----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 18:51:33]------------------------- 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 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnnm (58) Number of symmetry operations in supercell: 192 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.363335470000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.328319530000000 0.000000000000000 c 0.000000000000000 0.000000000000000 3.340701540000000 Atomic positions (fractional): *1 S 0.29292392506776 0.87438538784379 0.50000000000000 32.065 2 S 0.70707607493224 0.12561461215621 0.50000000000000 32.065 3 S 0.20707607493224 0.37438538784379 0.00000000000000 32.065 4 S 0.79292392506776 0.62561461215621 0.00000000000000 32.065 *5 Fe 0.50000000000000 0.50000000000000 0.50000000000000 55.845 6 Fe 0.00000000000000 0.00000000000000 0.00000000000000 55.845 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.363335470000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.328319530000000 0.000000000000000 c 0.000000000000000 0.000000000000000 3.340701540000000 Atomic positions (fractional): *1 S 0.29292392506776 0.87438538784379 0.50000000000000 32.065 > 1 2 S 0.70707607493224 0.12561461215621 0.50000000000000 32.065 > 2 3 S 0.20707607493224 0.37438538784379 0.00000000000000 32.065 > 3 4 S 0.79292392506776 0.62561461215621 0.00000000000000 32.065 > 4 *5 Fe 0.50000000000000 0.50000000000000 0.50000000000000 55.845 > 5 6 Fe 0.00000000000000 0.00000000000000 0.00000000000000 55.845 > 6 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.090006410000001 0.000000000000000 0.000000000000000 b 0.000000000000000 10.656639060000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.362806160000000 Atomic positions (fractional): *1 S 0.09764130835592 0.43719269392189 0.12500000000000 32.065 > 1 2 S 0.43097464168925 0.43719269392189 0.12500000000000 32.065 > 1 3 S 0.76430797502259 0.43719269392189 0.12500000000000 32.065 > 1 4 S 0.09764130835592 0.93719269392189 0.12500000000000 32.065 > 1 5 S 0.43097464168925 0.93719269392189 0.12500000000000 32.065 > 1 6 S 0.76430797502259 0.93719269392189 0.12500000000000 32.065 > 1 7 S 0.09764130835592 0.43719269392189 0.37500000000000 32.065 > 1 8 S 0.43097464168925 0.43719269392189 0.37500000000000 32.065 > 1 9 S 0.76430797502259 0.43719269392189 0.37500000000000 32.065 > 1 10 S 0.09764130835592 0.93719269392189 0.37500000000000 32.065 > 1 11 S 0.43097464168925 0.93719269392189 0.37500000000000 32.065 > 1 12 S 0.76430797502259 0.93719269392189 0.37500000000000 32.065 > 1 13 S 0.09764130835592 0.43719269392189 0.62500000000000 32.065 > 1 14 S 0.43097464168925 0.43719269392189 0.62500000000000 32.065 > 1 15 S 0.76430797502259 0.43719269392189 0.62500000000000 32.065 > 1 16 S 0.09764130835592 0.93719269392189 0.62500000000000 32.065 > 1 17 S 0.43097464168925 0.93719269392189 0.62500000000000 32.065 > 1 18 S 0.76430797502259 0.93719269392189 0.62500000000000 32.065 > 1 19 S 0.09764130835592 0.43719269392189 0.87500000000000 32.065 > 1 20 S 0.43097464168925 0.43719269392189 0.87500000000000 32.065 > 1 21 S 0.76430797502259 0.43719269392189 0.87500000000000 32.065 > 1 22 S 0.09764130835592 0.93719269392189 0.87500000000000 32.065 > 1 23 S 0.43097464168925 0.93719269392189 0.87500000000000 32.065 > 1 24 S 0.76430797502259 0.93719269392189 0.87500000000000 32.065 > 1 25 S 0.23569202497741 0.06280730607811 0.12500000000000 32.065 > 2 26 S 0.56902535831075 0.06280730607811 0.12500000000000 32.065 > 2 27 S 0.90235869164408 0.06280730607811 0.12500000000000 32.065 > 2 28 S 0.23569202497741 0.56280730607811 0.12500000000000 32.065 > 2 29 S 0.56902535831075 0.56280730607811 0.12500000000000 32.065 > 2 30 S 0.90235869164408 0.56280730607811 0.12500000000000 32.065 > 2 31 S 0.23569202497741 0.06280730607811 0.37500000000000 32.065 > 2 32 S 0.56902535831075 0.06280730607811 0.37500000000000 32.065 > 2 33 S 0.90235869164408 0.06280730607811 0.37500000000000 32.065 > 2 34 S 0.23569202497741 0.56280730607811 0.37500000000000 32.065 > 2 35 S 0.56902535831075 0.56280730607811 0.37500000000000 32.065 > 2 36 S 0.90235869164408 0.56280730607811 0.37500000000000 32.065 > 2 37 S 0.23569202497741 0.06280730607811 0.62500000000000 32.065 > 2 38 S 0.56902535831075 0.06280730607811 0.62500000000000 32.065 > 2 39 S 0.90235869164408 0.06280730607811 0.62500000000000 32.065 > 2 40 S 0.23569202497741 0.56280730607811 0.62500000000000 32.065 > 2 41 S 0.56902535831075 0.56280730607811 0.62500000000000 32.065 > 2 42 S 0.90235869164408 0.56280730607811 0.62500000000000 32.065 > 2 43 S 0.23569202497741 0.06280730607811 0.87500000000000 32.065 > 2 44 S 0.56902535831075 0.06280730607811 0.87500000000000 32.065 > 2 45 S 0.90235869164408 0.06280730607811 0.87500000000000 32.065 > 2 46 S 0.23569202497741 0.56280730607811 0.87500000000000 32.065 > 2 47 S 0.56902535831075 0.56280730607811 0.87500000000000 32.065 > 2 48 S 0.90235869164408 0.56280730607811 0.87500000000000 32.065 > 2 49 S 0.06902535831075 0.18719269392189 0.00000000000000 32.065 > 3 50 S 0.40235869164408 0.18719269392189 0.00000000000000 32.065 > 3 51 S 0.73569202497741 0.18719269392189 0.00000000000000 32.065 > 3 52 S 0.06902535831075 0.68719269392189 0.00000000000000 32.065 > 3 53 S 0.40235869164408 0.68719269392189 0.00000000000000 32.065 > 3 54 S 0.73569202497741 0.68719269392189 0.00000000000000 32.065 > 3 55 S 0.06902535831075 0.18719269392189 0.25000000000000 32.065 > 3 56 S 0.40235869164408 0.18719269392189 0.25000000000000 32.065 > 3 57 S 0.73569202497741 0.18719269392189 0.25000000000000 32.065 > 3 58 S 0.06902535831075 0.68719269392189 0.25000000000000 32.065 > 3 59 S 0.40235869164408 0.68719269392189 0.25000000000000 32.065 > 3 60 S 0.73569202497741 0.68719269392189 0.25000000000000 32.065 > 3 61 S 0.06902535831075 0.18719269392189 0.50000000000000 32.065 > 3 62 S 0.40235869164408 0.18719269392189 0.50000000000000 32.065 > 3 63 S 0.73569202497741 0.18719269392189 0.50000000000000 32.065 > 3 64 S 0.06902535831075 0.68719269392189 0.50000000000000 32.065 > 3 65 S 0.40235869164408 0.68719269392189 0.50000000000000 32.065 > 3 66 S 0.73569202497741 0.68719269392189 0.50000000000000 32.065 > 3 67 S 0.06902535831075 0.18719269392189 0.75000000000000 32.065 > 3 68 S 0.40235869164408 0.18719269392189 0.75000000000000 32.065 > 3 69 S 0.73569202497741 0.18719269392189 0.75000000000000 32.065 > 3 70 S 0.06902535831075 0.68719269392189 0.75000000000000 32.065 > 3 71 S 0.40235869164408 0.68719269392189 0.75000000000000 32.065 > 3 72 S 0.73569202497741 0.68719269392189 0.75000000000000 32.065 > 3 73 S 0.26430797502259 0.31280730607811 0.00000000000000 32.065 > 4 74 S 0.59764130835592 0.31280730607811 0.00000000000000 32.065 > 4 75 S 0.93097464168925 0.31280730607811 0.00000000000000 32.065 > 4 76 S 0.26430797502259 0.81280730607811 0.00000000000000 32.065 > 4 77 S 0.59764130835592 0.81280730607811 0.00000000000000 32.065 > 4 78 S 0.93097464168925 0.81280730607811 0.00000000000000 32.065 > 4 79 S 0.26430797502259 0.31280730607811 0.25000000000000 32.065 > 4 80 S 0.59764130835592 0.31280730607811 0.25000000000000 32.065 > 4 81 S 0.93097464168925 0.31280730607811 0.25000000000000 32.065 > 4 82 S 0.26430797502259 0.81280730607811 0.25000000000000 32.065 > 4 83 S 0.59764130835592 0.81280730607811 0.25000000000000 32.065 > 4 84 S 0.93097464168925 0.81280730607811 0.25000000000000 32.065 > 4 85 S 0.26430797502259 0.31280730607811 0.50000000000000 32.065 > 4 86 S 0.59764130835592 0.31280730607811 0.50000000000000 32.065 > 4 87 S 0.93097464168925 0.31280730607811 0.50000000000000 32.065 > 4 88 S 0.26430797502259 0.81280730607811 0.50000000000000 32.065 > 4 89 S 0.59764130835592 0.81280730607811 0.50000000000000 32.065 > 4 90 S 0.93097464168925 0.81280730607811 0.50000000000000 32.065 > 4 91 S 0.26430797502259 0.31280730607811 0.75000000000000 32.065 > 4 92 S 0.59764130835592 0.31280730607811 0.75000000000000 32.065 > 4 93 S 0.93097464168925 0.31280730607811 0.75000000000000 32.065 > 4 94 S 0.26430797502259 0.81280730607811 0.75000000000000 32.065 > 4 95 S 0.59764130835592 0.81280730607811 0.75000000000000 32.065 > 4 96 S 0.93097464168925 0.81280730607811 0.75000000000000 32.065 > 4 *97 Fe 0.16666666666667 0.25000000000000 0.12500000000000 55.845 > 5 98 Fe 0.50000000000000 0.25000000000000 0.12500000000000 55.845 > 5 99 Fe 0.83333333333333 0.25000000000000 0.12500000000000 55.845 > 5 100 Fe 0.16666666666667 0.75000000000000 0.12500000000000 55.845 > 5 101 Fe 0.50000000000000 0.75000000000000 0.12500000000000 55.845 > 5 102 Fe 0.83333333333333 0.75000000000000 0.12500000000000 55.845 > 5 103 Fe 0.16666666666667 0.25000000000000 0.37500000000000 55.845 > 5 104 Fe 0.50000000000000 0.25000000000000 0.37500000000000 55.845 > 5 105 Fe 0.83333333333333 0.25000000000000 0.37500000000000 55.845 > 5 106 Fe 0.16666666666667 0.75000000000000 0.37500000000000 55.845 > 5 107 Fe 0.50000000000000 0.75000000000000 0.37500000000000 55.845 > 5 108 Fe 0.83333333333333 0.75000000000000 0.37500000000000 55.845 > 5 109 Fe 0.16666666666667 0.25000000000000 0.62500000000000 55.845 > 5 110 Fe 0.50000000000000 0.25000000000000 0.62500000000000 55.845 > 5 111 Fe 0.83333333333333 0.25000000000000 0.62500000000000 55.845 > 5 112 Fe 0.16666666666667 0.75000000000000 0.62500000000000 55.845 > 5 113 Fe 0.50000000000000 0.75000000000000 0.62500000000000 55.845 > 5 114 Fe 0.83333333333333 0.75000000000000 0.62500000000000 55.845 > 5 115 Fe 0.16666666666667 0.25000000000000 0.87500000000000 55.845 > 5 116 Fe 0.50000000000000 0.25000000000000 0.87500000000000 55.845 > 5 117 Fe 0.83333333333333 0.25000000000000 0.87500000000000 55.845 > 5 118 Fe 0.16666666666667 0.75000000000000 0.87500000000000 55.845 > 5 119 Fe 0.50000000000000 0.75000000000000 0.87500000000000 55.845 > 5 120 Fe 0.83333333333333 0.75000000000000 0.87500000000000 55.845 > 5 121 Fe 0.00000000000000 0.00000000000000 0.00000000000000 55.845 > 6 122 Fe 0.33333333333333 0.00000000000000 0.00000000000000 55.845 > 6 123 Fe 0.66666666666667 0.00000000000000 0.00000000000000 55.845 > 6 124 Fe 0.00000000000000 0.50000000000000 0.00000000000000 55.845 > 6 125 Fe 0.33333333333333 0.50000000000000 0.00000000000000 55.845 > 6 126 Fe 0.66666666666667 0.50000000000000 0.00000000000000 55.845 > 6 127 Fe 0.00000000000000 0.00000000000000 0.25000000000000 55.845 > 6 128 Fe 0.33333333333333 0.00000000000000 0.25000000000000 55.845 > 6 129 Fe 0.66666666666667 0.00000000000000 0.25000000000000 55.845 > 6 130 Fe 0.00000000000000 0.50000000000000 0.25000000000000 55.845 > 6 131 Fe 0.33333333333333 0.50000000000000 0.25000000000000 55.845 > 6 132 Fe 0.66666666666667 0.50000000000000 0.25000000000000 55.845 > 6 133 Fe 0.00000000000000 0.00000000000000 0.50000000000000 55.845 > 6 134 Fe 0.33333333333333 0.00000000000000 0.50000000000000 55.845 > 6 135 Fe 0.66666666666667 0.00000000000000 0.50000000000000 55.845 > 6 136 Fe 0.00000000000000 0.50000000000000 0.50000000000000 55.845 > 6 137 Fe 0.33333333333333 0.50000000000000 0.50000000000000 55.845 > 6 138 Fe 0.66666666666667 0.50000000000000 0.50000000000000 55.845 > 6 139 Fe 0.00000000000000 0.00000000000000 0.75000000000000 55.845 > 6 140 Fe 0.33333333333333 