075 0.000 9.590) 9.650 13.940 ( 3.105 0.000 -6.043) 6.795 14.048 ( -2.090 0.000 -5.850) 6.212 17.001 ( 68.089 0.000 0.211) 68.089 17.015 ( 68.666 0.000 -0.670) 68.669 19.655 ( -64.053 0.000 -2.965) 64.121 19.683 ( -64.115 0.000 -4.402) 64.266 53.699 ( 83.329 0.000 5.490) 83.510 54.429 ( 83.962 0.000 -32.487) 90.028 56.974 ( -74.580 0.000 14.468) 75.970 57.739 ( -77.401 0.000 -23.631) 80.928 ======================= Grid point 401 (126/180) ======================= q-point: (-0.50 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.968 ( -7.602 0.000 -4.084) 8.629 0.968 ( 7.602 0.000 -4.084) 8.629 1.059 ( -3.272 0.000 3.416) 4.730 1.059 ( 3.272 0.000 3.416) 4.730 1.223 ( -5.221 0.000 -1.906) 5.558 1.223 ( 5.221 0.000 -1.906) 5.558 1.252 ( -2.936 0.000 -2.948) 4.160 1.252 ( 2.936 0.000 -2.948) 4.160 3.383 ( -10.169 0.000 0.225) 10.171 3.383 ( 10.169 0.000 0.225) 10.171 3.500 ( -9.085 0.000 -4.750) 10.252 3.500 ( 9.085 0.000 -4.750) 10.252 13.705 ( -3.213 0.000 9.438) 9.970 13.705 ( 3.213 0.000 9.438) 9.970 13.998 ( -2.859 0.000 -4.995) 5.756 13.998 ( 2.859 0.000 -4.995) 5.756 18.348 ( -69.021 0.000 -1.355) 69.034 18.348 ( 69.021 0.000 -1.355) 69.034 18.372 ( -69.376 0.000 -2.627) 69.426 18.372 ( 69.376 0.000 -2.627) 69.426 55.283 ( -68.473 0.000 4.966) 68.653 55.283 ( 68.473 0.000 4.966) 68.653 56.212 ( -68.987 0.000 -24.742) 73.290 56.212 ( 68.987 0.000 -24.742) 73.290 ======================= Grid point 407 (127/180) ======================= q-point: ( 0.00 0.12 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.772 ( 0.000 -0.792 7.892) 7.932 1.014 ( 0.000 -0.975 -4.338) 4.446 1.156 ( 0.000 1.648 6.025) 6.246 1.162 ( 0.000 1.535 7.162) 7.324 1.275 ( 0.000 -3.569 0.167) 3.573 1.284 ( 0.000 -0.828 2.494) 2.628 1.349 ( 0.000 0.987 2.493) 2.682 1.471 ( 0.000 1.505 -2.713) 3.102 2.849 ( 0.000 0.185 2.110) 2.118 2.899 ( 0.000 -0.158 -0.479) 0.505 3.985 ( 0.000 -0.676 1.059) 1.257 4.013 ( 0.000 -1.235 -0.630) 1.386 13.191 ( 0.000 3.475 10.460) 11.022 13.587 ( 0.000 0.435 9.576) 9.586 13.651 ( 0.000 -1.604 -10.231) 10.356 13.708 ( 0.000 1.046 5.792) 5.885 13.741 ( 0.000 0.769 0.392) 0.863 14.049 ( 0.000 -1.985 -12.074) 12.236 22.486 ( 0.000 -0.480 -6.954) 6.970 22.497 ( 0.000 -0.646 -7.772) 7.798 49.601 ( 0.000 0.001 3.533) 3.533 49.603 ( 0.000 0.024 3.532) 3.532 60.175 ( 0.000 -2.820 32.782) 32.903 61.116 ( 0.000 -13.943 -15.206) 20.631 ======================= Grid point 408 (128/180) ======================= q-point: ( 0.10 0.12 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.782 ( 1.116 -1.292 7.522) 7.713 1.020 ( 0.483 -1.149 -4.431) 4.603 1.113 ( -4.357 1.976 6.646) 8.189 1.177 ( 1.444 1.791 5.228) 5.712 1.228 ( -4.188 -2.022 0.143) 4.652 1.279 ( -0.764 -0.960 2.776) 3.035 1.339 ( -0.848 -0.197 0.827) 1.201 1.458 ( -1.156 1.262 -3.176) 3.608 2.865 ( 1.791 0.242 1.935) 2.647 2.930 ( 3.084 -0.235 -1.668) 3.514 3.973 ( -1.435 -0.632 1.008) 1.864 4.002 ( -1.362 -1.207 -0.909) 2.034 13.236 ( 4.429 3.834 10.468) 11.996 13.599 ( 1.212 1.125 7.730) 7.905 13.708 ( 4.218 -0.073 -9.832) 10.699 13.956 ( 25.323 0.351 4.705) 25.758 13.967 ( 21.106 -1.385 0.718) 21.163 14.069 ( 4.761 -0.466 -9.184) 10.356 22.288 ( -20.145 -0.429 -6.637) 21.214 22.302 ( -19.897 -0.605 -7.546) 21.288 49.923 ( 32.733 0.371 3.681) 32.941 50.068 ( 45.275 -0.770 -4.970) 45.553 59.964 ( -21.615 -2.293 31.082) 37.929 60.872 ( -24.814 -12.755 -15.021) 31.687 ======================= Grid point 409 (129/180) ======================= q-point: ( 0.20 0.12 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.813 ( 1.741 -2.242 6.472) 7.067 0.993 ( -5.581 1.943 6.237) 8.592 1.037 ( -0.250 -1.023 -3.150) 3.322 1.132 ( -4.429 0.524 -0.668) 4.509 1.219 ( 2.048 0.515 1.405) 2.536 1.257 ( -1.058 -0.201 2.432) 2.660 1.320 ( -1.205 -1.439 -1.676) 2.516 1.429 ( -1.785 1.105 -4.094) 4.601 2.922 ( 4.140 0.383 1.247) 4.341 3.015 ( 5.521 -0.332 -4.072) 6.868 3.919 ( -4.485 -0.533 0.766) 4.581 3.949 ( -4.219 -0.999 -0.962) 4.442 13.354 ( 7.344 4.432 10.379) 13.465 13.641 ( 3.073 2.086 7.890) 8.721 13.799 ( 4.924 0.870 -8.090) 9.510 14.068 ( 1.035 -1.279 -9.803) 9.940 14.671 ( 46.844 0.215 3.382) 46.967 14.689 ( 46.018 0.192 2.520) 46.087 21.712 ( -38.467 -0.288 -5.758) 38.897 21.732 ( -38.201 -0.484 -6.865) 38.816 50.831 ( 58.929 1.351 3.500) 59.049 51.245 ( 72.013 -2.051 -20.347) 74.861 59.338 ( -42.352 -0.924 26.462) 49.947 60.168 ( -46.810 -9.841 -15.224) 50.197 ======================= Grid point 410 (130/180) ======================= q-point: ( 0.30 0.12 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.824 ( -0.555 -1.192 6.492) 6.624 0.933 ( 0.614 1.418 4.955) 5.190 1.025 ( -0.248 -1.066 -1.504) 1.860 1.097 ( 0.486 0.707 -1.906) 2.090 1.216 ( -1.473 -1.326 2.299) 3.035 1.258 ( -1.064 1.214 -4.137) 4.441 1.291 ( -1.197 -2.095 -3.132) 3.954 1.389 ( -2.350 1.171 -4.866) 5.529 3.029 ( 6.864 0.556 0.392) 6.898 3.142 ( 7.460 -0.339 -5.764) 9.434 3.791 ( -8.373 -0.272 0.801) 8.415 3.840 ( -6.956 -0.716 -1.351) 7.122 13.508 ( 8.102 4.801 10.048) 13.771 13.710 ( 3.626 3.058 8.839) 10.031 13.891 ( 4.282 1.659 -6.716) 8.136 14.079 ( -0.075 0.155 -7.336) 7.338 15.736 ( 61.041 0.225 1.748) 61.067 15.742 ( 60.855 0.185 1.271) 60.869 20.809 ( -53.477 -0.088 -4.467) 53.663 20.834 ( -53.318 -0.299 -5.749) 53.627 52.161 ( 75.970 2.470 3.346) 76.084 52.769 ( 82.472 -2.470 -29.846) 87.742 58.326 ( -60.964 0.767 20.153) 64.213 59.077 ( -64.262 -6.614 -17.272) 66.870 ======================= Grid point 411 (131/180) ======================= q-point: ( 0.40 0.12 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.852 ( 4.201 0.677 2.667) 5.022 0.978 ( 2.964 -0.696 2.305) 3.819 1.061 ( 2.962 0.615 -1.630) 3.437 1.102 ( -0.842 -0.065 0.315) 0.902 1.186 ( -4.428 0.311 -2.725) 5.209 1.203 ( 0.689 -0.813 -1.096) 1.529 1.263 ( -2.325 -2.429 -3.372) 4.761 1.336 ( -3.454 0.845 -4.845) 6.010 3.190 ( 9.481 0.618 -0.043) 9.501 3.303 ( 8.990 -0.303 -5.872) 10.742 3.605 ( -10.421 0.110 0.682) 10.444 3.681 ( -9.140 -0.527 -2.827) 9.582 13.655 ( 6.565 4.781 9.476) 12.480 13.764 ( 1.425 3.818 9.201) 10.063 13.964 ( 3.277 2.222 -5.229) 6.559 14.063 ( -1.538 1.389 -5.064) 5.471 17.004 ( 68.103 0.287 0.237) 68.104 17.017 ( 68.641 0.179 -0.579) 68.644 19.656 ( -63.954 0.115 -2.935) 64.021 19.682 ( -64.007 -0.091 -4.266) 64.149 53.733 ( 83.659 3.308 4.291) 83.834 54.408 ( 84.322 -2.126 -30.822) 89.804 56.994 ( -74.264 2.020 13.341) 75.480 57.696 ( -76.456 -4.243 -21.503) 79.535 ======================= Grid point 412 (132/180) ======================= q-point: (-0.50 0.12 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.971 ( -6.222 0.309 -3.090) 6.954 0.971 ( 6.222 0.309 -3.090) 6.954 1.067 ( -1.613 0.786 2.165) 2.812 1.067 ( 1.613 0.786 2.165) 2.812 1.202 ( -3.913 -1.807 -1.333) 4.512 1.202 ( 3.913 -1.807 -1.333) 4.512 1.253 ( -4.168 -0.151 -3.279) 5.306 1.253 ( 4.168 -0.151 -3.279) 5.306 3.388 ( -10.063 0.497 0.042) 10.076 3.388 ( 10.063 0.497 0.042) 10.076 3.496 ( -9.056 -0.420 -4.544) 10.141 3.496 ( 9.056 -0.420 -4.544) 10.141 13.751 ( -2.946 4.408 9.087) 10.520 13.751 ( 2.946 4.408 9.087) 10.520 14.021 ( -2.625 2.153 -4.225) 5.420 14.021 ( 2.625 2.153 -4.225) 5.420 18.351 ( -68.982 0.257 -1.325) 68.995 18.351 ( 68.982 0.257 -1.325) 68.995 18.373 ( -69.311 0.083 -2.504) 69.356 18.373 ( 69.311 0.083 -2.504) 69.356 55.321 ( -68.159 3.756 4.038) 68.382 55.321 ( 68.159 3.756 4.038) 68.382 56.178 ( -68.466 -3.345 -23.224) 72.375 56.178 ( 68.466 -3.345 -23.224) 72.375 ======================= Grid point 418 (133/180) ======================= q-point: ( 0.00 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.766 ( 0.000 0.476 6.920) 6.936 0.989 ( 0.000 -1.621 -4.231) 4.530 1.172 ( 0.000 -0.416 1.986) 2.029 1.177 ( 0.000 -1.998 4.600) 5.015 1.220 ( 0.000 0.280 2.277) 2.294 1.284 ( 0.000 0.915 2.385) 2.554 1.371 ( 0.000 1.367 4.778) 4.969 1.493 ( 0.000 0.511 -1.130) 1.240 2.854 ( 0.000 0.408 1.907) 1.950 2.894 ( 0.000 -0.316 -0.141) 0.346 3.968 ( 0.000 -0.980 1.013) 1.410 3.983 ( 0.000 -1.612 0.166) 1.621 13.284 ( 0.000 5.405 7.572) 9.303 13.608 ( 0.000 -2.649 -6.030) 6.586 13.608 ( 0.000 1.862 6.810) 7.060 13.734 ( 0.000 1.417 6.061) 6.224 13.759 ( 0.000 0.884 -1.481) 1.725 13.989 ( 0.000 -3.921 -8.632) 9.481 22.473 ( 0.000 -0.697 -6.894) 6.929 22.481 ( 0.000 -0.924 -7.458) 7.515 49.602 ( 0.000 0.034 3.628) 3.629 49.603 ( 0.000 0.033 3.593) 3.593 60.112 ( 0.000 -2.964 29.000) 29.151 60.768 ( 0.000 -19.298 -3.223) 19.566 ======================= Grid point 419 (134/180) ======================= q-point: ( 0.10 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.767 ( 0.316 0.100 6.541) 6.549 0.989 ( -0.114 -1.982 -4.517) 4.934 1.136 ( -3.325 -0.200 3.845) 5.087 1.174 ( -1.161 -2.485 0.941) 2.900 1.220 ( 0.125 1.704 3.336) 3.748 1.278 ( -0.436 1.272 2.207) 2.585 1.343 ( -2.429 0.676 3.700) 4.477 1.476 ( -1.470 0.307 -2.055) 2.545 2.873 ( 1.935 0.499 1.647) 2.590 2.923 ( 2.912 -0.441 -1.166) 3.168 3.956 ( -1.333 -0.914 0.959) 1.879 3.973 ( -1.253 -1.583 -0.068) 2.020 13.340 ( 5.335 6.202 7.797) 11.302 13.629 ( 2.365 1.724 3.698) 4.716 13.702 ( 5.964 -0.417 -5.062) 7.834 13.928 ( 12.877 -2.258 -2.832) 13.377 13.968 ( 24.776 0.747 4.619) 25.214 14.052 ( 12.845 -1.230 -2.995) 13.247 22.277 ( -20.005 -0.613 -6.581) 21.068 22.287 ( -19.795 -0.873 -7.225) 21.090 49.935 ( 33.861 0.812 3.142) 34.017 50.046 ( 43.334 -1.330 -3.440) 43.491 59.913 ( -20.293 -2.223 27.387) 34.159 60.551 ( -22.060 -17.836 -3.950) 28.642 ======================= Grid point 420 (135/180) ======================= q-point: ( 0.20 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 404 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.783 ( 1.216 -0.533 5.182) 5.350 0.978 ( -1.247 -2.490 -4.036) 4.904 1.052 ( -4.389 1.341 4.975) 6.769 1.138 ( -2.003 -0.040 -0.282) 2.023 1.205 ( -1.609 -1.112 2.628) 3.276 1.287 ( 1.145 2.196 -0.667) 2.565 1.295 ( -2.323 -0.580 1.774) 2.980 1.444 ( -1.715 0.256 -4.070) 4.424 2.933 ( 4.379 0.733 0.791) 4.510 3.005 ( 5.429 -0.630 -3.328) 6.399 3.905 ( -4.281 -0.754 0.751) 4.412 3.924 ( -3.853 -1.332 -0.233) 4.083 13.474 ( 8.042 7.235 8.163) 13.551 13.696 ( 4.385 3.170 5.833) 7.956 13.819 ( 6.025 0.955 -5.351) 8.115 14.028 ( 2.880 -2.752 -7.123) 8.161 14.677 ( 46.742 0.378 3.339) 46.862 14.693 ( 45.861 0.194 2.582) 45.934 21.705 ( -38.226 -0.389 -5.706) 38.651 21.720 ( -37.999 -0.713 -6.525) 38.562 50.871 ( 60.579 2.644 1.541) 60.657 51.187 ( 70.598 -3.606 -16.543) 72.600 59.323 ( -40.217 -0.286 22.974) 46.317 59.917 ( -42.709 -14.173 -6.222) 45.427 ======================= Grid point 421 (136/180) ======================= q-point: ( 0.30 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.810 ( 1.703 -0.114 4.331) 4.655 0.947 ( -0.844 -0.599 -0.409) 1.113 1.012 ( 0.625 0.262 2.915) 2.993 1.113 ( -0.541 0.926 -0.550) 1.206 1.176 ( -1.102 -2.516 0.853) 2.876 1.249 ( -2.307 -1.909 0.314) 3.011 1.293 ( -1.413 2.072 -4.813) 5.428 1.404 ( -2.468 0.334 -5.568) 6.100 3.045 ( 7.057 1.002 -0.208) 7.131 3.132 ( 7.489 -0.680 -4.954) 9.005 3.785 ( -7.852 -0.297 0.725) 7.891 3.821 ( -6.706 -1.048 -0.836) 6.838 13.637 ( 8.251 7.645 8.356) 14.013 13.789 ( 4.784 4.548 7.440) 9.946 13.931 ( 5.226 2.079 -4.401) 7.142 14.075 ( 1.797 -0.683 -4.977) 5.336 15.742 ( 61.114 0.338 1.773) 61.141 15.746 ( 60.908 0.258 1.413) 60.925 20.807 ( -53.194 -0.087 -4.418) 53.377 20.826 ( -53.054 -0.462 -5.392) 53.329 52.232 ( 77.410 4.572 0.225) 77.545 52.698 ( 82.436 -4.577 -25.117) 86.299 58.353 ( -58.826 2.126 16.817) 61.220 58.904 ( -60.593 -10.020 -10.301) 62.274 ======================= Grid point 422 (137/180) ======================= q-point: ( 0.40 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 404 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.871 ( 5.094 1.277 2.001) 5.620 0.969 ( 2.466 -0.142 0.106) 2.472 1.062 ( 3.774 -0.574 1.547) 4.119 1.104 ( -0.478 0.186 0.321) 0.605 1.171 ( 0.500 -1.870 -1.386) 2.381 1.197 ( -3.655 -0.611 -1.841) 4.138 1.226 ( -4.090 -0.169 -4.146) 5.826 1.342 ( -4.276 -0.240 -5.428) 6.915 3.207 ( 9.424 1.082 -0.687) 9.511 3.294 ( 9.048 -0.629 -5.167) 10.438 3.609 ( -9.962 0.303 0.357) 9.973 3.667 ( -8.955 -0.854 -2.308) 9.288 13.781 ( 6.196 7.384 8.219) 12.667 13.863 ( 2.324 5.690 8.021) 10.105 14.017 ( 3.630 2.794 -3.030) 5.492 14.093 ( -0.093 1.282 -2.927) 3.197 17.011 ( 68.146 0.431 0.284) 68.148 17.021 ( 68.567 0.233 -0.342) 68.568 19.660 ( -63.714 0.209 -2.886) 63.779 19.679 ( -63.747 -0.174 -3.910) 63.867 53.826 ( 84.494 5.894 0.780) 84.703 54.344 ( 85.151 -4.223 -26.139) 89.172 57.054 ( -73.419 3.965 10.073) 74.213 57.580 ( -74.342 -6.964 -15.953) 76.353 ======================= Grid point 423 (138/180) ======================= q-point: (-0.50 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.982 ( -3.615 0.833 -1.234) 3.910 0.982 ( 3.615 0.833 -1.234) 3.910 1.089 ( -2.016 1.233 -0.579) 2.433 1.089 ( 2.016 1.233 -0.579) 2.433 1.159 ( -3.069 -2.267 -0.161) 3.819 1.159 ( 3.069 -2.267 -0.161) 3.819 1.242 ( -5.082 -1.001 -3.605) 6.311 1.242 ( 5.082 -1.001 -3.605) 6.311 3.402 ( -9.789 0.891 -0.478) 9.841 3.402 ( 9.789 0.891 -0.478) 9.841 3.484 ( -9.008 -0.761 -3.970) 9.873 3.484 ( 9.008 -0.761 -3.970) 9.873 13.866 ( -2.218 6.662 8.005) 10.648 13.866 ( 2.218 6.662 8.005) 10.648 14.072 ( -1.976 2.553 -2.141) 3.874 14.072 ( 1.976 2.553 -2.141) 3.874 18.358 ( -68.889 0.404 -1.277) 68.902 18.358 ( 68.889 0.404 -1.277) 68.902 18.374 ( -69.143 0.078 -2.187) 69.178 18.374 ( 69.143 0.078 -2.187) 69.178 55.428 ( -67.366 6.802 1.373) 67.723 55.428 ( 67.366 6.802 1.373) 67.723 56.082 ( -67.297 -6.179 -19.153) 70.242 56.082 ( 67.297 -6.179 -19.153) 70.242 ======================= Grid point 429 (139/180) ======================= q-point: ( 0.00 0.38 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.797 ( 0.000 2.625 4.346) 5.077 0.941 ( 0.000 -3.306 -2.754) 4.303 1.130 ( 0.000 -1.449 1.833) 2.337 1.149 ( 0.000 -1.477 0.276) 1.502 1.252 ( 0.000 1.891 4.079) 4.496 1.298 ( 0.000 0.042 2.232) 2.233 1.410 ( 0.000 2.401 4.993) 5.540 1.489 ( 0.000 -0.920 0.704) 1.159 2.864 ( 0.000 0.566 1.500) 1.603 2.886 ( 0.000 -0.464 0.365) 0.590 3.950 ( 0.000 -0.710 1.005) 1.230 3.955 ( 0.000 -1.053 0.768) 1.304 13.391 ( 0.000 5.007 3.366) 6.033 13.548 ( 0.000 -3.241 -3.303) 4.627 13.669 ( 0.000 4.261 3.835) 5.733 13.760 ( 0.000 1.172 5.067) 5.201 13.772 ( 0.000 0.362 -0.362) 0.512 13.895 ( 0.000 -5.456 -3.890) 6.701 22.461 ( 0.000 -0.487 -6.860) 6.878 22.464 ( 0.000 -0.681 -7.132) 7.165 49.603 ( 0.000 0.056 3.697) 3.697 49.604 ( 0.000 0.013 3.663) 3.663 60.084 ( 0.000 0.859 23.749) 23.764 60.407 ( 0.000 -15.690 8.449) 17.820 ======================= Grid point 430 (140/180) ======================= q-point: ( 0.10 0.38 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.792 ( -0.232 2.419 3.948) 4.636 0.935 ( -0.670 -3.504 -2.981) 4.649 1.115 ( -1.514 -0.931 1.741) 2.488 1.136 ( -1.062 -1.455 0.117) 1.805 1.254 ( -0.583 1.662 4.038) 4.406 1.297 ( -0.222 0.010 2.064) 2.076 1.377 ( -2.694 2.669 3.803) 5.371 1.468 ( -1.726 -1.132 -0.561) 2.139 2.885 ( 2.141 0.688 1.109) 2.508 2.912 ( 2.669 -0.613 -0.441) 2.774 3.940 ( -1.221 -0.652 0.935) 1.671 3.945 ( -1.165 -1.048 0.601) 1.678 13.468 ( 6.820 6.200 3.754) 