0.00000000000000 0.75000000000000 55.845 > 6 141 Fe 0.66666666666667 0.00000000000000 0.75000000000000 55.845 > 6 142 Fe 0.00000000000000 0.50000000000000 0.75000000000000 55.845 > 6 143 Fe 0.33333333333333 0.50000000000000 0.75000000000000 55.845 > 6 144 Fe 0.66666666666667 0.50000000000000 0.75000000000000 55.845 > 6 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 21.9346297 0.0000000 0.0000000 0.0000000 20.3681332 0.0000000 0.0000000 0.0000000 18.8853256 -------------------------- Born effective charges -------------------------- 1 S 2.4550472 0.2606230 0.0000000 0.3153747 2.7789423 0.0000000 0.0000000 0.0000000 2.0468267 2 S 2.4550472 0.2606230 0.0000000 0.3153747 2.7789423 0.0000000 0.0000000 0.0000000 2.0468267 3 S 2.4550472 -0.2606230 0.0000000 -0.3153747 2.7789423 0.0000000 0.0000000 0.0000000 2.0468267 4 S 2.4550472 -0.2606230 0.0000000 -0.3153747 2.7789423 0.0000000 0.0000000 0.0000000 2.0468267 5 Fe -4.9100944 0.7289677 0.0000000 0.7071593 -5.5578846 0.0000000 0.0000000 0.0000000 -4.0936534 6 Fe -4.9100944 -0.7289677 0.0000000 -0.7071593 -5.5578846 0.0000000 0.0000000 0.0000000 -4.0936534 ---------------------------------------------------------------------------- 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: 4500/4500 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 568 Number of blocks in projector: 568 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: 138 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 90 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 90 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 90 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 80 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 80 Use standard eigh solver. Tree of FC basis block matrices: - (568, 558), data: False |-- (80, 80), data: True |-- (80, 80), data: True |-- (90, 88), data: True |-- (90, 88), data: True |-- (90, 88), data: True |-- (138, 134), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.009 Solver_block: 100 / 160 - Time: 0.607 Solver_block: 160 / 160 - Time: 0.390 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.017 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 432/432 Permutation basis: 4500/4500 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 568 Number of blocks in projector: 568 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: 138 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 90 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 90 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 90 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 80 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 80 Use standard eigh solver. Tree of FC basis block matrices: - (568, 558), data: False |-- (80, 80), data: True |-- (80, 80), data: True |-- (90, 88), data: True |-- (90, 88), data: True |-- (90, 88), data: True |-- (138, 134), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 18:51:43]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:51:44]------------------------- 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 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnnm (58) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.363335470000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.328319530000000 0.000000000000000 c 0.000000000000000 0.000000000000000 3.340701540000000 Atomic positions (fractional): 1 S 0.29292392506776 0.87438538784379 0.50000000000000 32.065 2 S 0.70707607493224 0.12561461215621 0.50000000000000 32.065 3 S 0.20707607493224 0.37438538784379 0.00000000000000 32.065 4 S 0.79292392506776 0.62561461215621 0.00000000000000 32.065 5 Fe 0.50000000000000 0.50000000000000 0.50000000000000 55.845 6 Fe 0.00000000000000 0.00000000000000 0.00000000000000 55.845 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.090006410000001 0.000000000000000 0.000000000000000 b 0.000000000000000 10.656639060000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.362806160000000 Atomic positions (fractional): 1 S 0.09764130835592 0.43719269392189 0.12500000000000 32.065 > 1 2 S 0.43097464168925 0.43719269392189 0.12500000000000 32.065 > 1 3 S 0.76430797502259 0.43719269392189 0.12500000000000 32.065 > 1 4 S 0.09764130835592 0.93719269392189 0.12500000000000 32.065 > 1 5 S 0.43097464168925 0.93719269392189 0.12500000000000 32.065 > 1 6 S 0.76430797502259 0.93719269392189 0.12500000000000 32.065 > 1 7 S 0.09764130835592 0.43719269392189 0.37500000000000 32.065 > 1 8 S 0.43097464168925 0.43719269392189 0.37500000000000 32.065 > 1 9 S 0.76430797502259 0.43719269392189 0.37500000000000 32.065 > 1 10 S 0.09764130835592 0.93719269392189 0.37500000000000 32.065 > 1 11 S 0.43097464168925 0.93719269392189 0.37500000000000 32.065 > 1 12 S 0.76430797502259 0.93719269392189 0.37500000000000 32.065 > 1 13 S 0.09764130835592 0.43719269392189 0.62500000000000 32.065 > 1 14 S 0.43097464168925 0.43719269392189 0.62500000000000 32.065 > 1 15 S 0.76430797502259 0.43719269392189 0.62500000000000 32.065 > 1 16 S 0.09764130835592 0.93719269392189 0.62500000000000 32.065 > 1 17 S 0.43097464168925 0.93719269392189 0.62500000000000 32.065 > 1 18 S 0.76430797502259 0.93719269392189 0.62500000000000 32.065 > 1 19 S 0.09764130835592 0.43719269392189 0.87500000000000 32.065 > 1 20 S 0.43097464168925 0.43719269392189 0.87500000000000 32.065 > 1 21 S 0.76430797502259 0.43719269392189 0.87500000000000 32.065 > 1 22 S 0.09764130835592 0.93719269392189 0.87500000000000 32.065 > 1 23 S 0.43097464168925 0.93719269392189 0.87500000000000 32.065 > 1 24 S 0.76430797502259 0.93719269392189 0.87500000000000 32.065 > 1 25 S 0.23569202497741 0.06280730607811 0.12500000000000 32.065 > 25 26 S 0.56902535831075 0.06280730607811 0.12500000000000 32.065 > 25 27 S 0.90235869164408 0.06280730607811 0.12500000000000 32.065 > 25 28 S 0.23569202497741 0.56280730607811 0.12500000000000 32.065 > 25 29 S 0.56902535831075 0.56280730607811 0.12500000000000 32.065 > 25 30 S 0.90235869164408 0.56280730607811 0.12500000000000 32.065 > 25 31 S 0.23569202497741 0.06280730607811 0.37500000000000 32.065 > 25 32 S 0.56902535831075 0.06280730607811 0.37500000000000 32.065 > 25 33 S 0.90235869164408 0.06280730607811 0.37500000000000 32.065 > 25 34 S 0.23569202497741 0.56280730607811 0.37500000000000 32.065 > 25 35 S 0.56902535831075 0.56280730607811 0.37500000000000 32.065 > 25 36 S 0.90235869164408 0.56280730607811 0.37500000000000 32.065 > 25 37 S 0.23569202497741 0.06280730607811 0.62500000000000 32.065 > 25 38 S 0.56902535831075 0.06280730607811 0.62500000000000 32.065 > 25 39 S 0.90235869164408 0.06280730607811 0.62500000000000 32.065 > 25 40 S 0.23569202497741 0.56280730607811 0.62500000000000 32.065 > 25 41 S 0.56902535831075 0.56280730607811 0.62500000000000 32.065 > 25 42 S 0.90235869164408 0.56280730607811 0.62500000000000 32.065 > 25 43 S 0.23569202497741 0.06280730607811 0.87500000000000 32.065 > 25 44 S 0.56902535831075 0.06280730607811 0.87500000000000 32.065 > 25 45 S 0.90235869164408 0.06280730607811 0.87500000000000 32.065 > 25 46 S 0.23569202497741 0.56280730607811 0.87500000000000 32.065 > 25 47 S 0.56902535831075 0.56280730607811 0.87500000000000 32.065 > 25 48 S 0.90235869164408 0.56280730607811 0.87500000000000 32.065 > 25 49 S 0.06902535831075 0.18719269392189 0.00000000000000 32.065 > 49 50 S 0.40235869164408 0.18719269392189 0.00000000000000 32.065 > 49 51 S 0.73569202497741 0.18719269392189 0.00000000000000 32.065 > 49 52 S 0.06902535831075 0.68719269392189 0.00000000000000 32.065 > 49 53 S 0.40235869164408 0.68719269392189 0.00000000000000 32.065 > 49 54 S 0.73569202497741 0.68719269392189 0.00000000000000 32.065 > 49 55 S 0.06902535831075 0.18719269392189 0.25000000000000 32.065 > 49 56 S 0.40235869164408 0.18719269392189 0.25000000000000 32.065 > 49 57 S 0.73569202497741 0.18719269392189 0.25000000000000 32.065 > 49 58 S 0.06902535831075 0.68719269392189 0.25000000000000 32.065 > 49 59 S 0.40235869164408 0.68719269392189 0.25000000000000 32.065 > 49 60 S 0.73569202497741 0.68719269392189 0.25000000000000 32.065 > 49 61 S 0.06902535831075 0.18719269392189 0.50000000000000 32.065 > 49 62 S 0.40235869164408 0.18719269392189 0.50000000000000 32.065 > 49 63 S 0.73569202497741 0.18719269392189 0.50000000000000 32.065 > 49 64 S 0.06902535831075 0.68719269392189 0.50000000000000 32.065 > 49 65 S 0.40235869164408 0.68719269392189 0.50000000000000 32.065 > 49 66 S 0.73569202497741 0.68719269392189 0.50000000000000 32.065 > 49 67 S 0.06902535831075 0.18719269392189 0.75000000000000 32.065 > 49 68 S 0.40235869164408 0.18719269392189 0.75000000000000 32.065 > 49 69 S 0.73569202497741 0.18719269392189 0.75000000000000 32.065 > 49 70 S 0.06902535831075 0.68719269392189 0.75000000000000 32.065 > 49 71 S 0.40235869164408 0.68719269392189 0.75000000000000 32.065 > 49 72 S 0.73569202497741 0.68719269392189 0.75000000000000 32.065 > 49 73 S 0.26430797502259 0.31280730607811 0.00000000000000 32.065 > 73 74 S 0.59764130835592 0.31280730607811 0.00000000000000 32.065 > 73 75 S 0.93097464168925 0.31280730607811 0.00000000000000 32.065 > 73 76 S 0.26430797502259 0.81280730607811 0.00000000000000 32.065 > 73 77 S 0.59764130835592 0.81280730607811 0.00000000000000 32.065 > 73 78 S 0.93097464168925 0.81280730607811 0.00000000000000 32.065 > 73 79 S 0.26430797502259 0.31280730607811 0.25000000000000 32.065 > 73 80 S 0.59764130835592 0.31280730607811 0.25000000000000 32.065 > 73 81 S 0.93097464168925 0.31280730607811 0.25000000000000 32.065 > 73 82 S 0.26430797502259 0.81280730607811 0.25000000000000 32.065 > 73 83 S 0.59764130835592 0.81280730607811 0.25000000000000 32.065 > 73 84 S 0.93097464168925 0.81280730607811 0.25000000000000 32.065 > 73 85 S 0.26430797502259 0.31280730607811 0.50000000000000 32.065 > 73 86 S 0.59764130835592 0.31280730607811 0.50000000000000 32.065 > 73 87 S 0.93097464168925 0.31280730607811 0.50000000000000 32.065 > 73 88 S 0.26430797502259 0.81280730607811 0.50000000000000 32.065 > 73 89 S 0.59764130835592 0.81280730607811 0.50000000000000 32.065 > 73 90 S 0.93097464168925 0.81280730607811 0.50000000000000 32.065 > 73 91 S 0.26430797502259 0.31280730607811 0.75000000000000 32.065 > 73 92 S 0.59764130835592 0.31280730607811 0.75000000000000 32.065 > 73 93 S 0.93097464168925 0.31280730607811 0.75000000000000 32.065 > 73 94 S 0.26430797502259 0.81280730607811 0.75000000000000 32.065 > 73 95 S 0.59764130835592 0.81280730607811 0.75000000000000 32.065 > 73 96 S 0.93097464168925 0.81280730607811 0.75000000000000 32.065 > 73 97 Fe 0.16666666666667 0.25000000000000 0.12500000000000 55.845 > 97 98 Fe 0.50000000000000 0.25000000000000 0.12500000000000 55.845 > 97 99 Fe 0.83333333333333 0.25000000000000 0.12500000000000 55.845 > 97 100 Fe 0.16666666666667 0.75000000000000 0.12500000000000 55.845 > 97 101 Fe 0.50000000000000 0.75000000000000 0.12500000000000 55.845 > 97 102 Fe 0.83333333333333 0.75000000000000 0.12500000000000 55.845 > 97 103 Fe 0.16666666666667 0.25000000000000 0.37500000000000 55.845 > 97 104 Fe 0.50000000000000 0.25000000000000 0.37500000000000 55.845 > 97 105 Fe 0.83333333333333 0.25000000000000 0.37500000000000 55.845 > 97 106 Fe 0.16666666666667 0.75000000000000 0.37500000000000 55.845 > 97 107 Fe 0.50000000000000 0.75000000000000 0.37500000000000 55.845 > 97 108 Fe 0.83333333333333 0.75000000000000 0.37500000000000 55.845 > 97 109 Fe 0.16666666666667 0.25000000000000 0.62500000000000 55.845 > 97 110 Fe 0.50000000000000 0.25000000000000 0.62500000000000 55.845 > 97 111 Fe 0.83333333333333 0.25000000000000 0.62500000000000 55.845 > 97 112 Fe 0.16666666666667 0.75000000000000 0.62500000000000 55.845 > 97 113 Fe 0.50000000000000 0.75000000000000 0.62500000000000 55.845 > 97 114 Fe 0.83333333333333 0.75000000000000 0.62500000000000 55.845 > 97 115 Fe 0.16666666666667 0.25000000000000 0.87500000000000 55.845 > 97 116 Fe 0.50000000000000 0.25000000000000 0.87500000000000 55.845 > 97 117 Fe 0.83333333333333 0.25000000000000 0.87500000000000 55.845 > 97 118 Fe 0.16666666666667 0.75000000000000 0.87500000000000 55.845 > 97 119 Fe 0.50000000000000 0.75000000000000 0.87500000000000 55.845 > 97 120 Fe 0.83333333333333 0.75000000000000 0.87500000000000 55.845 > 97 121 Fe 0.00000000000000 0.00000000000000 0.00000000000000 55.845 > 121 122 Fe 0.33333333333333 0.00000000000000 0.00000000000000 55.845 > 121 123 Fe 0.66666666666667 0.00000000000000 0.00000000000000 55.845 > 121 124 Fe 0.00000000000000 0.50000000000000 0.00000000000000 55.845 > 121 125 Fe 0.33333333333333 0.50000000000000 0.00000000000000 55.845 > 121 126 Fe 0.66666666666667 0.50000000000000 0.00000000000000 55.845 > 121 127 Fe 0.00000000000000 0.00000000000000 0.25000000000000 55.845 > 121 128 Fe 0.33333333333333 0.00000000000000 0.25000000000000 55.845 > 121 129 Fe 0.66666666666667 0.00000000000000 0.25000000000000 55.845 > 121 130 Fe 0.00000000000000 0.50000000000000 0.25000000000000 55.845 > 121 131 Fe 0.33333333333333 0.50000000000000 0.25000000000000 55.845 > 121 132 Fe 0.66666666666667 0.50000000000000 0.25000000000000 55.845 > 121 133 Fe 0.00000000000000 0.00000000000000 0.50000000000000 55.845 > 121 134 Fe 0.33333333333333 0.00000000000000 0.50000000000000 55.845 > 121 135 Fe 0.66666666666667 0.00000000000000 0.50000000000000 55.845 > 121 136 Fe 0.00000000000000 0.50000000000000 0.50000000000000 55.845 > 121 137 Fe 0.33333333333333 0.50000000000000 0.50000000000000 55.845 > 121 138 Fe 0.66666666666667 0.50000000000000 0.50000000000000 55.845 > 121 139 Fe 0.00000000000000 0.00000000000000 0.75000000000000 55.845 > 121 140 Fe 0.33333333333333 0.00000000000000 0.75000000000000 55.845 > 121 141 Fe 0.66666666666667 0.00000000000000 0.75000000000000 55.845 > 121 142 Fe 0.00000000000000 0.50000000000000 0.75000000000000 55.845 > 121 143 Fe 0.33333333333333 0.50000000000000 0.75000000000000 55.845 > 121 144 Fe 0.66666666666667 0.50000000000000 0.75000000000000 55.845 > 121 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 21.9346297 0.0000000 0.0000000 0.0000000 20.3681332 0.0000000 0.0000000 0.0000000 18.8853256 -------------------------- Born effective charges -------------------------- 1 S 2.4550472 0.2606230 0.0000000 0.3153747 2.7789423 0.0000000 0.0000000 0.0000000 2.0468267 2 S 2.4550472 0.2606230 0.0000000 0.3153747 2.7789423 0.0000000 0.0000000 0.0000000 2.0468267 3 S 2.4550472 -0.2606230 0.0000000 -0.3153747 2.7789423 0.0000000 0.0000000 0.0000000 2.0468267 4 S 2.4550472 -0.2606230 0.0000000 -0.3153747 2.7789423 0.0000000 0.0000000 0.0000000 2.0468267 5 Fe -4.9100944 0.7289677 0.0000000 0.7071593 -5.5578846 0.0000000 0.0000000 0.0000000 -4.0936534 6 Fe -4.9100944 -0.7289677 0.0000000 -0.7071593 -5.5578846 0.0000000 0.0000000 0.0000000 -4.0936534 ---------------------------------------------------------------------------- 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[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000001 (zxx) 0.00000001 (zxx) 0.00000001 (zxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yx) 0.00000000 (yx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 18:51:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:51:54]------------------------- 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 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnnm (58) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.363335470000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.328319530000000 0.000000000000000 c 0.000000000000000 0.000000000000000 3.340701540000000 Atomic positions (fractional): 1 S 0.29292392506776 0.87438538784379 0.50000000000000 32.065 2 S 0.70707607493224 0.12561461215621 0.50000000000000 32.065 3 S 0.20707607493224 0.37438538784379 0.00000000000000 32.065 4 S 0.79292392506776 0.62561461215621 0.00000000000000 32.065 5 Fe 0.50000000000000 0.50000000000000 0.50000000000000 55.845 6 Fe 0.00000000000000 0.00000000000000 0.00000000000000 55.845 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.090006410000001 0.000000000000000 0.000000000000000 b 0.000000000000000 10.656639060000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.362806160000000 Atomic positions (fractional): 1 S 0.09764130835592 0.43719269392189 0.12500000000000 32.065 > 1 2 S 0.43097464168925 0.43719269392189 0.12500000000000 32.065 > 1 3 S 0.76430797502259 0.43719269392189 0.12500000000000 32.065 > 1 4 S 0.09764130835592 0.93719269392189 0.12500000000000 32.065 > 1 5 S 0.43097464168925 0.93719269392189 0.12500000000000 32.065 > 1 6 S 0.76430797502259 0.93719269392189 0.12500000000000 32.065 > 1 7 S 0.09764130835592 0.43719269392189 0.37500000000000 32.065 > 1 8 S 0.43097464168925 0.43719269392189 0.37500000000000 32.065 > 1 9 S 0.76430797502259 0.43719269392189 0.37500000000000 32.065 > 1 10 S 0.09764130835592 0.93719269392189 0.37500000000000 32.065 > 1 11 S 0.43097464168925 0.93719269392189 0.37500000000000 32.065 > 1 12 S 0.76430797502259 0.93719269392189 0.37500000000000 32.065 > 1 13 S 0.09764130835592 0.43719269392189 0.62500000000000 32.065 > 1 14 S 0.43097464168925 0.43719269392189 0.62500000000000 32.065 > 1 15 S 0.76430797502259 0.43719269392189 0.62500000000000 32.065 > 1 16 S 0.09764130835592 0.93719269392189 0.62500000000000 32.065 > 1 17 S 0.43097464168925 0.93719269392189 0.62500000000000 32.065 > 1 18 S 0.76430797502259 0.93719269392189 0.62500000000000 32.065 > 1 19 S 0.09764130835592 0.43719269392189 0.87500000000000 32.065 > 1 20 S 0.43097464168925 0.43719269392189 0.87500000000000 32.065 > 1 21 S 0.76430797502259 0.43719269392189 0.87500000000000 32.065 > 1 22 S 0.09764130835592 0.93719269392189 0.87500000000000 32.065 > 1 23 S 0.43097464168925 0.93719269392189 0.87500000000000 32.065 > 1 24 S 0.76430797502259 0.93719269392189 0.87500000000000 32.065 > 1 25 S 0.23569202497741 0.06280730607811 0.12500000000000 32.065 > 25 26 S 0.56902535831075 0.06280730607811 0.12500000000000 32.065 > 25 27 S 0.90235869164408 0.06280730607811 0.12500000000000 32.065 > 25 28 S 0.23569202497741 0.56280730607811 0.12500000000000 32.065 > 25 29 S 0.56902535831075 0.56280730607811 0.12500000000000 32.065 > 25 30 S 0.90235869164408 0.56280730607811 0.12500000000000 32.065 > 25 31 S 0.23569202497741 0.06280730607811 0.37500000000000 32.065 > 25 32 S 0.56902535831075 0.06280730607811 0.37500000000000 32.065 > 25 33 S 0.90235869164408 0.06280730607811 0.37500000000000 32.065 > 25 34 S 0.23569202497741 0.56280730607811 0.37500000000000 32.065 > 25 35 S 0.56902535831075 0.56280730607811 0.37500000000000 32.065 > 25 36 S 0.90235869164408 0.56280730607811 0.37500000000000 32.065 > 25 37 S 0.23569202497741 0.06280730607811 0.62500000000000 32.065 > 25 38 S 0.56902535831075 0.06280730607811 0.62500000000000 32.065 > 25 39 S 0.90235869164408 0.06280730607811 0.62500000000000 32.065 > 25 40 S 0.23569202497741 0.56280730607811 0.62500000000000 32.065 > 25 41 S 0.56902535831075 0.56280730607811 0.62500000000000 32.065 > 25 42 S 0.90235869164408 0.56280730607811 0.62500000000000 32.065 > 25 43 S 0.23569202497741 0.06280730607811 0.87500000000000 32.065 > 25 44 S 0.56902535831075 0.06280730607811 0.87500000000000 32.065 > 25 45 S 0.90235869164408 0.06280730607811 0.87500000000000 32.065 > 25 46 S 0.23569202497741 0.56280730607811 0.87500000000000 32.065 > 25 47 S 0.56902535831075 0.56280730607811 0.87500000000000 32.065 > 25 48 S 0.90235869164408 0.56280730607811 0.87500000000000 32.065 > 25 49 S 0.06902535831075 0.18719269392189 0.00000000000000 32.065 > 49 50 S 0.40235869164408 0.18719269392189 0.00000000000000 32.065 > 49 51 S 0.73569202497741 0.18719269392189 0.00000000000000 32.065 > 49 52 S 0.06902535831075 0.68719269392189 0.00000000000000 32.065 > 49 53 S 0.40235869164408 0.68719269392189 0.00000000000000 32.065 > 49 54 S 0.73569202497741 0.68719269392189 0.00000000000000 32.065 > 49 55 S 0.06902535831075 0.18719269392189 0.25000000000000 32.065 > 49 56 S 0.40235869164408 0.18719269392189 0.25000000000000 32.065 > 49 57 S 0.73569202497741 0.18719269392189 0.25000000000000 32.065 > 49 58 S 0.06902535831075 0.68719269392189 0.25000000000000 32.065 > 49 59 S 0.40235869164408 0.68719269392189 0.25000000000000 32.065 > 49 60 S 0.73569202497741 0.68719269392189 0.25000000000000 32.065 > 49 61 S 0.06902535831075 0.18719269392189 0.50000000000000 32.065 > 49 62 S 0.40235869164408 0.18719269392189 0.50000000000000 32.065 > 49 63 S 0.73569202497741 0.18719269392189 0.50000000000000 32.065 > 49 64 S 0.06902535831075 0.68719269392189 0.50000000000000 32.065 > 49 65 S 0.40235869164408 0.68719269392189 0.50000000000000 32.065 > 49 66 S 0.73569202497741 0.68719269392189 0.50000000000000 32.065 > 49 67 S 0.06902535831075 0.18719269392189 0.75000000000000 32.065 > 49 68 S 0.40235869164408 0.18719269392189 0.75000000000000 32.065 > 49 69 S 0.73569202497741 0.18719269392189 0.75000000000000 32.065 > 49 70 S 0.06902535831075 0.68719269392189 0.75000000000000 32.065 > 49 71 S 0.40235869164408 0.68719269392189 0.75000000000000 32.065 > 49 72 S 0.73569202497741 0.68719269392189 0.75000000000000 32.065 > 49 73 S 0.26430797502259 0.31280730607811 0.00000000000000 32.065 > 73 74 S 0.59764130835592 0.31280730607811 0.00000000000000 32.065 > 73 75 S 0.93097464168925 0.31280730607811 0.00000000000000 32.065 > 73 76 S 0.26430797502259 0.81280730607811 0.00000000000000 32.065 > 73 77 S 0.59764130835592 0.81280730607811 0.00000000000000 32.065 > 73 78 S 0.93097464168925 0.81280730607811 0.00000000000000 32.065 > 73 79 S 0.26430797502259 0.31280730607811 0.25000000000000 32.065 > 73 80 S 0.59764130835592 0.31280730607811 0.25000000000000 32.065 > 73 81 S 0.93097464168925 0.31280730607811 0.25000000000000 32.065 > 73 82 S 0.26430797502259 0.81280730607811 0.25000000000000 32.065 > 73 83 S 0.59764130835592 0.81280730607811 0.25000000000000 32.065 > 73 84 S 0.93097464168925 0.81280730607811 0.25000000000000 32.065 > 73 85 S 0.26430797502259 0.31280730607811 0.50000000000000 32.065 > 73 86 S 0.59764130835592 0.31280730607811 0.50000000000000 32.065 > 73 87 S 0.93097464168925 0.31280730607811 0.50000000000000 32.065 > 73 88 S 0.26430797502259 0.81280730607811 0.50000000000000 32.065 > 73 89 S 0.59764130835592 0.81280730607811 0.50000000000000 32.065 > 73 90 S 0.93097464168925 0.81280730607811 0.50000000000000 32.065 > 73 91 S 0.26430797502259 0.31280730607811 0.75000000000000 32.065 > 73 92 S 0.59764130835592 0.31280730607811 0.75000000000000 32.065 > 73 93 S 0.93097464168925 0.31280730607811 0.75000000000000 