9.952 13.637 ( 6.282 -1.700 -3.679) 7.476 13.718 ( 4.535 2.715 3.012) 6.084 13.872 ( 5.340 -3.451 -3.300) 7.164 13.985 ( 24.137 0.886 4.354) 24.543 14.025 ( 20.156 -1.293 1.718) 20.271 22.266 ( -19.836 -0.405 -6.559) 20.897 22.271 ( -19.711 -0.662 -6.880) 20.888 49.956 ( 35.668 1.267 2.096) 35.751 50.017 ( 40.727 -1.601 -1.453) 40.784 59.899 ( -18.990 1.360 22.196) 29.243 60.216 ( -19.626 -14.763 7.136) 25.574 ======================= Grid point 431 (141/180) ======================= q-point: ( 0.20 0.38 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.796 ( 0.676 1.798 2.622) 3.250 0.918 ( -0.907 -3.414 -3.223) 4.782 1.070 ( -2.769 0.742 2.637) 3.895 1.119 ( -0.519 -1.598 -0.629) 1.794 1.208 ( -3.645 1.251 4.375) 5.830 1.268 ( -2.885 -1.359 3.119) 4.461 1.350 ( 0.061 3.068 -1.503) 3.417 1.437 ( -1.413 -1.018 -3.559) 3.962 2.951 ( 4.687 0.971 0.003) 4.786 2.990 ( 5.250 -0.875 -2.253) 5.780 3.892 ( -3.974 -0.478 0.752) 4.073 3.900 ( -3.614 -0.944 0.377) 3.754 13.625 ( 8.805 7.355 4.787) 12.431 13.754 ( 6.091 2.082 2.116) 6.776 13.834 ( 6.800 0.784 -0.942) 6.910 13.959 ( 4.441 -4.157 -3.363) 6.950 14.685 ( 46.529 0.411 3.232) 46.643 14.695 ( 45.939 -0.012 2.777) 46.022 21.698 ( -37.952 -0.207 -5.709) 38.380 21.706 ( -37.818 -0.580 -6.137) 38.317 50.935 ( 62.978 3.732 -1.743) 63.113 51.106 ( 68.397 -4.391 -11.440) 69.486 59.343 ( -38.093 2.676 17.921) 42.183 59.643 ( -38.994 -12.398 3.462) 41.063 ======================= Grid point 432 (142/180) ======================= q-point: ( 0.30 0.38 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.823 ( 2.397 1.436 1.891) 3.374 0.913 ( 0.949 -2.359 -2.305) 3.432 1.033 ( -0.558 1.503 3.429) 3.785 1.117 ( 0.160 -2.245 -1.101) 2.506 1.142 ( -2.562 1.039 2.712) 3.873 1.212 ( -2.601 -1.866 2.383) 3.991 1.337 ( -2.158 2.197 -5.364) 6.186 1.401 ( -2.610 -0.711 -5.785) 6.386 3.068 ( 7.269 1.237 -1.177) 7.466 3.115 ( 7.488 -0.999 -3.763) 8.439 3.782 ( -7.223 0.004 0.543) 7.244 3.801 ( -6.583 -0.919 -0.267) 6.653 13.793 ( 8.096 7.489 5.755) 12.440 13.876 ( 6.040 3.646 5.167) 8.745 13.963 ( 6.059 1.013 -1.221) 6.263 14.044 ( 3.961 -2.604 -1.718) 5.042 15.748 ( 61.142 0.275 1.777) 61.169 15.751 ( 60.995 0.157 1.585) 61.015 20.807 ( -52.891 0.041 -4.441) 53.077 20.817 ( -52.805 -0.430 -4.965) 53.040 52.339 ( 79.243 5.982 -4.788) 79.613 52.591 ( 81.991 -5.990 -18.465) 84.257 58.417 ( -56.658 4.357 11.821) 58.042 58.702 ( -57.231 -9.686 -2.075) 58.082 ======================= Grid point 433 (143/180) ======================= q-point: ( 0.40 0.38 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.902 ( 5.804 1.807 0.912) 6.146 0.966 ( 3.911 -0.529 -1.366) 4.177 1.050 ( 2.139 -0.129 2.491) 3.286 1.100 ( -1.241 -1.076 0.970) 1.908 1.136 ( 1.319 -0.833 -1.625) 2.252 1.168 ( -1.874 -1.528 1.059) 2.639 1.254 ( -6.075 2.043 -5.941) 8.739 1.327 ( -5.114 -1.230 -5.801) 7.830 3.231 ( 9.335 1.284 -1.671) 9.570 3.278 ( 9.130 -0.959 -4.103) 10.056 3.617 ( -9.415 0.562 -0.177) 9.434 3.648 ( -8.859 -0.925 -1.608) 9.052 13.928 ( 5.477 6.836 6.177) 10.719 13.972 ( 3.439 4.745 6.068) 8.436 14.060 ( 3.758 1.209 -0.068) 3.948 14.101 ( 1.693 -0.745 -0.018) 1.850 17.020 ( 68.222 0.365 0.283) 68.223 17.025 ( 68.454 0.109 -0.057) 68.454 19.665 ( -63.473 0.263 -2.917) 63.541 19.675 ( -63.487 -0.239 -3.475) 63.583 53.960 ( 85.433 7.250 -4.766) 85.872 54.241 ( 85.871 -6.069 -19.355) 88.234 57.151 ( -72.408 5.729 4.982) 72.805 57.431 ( -72.509 -7.749 -8.767) 73.447 ======================= Grid point 434 (144/180) ======================= q-point: (-0.50 0.38 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.006 ( -1.829 1.571 -0.055) 2.412 1.006 ( 1.829 1.571 -0.055) 2.412 1.090 ( -1.475 -1.892 -1.305) 2.731 1.090 ( 1.475 -1.892 -1.305) 2.731 1.140 ( -0.955 1.193 -0.728) 1.693 1.140 ( 0.955 1.193 -0.728) 1.693 1.214 ( -5.217 -1.707 -3.543) 6.533 1.214 ( 5.217 -1.707 -3.543) 6.533 3.422 ( -9.454 1.105 -1.258) 9.601 3.422 ( 9.454 1.105 -1.258) 9.601 3.466 ( -9.025 -0.998 -3.138) 9.607 3.466 ( 9.025 -0.998 -3.138) 9.607 13.996 ( -1.198 5.884 6.161) 8.604 13.996 ( 1.198 5.884 6.161) 8.604 14.107 ( -1.034 0.587 0.693) 1.377 14.107 ( 1.034 0.587 0.693) 1.377 18.366 ( -68.809 0.386 -1.301) 68.823 18.366 ( 68.809 0.386 -1.301) 68.823 18.375 ( -68.948 -0.045 -1.797) 68.971 18.375 ( 68.948 -0.045 -1.797) 68.971 55.585 ( -66.488 8.628 -2.738) 67.101 55.585 ( 66.488 8.628 -2.738) 67.101 55.937 ( -66.289 -8.159 -13.666) 68.173 55.937 ( 66.289 -8.159 -13.666) 68.173 ======================= Grid point 440 (145/180) ======================= q-point: ( 0.00 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.865 ( 0.000 -3.969 0.801) 4.049 0.865 ( 0.000 3.969 0.801) 4.049 1.125 ( 0.000 -0.729 0.466) 0.865 1.125 ( 0.000 0.729 0.466) 0.865 1.285 ( 0.000 -1.252 3.279) 3.510 1.285 ( 0.000 1.252 3.279) 3.510 1.457 ( 0.000 -2.130 2.883) 3.584 1.457 ( 0.000 2.130 2.883) 3.584 2.876 ( 0.000 -0.571 0.949) 1.107 2.876 ( 0.000 0.571 0.949) 1.107 3.943 ( 0.000 -0.083 0.989) 0.992 3.943 ( 0.000 0.083 0.989) 0.992 13.478 ( 0.000 -3.834 -0.484) 3.865 13.478 ( 0.000 3.834 -0.484) 3.865 13.763 ( 0.000 -2.934 0.147) 2.938 13.763 ( 0.000 2.934 0.147) 2.938 13.787 ( 0.000 -3.393 2.783) 4.388 13.787 ( 0.000 3.393 2.783) 4.388 22.456 ( 0.000 -0.081 -6.924) 6.924 22.456 ( 0.000 0.081 -6.924) 6.924 49.603 ( 0.000 -0.030 3.707) 3.707 49.603 ( 0.000 0.030 3.707) 3.707 60.168 ( 0.000 -7.982 17.205) 18.967 60.168 ( 0.000 7.982 17.205) 18.967 ======================= Grid point 442 (146/180) ======================= q-point: ( 0.10 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.858 ( -0.602 -3.884 0.456) 3.957 0.858 ( -0.602 3.884 0.456) 3.957 1.114 ( -1.033 -0.669 0.351) 1.280 1.114 ( -1.033 0.669 0.351) 1.280 1.283 ( -0.706 -1.213 3.467) 3.740 1.283 ( -0.706 1.213 3.467) 3.740 1.431 ( -2.049 -2.434 1.395) 3.474 1.431 ( -2.049 2.434 1.395) 3.474 2.899 ( 2.396 -0.720 0.370) 2.529 2.899 ( 2.396 0.720 0.370) 2.529 3.934 ( -1.153 -0.113 0.883) 1.456 3.934 ( -1.153 0.113 0.883) 1.456 13.574 ( 7.984 -4.351 -0.668) 9.117 13.574 ( 7.984 4.351 -0.668) 9.117 13.793 ( 3.030 -4.270 0.117) 5.237 13.793 ( 3.030 4.270 0.117) 5.237 14.003 ( 23.265 -0.970 3.614) 23.564 14.003 ( 23.265 0.970 3.614) 23.564 22.263 ( -19.720 -0.121 -6.645) 20.810 22.263 ( -19.720 0.121 -6.645) 20.810 49.985 ( 38.033 -1.571 0.509) 38.069 49.985 ( 38.033 1.571 0.509) 38.069 59.988 ( -18.577 -7.848 15.698) 25.556 59.988 ( -18.577 7.848 15.698) 25.556 ======================= Grid point 444 (147/180) ======================= q-point: ( 0.20 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.849 ( -0.138 -3.295 -0.482) 3.333 0.849 ( -0.138 3.295 -0.482) 3.333 1.089 ( -1.326 -1.252 0.486) 1.887 1.089 ( -1.326 1.252 0.486) 1.887 1.238 ( -3.543 -1.617 4.219) 5.742 1.238 ( -3.543 1.617 4.219) 5.742 1.404 ( -0.802 -2.260 -2.676) 3.593 1.404 ( -0.802 2.260 -2.676) 3.593 2.971 ( 4.993 -1.014 -1.066) 5.205 2.971 ( 4.993 1.014 -1.066) 5.205 3.889 ( -3.684 -0.208 0.676) 3.752 3.889 ( -3.684 0.208 0.676) 3.752 13.742 ( 8.813 -3.669 1.071) 9.606 13.742 ( 8.813 3.669 1.071) 9.606 13.875 ( 5.229 -3.577 0.442) 6.351 13.875 ( 5.229 3.577 0.442) 6.351 14.692 ( 46.223 -0.269 3.032) 46.323 14.692 ( 46.223 0.269 3.032) 46.323 21.698 ( -37.789 -0.191 -5.844) 38.239 21.698 ( -37.789 0.191 -5.844) 38.239 51.017 ( 65.723 -4.387 -6.219) 66.162 51.017 ( 65.723 4.387 -6.219) 66.162 59.442 ( -37.386 -7.515 11.534) 39.840 59.442 ( -37.386 7.515 11.534) 39.840 ======================= Grid point 446 (148/180) ======================= q-point: ( 0.30 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.863 ( 2.046 -2.442 -0.539) 3.231 0.863 ( 2.046 2.442 -0.539) 3.231 1.069 ( -0.565 -2.163 1.067) 2.477 1.069 ( -0.565 2.163 1.067) 2.477 1.175 ( -2.571 -1.843 2.827) 4.243 1.175 ( -2.571 1.843 2.827) 4.243 1.377 ( -2.546 -1.646 -5.690) 6.447 1.377 ( -2.546 1.646 -5.690) 6.447 3.093 ( 7.420 -1.219 -2.423) 7.900 3.093 ( 7.420 1.219 -2.423) 7.900 3.787 ( -6.751 -0.492 0.210) 6.772 3.787 ( -6.751 0.492 0.210) 6.772 13.904 ( 7.494 -2.212 3.276) 8.472 13.904 ( 7.494 2.212 3.276) 8.472 13.984 ( 5.428 -2.240 1.036) 5.963 13.984 ( 5.428 2.240 1.036) 5.963 15.752 ( 61.090 -0.067 1.719) 61.115 15.752 ( 61.090 0.067 1.719) 61.115 20.810 ( -52.734 -0.251 -4.619) 52.936 20.810 ( -52.734 0.251 -4.619) 52.936 52.465 ( 80.902 -6.481 -11.283) 81.942 52.465 ( 80.902 6.481 -11.283) 81.942 58.532 ( -55.837 -7.209 5.486) 56.567 58.532 ( -55.837 7.209 5.486) 56.567 ======================= Grid point 448 (149/180) ======================= q-point: ( 0.40 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.940 ( 5.715 -1.842 -0.493) 6.025 0.940 ( 5.715 1.842 -0.493) 6.025 1.067 ( 0.017 -1.627 1.168) 2.003 1.067 ( 0.017 1.627 1.168) 2.003 1.142 ( -0.603 -0.993 0.554) 1.287 1.142 ( -0.603 0.993 0.554) 1.287 1.295 ( -5.796 -1.923 -5.982) 8.549 1.295 ( -5.796 1.923 -5.982) 8.549 3.256 ( 9.230 -1.215 -2.868) 9.742 3.256 ( 9.230 1.215 -2.868) 9.742 3.631 ( -9.004 -0.799 -0.862) 9.081 3.631 ( -9.004 0.799 -0.862) 9.081 14.026 ( 4.813 -1.172 4.130) 6.449 14.026 ( 4.813 1.172 4.130) 6.449 14.068 ( 2.846 -0.989 2.335) 3.812 14.068 ( 2.846 0.989 2.335) 3.812 17.025 ( 68.329 -0.138 0.173) 68.330 17.025 ( 68.329 0.138 0.173) 68.330 19.670 ( -63.376 -0.272 -3.112) 63.453 19.670 ( -63.376 0.272 -3.112) 63.453 54.106 ( 85.995 -7.231 -11.795) 87.100 54.106 ( 85.995 7.231 -11.795) 87.100 57.280 ( -71.885 -7.122 -1.485) 72.253 57.280 ( -71.885 7.122 -1.485) 72.253 ======================= Grid point 450 (150/180) ======================= q-point: (-0.50 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.044 ( -2.389 -1.937 0.002) 3.076 1.044 ( -1.410 -1.680 0.002) 2.193 1.044 ( 1.410 1.680 0.002) 2.193 1.044 ( 2.389 1.937 0.002) 3.076 1.176 ( -4.742 -1.946 -2.830) 5.855 1.176 ( -2.758 0.253 -2.830) 3.959 1.176 ( 2.758 -0.253 -2.830) 3.959 1.176 ( 4.742 1.946 -2.830) 5.855 3.445 ( -9.835 -1.073 -2.188) 10.132 3.445 ( -9.803 0.998 -2.188) 10.094 3.445 ( 9.803 -0.998 -2.188) 10.094 3.445 ( 9.835 1.073 -2.188) 10.132 14.085 ( -0.292 -2.797 3.631) 4.593 14.085 ( -0.159 -2.794 3.631) 4.584 14.085 ( 0.159 2.794 3.631) 4.584 14.085 ( 0.292 2.797 3.631) 4.593 18.372 ( -68.827 -0.234 -1.473) 68.843 18.372 ( -68.827 0.234 -1.473) 68.843 18.372 ( 68.827 -0.234 -1.473) 68.843 18.372 ( 68.827 0.234 -1.473) 68.843 55.763 ( -82.134 -7.787 -7.921) 82.881 55.763 ( -81.615 6.277 -7.921) 82.238 55.763 ( 81.615 -6.277 -7.921) 82.238 55.763 ( 82.134 7.787 -7.921) 82.881 ======================= Grid point 495 (151/180) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.920 ( 0.000 0.000 -6.265) 6.265 0.920 ( 0.000 0.000 6.265) 6.265 1.224 ( 0.000 0.000 -0.550) 0.550 1.224 ( 0.000 0.000 0.550) 0.550 1.324 ( 0.000 0.000 -0.780) 0.780 1.324 ( 0.000 0.000 0.780) 0.780 1.373 ( 0.000 0.000 -3.967) 3.967 1.373 ( 0.000 0.000 3.967) 3.967 2.881 ( 0.000 0.000 -1.393) 1.393 2.881 ( 0.000 0.000 1.393) 1.393 4.009 ( 0.000 0.000 -0.762) 0.762 4.009 ( 0.000 0.000 0.762) 0.762 13.398 ( 0.000 0.000 -13.478) 13.478 13.398 ( 0.000 0.000 13.478) 13.478 13.759 ( 0.000 0.000 -0.952) 0.952 13.759 ( 0.000 0.000 0.952) 0.952 13.814 ( 0.000 0.000 -12.673) 12.673 13.814 ( 0.000 0.000 12.673) 12.673 22.423 ( 0.000 0.000 -0.294) 0.294 22.423 ( 0.000 0.000 0.294) 0.294 49.637 ( 0.000 0.000 -0.043) 0.043 49.637 ( 0.000 0.000 0.043) 0.043 60.803 ( 0.000 0.000 -27.277) 27.277 60.803 ( 0.000 0.000 27.277) 27.277 ======================= Grid point 497 (152/180) ======================= q-point: ( 0.10 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.930 ( 1.079 0.000 -6.018) 6.114 0.930 ( 1.079 0.000 6.018) 6.114 1.190 ( -3.880 0.000 -2.571) 4.654 1.190 ( -3.880 0.000 2.571) 4.654 1.296 ( -2.116 0.000 -3.874) 4.414 1.296 ( -2.116 0.000 3.874) 4.414 1.364 ( -0.892 0.000 -3.967) 4.066 1.364 ( -0.892 0.000 3.967) 4.066 2.899 ( 1.815 0.000 -1.721) 2.501 2.899 ( 1.815 0.000 1.721) 2.501 3.996 ( -1.576 0.000 -0.808) 1.771 3.996 ( -1.576 0.000 0.808) 1.771 13.435 ( 3.614 0.000 -12.941) 13.436 13.435 ( 3.614 0.000 12.941) 13.436 13.830 ( 1.487 0.000 -12.220) 12.310 13.830 ( 1.487 0.000 12.220) 12.310 14.007 ( 25.073 0.000 -0.815) 25.087 14.007 ( 25.073 0.000 0.815) 25.087 22.228 ( -19.794 0.000 -0.386) 19.797 22.228 ( -19.794 0.000 0.386) 19.797 49.992 ( 35.520 0.000 -3.719) 35.714 49.992 ( 35.520 0.000 3.719) 35.714 60.560 ( -24.777 0.000 -26.324) 36.151 60.560 ( -24.777 0.000 26.324) 36.151 ======================= Grid point 499 (153/180) ======================= q-point: ( 0.20 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.961 ( 2.087 0.000 -5.395) 5.785 0.961 ( 2.087 0.000 5.395) 5.785 1.083 ( -6.162 0.000 -3.716) 7.196 1.083 ( -6.162 0.000 3.716) 7.196 1.259 ( -1.729 0.000 -3.897) 4.264 1.259 ( -1.729 0.000 3.897) 4.264 1.338 ( -1.745 0.000 -3.936) 4.305 1.338 ( -1.745 0.000 3.936) 4.305 2.954 ( 3.969 0.000 -2.424) 4.651 2.954 ( 3.969 0.000 2.424) 4.651 3.939 ( -4.487 0.000 -0.859) 4.568 3.939 ( -4.487 0.000 0.859) 4.568 13.532 ( 6.098 0.000 -11.505) 13.021 13.532 ( 6.098 0.000 11.505) 13.021 13.867 ( 2.116 0.000 -10.945) 11.148 13.867 ( 2.116 0.000 10.945) 11.148 14.708 ( 45.833 0.000 -0.479) 45.835 14.708 ( 45.833 0.000 0.479) 45.835 21.662 ( -37.905 0.000 -0.548) 37.909 21.662 ( -37.905 0.000 0.548) 37.909 50.960 ( 61.862 0.000 -10.912) 62.817 50.960 ( 61.862 0.000 10.912) 62.817 59.851 ( -47.425 0.000 -24.004) 53.154 59.851 ( -47.425 0.000 24.004) 53.154 ======================= Grid point 501 (154/180) ======================= q-point: ( 0.30 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.982 ( -3.757 0.000 -5.463) 6.630 0.982 ( -3.757 0.000 5.463) 6.630 1.010 ( 2.825 0.000 -4.609) 5.406 1.010 ( 2.825 0.000 4.609) 5.406 1.228 ( -1.420 0.000 -2.808) 3.146 1.228 ( -1.420 0.000 2.808) 3.146 1.297 ( -2.439 0.000 -3.788) 4.505 1.297 ( -2.439 0.000 3.788) 4.505 3.058 ( 6.675 0.000 -3.053) 7.340 3.058 ( 6.675 0.000 3.053) 7.340 3.817 ( -8.002 0.000 -1.468) 8.135 3.817 ( -8.002 0.000 1.468) 8.135 13.660 ( 6.769 0.000 -9.636) 11.776 13.660 ( 6.769 0.000 9.636) 11.776 13.903 ( 1.396 0.000 -9.182) 9.288 13.903 ( 1.396 0.000 9.182) 9.288 15.752 ( 60.077 0.000 -0.113) 60.077 15.752 ( 60.077 0.000 0.113) 60.077 20.771 ( -52.799 0.000 -0.676) 52.804 20.771 ( -52.799 0.000 0.676) 52.804 52.335 ( 77.634 0.000 -16.510) 79.370 52.335 ( 77.634 0.000 16.510) 79.370 58.736 ( -66.177 0.000 -21.670) 69.635 58.736 ( -66.177 0.000 21.670) 69.635 ======================= Grid point 503 (155/180) ======================= q-point: ( 0.40 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.937 ( -1.173 0.000 -6.143) 6.254 0.937 ( -1.173 0.000 6.143) 6.254 1.067 ( 2.810 0.000 -3.532) 4.513 1.067 ( 2.810 0.000 3.532) 4.513 1.208 ( -0.537 0.000 -4.052) 4.087 1.208 ( -0.537 0.000 4.052) 4.087 1.246 ( -2.552 0.000 -3.195) 4.089 1.246 ( -2.552 0.000 3.195) 4.089 3.215 ( 9.380 0.000 -3.193) 9.908 3.215 ( 9.380 0.000 3.193) 9.908 3.633 ( -10.495 0.000 -2.252) 10.734 3.633 ( -10.495 0.000 2.252) 10.734 13.784 ( 5.578 0.000 -7.863) 9.640 13.784 ( 5.578 0.000 7.863) 9.640 13.913 ( -0.556 0.000 -7.541) 7.562 13.913 ( -0.556 0.000 7.541) 7.562 17.006 ( 67.467 0.000 -0.327) 67.467 17.006 ( 67.467 0.000 0.327) 67.467 19.632 ( -63.246 0.000 -0.709) 63.250 19.632 ( -63.246 0.000 0.709) 63.250 53.932 ( 84.689 0.000 -18.781) 86.746 53.932 ( 84.689 0.000 18.781) 86.746 57.309 ( -78.836 0.000 -20.118) 81.363 57.309 ( -78.836 0.000 20.118) 81.363 ======================= Grid point 505 (156/180) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.926 ( 0.000 0.000 0.000) 0.000 0.926 ( 0.000 0.000 0.000) 0.000 1.102 ( -0.000 0.000 -0.000) 0.000 1.102 ( 0.000 0.000 0.000) 0.000 1.204 ( 0.000 0.000 0.000) 0.000 1.204 ( 0.000 0.000 0.000) 0.000 1.214 ( 0.000 0.000 0.000) 0.000 1.214 ( 0.000 0.000 0.000) 0.000 3.397 ( -0.000 0.000 0.000) 0.000 3.397 ( 0.000 0.000 0.000) 0.000 3.440 ( -0.000 0.000 -0.000) 0.000 3.440 ( 0.000 0.000 0.000) 0.000 13.859 ( 0.000 0.000 0.000) 0.000 13.859 ( -0.000 0.000 0.000) 0.000 13.888 ( 0.000 0.000 -0.000) 0.000 13.888 ( -0.000 0.000 -0.000) 0.000 18.340 ( -68.352 0.000 -0.594) 68.355 18.340 ( -68.352 0.000 0.594) 68.355 18.340 ( 68.352 0.000 -0.594) 68.354 18.340 ( 68.352 0.000 0.594) 68.354 55.367 ( 0.000 0.000 0.000) 0.000 55.367 ( 0.000 0.000 0.000) 0.000 55.931 ( 0.000 0.000 0.000) 0.000 55.931 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 517 (157/180) ======================= q-point: ( 0.00 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.910 ( 0.000 -0.901 -6.310) 6.374 0.910 ( 0.000 -0.901 6.310) 6.374 1.231 ( 0.000 0.112 -1.477) 1.482 1.231 ( 0.000 0.112 1.477) 1.482 1.284 ( 0.000 -2.085 -1.917) 2.833 1.284 ( 0.000 -2.085 1.917) 2.833 1.411 ( 0.000 2.362 -3.499) 4.221 1.411 ( 0.000 2.362 3.499) 4.221 2.882 ( 0.000 0.046 -1.305) 1.306 2.882 ( 0.000 0.046 1.305) 1.306 4.001 ( 0.000 -0.804 -0.628) 1.020 4.001 ( 0.000 -0.804 0.628) 1.020 13.414 ( 0.000 1.408 -12.317) 12.397 13.414 ( 0.000 1.408 12.317) 12.397 13.740 ( 0.000 -1.264 -3.301) 3.535 13.740 ( 0.000 -1.264 3.301) 3.535 13.830 ( 0.000 1.002 -9.416) 9.469 13.830 ( 0.000 1.002 9.416) 9.469 22.417 ( 0.000 -0.487 -0.252) 0.549 22.417 ( 0.000 -0.487 0.252) 0.549 49.637 ( 0.000 0.046 -0.048) 0.067 49.637 ( 0.000 0.046 0.048) 0.067 60.732 ( 0.000 -6.698 -24.424) 25.326 60.732 ( 0.000 -6.698 24.424) 25.326 ======================= Grid point 519 (158/180) ======================= q-point: ( 0.10 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.915 ( 0.602 -1.293 -6.184) 6.346 0.915 ( 0.602 -1.293 6.184) 6.346 1.197 ( -3.633 0.141 -2.344) 4.326 1.197 ( -3.633 0.141 2.344) 4.326 1.274 ( -0.858 -1.107 -3.008) 3.318 1.274 ( -0.858 -1.107 3.008) 3.318 1.388 ( -1.960 1.709 -3.858) 4.653 1.388 ( -1.960 1.709 3.858) 4.653 2.899 ( 1.821 0.047 -1.602) 2.426 2.899 ( 1.821 0.047 1.602) 2.426 3.988 ( -1.527 -0.761 -0.672) 1.834 3.988 ( -1.527 -0.761 0.672) 1.834 13.455 ( 4.028 1.923 -11.884) 12.695 13.455 ( 4.028 1.923 11.884) 12.695 13.821 ( 2.708 -0.784 -10.806) 11.167 13.821 ( 2.708 -0.784 10.806) 11.167 14.015 ( 24.129 0.676 -1.263) 24.172 14.015 ( 24.129 0.676 1.263) 24.172 22.224 ( -19.744 -0.441 -0.340) 19.752 22.224 ( -19.744 -0.441 0.340) 19.752 49.992 ( 35.465 -0.027 -3.455) 35.633 49.992 ( 35.465 -0.027 3.455) 35.633 60.496 ( -24.060 -6.012 -23.624) 34.251 60.496 ( -24.060 -6.012 23.624) 34.251 ======================= Grid point 521 (159/180) ======================= q-point: ( 0.20 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.931 ( 0.856 -2.374 -5.614) 6.155 0.931 ( 0.856 -2.374 5.614) 6.155 1.106 ( -4.705 1.543 -2.838) 5.707 1.106 ( -4.705 1.543 2.838) 5.707 1.252 ( -1.509 -0.420 -2.262) 2.752 1.252 ( -1.509 -0.420 2.262) 2.752 1.346 ( -2.259 0.599 -4.041) 4.668 1.346 ( -2.259 0.599 4.041) 4.668 2.955 ( 4.002 0.082 -2.249) 4.592 2.955 ( 4.002 0.082 2.249) 4.592 3.932 ( -4.387 -0.623 -0.751) 4.494 3.932 ( -4.387 -0.623 0.751) 4.494 13.561 ( 6.540 2.781 -10.572) 12.739 13.561 ( 6.540 2.781 10.572) 12.739 13.872 ( 2.747 0.508 -10.071) 10.452 13.872 ( 2.747 0.508 10.071) 10.452 14.710 ( 45.800 0.200 -0.478) 45.803 14.710 ( 45.800 0.200 0.478) 45.803 21.659 ( -37.813 -0.307 -0.496) 37.818 21.659 ( -37.813 -0.307 0.496) 37.818 50.960 ( 61.939 -0.032 -10.089) 62.756 50.960 ( 61.939 -0.032 10.089) 62.756 59.806 ( -46.306 -4.257 -21.672) 51.304 59.806 ( -46.306 -4.257 21.672) 51.304 ======================= Grid point 523 (160/180) ======================= q-point: ( 0.30 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.938 ( -0.237 -2.518 -4.454) 5.122 0.938 ( -0.237 -2.518 4.454) 5.122 1.053 ( -0.263 2.387 -3.299) 4.080 1.053 ( -0.263 2.387 3.299) 4.080 1.217 ( -1.884 -0.834 -0.897) 2.247 1.217 ( -1.884 -0.834 0.897) 2.247 1.300 ( -2.468 0.185 -3.886) 4.607 1.300 ( -2.468 0.185 3.886) 4.607 3.059 ( 6.708 0.151 -2.826) 7.281 3.059 ( 6.708 0.151 2.826) 7.281 3.812 ( -7.873 -0.407 -1.348) 7.998 3.812 ( -7.873 -0.407 1.348) 7.998 13.697 ( 7.054 3.479 -8.868) 11.854 13.697 ( 7.054 3.479 8.868) 11.854 13.921 ( 2.011 1.671 -8.486) 8.880 13.921 ( 2.011 1.671 8.486) 8.880 15.754 ( 60.119 0.237 -0.109) 60.120 15.754 ( 60.119 0.237 0.109) 60.120 20.770 ( -52.686 -0.112 -0.621) 52.690 20.770 ( -52.686 -0.112 0.621) 52.690 52.338 ( 77.882 0.283 -15.267) 79.365 52.338 ( 77.882 0.283 15.267) 79.365 58.713 ( -65.125 -2.187 -19.716) 68.080 58.713 ( -65.125 -2.187 19.716) 68.080 ======================= Grid point 525 (161/180) ======================= q-point: ( 0.40 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.934 ( 0.033 -0.181 -5.155) 5.158 0.934 ( 0.033 -0.181 5.155) 5.158 1.077 ( 1.838 0.925 -2.454) 3.202 1.077 ( 1.838 0.925 2.454) 3.202 1.189 ( -0.707 -1.665 -2.526) 3.107 1.189 ( -0.707 -1.665 2.526) 3.107 1.250 ( -2.637 0.065 -3.516) 4.396 1.250 ( -2.637 0.065 3.516) 4.396 3.217 ( 9.365 0.171 -2.950) 9.820 3.217 ( 9.365 0.171 2.950) 9.820 3.632 ( -10.376 -0.169 -2.076) 10.583 3.632 ( -10.376 -0.169 2.076) 10.583 13.823 ( 5.594 3.752 -7.249) 9.895 13.823 ( 5.594 3.752 7.249) 9.895 13.942 ( -0.064 2.728 -6.965) 7.480 13.942 ( -0.064 2.728 6.965) 7.480 17.009 ( 67.472 0.289 -0.301) 67.474 17.009 ( 67.472 0.289 0.301) 67.474 19.633 ( -63.144 0.092 -0.655) 63.148 19.633 ( -63.144 0.092 0.655) 63.148 53.940 ( 84.995 0.806 -17.373) 86.756 53.940 ( 84.995 0.806 17.373) 86.756 57.302 ( -78.302 -0.654 -18.451) 80.449 57.302 ( -78.302 -0.654 18.451) 80.449 ======================= Grid point 527 (162/180) ======================= q-point: (-0.50 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.936 ( 0.000 0.953 0.000) 0.953 0.936 ( 0.000 0.953 0.000) 0.953 1.098 ( -0.000 -0.359 -0.000) 0.359 1.098 ( 0.000 -0.359 0.000) 0.359 1.197 ( 0.000 -0.711 0.000) 0.711 1.197 ( -0.000 -0.711 0.000) 0.711 1.207 ( -0.000 -0.755 -0.000) 0.755 1.207 ( 0.000 -0.755 0.000) 0.755 3.399 ( -0.000 0.228 0.000) 0.228 3.399 ( 0.000 0.228 0.000) 0.228 3.438 ( -0.000 -0.128 -0.000) 0.128 3.438 ( 0.000 -0.128 0.000) 0.128 13.897 ( 0.000 3.583 0.000) 3.583 13.897 ( -0.000 3.583 0.000) 3.583 13.923 ( 0.000 3.375 -0.000) 3.375 13.923 ( -0.000 3.375 -0.000) 3.375 18.342 ( -0.001 0.238 -0.000) 0.238 18.342 ( 0.001 0.238 -0.000) 0.238 18.343 ( -0.001 0.246 0.000) 0.246 18.343 ( 0.001 0.246 0.000) 0.246 55.393 ( 0.000 2.547 0.000) 2.547 55.393 ( 0.000 2.547 0.000) 2.547 55.915 ( -0.000 -1.588 0.000) 1.588 55.915 ( 0.000 -1.588 0.000) 1.588 ======================= Grid point 539 (163/180) ======================= q-point: ( 0.00 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.890 ( 0.000 -0.906 -5.858) 5.927 0.890 ( 0.000 -0.906 5.858) 5.927 1.197 ( 0.000 -2.744 -0.645) 2.819 1.197 ( 0.000 -2.744 0.645) 2.819 1.283 ( 0.000 1.244 -2.288) 2.604 1.283 ( 0.000 1.244 2.288) 2.604 1.452 ( 0.000 1.705 -3.198) 3.624 1.452 ( 0.000 1.705 3.198) 3.624 2.883 ( 0.000 0.082 -1.028) 1.031 2.883 ( 0.000 0.082 1.028) 1.031 3.981 ( 0.000 -1.120 -0.344) 1.171 3.981 ( 0.000 -1.120 0.344) 1.171 13.446 ( 0.000 1.535 -8.962) 9.092 13.446 ( 0.000 1.535 8.962) 9.092 13.725 ( 0.000 -0.069 -4.088) 4.089 13.725 ( 0.000 -0.069 4.088) 4.089 13.842 ( 0.000 0.148 -6.099) 6.101 13.842 ( 0.000 0.148 6.099) 6.101 22.405 ( 0.000 -0.708 -0.156) 0.725 22.405 ( 0.000 -0.708 0.156) 0.725 49.638 ( 0.000 0.076 -0.051) 0.092 49.638 ( 0.000 0.076 0.051) 0.092 60.564 ( 0.000 -9.191 -17.315) 19.604 60.564 ( 0.000 -9.191 17.315) 19.604 ======================= Grid point 541 (164/180) ======================= q-point: ( 0.10 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.888 ( -0.196 -1.286 -5.829) 5.973 0.888 ( -0.196 -1.286 5.829) 5.973 1.174 ( -2.269 -2.088 -0.772) 3.179 1.174 ( -2.269 -2.088 0.772) 3.179 1.280 ( -0.488 1.348 -1.840) 2.333 1.280 ( -0.488 1.348 1.840) 2.333 1.419 ( -2.987 1.278 -3.701) 4.925 1.419 ( -2.987 1.278 3.701) 4.925 2.901 ( 1.833 0.084 -1.250) 2.220 2.901 ( 1.833 0.084 1.250) 2.220 3.968 ( -1.412 -1.059 -0.380) 1.805 3.968 ( -1.412 -1.059 0.380) 1.805 13.503 ( 5.307 2.660 -8.902) 10.700 13.503 ( 5.307 2.660 8.902) 10.700 13.804 ( 4.151 -0.731 -7.840) 8.901 13.804 ( 4.151 -0.731 7.840) 8.901 14.029 ( 23.074 0.631 -1.514) 23.132 14.029 ( 23.074 0.631 1.514) 23.132 22.212 ( -19.621 -0.638 -0.232) 19.633 22.212 ( -19.621 -0.638 0.232) 19.633 49.991 ( 35.334 -0.026 -2.682) 35.436 49.991 ( 35.334 -0.026 2.682) 35.436 60.345 ( -22.373 -8.258 -16.842) 29.196 60.345 ( -22.373 -8.258 16.842) 29.196 ======================= Grid point 543 (165/180) ======================= q-point: ( 0.20 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.885 ( 0.005 -2.023 -5.203) 5.582 0.885 ( 0.005 -2.023 5.203) 5.582 1.120 ( -2.782 -0.316 -1.927) 3.399 1.120 ( -2.782 -0.316 1.927) 3.399 1.258 ( -1.883 1.175 -2.284) 3.185 1.258 ( -1.883 1.175 2.284) 3.185 1.356 ( -3.126 0.275 -4.502) 5.488 1.356 ( -3.126 0.275 4.502) 5.488 2.958 ( 4.079 0.130 -1.741) 4.437 2.958 ( 4.079 0.130 1.741) 4.437 3.916 ( -4.149 -0.866 -0.505) 4.268 3.916 ( -4.149 -0.866 0.505) 4.268 13.634 ( 7.689 4.216 -7.974) 11.852 13.634 ( 7.689 4.216 7.974) 11.852 13.883 ( 4.175 0.399 -7.639) 8.714 13.883 ( 4.175 0.399 7.639) 8.714 14.715 ( 45.728 0.299 -0.433) 45.731 14.715 ( 45.728 0.299 0.433) 45.731 21.651 ( -37.587 -0.442 -0.362) 37.591 21.651 ( -37.587 -0.442 0.362) 37.591 50.959 ( 62.122 -0.035 -7.738) 62.602 50.959 ( 62.122 -0.035 7.738) 62.602 59.699 ( -43.662 -5.858 -15.682) 46.761 59.699 ( -43.662 -5.858 15.682) 46.761 ======================= Grid point 545 (166/180) ======================= q-point: ( 0.30 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.895 ( 1.185 -1.793 -3.949) 4.496 0.895 ( 1.185 -1.793 3.949) 4.496 1.087 ( -0.363 0.771 -2.906) 3.028 1.087 ( -0.363 0.771 2.906) 3.028 1.208 ( -3.086 0.224 -3.241) 4.481 1.208 ( -3.086 0.224 3.241) 4.481 1.300 ( -2.739 -0.281 -4.609) 5.369 1.300 ( -2.739 -0.281 4.609) 5.369 3.063 ( 6.785 0.222 -2.174) 7.129 3.063 ( 6.785 0.222 2.174) 7.129 3.802 ( -7.562 -0.561 -1.019) 7.651 3.802 ( -7.562 -0.561 1.019) 7.651 13.787 ( 7.687 5.225 -6.731) 11.476 13.787 ( 7.687 5.225 6.731) 11.476 13.961 ( 3.543 2.009 -6.521) 7.688 13.961 ( 3.543 2.009 6.521) 7.688 15.760 ( 60.215 0.345 -0.092) 60.216 15.760 ( 60.215 0.345 0.092) 60.216 20.767 ( -52.410 -0.160 -0.467) 52.413 20.767 ( -52.410 -0.160 0.467) 52.413 52.345 ( 78.483 0.405 -11.710) 79.353 52.345 ( 78.483 0.405 11.711) 79.353 58.658 ( -62.631 -3.006 -14.539) 64.366 58.658 ( -62.631 -3.006 14.539) 64.366 ======================= Grid point 547 (167/180) ======================= q-point: ( 0.40 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.932 ( 2.370 -0.002 -3.451) 4.187 0.932 ( 2.370 -0.002 3.451) 4.187 1.099 ( 0.670 0.987 -1.048) 1.588 1.099 ( 0.670 0.987 1.048) 1.588 1.153 ( -1.508 -1.482 -0.482) 2.168 1.153 ( -1.508 -1.482 0.482) 2.168 1.244 ( -3.059 -0.697 -4.158) 5.209 1.244 ( -3.059 -0.697 4.158) 5.209 3.221 ( 9.328 0.249 -2.258) 9.601 3.221 ( 9.328 0.249 2.258) 9.601 3.627 ( -10.089 -0.227 -1.582) 10.215 3.627 ( -10.089 -0.227 1.582) 10.215 13.919 ( 5.542 5.459 -5.533) 9.546 13.919 ( 5.542 5.459 5.533) 9.546 14.009 ( 1.207 3.641 -5.341) 6.576 14.009 ( 1.207 3.641 5.341) 6.576 17.016 ( 67.484 0.412 -0.229) 67.485 17.016 ( 67.484 0.412 0.229) 67.485 19.635 ( -62.899 0.131 -0.500) 62.901 19.635 ( -62.899 0.131 0.500) 62.901 53.961 ( 85.752 1.155 -13.337) 86.791 53.961 ( 85.752 1.155 13.337) 86.791 57.286 ( -77.053 -0.899 -13.876) 78.297 57.286 ( -77.053 -0.899 13.876) 78.297 ======================= Grid point 549 (168/180) ======================= q-point: (-0.50 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.963 ( 0.000 1.736 0.000) 1.736 0.963 ( 0.000 1.736 0.000) 1.736 1.088 ( -0.000 -0.576 -0.000) 0.576 1.088 ( 0.000 -0.576 0.000) 0.576 1.177 ( 0.000 -1.189 -0.000) 1.189 1.177 ( -0.000 -1.189 0.000) 1.189 1.186 ( -0.000 -1.192 -0.000) 1.192 1.186 ( 0.000 -1.192 0.000) 1.192 3.406 ( -0.000 0.388 0.000) 0.388 3.406 ( 0.000 0.388 -0.000) 0.388 3.435 ( -0.000 -0.226 -0.000) 0.226 3.435 ( 0.000 -0.226 0.000) 0.226 13.988 ( 0.000 5.079 0.000) 5.079 13.988 ( -0.000 5.079 0.000) 5.079 14.008 ( 0.000 4.691 -0.000) 4.691 14.008 ( -0.000 4.691 -0.000) 4.691 18.348 ( -0.001 0.342 -0.000) 0.342 18.348 ( 0.001 0.342 -0.000) 0.342 18.349 ( -0.001 0.346 0.000) 0.346 18.349 ( 0.001 0.346 0.000) 0.346 55.465 ( -0.000 4.583 0.000) 4.583 55.465 ( 0.000 4.583 0.000) 4.583 55.867 ( -0.000 -3.200 0.000) 3.200 55.867 ( 0.000 -3.200 0.000) 3.200 ======================= Grid point 561 (169/180) ======================= q-point: ( 0.00 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.877 ( 0.000 -0.409 -3.828) 3.850 0.877 ( 0.000 -0.409 3.828) 3.850 1.148 ( 0.000 -1.904 -0.387) 1.943 1.148 ( 0.000 -1.904 0.387) 1.943 1.308 ( 0.000 0.976 -1.280) 1.610 1.308 ( 0.000 0.976 1.280) 1.610 1.477 ( 0.000 0.857 -1.983) 2.161 1.477 ( 0.000 0.857 1.983) 2.161 2.885 ( 0.000 0.071 -0.569) 0.573 2.885 ( 0.000 0.071 0.569) 0.573 3.961 ( 0.000 -0.780 -0.114) 0.789 3.961 ( 0.000 -0.780 0.114) 0.789 13.467 ( 0.000 0.601 -4.395) 4.436 13.467 ( 0.000 0.601 4.395) 4.436 13.740 ( 0.000 1.411 -3.163) 3.463 13.740 ( 0.000 1.411 3.163) 3.463 13.834 ( 0.000 -0.874 -2.801) 2.934 13.834 ( 0.000 -0.874 2.801) 2.934 22.392 ( 0.000 -0.514 -0.064) 0.518 22.392 ( 0.000 -0.514 0.064) 0.518 49.640 ( 0.000 0.062 -0.033) 0.070 49.640 ( 0.000 0.062 0.033) 0.070 60.402 ( 0.000 -6.309 -8.666) 10.719 60.402 ( 0.000 -6.309 8.666) 10.719 ======================= Grid point 563 (170/180) ======================= q-point: ( 0.10 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.869 ( -0.758 -0.616 -3.786) 3.910 0.869 ( -0.758 -0.616 3.786) 3.910 1.134 ( -1.352 -1.657 -0.421) 2.179 1.134 ( -1.352 -1.657 0.421) 2.179 1.308 ( -0.185 1.165 -1.162) 1.656 1.308 ( -0.185 1.165 1.162) 1.656 1.438 ( -3.726 0.602 -2.444) 4.497 1.438 ( -3.726 0.602 2.444) 4.497 2.902 ( 1.845 0.072 -0.689) 1.970 2.902 ( 1.845 0.072 0.689) 1.970 3.950 ( -1.297 -0.738 -0.135) 1.498 3.950 ( -1.297 -0.738 0.135) 1.498 13.550 ( 7.246 1.766 -4.633) 8.780 13.550 ( 7.246 1.766 4.633) 8.780 13.795 ( 3.864 -0.206 -4.298) 5.783 13.795 ( 3.864 -0.206 4.298) 5.783 14.038 ( 23.081 0.245 -0.935) 23.101 14.038 ( 23.081 0.245 0.935) 23.101 22.201 ( -19.491 -0.462 -0.110) 19.497 22.201 ( -19.491 -0.462 0.110) 19.497 49.991 ( 35.205 -0.009 -1.474) 35.236 49.991 ( 35.205 -0.009 1.474) 35.236 60.199 ( -20.747 -5.674 -8.478) 23.120 60.199 ( -20.747 -5.674 8.478) 23.120 ======================= Grid point 565 (171/180) ======================= q-point: ( 0.20 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.855 ( -0.368 -0.994 -3.269) 3.437 0.855 ( -0.368 -0.994 3.269) 3.437 1.104 ( -1.478 -0.936 -1.096) 2.064 1.104 ( -1.478 -0.936 1.096) 2.064 1.290 ( -2.014 1.643 -3.194) 4.118 1.290 ( -2.014 1.643 3.195) 4.118 1.355 ( -4.097 -0.316 -4.222) 5.891 1.355 ( -4.097 -0.316 4.222) 5.891 2.960 ( 4.151 0.102 -0.954) 4.261 2.960 ( 4.151 0.102 0.954) 4.261 3.901 ( -3.912 -0.602 -0.246) 3.965 3.901 ( -3.912 -0.602 0.246) 3.965 13.715 ( 9.145 3.486 -4.236) 10.664 13.715 ( 9.145 3.486 4.236) 10.664 13.884 ( 5.265 -0.247 -4.108) 6.683 13.884 ( 5.265 -0.247 4.108) 6.683 14.721 ( 45.669 0.223 -0.272) 45.670 14.721 ( 45.669 0.223 0.272) 45.670 21.643 ( -37.354 -0.317 -0.186) 37.356 21.643 ( -37.354 -0.317 0.186) 37.356 50.958 ( 62.298 -0.017 -4.197) 62.440 50.958 ( 62.298 -0.017 4.197) 62.440 59.595 ( -41.094 -4.031 -8.016) 42.062 59.595 ( -41.094 -4.031 8.016) 42.062 ======================= Grid point 567 (172/180) ======================= q-point: ( 0.30 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.868 ( 2.065 -0.846 -2.444) 3.310 0.868 ( 2.065 -0.846 2.444) 3.310 1.086 ( -0.215 -0.517 -2.067) 2.142 1.086 ( -0.215 -0.517 2.067) 2.142 1.228 ( -3.845 1.568 -5.478) 6.874 1.228 ( -3.845 1.568 5.478) 6.874 1.287 ( -3.168 -0.948 -5.295) 6.243 1.287 ( -3.168 -0.948 5.295) 6.243 3.067 ( 6.858 0.164 -1.183) 6.961 3.067 ( 6.858 0.164 1.183) 6.961 3.792 ( -7.252 -0.388 -0.547) 7.282 3.792 ( -7.252 -0.388 0.547) 7.282 13.888 ( 8.222 4.425 -3.656) 10.028 13.888 ( 8.222 4.425 3.656) 10.028 13.990 ( 5.161 0.654 -3.614) 6.335 13.990 ( 5.161 0.654 3.614) 6.335 15.766 ( 60.301 0.252 -0.055) 60.302 15.766 ( 60.301 0.252 0.055) 60.302 20.764 ( -52.132 -0.114 -0.249) 52.132 20.764 ( -52.132 -0.114 0.249) 52.132 52.353 ( 79.082 0.290 -6.351) 79.337 52.353 ( 79.082 0.290 6.351) 79.337 58.605 ( -60.197 -2.066 -7.578) 60.707 58.605 ( -60.197 -2.066 7.578) 60.707 ======================= Grid point 569 (173/180) ======================= q-point: ( 0.40 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.935 ( 4.385 0.237 -1.921) 4.794 0.935 ( 4.385 0.237 1.921) 4.794 1.095 ( 0.685 -1.123 -2.043) 2.430 1.095 ( 0.685 -1.123 2.043) 2.430 1.155 ( -3.182 1.460 -3.896) 5.238 1.155 ( -3.182 1.460 3.896) 5.238 1.222 ( -3.476 -1.406 -4.474) 5.838 1.222 ( -3.476 -1.406 4.474) 5.838 3.226 ( 9.291 0.181 -1.222) 9.373 3.226 ( 9.291 0.181 1.222) 9.373 3.624 ( -9.803 -0.152 -0.852) 9.841 3.624 ( -9.803 -0.152 0.852) 9.841 14.022 ( 5.198 4.322 -3.063) 7.422 14.022 ( 5.198 4.322 3.063) 7.422 14.070 ( 2.758 2.068 -2.964) 4.546 14.070 ( 2.758 2.068 2.964) 4.546 17.024 ( 67.491 0.294 -0.123) 67.492 17.024 ( 67.491 0.294 0.123) 67.492 19.638 ( -62.654 0.093 -0.270) 62.654 19.638 ( -62.654 0.093 0.270) 62.654 53.982 ( 86.538 0.828 -7.241) 86.844 53.982 ( 86.538 0.828 7.241) 86.844 57.270 ( -75.860 -0.618 -7.380) 76.221 57.270 ( -75.860 -0.618 7.380) 76.221 ======================= Grid point 571 (174/180) ======================= q-point: (-0.50 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.003 ( 0.000 2.136 0.000) 2.136 1.003 ( 0.000 2.136 0.000) 2.136 1.073 ( -0.000 -1.018 -0.000) 1.018 1.073 ( 0.000 -1.018 0.000) 1.018 1.154 ( 0.000 -0.893 -0.000) 0.893 1.154 ( -0.000 -0.893 0.000) 0.893 1.163 ( -0.000 -1.078 -0.000) 1.078 1.163 ( 0.000 -1.078 0.000) 1.078 3.414 ( -0.000 0.436 0.000) 0.436 3.414 ( 0.000 0.436 -0.000) 0.436 3.429 ( -0.000 -0.308 -0.000) 0.308 3.429 ( 0.000 -0.308 0.000) 0.308 14.080 ( 0.000 3.686 0.000) 3.686 14.080 ( -0.000 3.686 0.000) 3.686 14.091 ( 0.000 3.173 -0.000) 3.173 14.091 ( -0.000 3.173 -0.000) 3.173 18.355 ( -0.001 0.248 -0.000) 0.248 18.355 ( 0.001 0.248 -0.000) 0.248 18.355 ( -0.001 0.239 0.000) 0.239 18.355 ( 0.001 0.239 0.000) 0.239 55.569 ( -0.000 5.674 0.000) 5.674 55.569 ( 0.000 5.674 0.000) 5.674 55.788 ( 0.000 -4.679 0.000) 4.679 55.788 ( 0.000 -4.679 0.000) 4.679 ======================= Grid point 583 (175/180) ======================= q-point: ( 0.00 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.873 ( 0.000 0.000 0.000) 0.000 0.873 ( 0.000 0.000 0.000) 0.000 1.128 ( 0.000 0.000 0.000) 0.000 1.128 ( 0.000 0.000 0.000) 0.000 1.318 ( 0.000 0.000 0.000) 0.000 1.318 ( 0.000 0.000 0.000) 0.000 1.486 ( 0.000 0.000 0.000) 0.000 1.486 ( 0.000 0.000 0.000) 0.000 2.886 ( 0.000 0.000 0.000) 0.000 2.886 ( 0.000 0.000 0.000) 0.000 3.952 ( 0.000 0.000 0.000) 0.000 3.952 ( 0.000 0.000 0.000) 0.000 13.473 ( 0.000 0.000 0.000) 0.000 13.473 ( 0.000 0.000 0.000) 0.000 13.762 ( 0.000 0.000 0.000) 0.000 13.762 ( 0.000 0.000 0.000) 0.000 13.819 ( 0.000 0.000 0.000) 0.000 13.819 ( 0.000 -0.000 0.000) 0.000 22.387 ( 0.000 0.000 0.000) 0.000 22.387 ( 0.000 0.000 0.000) 0.000 49.641 ( 0.000 0.000 0.000) 0.000 49.641 ( 0.000 0.000 0.000) 0.000 60.336 ( 0.000 0.000 0.000) 0.000 60.336 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 587 (176/180) ======================= q-point: ( 0.10 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.863 ( -0.956 0.000 0.000) 0.956 0.863 ( -0.956 0.000 0.000) 0.956 1.116 ( -1.094 0.000 0.000) 1.094 1.116 ( -1.094 0.000 0.000) 1.094 1.320 ( 0.033 0.000 0.000) 0.033 1.320 ( 0.033 0.000 0.000) 0.033 1.443 ( -4.035 0.000 -0.000) 4.035 1.443 ( -4.035 0.000 0.000) 4.035 2.903 ( 1.850 0.000 0.000) 1.850 2.903 ( 1.850 0.000 0.000) 1.850 3.942 ( -1.250 0.000 0.000) 1.250 3.942 ( -1.250 0.000 0.000) 1.250 13.568 ( 8.353 0.000 0.000) 8.353 13.568 ( 8.353 0.000 0.000) 8.353 13.794 ( 3.184 0.000 0.000) 3.184 13.794 ( 3.184 0.000 0.000) 3.184 14.040 ( 23.340 0.000 0.000) 23.340 14.040 ( 23.340 0.000 0.000) 23.340 22.196 ( -19.436 0.000 0.000) 19.436 22.196 ( -19.436 0.000 0.000) 19.436 49.991 ( 35.152 0.000 0.000) 35.152 49.991 ( 35.152 0.000 0.000) 35.152 60.140 ( -20.090 0.000 0.000) 20.090 60.140 ( -20.090 0.000 0.000) 20.090 ======================= Grid point 591 (177/180) ======================= q-point: ( 0.20 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.845 ( -0.494 0.000 0.000) 0.494 0.845 ( -0.494 0.000 0.000) 0.494 1.093 ( -1.099 0.000 0.000) 1.099 1.093 ( -1.099 0.000 0.000) 1.099 1.310 ( -1.278 0.000 0.000) 1.278 1.310 ( -1.278 0.000 0.000) 1.278 1.349 ( -5.158 -0.000 -0.000) 5.158 1.349 ( -5.158 0.000 -0.000) 5.158 2.961 ( 4.180 0.000 0.000) 4.180 2.961 ( 4.180 0.000 0.000) 4.180 3.895 ( -3.814 0.000 0.000) 3.814 3.895 ( -3.814 0.000 0.000) 3.814 13.754 ( 10.114 0.000 -0.000) 10.114 13.754 ( 10.114 0.000 0.000) 10.114 13.879 ( 5.340 0.000 0.000) 5.340 13.879 ( 5.340 0.000 0.000) 5.340 14.723 ( 45.651 0.000 0.000) 45.651 14.723 ( 45.651 0.000 0.000) 45.651 21.639 ( -37.256 0.000 0.000) 37.256 21.639 ( -37.256 0.000 0.000) 37.256 50.958 ( 62.370 0.000 0.000) 62.370 50.958 ( 62.370 0.000 0.000) 62.370 59.553 ( -40.052 0.000 0.000) 40.052 59.553 ( -40.052 0.000 0.000) 40.052 ======================= Grid point 595 (178/180) ======================= q-point: ( 0.30 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.860 ( 2.381 0.000 0.000) 2.381 0.860 ( 2.381 0.000 0.000) 2.381 1.079 ( -0.288 0.000 0.000) 0.288 1.079 ( -0.288 0.000 0.000) 0.288 1.256 ( -4.161 -0.000 0.000) 4.161 1.256 ( -4.161 0.000 0.000) 4.161 1.267 ( -3.165 -0.000 -0.000) 3.165 1.267 ( -3.165 0.000 -0.000) 3.165 3.069 ( 6.887 0.000 0.000) 6.887 3.069 ( 6.887 0.000 0.000) 6.887 3.788 ( -7.123 0.000 0.000) 7.123 3.788 ( -7.123 0.000 0.000) 7.123 13.942 ( 8.638 -0.000 -0.000) 8.638 13.942 ( 8.638 0.000 0.000) 8.638 13.990 ( 5.634 0.000 -0.000) 5.634 13.990 ( 5.634 0.000 0.000) 5.634 15.769 ( 60.334 0.000 0.000) 60.334 15.769 ( 60.334 0.000 0.000) 60.334 20.763 ( -52.015 0.000 0.000) 52.015 20.763 ( -52.015 0.000 0.000) 52.015 52.356 ( 79.330 0.000 0.000) 79.330 52.356 ( 79.330 0.000 0.000) 79.330 58.583 ( -59.206 0.000 0.000) 59.206 58.583 ( -59.206 0.000 0.000) 59.206 ======================= Grid point 599 (179/180) ======================= q-point: ( 0.40 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.938 ( 5.278 0.000 0.000) 5.278 0.938 ( 5.278 0.000 0.000) 5.278 1.081 ( 0.189 0.000 0.000) 0.189 1.081 ( 0.189 0.000 0.000) 0.189 1.188 ( -2.884 -0.000 0.000) 2.884 1.188 ( -2.884 0.000 0.001) 2.884 1.191 ( -4.199 -0.000 -0.001) 4.199 1.191 ( -4.199 0.000 -0.000) 4.199 3.228 ( 9.276 0.000 0.000) 9.276 3.228 ( 9.276 0.000 0.000) 9.276 3.622 ( -9.684 0.000 0.000) 9.684 3.622 ( -9.684 0.000 0.000) 9.684 14.075 ( 4.745 -0.000 -0.000) 4.745 14.075 ( 4.745 0.000 0.000) 4.745 14.084 ( 3.710 0.000 -0.000) 3.710 14.084 ( 3.710 0.000 0.000) 3.710 17.027 ( 67.493 0.000 0.000) 67.493 17.027 ( 67.493 0.000 0.000) 67.493 19.639 ( -62.552 0.000 0.000) 62.552 19.639 ( -62.552 0.000 0.000) 62.552 53.990 ( 86.872 0.000 0.000) 86.872 53.990 ( 86.872 0.000 0.000) 86.872 57.264 ( -75.383 0.000 0.000) 75.383 57.264 ( -75.383 0.000 0.000) 75.383 ======================= Grid point 603 (180/180) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.044 ( -3.715 -1.167 -0.000) 3.894 1.044 ( -3.715 -1.167 0.000) 3.894 1.044 ( 3.715 1.167 0.000) 3.894 1.044 ( 3.715 1.167 0.000) 3.894 1.148 ( -0.556 -0.177 0.000) 0.584 1.148 ( -0.556 -0.177 0.000) 0.584 1.148 ( 0.556 0.177 -0.000) 0.584 1.148 ( 0.556 0.177 0.000) 0.584 3.422 ( -10.409 -0.029 0.000) 10.409 3.422 ( -10.409 -0.029 0.000) 10.409 3.422 ( 10.409 0.029 0.000) 10.409 3.422 ( 10.409 0.029 0.000) 10.409 14.122 ( -0.017 -0.275 0.000) 0.275 14.122 ( -0.017 -0.275 0.000) 0.275 14.122 ( 0.017 0.275 0.000) 0.275 14.122 ( 0.017 0.275 0.000) 0.275 18.357 ( -67.967 -0.000 0.000) 67.967 18.357 ( -67.967 -0.000 0.000) 67.967 18.357 ( 67.967 0.000 0.000) 67.967 18.357 ( 67.967 0.000 0.000) 67.967 55.684 ( -84.634 -0.740 0.000) 84.637 55.684 ( -84.634 -0.740 0.000) 84.637 55.684 ( 84.634 0.740 0.000) 84.637 55.684 ( 84.634 0.740 0.000) 84.637 =================== 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 3/19200 10.0 12.476 7.173 9.287 0.000 0.000 0.000 3/19200 20.0 10.331 4.959 7.271 0.000 0.000 0.000 3/19200 30.0 9.638 4.041 6.143 0.000 0.000 0.000 3/19200 40.0 9.300 3.414 5.314 0.000 0.000 -0.000 3/19200 50.0 9.021 2.966 4.706 0.000 0.000 -0.000 3/19200 60.0 8.712 2.629 4.233 0.000 0.000 -0.000 3/19200 70.0 8.381 2.364 3.850 0.000 0.000 -0.000 3/19200 80.0 8.048 2.149 3.532 0.000 0.000 -0.000 3/19200 90.0 7.727 1.972 3.261 0.000 0.000 -0.000 3/19200 100.0 7.420 1.822 3.027 0.000 0.000 -0.000 3/19200 110.0 7.125 1.693 2.821 0.000 0.000 -0.000 3/19200 120.0 6.838 1.580 2.637 0.000 0.000 -0.000 3/19200 130.0 6.557 1.481 2.472 0.000 0.000 -0.000 3/19200 140.0 6.280 1.391 2.321 0.000 0.000 -0.000 3/19200 150.0 6.009 1.310 2.184 0.000 0.000 -0.000 3/19200 160.0 5.749 1.237 2.058 0.000 0.000 -0.000 3/19200 170.0 5.500 1.170 1.943 0.000 0.000 -0.000 3/19200 180.0 5.265 1.109 1.838 0.000 0.000 -0.000 3/19200 190.0 5.045 1.054 1.741 0.000 0.000 -0.000 3/19200 200.0 4.840 1.003 1.653 0.000 0.000 -0.000 3/19200 210.0 4.650 0.956 1.572 0.000 0.000 -0.000 3/19200 220.0 4.474 0.914 1.498 0.000 0.000 -0.000 3/19200 230.0 4.312 0.874 1.430 0.000 0.000 -0.000 3/19200 240.0 4.161 0.838 1.367 0.000 0.000 -0.000 3/19200 250.0 4.021 0.804 1.309 0.000 0.000 -0.000 3/19200 260.0 3.891 0.773 1.256 0.000 0.000 -0.000 3/19200 270.0 3.770 0.745 1.207 0.000 0.000 -0.000 3/19200 280.0 3.657 0.718 1.161 0.000 0.000 -0.000 3/19200 290.0 3.550 0.693 1.119 0.000 0.000 -0.000 3/19200 300.0 3.451 0.670 1.079 0.000 0.000 -0.000 3/19200 310.0 3.356 0.648 1.043 0.000 0.000 -0.000 3/19200 320.0 3.268 0.628 1.008 0.000 0.000 -0.000 3/19200 330.0 3.184 0.609 0.976 0.000 0.000 -0.000 3/19200 340.0 3.104 0.591 0.946 0.000 0.000 -0.000 3/19200 350.0 3.028 0.574 0.918 0.000 0.000 -0.000 3/19200 360.0 2.956 0.558 0.891 0.000 0.000 -0.000 3/19200 370.0 2.888 0.543 0.866 0.000 0.000 -0.000 3/19200 380.0 2.823 0.528 0.842 0.000 0.000 -0.000 3/19200 390.0 2.760 0.515 0.820 0.000 0.000 -0.000 3/19200 400.0 2.701 0.502 0.798 0.000 0.000 -0.000 3/19200 410.0 2.643 0.490 0.778 0.000 0.000 -0.000 3/19200 420.0 2.589 0.478 0.759 0.000 0.000 -0.000 3/19200 430.0 2.536 0.467 0.741 0.000 0.000 -0.000 3/19200 440.0 2.486 0.457 0.723 0.000 0.000 -0.000 3/19200 450.0 2.437 0.446 0.707 0.000 0.000 -0.000 3/19200 460.0 2.391 0.437 0.691 0.000 0.000 -0.000 3/19200 470.0 2.346 0.428 0.676 0.000 0.000 -0.000 3/19200 480.0 2.303 0.419 0.662 0.000 0.000 -0.000 3/19200 490.0 2.262 0.410 0.648 0.000 0.000 -0.000 3/19200 500.0 2.221 0.402 0.635 0.000 0.000 -0.000 3/19200 510.0 2.183 0.395 0.622 0.000 0.000 -0.000 3/19200 520.0 2.145 0.387 0.610 0.000 0.000 -0.000 3/19200 530.0 2.109 0.380 0.598 0.000 0.000 -0.000 3/19200 540.0 2.075 0.373 0.587 0.000 0.000 -0.000 3/19200 550.0 2.041 0.366 0.577 0.000 0.000 -0.000 3/19200 560.0 2.008 0.360 0.566 0.000 0.000 -0.000 3/19200 570.0 1.977 0.354 0.556 0.000 0.000 -0.000 3/19200 580.0 1.946 0.348 0.547 0.000 0.000 -0.000 3/19200 590.0 1.916 0.342 0.537 0.000 0.000 -0.000 3/19200 600.0 1.888 0.337 0.529 0.000 0.000 -0.000 3/19200 610.0 1.860 0.331 0.520 0.000 0.000 -0.000 3/19200 620.0 1.833 0.326 0.512 0.000 0.000 -0.000 3/19200 630.0 1.806 0.321 0.504 0.000 0.000 -0.000 3/19200 640.0 1.781 0.316 0.496 0.000 0.000 -0.000 3/19200 650.0 1.756 0.311 0.488 0.000 0.000 -0.000 3/19200 660.0 1.732 0.307 0.481 0.000 0.000 -0.000 3/19200 670.0 1.708 0.302 0.474 0.000 0.000 -0.000 3/19200 680.0 1.686 0.298 0.467 0.000 0.000 -0.000 3/19200 690.0 1.663 0.294 0.460 0.000 0.000 -0.000 3/19200 700.0 1.642 0.290 0.454 0.000 0.000 -0.000 3/19200 710.0 1.621 0.286 0.448 0.000 0.000 -0.000 3/19200 720.0 1.600 0.282 0.442 0.000 0.000 -0.000 3/19200 730.0 1.580 0.278 0.436 0.000 0.000 -0.000 3/19200 740.0 1.560 0.275 0.430 0.000 0.000 -0.000 3/19200 750.0 1.541 0.271 0.424 0.000 0.000 -0.000 3/19200 760.0 1.523 0.268 0.419 0.000 0.000 -0.000 3/19200 770.0 1.505 0.264 0.414 0.000 0.000 -0.000 3/19200 780.0 1.487 0.261 0.409 0.000 0.000 -0.000 3/19200 790.0 1.470 0.258 0.404 0.000 0.000 -0.000 3/19200 800.0 1.453 0.255 0.399 0.000 0.000 -0.000 3/19200 810.0 1.436 0.252 0.394 0.000 0.000 -0.000 3/19200 820.0 1.420 0.249 0.389 0.000 0.000 -0.000 3/19200 830.0 1.404 0.246 0.385 0.000 0.000 -0.000 3/19200 840.0 1.389 0.243 0.380 0.000 0.000 -0.000 3/19200 850.0 1.374 0.240 0.376 0.000 0.000 -0.000 3/19200 860.0 1.359 0.238 0.372 0.000 0.000 -0.000 3/19200 870.0 1.344 0.235 0.368 0.000 0.000 -0.000 3/19200 880.0 1.330 0.232 0.364 0.000 0.000 -0.000 3/19200 890.0 1.316 0.230 0.360 0.000 0.000 -0.000 3/19200 900.0 1.303 0.228 0.356 0.000 0.000 -0.000 3/19200 910.0 1.290 0.225 0.352 0.000 0.000 -0.000 3/19200 920.0 1.277 0.223 0.348 0.000 0.000 -0.000 3/19200 930.0 1.264 0.220 0.345 0.000 0.000 -0.000 3/19200 940.0 1.251 0.218 0.341 0.000 0.000 -0.000 3/19200 950.0 1.239 0.216 0.338 0.000 0.000 -0.000 3/19200 960.0 1.227 0.214 0.334 0.000 0.000 -0.000 3/19200 970.0 1.215 0.212 0.331 0.000 0.000 -0.000 3/19200 980.0 1.204 0.210 0.328 0.000 0.000 -0.000 3/19200 990.0 1.192 0.208 0.325 0.000 0.000 -0.000 3/19200 1000.0 1.181 0.206 0.322 0.000 0.000 -0.000 3/19200 Thermal conductivity related properties were written into "kappa-m10810.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:17:40]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|