32.065 > 73 94 S 0.26430797502259 0.81280730607811 0.75000000000000 32.065 > 73 95 S 0.59764130835592 0.81280730607811 0.75000000000000 32.065 > 73 96 S 0.93097464168925 0.81280730607811 0.75000000000000 32.065 > 73 97 Fe 0.16666666666667 0.25000000000000 0.12500000000000 55.845 > 97 98 Fe 0.50000000000000 0.25000000000000 0.12500000000000 55.845 > 97 99 Fe 0.83333333333333 0.25000000000000 0.12500000000000 55.845 > 97 100 Fe 0.16666666666667 0.75000000000000 0.12500000000000 55.845 > 97 101 Fe 0.50000000000000 0.75000000000000 0.12500000000000 55.845 > 97 102 Fe 0.83333333333333 0.75000000000000 0.12500000000000 55.845 > 97 103 Fe 0.16666666666667 0.25000000000000 0.37500000000000 55.845 > 97 104 Fe 0.50000000000000 0.25000000000000 0.37500000000000 55.845 > 97 105 Fe 0.83333333333333 0.25000000000000 0.37500000000000 55.845 > 97 106 Fe 0.16666666666667 0.75000000000000 0.37500000000000 55.845 > 97 107 Fe 0.50000000000000 0.75000000000000 0.37500000000000 55.845 > 97 108 Fe 0.83333333333333 0.75000000000000 0.37500000000000 55.845 > 97 109 Fe 0.16666666666667 0.25000000000000 0.62500000000000 55.845 > 97 110 Fe 0.50000000000000 0.25000000000000 0.62500000000000 55.845 > 97 111 Fe 0.83333333333333 0.25000000000000 0.62500000000000 55.845 > 97 112 Fe 0.16666666666667 0.75000000000000 0.62500000000000 55.845 > 97 113 Fe 0.50000000000000 0.75000000000000 0.62500000000000 55.845 > 97 114 Fe 0.83333333333333 0.75000000000000 0.62500000000000 55.845 > 97 115 Fe 0.16666666666667 0.25000000000000 0.87500000000000 55.845 > 97 116 Fe 0.50000000000000 0.25000000000000 0.87500000000000 55.845 > 97 117 Fe 0.83333333333333 0.25000000000000 0.87500000000000 55.845 > 97 118 Fe 0.16666666666667 0.75000000000000 0.87500000000000 55.845 > 97 119 Fe 0.50000000000000 0.75000000000000 0.87500000000000 55.845 > 97 120 Fe 0.83333333333333 0.75000000000000 0.87500000000000 55.845 > 97 121 Fe 0.00000000000000 0.00000000000000 0.00000000000000 55.845 > 121 122 Fe 0.33333333333333 0.00000000000000 0.00000000000000 55.845 > 121 123 Fe 0.66666666666667 0.00000000000000 0.00000000000000 55.845 > 121 124 Fe 0.00000000000000 0.50000000000000 0.00000000000000 55.845 > 121 125 Fe 0.33333333333333 0.50000000000000 0.00000000000000 55.845 > 121 126 Fe 0.66666666666667 0.50000000000000 0.00000000000000 55.845 > 121 127 Fe 0.00000000000000 0.00000000000000 0.25000000000000 55.845 > 121 128 Fe 0.33333333333333 0.00000000000000 0.25000000000000 55.845 > 121 129 Fe 0.66666666666667 0.00000000000000 0.25000000000000 55.845 > 121 130 Fe 0.00000000000000 0.50000000000000 0.25000000000000 55.845 > 121 131 Fe 0.33333333333333 0.50000000000000 0.25000000000000 55.845 > 121 132 Fe 0.66666666666667 0.50000000000000 0.25000000000000 55.845 > 121 133 Fe 0.00000000000000 0.00000000000000 0.50000000000000 55.845 > 121 134 Fe 0.33333333333333 0.00000000000000 0.50000000000000 55.845 > 121 135 Fe 0.66666666666667 0.00000000000000 0.50000000000000 55.845 > 121 136 Fe 0.00000000000000 0.50000000000000 0.50000000000000 55.845 > 121 137 Fe 0.33333333333333 0.50000000000000 0.50000000000000 55.845 > 121 138 Fe 0.66666666666667 0.50000000000000 0.50000000000000 55.845 > 121 139 Fe 0.00000000000000 0.00000000000000 0.75000000000000 55.845 > 121 140 Fe 0.33333333333333 0.00000000000000 0.75000000000000 55.845 > 121 141 Fe 0.66666666666667 0.00000000000000 0.75000000000000 55.845 > 121 142 Fe 0.00000000000000 0.50000000000000 0.75000000000000 55.845 > 121 143 Fe 0.33333333333333 0.50000000000000 0.75000000000000 55.845 > 121 144 Fe 0.66666666666667 0.50000000000000 0.75000000000000 55.845 > 121 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 21.9346297 0.0000000 0.0000000 0.0000000 20.3681332 0.0000000 0.0000000 0.0000000 18.8853256 -------------------------- Born effective charges -------------------------- 1 S 2.4550472 0.2606230 0.0000000 0.3153747 2.7789423 0.0000000 0.0000000 0.0000000 2.0468267 2 S 2.4550472 0.2606230 0.0000000 0.3153747 2.7789423 0.0000000 0.0000000 0.0000000 2.0468267 3 S 2.4550472 -0.2606230 0.0000000 -0.3153747 2.7789423 0.0000000 0.0000000 0.0000000 2.0468267 4 S 2.4550472 -0.2606230 0.0000000 -0.3153747 2.7789423 0.0000000 0.0000000 0.0000000 2.0468267 5 Fe -4.9100944 0.7289677 0.0000000 0.7071593 -5.5578846 0.0000000 0.0000000 0.0000000 -4.0936534 6 Fe -4.9100944 -0.7289677 0.0000000 -0.7071593 -5.5578846 0.0000000 0.0000000 0.0000000 -4.0936534 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (zxx) 0.00000001 (zxx) 0.00000001 (zxx) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- 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 ... [ 11 9 15 ] 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: 0.97, Number of G-points: 301, Lambda: 0.46 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/240) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 240 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 6.267 ( 0.000 0.000 0.000) 0.000 7.796 ( 0.000 0.000 0.000) 0.000 9.211 ( 0.000 0.000 0.000) 0.000 9.717 ( 0.000 0.000 0.000) 0.000 9.963 ( 0.000 0.000 0.000) 0.000 10.077 ( 0.000 0.000 0.000) 0.000 10.108 ( 0.000 0.000 0.000) 0.000 11.177 ( 0.000 0.000 0.000) 0.000 11.735 ( 0.000 0.000 0.000) 0.000 11.792 ( 0.000 0.000 0.000) 0.000 11.924 ( 0.000 0.000 0.000) 0.000 11.976 ( 0.000 0.000 0.000) 0.000 12.460 ( 0.000 0.000 0.000) 0.000 12.632 ( 0.000 0.000 0.000) 0.000 14.471 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/240) ======================= q-point: ( 0.09 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.158 ( 54.879 0.000 0.000) 54.879 1.159 ( 55.238 0.000 0.000) 55.238 1.622 ( 77.128 0.000 0.000) 77.128 6.233 ( -3.188 0.000 0.000) 3.188 7.843 ( 4.289 0.000 0.000) 4.289 9.057 ( -27.378 0.000 0.000) 27.378 9.760 ( -0.381 0.000 0.000) 0.381 9.894 ( -6.352 0.000 0.000) 6.352 10.066 ( -1.187 0.000 0.000) 1.187 10.099 ( -0.878 0.000 0.000) 0.878 11.577 ( 17.952 0.000 0.000) 17.952 11.752 ( 1.706 0.000 0.000) 1.706 11.921 ( 0.613 0.000 0.000) 0.613 11.975 ( -0.157 0.000 0.000) 0.157 12.481 ( 1.889 0.000 0.000) 1.889 12.604 ( -2.673 0.000 0.000) 2.673 13.162 ( -2.202 0.000 0.000) 2.202 14.416 ( -5.132 0.000 0.000) 5.132 ======================= Grid point 2 (3/240) ======================= q-point: ( 0.18 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.272 ( 51.710 0.000 0.000) 51.710 2.294 ( 53.467 0.000 0.000) 53.467 3.198 ( 73.719 0.000 0.000) 73.719 6.139 ( -5.721 0.000 0.000) 5.721 7.960 ( 6.475 0.000 0.000) 6.475 8.412 ( -33.099 0.000 0.000) 33.099 9.677 ( -7.067 0.000 0.000) 7.067 9.713 ( -10.781 0.000 0.000) 10.781 10.021 ( -3.245 0.000 0.000) 3.245 10.067 ( -2.350 0.000 0.000) 2.350 11.807 ( 0.754 0.000 0.000) 0.754 11.809 ( 3.733 0.000 0.000) 3.733 11.962 ( -1.222 0.000 0.000) 1.222 12.138 ( 21.893 0.000 0.000) 21.893 12.528 ( -4.371 0.000 0.000) 4.371 12.528 ( 2.421 0.000 0.000) 2.421 13.096 ( -4.121 0.000 0.000) 4.121 14.268 ( -8.672 0.000 0.000) 8.672 ======================= Grid point 3 (4/240) ======================= q-point: ( 0.27 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.298 ( 46.394 0.000 0.000) 46.394 3.379 ( 50.532 0.000 0.000) 50.532 4.674 ( 67.389 0.000 0.000) 67.389 5.994 ( -8.360 0.000 0.000) 8.360 7.710 ( -33.891 0.000 0.000) 33.891 8.092 ( 5.630 0.000 0.000) 5.630 9.452 ( -14.143 0.000 0.000) 14.143 9.485 ( -11.020 0.000 0.000) 11.020 9.934 ( -4.864 0.000 0.000) 4.864 9.999 ( -4.143 0.000 0.000) 4.143 11.786 ( -1.469 0.000 0.000) 1.469 11.905 ( 5.319 0.000 0.000) 5.319 11.921 ( -2.681 0.000 0.000) 2.681 12.431 ( -4.792 0.000 0.000) 4.792 12.574 ( 1.949 0.000 0.000) 1.949 12.617 ( 22.259 0.000 0.000) 22.259 12.995 ( -5.399 0.000 0.000) 5.399 14.071 ( -9.959 0.000 0.000) 9.959 ======================= Grid point 4 (5/240) ======================= q-point: ( 0.36 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.191 ( 38.980 0.000 0.000) 38.980 4.392 ( 46.536 0.000 0.000) 46.536 5.777 ( -12.937 0.000 0.000) 12.937 5.959 ( 52.752 0.000 0.000) 52.752 7.026 ( -29.242 0.000 0.000) 29.242 8.159 ( -0.868 0.000 0.000) 0.868 9.134 ( -15.301 0.000 0.000) 15.301 9.239 ( -11.976 0.000 0.000) 11.976 9.836 ( -4.027 0.000 0.000) 4.027 9.902 ( -4.880 0.000 0.000) 4.880 11.762 ( -0.679 0.000 0.000) 0.679 11.856 ( -3.317 0.000 0.000) 3.317 12.022 ( 5.708 0.000 0.000) 5.708 12.333 ( -4.574 0.000 0.000) 4.574 12.615 ( 2.166 0.000 0.000) 2.166 12.877 ( -5.708 0.000 0.000) 5.708 13.041 ( 18.242 0.000 0.000) 18.242 13.861 ( -10.161 0.000 0.000) 10.161 ======================= Grid point 5 (6/240) ======================= q-point: ( 0.45 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.910 ( 29.893 0.000 0.000) 29.893 5.312 ( 41.675 0.000 0.000) 41.675 5.434 ( -20.494 0.000 0.000) 20.494 6.110 ( -32.984 0.000 0.000) 32.984 7.214 ( 40.779 0.000 0.000) 40.779 7.930 ( -23.771 0.000 0.000) 23.771 8.925 ( -2.280 0.000 0.000) 2.280 9.013 ( -8.849 0.000 0.000) 8.849 9.784 ( -0.602 0.000 0.000) 0.602 9.813 ( -3.174 0.000 0.000) 3.174 11.762 ( 0.741 0.000 0.000) 0.741 11.795 ( -2.394 0.000 0.000) 2.394 12.136 ( 5.194 0.000 0.000) 5.194 12.238 ( -4.626 0.000 0.000) 4.626 12.673 ( 3.535 0.000 0.000) 3.535 12.763 ( -5.026 0.000 0.000) 5.026 13.378 ( 14.179 0.000 0.000) 14.179 13.640 ( -11.298 0.000 0.000) 11.298 ======================= Grid point 11 (7/240) ======================= q-point: ( 0.00 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.911 ( 0.000 43.693 0.000) 43.693 1.200 ( 0.000 56.752 0.000) 56.752 1.960 ( 0.000 92.371 0.000) 92.371 6.126 ( 0.000 -13.262 0.000) 13.262 7.523 ( 0.000 -23.695 0.000) 23.695 9.216 ( 0.000 -0.102 0.000) 0.102 9.803 ( 0.000 5.368 0.000) 5.368 10.114 ( 0.000 3.456 0.000) 3.456 10.173 ( 0.000 5.950 0.000) 5.950 10.319 ( 0.000 12.797 0.000) 12.797 11.103 ( 0.000 -7.201 0.000) 7.201 11.722 ( 0.000 -1.172 0.000) 1.172 11.733 ( 0.000 -4.475 0.000) 4.475 11.962 ( 0.000 3.658 0.000) 3.658 11.982 ( 0.000 0.110 0.000) 0.110 12.584 ( 0.000 -4.573 0.000) 4.573 14.430 ( 0.000 -3.749 0.000) 3.749 14.457 ( 0.000 -1.355 0.000) 1.355 ======================= Grid point 12 (8/240) ======================= q-point: ( 0.09 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.466 ( 42.672 26.461 0.000) 50.210 1.728 ( 40.770 40.128 0.000) 57.205 2.475 ( 45.182 69.862 0.000) 83.199 6.104 ( -2.113 -12.205 0.000) 12.386 7.565 ( 3.984 -23.639 0.000) 23.973 9.067 ( -18.626 0.981 0.000) 18.652 9.770 ( -2.656 2.492 0.000) 3.642 10.014 ( -15.447 7.765 0.000) 17.289 10.031 ( -5.305 0.054 0.000) 5.305 10.218 ( 1.491 7.612 0.000) 7.757 11.491 ( 22.858 -6.916 0.000) 23.881 11.741 ( 1.932 -0.945 0.000) 2.151 11.867 ( 7.556 -8.832 0.000) 11.623 11.922 ( -1.509 -0.449 0.000) 1.575 12.083 ( 7.931 -2.514 0.000) 8.320 12.564 ( -1.884 -3.767 0.000) 4.212 13.931 ( -26.231 24.910 0.000) 36.174 14.400 ( -5.746 -1.413 0.000) 5.917 ======================= Grid point 13 (9/240) ======================= q-point: ( 0.18 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.431 ( 47.505 14.720 0.000) 49.734 2.658 ( 46.607 29.143 0.000) 54.968 3.624 ( 60.990 39.849 0.000) 72.854 6.039 ( -4.067 -9.512 0.000) 10.345 7.677 ( 6.326 -22.885 0.000) 23.743 8.513 ( -31.239 6.900 0.000) 31.992 9.663 ( -8.813 -0.578 0.000) 8.832 9.753 ( -10.300 1.684 0.000) 10.437 9.918 ( -5.384 -4.052 0.000) 6.738 10.203 ( -3.099 7.055 0.000) 7.706 11.774 ( 2.063 -3.873 0.000) 4.388 11.806 ( 4.376 0.003 0.000) 4.376 11.891 ( -0.108 -5.018 0.000) 5.019 12.142 ( 18.992 -2.604 0.000) 19.170 12.266 ( 9.846 -5.853 0.000) 11.454 12.510 ( -3.161 -1.762 0.000) 3.619 13.546 ( -12.891 24.371 0.000) 27.570 14.235 ( -9.650 -3.024 0.000) 10.113 ======================= Grid point 14 (10/240) ======================= q-point: ( 0.27 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.394 ( 44.167 9.025 0.000) 45.079 3.632 ( 46.389 21.826 0.000) 51.267 4.909 ( 60.746 22.384 0.000) 64.739 5.930 ( -6.643 -6.170 0.000) 9.066 7.741 ( -15.796 -3.246 0.000) 16.126 7.908 ( -10.933 -9.355 0.000) 14.389 9.410 ( -14.344 -2.576 0.000) 14.573 9.545 ( -11.003 2.073 0.000) 11.197 9.811 ( -4.758 -6.526 0.000) 8.077 10.094 ( -7.043 3.902 0.000) 8.051 11.755 ( -1.742 -1.884 0.000) 2.566 11.879 ( -1.362 -4.213 0.000) 4.428 11.918 ( 6.101 1.477 0.000) 6.277 12.376 ( 6.606 -8.937 0.000) 11.113 12.438 ( -3.684 0.503 0.000) 3.718 12.640 ( 21.299 1.922 0.000) 21.385 13.316 ( -10.389 19.832 0.000) 22.388 14.021 ( -10.421 -4.643 0.000) 11.409 ======================= Grid point 15 (11/240) ======================= q-point: ( 0.36 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.248 ( 37.429 5.444 0.000) 37.822 4.575 ( 43.881 16.403 0.000) 46.846 5.747 ( -11.398 -2.926 0.000) 11.767 6.089 ( 49.547 12.328 0.000) 51.057 7.113 ( -30.331 7.971 0.000) 31.361 7.962 ( 2.537 -16.400 0.000) 16.595 9.096 ( -14.786 -3.365 0.000) 15.164 9.283 ( -13.773 1.727 0.000) 13.881 9.730 ( -2.704 -6.949 0.000) 7.457 9.931 ( -7.983 -0.033 0.000) 7.983 11.731 ( -0.318 -1.518 0.000) 1.551 11.837 ( -2.471 -2.173 0.000) 3.291 12.049 ( 6.248 2.675 0.000) 6.797 12.359 ( -3.901 2.214 0.000) 4.486 12.508 ( 6.526 -5.025 0.000) 8.236 13.037 ( 12.080 2.935 0.000) 12.432 13.102 ( -5.713 11.790 0.000) 13.101 13.813 ( -9.517 -4.355 0.000) 10.466 ======================= Grid point 16 (12/240) ======================= q-point: ( 0.45 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.938 ( 28.559 2.632 0.000) 28.680 5.434 ( -19.129 -0.035 0.000) 19.129 5.453 ( 40.207 12.794 0.000) 42.194 6.233 ( -32.919 11.358 0.000) 34.823 7.225 ( 36.973 1.127 0.000) 36.990 7.839 ( -17.864 -7.621 0.000) 19.421 8.890 ( -2.087 -3.443 0.000) 4.027 9.008 ( -11.256 -1.211 0.000) 11.321 9.712 ( 1.246 -5.761 0.000) 5.894 9.785 ( -5.602 -3.405 0.000) 6.555 11.743 ( 1.395 -0.906 0.000) 1.664 11.784 ( -2.426 -0.964 0.000) 2.611 12.171 ( 5.376 3.225 0.000) 6.269 12.273 ( -4.418 3.095 0.000) 5.394 12.661 ( 8.327 0.091 0.000) 8.327 12.858 ( -10.468 6.616 0.000) 12.384 13.371 ( 13.208 -0.586 0.000) 13.221 13.612 ( -10.212 -2.490 0.000) 10.512 ======================= Grid point 22 (13/240) ======================= q-point: ( 0.00 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.821 ( 0.000 43.587 0.000) 43.587 2.352 ( 0.000 53.491 0.000) 53.491 3.816 ( 0.000 84.522 0.000) 84.522 5.732 ( 0.000 -24.040 0.000) 24.040 6.925 ( 0.000 -31.518 0.000) 31.518 9.162 ( 0.000 -6.607 0.000) 6.607 9.882 ( 0.000 2.551 0.000) 2.551 10.215 ( 0.000 5.984 0.000) 5.984 10.331 ( 0.000 8.401 0.000) 8.401 10.668 ( 0.000 18.533 0.000) 18.533 10.873 ( 0.000 -14.585 0.000) 14.585 11.656 ( 0.000 -2.274 0.000) 2.274 11.696 ( 0.000 -0.919 0.000) 0.919 11.973 ( 0.000 -0.735 0.000) 0.735 12.068 ( 0.000 6.023 0.000) 6.023 12.447 ( 0.000 -8.453 0.000) 8.453 14.326 ( 0.000 -5.809 0.000) 5.809 14.411 ( 0.000 -3.104 0.000) 3.104 ======================= Grid point 23 (14/240) ======================= q-point: ( 0.09 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.139 ( 27.810 36.129 0.000) 45.593 2.644 ( 26.144 46.024 0.000) 52.931 4.062 ( 22.751 76.931 0.000) 80.224 5.738 ( 0.521 -22.456 0.000) 22.462 6.976 ( 4.852 -30.770 0.000) 31.150 9.054 ( -11.661 -3.956 0.000) 12.313 9.803 ( -6.851 0.587 0.000) 6.876 10.079 ( -9.234 4.333 0.000) 10.200 10.169 ( -24.666 5.413 0.000) 25.253 10.378 ( 0.650 6.965 0.000) 6.995 11.338 ( 21.225 -6.744 0.000) 22.271 11.726 ( 3.000 -0.079 0.000) 3.001 11.750 ( 7.951 -3.449 0.000) 8.667 11.966 ( 0.924 4.271 0.000) 4.370 12.114 ( 4.353 3.521 0.000) 5.599 12.450 ( 0.252 -7.039 0.000) 7.044 14.147 ( -12.941 1.144 0.000) 12.992 14.360 ( -6.303 -2.630 0.000) 6.830 ======================= Grid point 24 (15/240) ======================= q-point: ( 0.18 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.853 ( 38.281 24.840 0.000) 45.634 3.338 ( 38.194 34.810 0.000) 51.677 4.706 ( 37.540 58.613 0.000) 69.604 5.748 ( 0.249 -18.203 0.000) 18.205 7.124 ( 9.195 -28.183 0.000) 29.645 8.644 ( -26.681 4.591 0.000) 27.073 9.619 ( -11.117 -4.219 0.000) 11.890 9.763 ( -14.549 -0.520 0.000) 14.559 9.881 ( -9.244 0.630 0.000) 9.265 10.315 ( -6.651 3.030 0.000) 7.309 11.627 ( 7.804 -8.155 0.000) 11.287 11.819 ( -1.586 -3.614 0.000) 3.947 11.825 ( 6.360 2.154 0.000) 6.714 12.129 ( 9.937 4.345 0.000) 10.846 12.293 ( 15.749 3.860 0.000) 16.215 12.452 ( -0.125 -3.804 0.000) 3.806 13.888 ( -11.211 8.212 0.000) 13.897 14.159 ( -12.275 -3.595 0.000) 12.791 ======================= Grid point 25 (16/240) ======================= q-point: ( 0.27 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.662 ( 38.286 16.391 0.000) 41.648 4.169 ( 40.539 27.700 0.000) 49.099 5.563 ( 43.282 37.641 0.000) 57.360 5.736 ( -1.828 -12.451 0.000) 12.584 7.349 ( 11.946 -23.678 0.000) 26.521 8.014 ( -32.337 10.543 0.000) 34.012 9.330 ( -15.892 -5.606 0.000) 16.852 9.511 ( -11.542 -5.226 0.000) 12.670 9.707 ( -7.248 -3.059 0.000) 7.867 10.121 ( -11.177 -1.407 0.000) 11.265 11.724 ( 2.074 -2.718 0.000) 3.419 11.780 ( -1.154 -3.176 0.000) 3.379 11.976 ( 7.728 4.168 0.000) 8.780 12.288 ( 7.047 0.043 0.000) 7.047 12.441 ( -0.991 -0.396 0.000) 1.067 12.696 ( 19.798 3.115 0.000) 20.042 13.656 ( -12.545 11.848 0.000) 17.256 13.893 ( -11.646 -6.952 0.000) 13.563 ======================= Grid point 26 (17/240) ======================= q-point: ( 0.36 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.412 ( 33.004 10.075 0.000) 34.507 5.002 ( 39.186 22.819 0.000) 45.346 5.651 ( -6.840 -6.369 0.000) 9.346 6.450 ( 40.080 20.747 0.000) 45.132 7.302 ( -31.515 5.127 0.000) 31.929 7.622 ( 9.169 -9.268 0.000) 13.037 8.989 ( -15.737 -7.112 0.000) 17.269 9.241 ( -14.530 -6.190 0.000) 15.793 9.592 ( -3.480 -5.701 0.000) 6.679 9.880 ( -11.303 -4.678 0.000) 12.233 11.737 ( 0.250 2.016 0.000) 2.031 11.776 ( 0.052 -3.065 0.000) 3.065 12.132 ( 6.969 5.038 0.000) 8.599 12.409 ( -2.113 2.273 0.000) 3.103 12.450 ( 8.891 -0.710 0.000) 8.920 13.072 ( 15.967 1.062 0.000) 16.003 13.335 ( -17.399 7.985 0.000) 19.143 13.706 ( -7.112 -4.721 0.000) 8.536 ======================= Grid point 27 (18/240) ======================= q-point: ( 0.45 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.016 ( 24.592 4.687 0.000) 25.035 5.428 ( -15.009 -0.635 0.000) 15.022 5.797 ( 37.063 18.763 0.000) 41.542 6.543 ( -33.784 16.597 0.000) 37.640 7.263 ( 29.627 2.524 0.000) 29.734 7.687 ( -7.741 -4.470 0.000) 8.939 8.773 ( -1.649 -7.997 0.000) 8.165 8.931 ( -13.773 -6.629 0.000) 15.285 9.574 ( 1.997 -6.866 0.000) 7.151 9.677 ( -7.695 -6.504 0.000) 10.075 11.751 ( 0.911 1.721 0.000) 1.947 11.769 ( -0.723 -0.067 0.000) 0.726 12.260 ( 5.273 4.918 0.000) 7.211 12.351 ( -3.534 4.008 0.000) 5.344 12.672 ( 12.556 0.540 0.000) 12.568 12.975 ( -16.363 3.507 0.000) 16.735 13.357 ( 11.468 -0.588 0.000) 11.483 13.556 ( -7.947 -2.285 0.000) 8.269 ======================= Grid point 33 (19/240) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.724 ( 0.000 42.831 0.000) 42.831 3.421 ( 0.000 48.797 0.000) 48.797 5.144 ( 0.000 -31.896 0.000) 31.896 5.354 ( 0.000 50.592 0.000) 50.592 6.349 ( 0.000 -11.554 0.000) 11.554 8.874 ( 0.000 -22.443 0.000) 22.443 9.936 ( 0.000 3.171 0.000) 3.171 10.352 ( 0.000 6.809 0.000) 6.809 10.488 ( 0.000 5.738 0.000) 5.738 10.532 ( 0.000 -16.732 0.000) 16.732 11.033 ( 0.000 15.884 0.000) 15.884 11.623 ( 0.000 -2.179 0.000) 2.179 11.705 ( 0.000 2.298 0.000) 2.298 11.984 ( 0.000 2.838 0.000) 2.838 12.183 ( 0.000 4.110 0.000) 4.110 12.242 ( 0.000 -10.898 0.000) 10.898 14.213 ( 0.000 -4.313 0.000) 4.313 14.329 ( 0.000 -4.697 0.000) 4.697 ======================= Grid point 34 (20/240) ======================= q-point: ( 0.09 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.926 ( 18.436 38.703 0.000) 42.870 3.599 ( 16.688 44.830 0.000) 47.835 5.186 ( 3.849 -30.085 0.000) 30.331 5.468 ( 10.539 43.850 0.000) 45.099 6.434 ( 8.199 -8.011 0.000) 11.463 8.825 ( -5.157 -19.619 0.000) 20.286 9.822 ( -10.510 1.890 0.000) 10.678 10.181 ( -23.532 -4.466 0.000) 23.952 10.199 ( -11.363 6.853 0.000) 13.269 10.479 ( -3.594 2.183 0.000) 4.205 11.271 ( 13.508 1.371 0.000) 13.578 11.669 ( 3.210 -4.884 0.000) 5.844 11.758 ( 5.147 3.646 0.000) 6.307 12.079 ( 9.676 6.048 0.000) 11.411 12.208 ( 2.412 4.646 0.000) 5.235 12.277 ( 3.083 -9.298 0.000) 9.796 14.117 ( -7.661 -2.085 0.000) 7.940 14.283 ( -5.248 -4.657 0.000) 7.016 ======================= Grid point 35 (21/240) ======================= q-point: ( 0.18 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.432 ( 28.583 30.000 0.000) 41.437 4.084 ( 28.824 36.212 0.000) 46.283 5.293 ( 6.025 -25.114 0.000) 25.827 5.771 ( 17.997 27.230 0.000) 32.640 6.684 ( 15.381 0.302 0.000) 15.384 8.627 ( -14.560 -8.733 0.000) 16.978 9.523 ( -16.966 -3.191 0.000) 17.264 9.726 ( -19.230 -3.324 0.000) 19.515 9.941 ( -12.713 4.831 0.000) 13.600 10.317 ( -11.297 -2.710 0.000) 11.618 11.496 ( 8.438 -3.655 0.000) 9.196 11.716 ( 1.241 -5.876 0.000) 6.006 11.906 ( 8.456 5.624 0.000) 10.156 12.268 ( 4.230 7.072 0.000) 8.241 12.351 ( 3.545 -5.917 0.000) 6.897 12.382 ( 16.784 4.200 0.000) 17.302 13.942 ( -8.407 -0.467 0.000) 8.420 14.099 ( -12.153 -2.751 0.000) 12.460 ======================= Grid point 36 (22/240) ======================= q-point: ( 0.27 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.059 ( 30.391 21.137 0.000) 37.019 4.753 ( 34.366 28.158 0.000) 44.428 5.415 ( 5.150 -18.070 0.000) 18.790 6.202 ( 23.121 9.289 0.000) 24.917 7.045 ( 18.137 7.196 0.000) 19.512 8.221 ( -23.180 7.099 0.000) 24.243 9.167 ( -17.256 -9.258 0.000) 19.583 9.360 ( -16.351 -8.573 0.000) 18.462 9.692 ( -10.760 1.616 0.000) 10.881 10.043 ( -14.268 -5.744 0.000) 15.381 11.641 ( 5.621 -3.293 0.000) 6.515 11.739 ( 1.425 -2.594 0.000) 2.960 12.087 ( 8.488 6.229 0.000) 10.528 12.360 ( 4.857 6.272 0.000) 7.933 12.413 ( 2.258 -2.441 0.000) 3.325 12.740 ( 16.472 0.155 0.000) 16.472 13.768 ( -11.344 -3.896 0.000) 11.994 13.807 ( -12.239 2.981 0.000) 12.597 ======================= Grid point 37 (23/240) ======================= q-point: ( 0.36 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.658 ( 26.289 13.179 0.000) 29.408 5.478 ( 34.585 22.346 0.000) 41.176 5.480 ( 0.306 -10.093 0.000) 10.098 6.710 ( 23.922 -6.016 0.000) 24.667 7.321 ( 1.359 14.162 0.000) 14.227 7.791 ( -10.825 16.211 0.000) 19.493 8.793 ( -17.863 -11.637 0.000) 21.319 9.036 ( -15.055 -12.892 0.000) 19.821 9.510 ( -6.213 -1.822 0.000) 6.474 9.754 ( -12.773 -6.890 0.000) 14.513 11.730 ( 3.143 -1.069 0.000) 3.319 11.781 ( 2.201 1.195 0.000) 2.504 12.247 ( 6.670 5.684 0.000) 8.763 12.441 ( 0.326 0.490 0.000) 0.589 12.483 ( 7.328 4.101 0.000) 8.397 13.035 ( 10.381 -5.855 0.000) 11.919 13.433 ( -15.365 3.535 0.000) 15.766 13.656 ( -6.085 -0.721 0.000) 6.128 ======================= Grid point 38 (24/240) ======================= q-point: ( 0.45 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.126 ( 18.167 5.671 0.000) 19.031 5.402 ( -8.247 -2.032 0.000) 8.493 6.177 ( 32.212 16.691 0.000) 36.280 6.789 ( -23.579 3.067 0.000) 23.778 7.387 ( 20.026 12.684 0.000) 23.705 7.740 ( -7.537 9.767 0.000) 12.337 8.548 ( -0.972 -13.617 0.000) 13.651 8.728 ( -13.926 -12.708 0.000) 18.853 9.448 ( 0.530 -4.726 0.000) 4.755 9.535 ( -7.684 -6.506 0.000) 10.068 11.783 ( 2.017 1.687 0.000) 2.629 11.807 ( 0.010 2.759 0.000) 2.759 12.361 ( 4.261 4.473 0.000) 6.177 12.425 ( -1.869 2.764 0.000) 3.336 12.683 ( 12.046 0.895 0.000) 12.079 12.970 ( -14.199 -3.995 0.000) 14.750 13.368 ( 7.303 2.068 0.000) 7.591 13.524 ( -6.889 -1.134 0.000) 6.981 ======================= Grid point 44 (25/240) ======================= q-point: ( 0.00 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.599 ( 0.000 40.891 0.000) 40.891 4.383 ( 0.000 43.402 0.000) 43.402 4.418 ( 0.000 -37.359 0.000) 37.359 5.217 ( 0.000 -35.323 0.000) 35.323 7.128 ( 0.000 57.119 0.000) 57.119 8.193 ( 0.000 -42.792 0.000) 42.792 10.033 ( 0.000 6.594 0.000) 6.594 10.225 ( 0.000 -12.062 0.000) 12.062 10.481 ( 0.000 5.176 0.000) 5.176 10.545 ( 0.000 -0.407 0.000) 0.407 11.322 ( 0.000 11.792 0.000) 11.792 11.524 ( 0.000 -7.433 0.000) 7.433 11.808 ( 0.000 7.658 0.000) 7.658 12.008 ( 0.000 -10.966 0.000) 10.966 12.096 ( 0.000 6.731 0.000) 6.731 12.204 ( 0.000 -2.506 0.000) 2.506 14.171 ( 0.000 0.584 0.000) 0.584 14.229 ( 0.000 -4.397 0.000) 4.397 ======================= Grid point 45 (26/240) ======================= q-point: ( 0.09 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.731 ( 12.237 38.137 0.000) 40.052 4.497 ( 10.929 41.071 0.000) 42.501 4.500 ( 7.641 -35.245 0.000) 36.064 5.293 ( 7.361 -33.958 0.000) 34.746 7.202 ( 6.751 54.014 0.000) 54.434 8.203 ( 0.798 -39.866 0.000) 39.874 9.895 ( -12.750 5.188 0.000) 13.765 10.035 ( -16.377 -7.850 0.000) 18.161 10.347 ( -11.176 6.821 0.000) 13.093 10.462 ( -8.449 -3.641 0.000) 9.200 11.378 ( 4.604 7.548 0.000) 8.841 11.541 ( 1.570 -7.353 0.000) 7.518 11.882 ( 6.548 7.986 0.000) 10.327 12.074 ( 5.607 -9.896 0.000) 11.374 12.200 ( 9.198 5.037 0.000) 10.486 12.261 ( 5.080 -0.235 0.000) 5.085 14.107 ( -5.719 1.580 0.000) 5.933 14.179 ( -4.932 -4.820 0.000) 6.896 ======================= Grid point 46 (27/240) ======================= q-point: ( 0.18 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.077 ( 20.017 31.338 0.000) 37.185 4.718 ( 12.601 -29.595 0.000) 32.166 4.831 ( 20.767 35.100 0.000) 40.783 5.525 ( 14.858 -30.188 0.000) 33.646 7.389 ( 10.675 45.465 0.000) 46.702 8.212 ( -0.426 -30.999 0.000) 31.002 9.529 ( -21.490 3.401 0.000) 21.758 9.630 ( -21.160 -5.391 0.000) 21.836 10.069 ( -14.581 7.068 0.000) 16.204 10.216 ( -14.216 -6.501 0.000) 15.632 11.490 ( 5.863 2.840 0.000) 6.515 11.589 ( 3.054 -5.954 0.000) 6.691 12.048 ( 8.670 7.646 0.000) 11.560 12.209 ( 6.775 -7.482 0.000) 10.094 12.388 ( 6.677 4.280 0.000) 7.931 12.435 ( 12.126 0.172 0.000) 12.127 13.952 ( -8.730 2.149 0.000) 8.991 14.025 ( -9.563 -4.147 0.000) 10.423 ======================= Grid point 47 (28/240) ======================= q-point: ( 0.27 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.524 ( 21.808 22.946 0.000) 31.656 4.995 ( 13.249 -21.830 0.000) 25.536 5.340 ( 27.312 27.948 0.000) 39.077 5.904 ( 21.104 -25.244 0.000) 32.903 7.621 ( 10.872 33.562 0.000) 35.279 8.168 ( -4.050 -15.358 0.000) 15.883 9.050 ( -23.506 0.861 0.000) 23.522 9.174 ( -22.313 -8.710 0.000) 23.952 9.768 ( -13.727 5.445 0.000) 14.767 9.903 ( -15.089 -7.081 0.000) 16.668 11.616 ( 6.088 0.973 0.000) 6.165 11.669 ( 4.640 -3.563 0.000) 5.850 12.221 ( 7.575 6.283 0.000) 9.842 12.338 ( 5.309 -4.717 0.000) 7.102 12.519 ( 5.682 8.267 0.000) 10.031 12.677 ( 10.460 -6.032 0.000) 12.075 13.751 ( -10.647 1.915 0.000) 10.818 13.807 ( -10.301 -2.281 0.000) 10.551 ======================= Grid point 48 (29/240) ======================= q-point: ( 0.36 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.947 ( 18.019 14.234 0.000) 22.963 5.236 ( 9.013 -13.065 0.000) 15.872 5.932 ( 28.601 21.348 0.000) 35.690 6.370 ( 22.163 -20.388 0.000) 30.114 7.795 ( 3.298 23.676 0.000) 23.905 8.068 ( -2.623 4.020 0.000) 4.800 8.565 ( -23.275 -4.971 0.000) 23.800 8.733 ( -18.745 -14.957 0.000) 23.981 9.520 ( -9.543 2.694 0.000) 9.916 9.614 ( -12.046 -6.017 0.000) 13.465 11.735 ( 5.239 1.424 0.000) 5.429 11.773 ( 4.855 -1.635 0.000) 5.123 12.355 ( 5.191 4.442 0.000) 6.832 12.424 ( 2.920 -2.075 0.000) 3.582 12.625 ( 4.687 9.222 0.000) 10.345 12.844 ( 4.774 -11.014 0.000) 12.004 13.530 ( -9.088 5.229 0.000) 10.485 13.622 ( -7.501 -3.123 0.000) 8.125 ======================= Grid point 49 (30/240) ======================= q-point: ( 0.45 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.243 ( 9.779 5.327 0.000) 11.136 5.340 ( 0.472 -3.870 0.000) 3.899 6.478 ( 21.812 12.305 0.000) 25.044 6.699 ( 4.337 -8.755 0.000) 9.771 7.773 ( 2.486 21.219 0.000) 21.364 8.034 ( -16.101 15.763 0.000) 22.533 8.212 ( 3.683 -17.386 0.000) 17.771 8.414 ( -12.388 -16.965 0.000) 21.007 9.391 ( -2.471 -0.596 0.000) 2.542 9.425 ( -5.663 -3.728 0.000) 6.780 11.825 ( 3.004 1.904 0.000) 3.557 11.844 ( 1.415 0.434 0.000) 1.480 12.435 ( 2.461 2.432 0.000) 3.460 12.458 ( 0.272 0.292 0.000) 0.399 12.730 ( 5.712 3.999 0.000) 6.973 12.847 ( -4.182 -6.660 0.000) 7.864 13.431 ( -0.079 3.368 0.000) 3.369 13.492 ( -4.986 -2.240 0.000) 5.466 ======================= Grid point 99 (31/240) ======================= q-point: ( 0.00 0.00 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.909 ( 0.000 0.000 45.564) 45.564 1.141 ( 0.000 0.000 57.161) 57.161 1.628 ( 0.000 0.000 80.852) 80.852 6.482 ( 0.000 0.000 20.842) 20.842 7.834 ( 0.000 0.000 3.753) 3.753 9.209 ( 0.000 0.000 -0.208) 0.208 9.744 ( 0.000 0.000 2.667) 2.667 9.746 ( 0.000 0.000 -12.391) 12.391 10.100 ( 0.000 0.000 -0.656) 0.656 10.304 ( 0.000 0.000 13.366) 13.366 11.107 ( 0.000 0.000 -6.981) 6.981 11.695 ( 0.000 0.000 -3.788) 3.788 11.834 ( 0.000 0.000 4.012) 4.012 11.912 ( 0.000 0.000 -1.021) 1.021 11.968 ( 0.000 0.000 -0.962) 0.962 12.441 ( 0.000 0.000 -1.872) 1.872 13.889 ( 0.000 0.000 -1.901) 1.901 14.428 ( 0.000 0.000 -4.269) 4.269 ======================= Grid point 100 (32/240) ======================= q-point: ( 0.09 0.00 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 415 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.307 ( 32.524 0.000 31.214) 45.080 1.470 ( 43.215 0.000 27.841) 51.406 2.477 ( 57.421 0.000 61.334) 84.018 6.446 ( -3.328 0.000 20.681) 20.947 7.883 ( 4.538 0.000 4.025) 6.065 9.044 ( -22.941 0.000 -0.624) 22.950 9.697 ( -0.192 0.000 -3.163) 3.169 9.734 ( -1.592 0.000 -10.422) 10.543 10.104 ( 0.081 0.000 0.304) 0.315 10.225 ( -6.859 0.000 10.212) 12.302 11.461 ( 20.682 0.000 -11.021) 23.435 11.726 ( 2.540 0.000 -2.569) 3.613 11.849 ( 1.398 0.000 -4.365) 4.583 11.967 ( 0.007 0.000 -0.882) 0.882 12.216 ( 17.912 0.000 -10.539) 20.783 12.461 ( 1.845 0.000 -1.954) 2.687 13.559 ( -19.413 0.000 13.653) 23.734 14.372 ( -5.215 0.000 -4.352) 6.793 ======================= Grid point 101 (33/240) ======================= q-point: ( 0.18 0.00 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 415 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.242 ( 50.765 0.000 5.146) 51.025 2.458 ( 49.414 0.000 15.946) 51.923 3.738 ( 61.784 0.000 45.024) 76.449 6.348 ( -6.021 0.000 20.233) 21.109 8.006 ( 6.735 0.000 4.569) 8.138 8.437 ( -32.401 0.000 2.374) 32.488 9.641 ( -5.654 0.000 -2.938) 6.372 9.649 ( -7.380 0.000 -5.493) 9.200 10.067 ( -7.027 0.000 3.836) 8.006 10.091 ( -1.542 0.000 2.186) 2.675 11.710 ( 1.775 0.000 -8.528) 8.711 11.779 ( 1.997 0.000 -2.881) 3.505 11.974 ( 0.910 0.000 0.974) 1.333 12.045 ( 17.821 0.000 -7.242) 19.237 12.466 ( 7.631 0.000 -4.884) 9.060 12.510 ( 2.632 0.000 -1.831) 3.206 13.240 ( -11.634 0.000 10.656) 15.777 14.222 ( -8.773 0.000 -4.530) 9.873 ======================= Grid point 102 (34/240) ======================= q-point: ( 0.27 0.00 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 415 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.295 ( 48.849 0.000 1.810) 48.882 3.484 ( 48.489 0.000 10.351) 49.582 5.003 ( 58.759 0.000 30.264) 66.095 6.193 ( -8.991 0.000 19.321) 21.310 7.743 ( -33.645 0.000 3.261) 33.802 8.140 ( 5.517 0.000 4.767) 7.291 9.417 ( -14.242 0.000 -3.544) 14.676 9.474 ( -9.936 0.000 -0.835) 9.971 9.955 ( -4.076 0.000 2.213) 4.638 10.038 ( -3.505 0.000 3.737) 5.124 11.699 ( -1.391 0.000 -7.377) 7.507 11.790 ( -1.015 0.000 -6.467) 6.546 12.018 ( 3.380 0.000 4.547) 5.665 12.330 ( 5.849 0.000 -7.161) 9.246 12.563 ( 2.370 0.000 -1.175) 2.645 12.657 ( 13.089 0.000 -1.779) 13.209 13.052 ( -6.415 0.000 7.470) 9.847 14.023 ( -9.983 0.000 -4.634) 11.006 ======================= Grid point 103 (35/240) ======================= q-point: ( 0.36 0.00 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 415 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.243 ( 41.645 0.000 5.151) 41.962 4.463 ( 45.278 0.000 7.112) 45.833 5.959 ( -14.011 0.000 17.567) 22.470 6.133 ( 46.190 0.000 17.014) 49.224 7.063 ( -28.892 0.000 3.682) 29.126 8.195 ( -2.137 0.000 3.461) 4.068 9.102 ( -14.236 0.000 -3.058) 14.561 9.248 ( -11.169 0.000 1.012) 11.215 9.885 ( -2.652 0.000 4.874) 5.549 9.953 ( -4.267 0.000 5.048) 6.610 11.673 ( -0.857 0.000 -7.438) 7.487 11.748 ( -2.665 0.000 -7.913) 8.350 12.105 ( 4.694 0.000 5.234) 7.031 12.349 ( -1.881 0.000 0.213) 1.893 12.612 ( 2.426 0.000 -0.463) 2.470 12.832 ( -1.544 0.000 -6.405) 6.589 13.079 ( 11.914 0.000 5.535) 13.137 13.815 ( -9.983 0.000 -4.432) 10.923 ======================= Grid point 104 (36/240) ======================= q-point: ( 0.45 0.00 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 415 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.013 ( 31.956 0.000 9.625) 33.374 5.351 ( 36.513 0.000 4.415) 36.779 5.600 ( -17.609 0.000 15.458) 23.431 6.169 ( -33.619 0.000 5.845) 34.123 7.262 ( 37.890 0.000 5.125) 38.235 7.939 ( -23.830 0.000 1.079) 23.855 8.933 ( -0.524 0.000 0.984) 1.115 9.034 ( -8.639 0.000 2.130) 8.898 9.851 ( -0.341 0.000 6.539) 6.548 9.876 ( -2.699 0.000 6.222) 6.782 11.668 ( 0.489 0.000 -7.746) 7.761 11.695 ( -2.059 0.000 -7.995) 8.256 12.203 ( 4.507 0.000 4.545) 6.401 12.288 ( -3.623 0.000 3.254) 4.870 12.671 ( 3.355 0.000 -0.463) 3.387 12.752 ( -4.308 0.000 -1.745) 4.648 13.357 ( 12.867 0.000 -1.370) 12.939 13.602 ( -10.749 0.000 -3.567) 11.325 ======================= Grid point 110 (37/240) ======================= q-point: ( 0.00 0.11 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.646 ( 0.000 40.456 38.681) 55.972 1.672 ( 0.000 32.184 48.877) 58.521 2.304 ( 0.000 71.643 38.764) 81.458 6.340 ( 0.000 -13.289 20.745) 24.636 7.561 ( 0.000 -23.520 3.817) 23.828 9.217 ( 0.000 0.165 0.098) 0.192 9.734 ( 0.000 2.756 -7.409) 7.905 10.043 ( 0.000 15.323 -2.850) 15.586 10.165 ( 0.000 5.884 -0.627) 5.917 10.408 ( 0.000 8.815 8.509) 12.252 11.044 ( 0.000 -6.053 -6.074) 8.575 11.671 ( 0.000 -2.494 -3.691) 4.454 11.789 ( 0.000 -3.107 4.234) 5.252 11.931 ( 0.000 2.642 -2.324) 3.518 11.967 ( 0.000 -0.456 -1.586) 1.650 12.503 ( 0.000 -0.292 -5.636) 5.643 14.146 ( 0.000 10.215 -15.538) 18.595 14.412 ( 0.000 -1.536 -4.474) 4.730 ======================= Grid point 111 (38/240) ======================= q-point: ( 0.09 0.11 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.679 ( 21.997 31.683 27.698) 47.485 2.146 ( 30.316 42.986 27.369) 59.294 2.907 ( 47.624 45.495 42.968) 78.639 6.317 ( -2.210 -12.193 20.642) 24.076 7.607 ( 4.285 -23.486 4.152) 24.232 9.068 ( -17.358 1.499 0.192) 17.424 9.744 ( -0.629 2.419 -3.350) 4.180 9.836 ( -11.388 8.646 -8.033) 16.400 10.126 ( -5.471 2.853 2.367) 6.608 10.301 ( -4.417 5.925 7.372) 10.439 11.408 ( 22.623 -3.793 -7.978) 24.286 11.714 ( 3.465 -1.571 -2.483) 4.544 11.838 ( 2.660 -2.036 -1.863) 3.833 11.915 ( 0.550 -2.747 -0.246) 2.812 12.069 ( 8.056 -3.005 -1.272) 8.691 12.519 ( 1.268 -0.820 -3.694) 3.991 13.877 ( -18.383 17.361 -3.999) 25.600 14.353 ( -5.644 -1.721 -4.573) 7.465 ======================= Grid point 112 (39/240) ======================= q-point: ( 0.18 0.11 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.428 ( 44.592 18.613 7.429) 48.888 2.898 ( 40.268 33.517 17.566) 55.259 4.018 ( 56.255 27.942 36.559) 72.677 6.249 ( -4.313 -9.416 20.311) 22.800 7.725 ( 6.596 -22.703 4.764) 24.117 8.536 ( -30.572 6.792 2.245) 31.398 9.616 ( -8.824 -0.472 -4.106) 9.744 9.705 ( -6.512 1.911 -3.941) 7.848 9.970 ( -7.526 -3.340 4.122) 9.208 10.228 ( -3.709 6.802 2.362) 8.099 11.692 ( 3.405 -0.938 -6.617) 7.500 11.787 ( 1.272 0.055 -2.863) 3.133 11.898 ( 3.682 -5.792 0.631) 6.892 12.065 ( 15.454 0.583 -6.058) 16.609 12.248 ( 8.461 -7.412 -1.468) 11.344 12.551 ( 2.314 -0.857 1.800) 3.054 13.546 ( -13.051 19.426 0.232) 23.404 14.190 ( -9.585 -2.965 -4.440) 10.971 ======================= Grid point 113 (40/240) ======================= q-point: ( 0.27 0.11 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.395 ( 46.330 10.565 2.880) 47.607 3.772 ( 42.781 23.871 11.941) 50.425 5.185 ( 54.655 17.629 26.226) 63.133 6.132 ( -7.216 -5.976 19.526) 21.657 7.781 ( -17.970 -1.711 3.899) 18.468 7.950 ( -8.654 -10.877 4.159) 14.509 9.385 ( -13.795 -2.376 -2.479) 14.215 9.511 ( -10.956 0.691 -2.969) 11.372 9.852 ( -4.128 -5.270 3.781) 7.688 10.126 ( -6.162 3.849 3.203) 7.940 11.697 ( -1.157 0.665 -5.026) 5.200 11.787 ( -0.886 -0.538 -5.880) 5.971 11.984 ( 4.746 -3.292 3.145) 6.577 12.320 ( 6.276 -1.643 -5.751) 8.669 12.407 ( 5.514 -5.446 -1.621) 7.918 12.694 ( 13.092 1.416 2.380) 13.382 13.312 ( -9.953 17.379 0.640) 20.038 13.976 ( -10.421 -4.353 -4.319) 12.091 ======================= Grid point 114 (41/240) ======================= q-point: ( 0.36 0.11 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.306 ( 40.221 6.246 5.660) 41.095 4.657 ( 41.856 17.076 7.968) 45.902 5.932 ( -12.395 -2.625 17.880) 21.914 6.243 ( 43.999 10.466 15.227) 47.721 7.148 ( -30.136 7.845 3.528) 31.339 8.000 ( 1.328 -16.346 3.605) 16.791 9.074 ( -14.279 -2.699 -2.290) 14.711 9.268 ( -12.232 -0.152 -0.922) 12.268 9.787 ( -1.973 -6.130 5.471) 8.450 9.983 ( -7.139 -0.018 5.063) 8.752 11.676 ( -0.552 0.911 -4.799) 4.916 11.754 ( -2.036 0.430 -6.721) 7.036 12.092 ( 5.460 -1.096 2.750) 6.211 12.353 ( -1.562 0.443 -1.190) 2.013 12.523 ( 6.325 -3.529 1.010) 7.312 12.962 ( 5.485 5.898 -7.572) 11.055 13.154 ( -0.260 7.952 5.413) 9.623 13.769 ( -9.464 -4.203 -4.224) 11.183 ======================= Grid point 115 (42/240) ======================= q-point: ( 0.45 0.11 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.048 ( 30.689 3.318 10.281) 32.535 5.481 ( 26.407 10.832 5.111) 28.996 5.616 ( -7.760 2.440 15.366) 17.386 6.288 ( -33.403 11.020 5.495) 35.600 7.266 ( 34.217 0.487 4.426) 34.505 7.848 ( -18.317 -7.749 0.995) 19.913 8.898 ( -0.527 -3.374 0.918) 3.536 9.022 ( -10.398 -1.904 1.546) 10.684 9.779 ( 1.380 -5.621 6.469) 8.681 9.849 ( -5.221 -3.420 6.288) 8.859 11.680 ( 0.887 1.324 -5.506) 5.732 11.711 ( -1.957 1.285 -6.332) 6.751 12.203 ( 4.979 0.253 2.083) 5.403 12.295 ( -3.756 0.811 1.258) 4.043 12.670 ( 7.843 1.118 0.497) 7.938 12.848 ( -8.960 6.832 -1.797) 11.410 13.350 ( 11.668 -0.674 -1.310) 11.761 13.572 ( -9.745 -2.580 -3.592) 10.701 ======================= Grid point 121 (43/240) ======================= q-point: ( 0.00 0.22 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.337 ( 0.000 34.268 43.973) 55.748 2.591 ( 0.000 47.475 22.848) 52.687 3.967 ( 0.000 80.252 15.807) 81.794 5.948 ( 0.000 -23.790 20.832) 31.622 6.969 ( 0.000 -31.074 4.447) 31.391 9.170 ( 0.000 -6.166 0.875) 6.228 9.791 ( 0.000 2.667 -7.616) 8.070 10.296 ( 0.000 8.925 6.649) 11.129 10.314 ( 0.000 7.242 -1.293) 7.357 10.684 ( 0.000 16.638 1.828) 16.738 10.857 ( 0.000 -11.471 -2.351) 11.709 11.602 ( 0.000 -3.230 -3.728) 4.932 11.747 ( 0.000 -0.796 3.694) 3.779 11.947 ( 0.000 -1.083 -2.589) 2.806 12.012 ( 0.000 4.376 -4.837) 6.523 12.425 ( 0.000 -6.070 -2.211) 6.460 14.211 ( 0.000 -1.738 -9.706) 9.860 14.362 ( 0.000 -3.315 -4.907) 5.921 ======================= Grid point 122 (44/240) ======================= q-point: ( 0.09 0.22 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.431 ( 14.504 37.841 26.162) 48.237 2.951 ( 27.330 37.912 28.346) 54.660 4.227 ( 23.893 71.333 17.304) 77.193 5.953 ( 0.473 -22.204 20.795) 30.425 7.023 ( 5.123 -30.375 4.740) 31.166 9.061 ( -11.460 -3.693 0.690) 12.060 9.766 ( -2.779 0.214 -3.999) 4.874 10.024 ( -20.421 8.316 -3.045) 22.259 10.203 ( -12.963 3.194 1.929) 13.490 10.435 ( -3.811 6.236 5.198) 8.968 11.326 ( 22.264 -3.862 -2.036) 22.688 11.657 ( 4.611 -3.006 -4.132) 6.883 11.793 ( 3.859 -1.248 2.086) 4.561 11.940 ( 1.230 3.959 -2.338) 4.760 12.068 ( 4.808 1.899 -3.961) 6.513 12.443 ( 1.794 -5.485 -1.006) 5.858 14.073 ( -10.742 2.550 -6.567) 12.846 14.304 ( -6.101 -2.987 -5.271) 8.598 ======================= Grid point 123 (45/240) ======================= q-point: ( 0.18 0.22 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.951 ( 33.202 29.622 11.488) 45.954 3.601 ( 33.903 32.345 22.412) 51.941 4.890 ( 37.768 51.884 18.906) 66.902 5.961 ( 0.073 -17.945 20.613) 27.330 7.177 ( 9.380 -27.932 5.231) 29.926 8.664 ( -25.994 4.339 1.910) 26.423 9.593 ( -13.934 -2.538 -2.402) 14.366 9.710 ( -9.215 -0.795 -4.183) 10.151 9.939 ( -11.313 0.271 4.527) 12.189 10.335 ( -6.855 2.811 2.010) 7.677 11.634 ( 7.895 -5.886 0.148) 9.848 11.757 ( 3.311 -2.546 -4.474) 6.121 11.831 ( 1.282 0.632 -0.639) 1.566 12.107 ( 11.857 5.321 -2.919) 13.320 12.210 ( 9.307 1.164 -4.924) 10.593 12.508 ( 5.206 -2.953 2.764) 6.593 13.843 ( -10.605 8.055 -4.047) 13.919 14.113 ( -11.677 -3.854 -4.479) 13.087 ======================= Grid point 124 (46/240) ======================= q-point: ( 0.27 0.22 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.719 ( 38.661 19.669 6.515) 43.863 4.335 ( 36.174 27.809 14.884) 47.994 5.728 ( 41.199 32.689 16.619) 55.155 5.943 ( -2.296 -12.151 20.027) 23.537 7.401 ( 11.620 -23.657 5.117) 26.849 8.043 ( -32.054 10.381 2.866) 33.814 9.305 ( -14.471 -5.785 -2.282) 15.751 9.462 ( -13.681 -4.781 -4.237) 15.099 9.767 ( -5.903 -2.949 5.191) 8.396 10.153 ( -10.214 -1.465 3.152) 10.789 11.726 ( 1.674 -0.348 0.009) 1.710 11.753 ( -1.016 -1.966 -2.808) 3.575 11.938 ( 7.066 1.202 -3.166) 7.835 12.292 ( 6.624 0.704 -1.025) 6.740 12.382 ( 5.073 0.439 -4.102) 6.539 12.724 ( 15.066 1.457 1.350) 15.197 13.621 ( -11.739 11.079 -2.963) 16.411 13.857 ( -11.539 -6.500 -3.489) 13.696 ======================= Grid point 125 (47/240) ======================= q-point: ( 0.36 0.22 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.499 ( 35.063 11.962 8.197) 37.943 5.095 ( 36.496 22.993 9.035) 44.071 5.844 ( -7.671 -5.914 18.716) 21.074 6.554 ( 36.632 18.133 10.554) 42.215 7.336 ( -31.597 5.278 3.353) 32.209 7.656 ( 7.978 -9.758 3.376) 13.049 8.981 ( -15.184 -6.523 -0.912) 16.551 9.187 ( -12.805 -7.524 -4.220) 15.439 9.669 ( -3.309 -4.990 6.838) 9.089 9.931 ( -10.479 -4.718 5.028) 12.543 11.724 ( -0.296 2.916 -1.441) 3.267 11.754 ( -0.000 -0.208 -2.166) 2.176 12.089 ( 7.130 1.538 -3.598) 8.133 12.360 ( -0.087 0.133 -3.503) 3.507 12.508 ( 8.119 1.541 3.286) 8.893 13.039 ( 13.387 2.231 -4.301) 14.236 13.332 ( -14.797 6.513 0.694) 16.182 13.665 ( -7.431 -4.643 -3.836) 9.565 ======================= Grid point 126 (48/240) ======================= q-point: ( 0.45 0.22 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.146 ( 26.521 5.913 12.269) 29.814 5.591 ( -15.552 0.734 15.343) 21.859 5.859 ( 35.089 18.009 6.463) 39.966 6.588 ( -33.716 16.004 4.547) 37.597 7.288 ( 27.063 1.776 2.788) 27.264 7.690 ( -8.669 -4.996 0.313) 10.011 8.785 ( -0.881 -7.731 1.220) 7.876 8.926 ( -11.578 -7.678 -0.160) 13.894 9.647 ( 1.579 -6.445 6.941) 9.602 9.741 ( -7.217 -6.457 6.261) 11.532 11.729 ( 0.646 3.058 -2.141) 3.789 11.745 ( -0.768 2.222 -2.337) 3.315 12.225 ( 5.745 1.916 -3.073) 6.791 12.321 ( -3.361 1.445 -2.724) 4.561 12.711 ( 11.422 2.413 2.768) 11.997 12.982 ( -14.232 5.299 -0.559) 15.196 13.325 ( 10.179 -1.852 -2.170) 10.571 13.512 ( -7.807 -2.599 -3.920) 9.115 ======================= Grid point 132 (49/240) ======================= q-point: ( 0.00 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.094 ( 0.000 37.655 33.767) 50.577 3.569 ( 0.000 45.590 14.586) 47.867 5.371 ( 0.000 -30.964 21.828) 37.885 5.444 ( 0.000 48.213 9.308) 49.103 6.408 ( 0.000 -10.313 5.963) 11.913 8.894 ( 0.000 -21.738 2.082) 21.838 9.855 ( 0.000 3.771 -6.709) 7.697 10.367 ( 0.000 -5.939 -6.139) 8.541 10.455 ( 0.000 6.836 8.867) 11.196 10.657 ( 0.000 -3.629 6.199) 7.183 11.028 ( 0.000 15.336 -0.520) 15.345 11.559 ( 0.000 -1.209 -4.984) 5.129 11.735 ( 0.000 -0.794 1.609) 1.794 11.965 ( 0.000 4.043 -1.541) 4.327 12.057 ( 0.000 -2.117 -8.532) 8.791 12.302 ( 0.000 -4.225 2.172) 4.751 14.146 ( 0.000 -3.182 -6.257) 7.020 14.276 ( 0.000 -4.803 -5.238) 7.106 ======================= Grid point 133 (50/240) ======================= q-point: ( 0.09 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.218 ( 12.390 37.518 26.340) 47.486 3.773 ( 18.316 40.267 17.574) 47.600 5.410 ( 3.649 -28.687 21.476) 36.020 5.562 ( 10.763 40.828 9.709) 43.325 6.494 ( 8.243 -7.055 6.029) 12.412 8.841 ( -5.455 -18.961 1.665) 19.800 9.780 ( -7.224 1.744 -3.920) 8.402 10.123 ( -22.744 -2.187 -3.716) 23.149 10.261 ( -11.921 5.407 4.248) 13.761 10.532 ( -7.345 2.394 4.675) 9.029 11.287 ( 14.296 1.222 1.093) 14.390 11.605 ( 3.777 -2.703 -5.355) 7.089 11.782 ( 4.216 0.859 1.417) 4.530 12.044 ( 7.550 4.565 -3.679) 9.559 12.118 ( 5.571 1.838 -5.580) 8.097 12.327 ( 2.622 -4.373 2.068) 5.502 14.065 ( -6.741 -1.571 -4.997) 8.537 14.226 ( -5.312 -4.530 -5.549) 8.918 ======================= Grid point 134 (51/240) ======================= q-point: ( 0.18 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.608 ( 24.283 32.575 16.276) 43.769 4.269 ( 27.975 32.204 18.109) 46.343 5.512 ( 5.727 -24.557 21.099) 32.879 5.868 ( 18.060 24.710 9.973) 32.190 6.743 ( 15.200 0.591 5.920) 16.323 8.642 ( -14.280 -8.768 1.491) 16.824 9.521 ( -18.065 -2.739 -0.267) 18.273 9.685 ( -16.786 -2.109 -3.660) 17.310 9.982 ( -13.605 3.938 3.768) 14.656 10.334 ( -11.468 -2.726 1.776) 11.920 11.515 ( 8.159 -4.044 1.544) 9.236 11.677 ( 2.626 -4.896 -4.008) 6.850 11.899 ( 6.654 5.312 -0.513) 8.530 12.229 ( 8.499 -0.305 -6.162) 10.502 12.262 ( 6.320 7.586 -2.209) 10.118 12.448 ( 10.650 -2.110 2.184) 11.074 13.906 ( -7.904 -0.151 -3.529) 8.657 14.047 ( -11.670 -2.791 -5.029) 13.010 ======================= Grid point 135 (52/240) ======================= q-point: ( 0.27 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.182 ( 29.575 24.049 11.625) 39.852 4.897 ( 31.608 26.194 14.076) 43.397 5.627 ( 4.713 -17.905 20.417) 27.562 6.293 ( 22.297 7.215 9.229) 25.187 7.096 ( 17.467 6.886 5.070) 19.448 8.245 ( -22.769 6.729 2.354) 23.859 9.143 ( -17.047 -8.786 -2.231) 19.307 9.333 ( -17.920 -7.385 -2.469) 19.539 9.741 ( -9.271 0.815 4.625) 10.393 10.071 ( -13.275 -5.871 2.938) 14.809 11.652 ( 5.106 -3.504 0.783) 6.242 11.725 ( 2.585 -2.542 -1.485) 3.918 12.039 ( 6.424 6.970 -4.140) 10.343 12.341 ( 2.095 1.511 -3.841) 4.628 12.397 ( 7.899 2.737 0.170) 8.361 12.738 ( 15.073 -0.816 -0.765) 15.115 13.740 ( -11.356 -3.746 -2.719) 12.263 13.765 ( -11.521 2.969 -3.896) 12.519 ======================= Grid point 136 (53/240) ======================= q-point: ( 0.36 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.788 ( 27.377 15.263 12.122) 33.607 5.561 ( 30.886 20.303 8.743) 37.981 5.683 ( 0.924 -8.621 19.447) 21.293 6.768 ( 21.591 -7.271 5.901) 23.535 7.354 ( 0.960 13.576 3.293) 14.003 7.816 ( -11.698 15.854 2.503) 19.861 8.790 ( -16.662 -11.756 -0.251) 20.393 8.980 ( -15.015 -11.831 -4.692) 19.684 9.588 ( -5.376 -2.398 7.010) 9.154 9.804 ( -11.845 -6.922 4.914) 14.573 11.729 ( 2.817 -0.457 -0.475) 2.893 11.789 ( 2.752 1.150 0.912) 3.119 12.164 ( 5.594 5.266 -7.129) 10.481 12.364 ( 0.134 0.165 -4.843) 4.847 12.566 ( 8.490 3.918 4.227) 10.261 13.029 ( 12.152 -4.421 -1.504) 13.018 13.405 ( -16.355 2.521 -2.178) 16.691 13.616 ( -6.515 -0.735 -3.673) 7.515 ======================= Grid point 137 (54/240) ======================= q-point: ( 0.45 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.284 ( 19.546 6.988 15.028) 25.626 5.584 ( -9.169 -1.328 17.633) 19.919 6.226 ( 30.821 15.944 5.000) 35.059 6.817 ( -22.907 2.103 2.811) 23.175 7.405 ( 17.548 12.761 1.906) 21.781 7.730 ( -8.199 9.245 -0.864) 12.387 8.565 ( -1.245 -13.537 1.646) 13.694 8.705 ( -11.421 -13.180 -1.764) 17.529 9.529 ( 0.063 -4.563 7.517) 8.793 9.602 ( -6.954 -6.296 6.490) 11.407 11.783 ( 2.316 2.554 -0.203) 3.454 11.815 ( -0.349 3.497 0.723) 3.588 12.272 ( 4.599 2.262 -7.692) 9.243 12.344 ( -2.167 0.587 -6.285) 6.674 12.766 ( 11.108 2.943 5.604) 12.784 13.032 ( -13.656 -1.415 5.002) 14.612 13.299 ( 8.501 0.698 -6.443) 10.689 13.472 ( -7.512 -1.636 -4.723) 9.023 ======================= Grid point 143 (55/240) ======================= q-point: ( 0.00 0.44 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.885 ( 0.000 37.706 26.718) 46.212 4.449 ( 0.000 29.980 8.891) 31.271 4.702 ( 0.000 -24.138 24.975) 34.733 5.298 ( 0.000 -34.054 8.336) 35.059 7.187 ( 0.000 56.091 5.985) 56.409 8.231 ( 0.000 -41.855 3.872) 42.034 9.962 ( 0.000 6.827 -5.928) 9.041 10.149 ( 0.000 -10.996 -5.907) 12.482 10.581 ( 0.000 4.963 8.631) 9.956 10.646 ( 0.000 -0.957 8.086) 8.142 11.307 ( 0.000 11.355 -1.495) 11.453 11.495 ( 0.000 -6.199 -2.939) 6.860 11.764 ( 0.000 5.020 -4.082) 6.470 11.922 ( 0.000 -8.724 -7.352) 11.409 12.103 ( 0.000 7.738 0.616) 7.763 12.234 ( 0.000 -4.171 1.913) 4.589 14.116 ( 0.000 0.758 -5.352) 5.405 14.175 ( 0.000 -4.402 -5.313) 6.900 ======================= Grid point 144 (56/240) ======================= q-point: ( 0.09 0.44 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.991 ( 10.020 36.400 24.173) 44.829 4.568 ( 11.123 24.387 10.043) 28.623 4.781 ( 7.420 -19.676 24.097) 31.982 5.378 ( 7.673 -32.677 8.722) 34.680 7.256 ( 6.371 52.928 5.565) 53.600 8.236 ( 0.381 -38.934 3.401) 39.084 9.852 ( -10.462 5.177 -3.917) 12.312 9.991 ( -14.473 -7.740 -3.842) 16.856 10.406 ( -13.538 6.981 5.347) 16.143 10.520 ( -11.363 -3.395 5.269) 12.978 11.376 ( 5.188 6.386 -0.448) 8.240 11.513 ( 1.817 -6.014 -2.881) 6.911 11.856 ( 7.656 6.080 -2.335) 10.052 12.003 ( 6.878 -6.876 -5.779) 11.313 12.199 ( 8.662 5.237 -0.492) 10.135 12.279 ( 4.025 -2.028 1.166) 4.655 14.058 ( -5.248 1.468 -4.785) 7.252 14.126 ( -4.792 -4.585 -5.208) 8.433 ======================= Grid point 145 (57/240) ======================= q-point: ( 0.18 0.44 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.286 ( 17.667 32.022 19.295) 41.350 4.876 ( 16.617 -2.190 13.446) 21.488 5.014 ( 15.760 5.270 19.926) 25.946 5.615 ( 14.919 -29.016 9.228) 33.907 7.434 ( 10.101 44.282 4.531) 45.645 8.235 ( -0.890 -30.217 2.385) 30.324 9.525 ( -20.853 2.902 -0.548) 21.061 9.611 ( -20.153 -4.567 -1.830) 20.745 10.097 ( -15.170 6.651 2.837) 16.805 10.237 ( -14.751 -6.186 2.129) 16.136 11.492 ( 5.866 1.813 -0.057) 6.140 11.569 ( 3.511 -4.965 -2.154) 6.452 12.032 ( 8.348 6.886 -1.472) 10.921 12.166 ( 7.843 -5.417 -3.790) 10.258 12.383 ( 6.288 3.861 -0.932) 7.438 12.428 ( 11.643 -0.714 -0.750) 11.689 13.914 ( -8.234 1.791 -3.722) 9.212 13.978 ( -9.164 -3.730 -4.582) 10.903 ======================= Grid point 146 (58/240) ======================= q-point: ( 0.27 0.44 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.697 ( 20.899 24.724 16.169) 36.187 5.189 ( 13.399 -21.104 18.068) 30.844 5.455 ( 25.095 24.768 12.125) 37.285 5.987 ( 20.253 -24.479 8.440) 32.873 7.651 ( 10.137 32.467 3.143) 34.158 8.185 ( -4.084 -15.319 1.739) 15.949 9.041 ( -24.027 1.405 -0.880) 24.084 9.164 ( -22.638 -8.258 -0.931) 24.115 9.803 ( -12.625 4.932 3.495) 13.997 9.932 ( -14.112 -6.948 2.888) 15.992 11.618 ( 6.069 0.388 -0.047) 6.082 11.660 ( 5.161 -3.122 -1.142) 6.139 12.185 ( 6.148 6.557 -3.162) 9.528 12.300 ( 4.518 -4.171 -3.511) 7.081 12.523 ( 7.258 7.441 -0.022) 10.394 12.669 ( 10.895 -5.772 -1.136) 12.381 13.720 ( -10.576 1.571 -2.970) 11.097 13.768 ( -9.982 -1.977 -3.658) 10.813 ======================= Grid point 147 (59/240) ======================= q-point: ( 0.36 0.44 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.116 ( 18.390 15.807 16.025) 29.066 5.428 ( 8.947 -13.680 18.500) 24.686 6.003 ( 26.447 20.322 7.244) 34.131 6.424 ( 20.325 -19.954 5.467) 29.003 7.811 ( 2.992 23.092 1.529) 23.335 8.085 ( -3.250 3.572 1.696) 5.118 8.555 ( -22.544 -5.382 -0.937) 23.196 8.707 ( -19.623 -13.587 -2.169) 23.966 9.583 ( -8.275 1.977 5.976) 10.397 9.666 ( -10.888 -5.726 5.097) 13.316 11.739 ( 5.449 1.409 0.066) 5.628 11.777 ( 5.540 -1.783 0.230) 5.824 12.279 ( 2.782 5.007 -6.561) 8.709 12.351 ( 0.716 -1.818 -5.785) 6.106 12.681 ( 7.789 7.423 3.534) 11.325 12.867 ( 7.640 -9.616 1.319) 12.352 13.490 ( -10.295 5.009 -3.602) 12.002 13.581 ( -8.170 -3.144 -3.790) 9.539 ======================= Grid point 148 (60/240) ======================= q-point: ( 0.45 0.44 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.424 ( 10.402 6.176 17.501) 21.275 5.531 ( 0.254 -3.866 18.487) 18.888 6.508 ( 20.284 11.434 3.071) 23.486 6.718 ( 3.465 -8.642 1.862) 9.496 7.791 ( 2.032 21.225 1.783) 21.397 8.020 ( -13.897 16.552 -1.300) 21.651 8.224 ( 1.146 -18.509 1.346) 18.593 8.388 ( -11.391 -16.871 -2.085) 20.463 9.470 ( -2.261 -0.835 7.499) 7.877 9.497 ( -4.921 -3.394 6.996) 9.202 11.836 ( 3.478 2.249 0.953) 4.250 11.859 ( 1.662 0.451 1.435) 2.241 12.314 ( 1.224 1.797 -9.833) 10.071 12.343 ( -1.257 -0.758 -8.812) 8.933 12.840 ( 7.208 4.333 7.652) 11.370 12.946 ( -1.242 -5.462 7.910) 9.692 13.356 ( -1.052 3.731 -7.361) 8.319 13.427 ( -6.284 -2.843 -6.025) 9.158 ======================= Grid point 198 (61/240) ======================= q-point: ( 0.00 0.00 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.819 ( 0.000 0.000 45.563) 45.563 2.280 ( 0.000 0.000 56.941) 56.941 3.213 ( 0.000 0.000 77.638) 77.638 7.054 ( 0.000 0.000 35.184) 35.184 7.944 ( 0.000 0.000 7.276) 7.276 9.200 ( 0.000 0.000 -0.894) 0.894 9.518 ( 0.000 0.000 -10.318) 10.318 9.820 ( 0.000 0.000 4.917) 4.917 10.091 ( 0.000 0.000 -0.019) 0.019 10.555 ( 0.000 0.000 11.407) 11.407 10.900 ( 0.000 0.000 -13.689) 13.689 11.594 ( 0.000 0.000 -6.078) 6.078 11.889 ( 0.000 0.000 -1.092) 1.092 11.929 ( 0.000 0.000 -3.040) 3.040 11.938 ( 0.000 0.000 5.923) 5.923 12.385 ( 0.000 0.000 -3.731) 3.731 13.829 ( 0.000 0.000 -4.184) 4.184 14.303 ( 0.000 0.000 -8.100) 8.100 ======================= Grid point 199 (62/240) ======================= q-point: ( 0.09 0.00 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 415 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.147 ( 28.859 0.000 38.093) 47.790 2.191 ( 3.448 0.000 51.519) 51.634 3.789 ( 43.522 0.000 68.027) 80.758 7.013 ( -3.840 0.000 34.704) 34.915 8.002 ( 5.164 0.000 7.754) 9.316 9.041 ( -18.295 0.000 0.069) 18.296 9.535 ( 1.119 0.000 -9.278) 9.345 9.680 ( -6.158 0.000 1.231) 6.280 10.115 ( 1.917 0.000 1.009) 2.166 10.413 ( -12.000 0.000 8.147) 14.504 11.192 ( 20.253 0.000 -15.440) 25.467 11.655 ( 4.120 0.000 -4.432) 6.051 11.814 ( -1.236 0.000 0.181) 1.249 11.936 ( 1.045 0.000 -2.331) 2.555 12.134 ( 11.887 0.000 -0.673) 11.906 12.403 ( 1.756 0.000 -3.809) 4.194 13.682 ( -11.990 0.000 1.085) 12.039 14.246 ( -5.355 0.000 -8.157) 9.758 ======================= Grid point 200 (63/240) ======================= q-point: ( 0.18 0.00 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 415 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.593 ( 33.176 0.000 28.823) 43.948 2.896 ( 40.733 0.000 27.017) 48.879 4.776 ( 48.843 0.000 56.406) 74.614 6.901 ( -6.879 0.000 33.722) 34.416 8.138 ( 7.288 0.000 8.525) 11.215 8.501 ( -30.520 0.000 3.743) 30.749 9.519 ( -4.384 0.000 -7.346) 8.555 9.590 ( -4.487 0.000 -1.630) 4.774 10.149 ( 0.836 0.000 3.583) 3.679 10.149 ( -10.769 0.000 4.162) 11.545 11.502 ( 6.622 0.000 -12.545) 14.186 11.699 ( -0.424 0.000 -5.077) 5.095 11.904 ( 10.912 0.000 -6.052) 12.478 11.992 ( 4.188 0.000 0.545) 4.224 12.364 ( 9.534 0.000 -4.972) 10.752 12.455 ( 3.064 0.000 -3.691) 4.797 13.424 ( -11.187 0.000 7.006) 13.200 14.093 ( -8.879 0.000 -8.214) 12.095 ======================= Grid point 201 (64/240) ======================= q-point: ( 0.27 0.00 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 415 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.440 ( 45.245 0.000 13.418) 47.193 3.780 ( 43.217 0.000 19.003) 47.211 5.766 ( 45.218 0.000 43.929) 63.043 6.721 ( -10.707 0.000 32.132) 33.869 7.834 ( -32.841 0.000 5.513) 33.301 8.275 ( 4.946 0.000 8.474) 9.811 9.310 ( -14.429 0.000 -7.237) 16.142 9.463 ( -7.649 0.000 0.079) 7.649 10.027 ( -1.569 0.000 5.222) 5.453 10.141 ( -1.491 0.000 6.512) 6.681 11.537 ( -0.834 0.000 -8.589) 8.629 11.655 ( -3.213 0.000 -7.114) 7.806 12.089 ( 4.735 0.000 2.356) 5.289 12.161 ( 10.738 0.000 -9.983) 14.662 12.523 ( 3.227 0.000 -3.038) 4.432 12.528 ( 6.355 0.000 -8.983) 11.004 13.254 ( -4.590 0.000 10.540) 11.496 13.895 ( -9.770 0.000 -7.957) 12.600 ======================= Grid point 202 (65/240) ======================= q-point: ( 0.36 0.00 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 415 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.392 ( 44.669 0.000 9.693) 45.709 4.670 ( 41.745 0.000 13.441) 43.855 6.435 ( -17.255 0.000 28.743) 33.525 6.605 ( 30.498 0.000 29.056) 42.123 7.172 ( -26.123 0.000 7.320) 27.129 8.285 ( -6.046 0.000 5.156) 7.946 9.028 ( -9.540 0.000 -3.689) 10.228 9.284 ( -9.178 0.000 2.676) 9.560 10.026 ( 0.496 0.000 9.130) 9.143 10.096 ( -2.495 0.000 9.059) 9.396 11.512 ( -1.126 0.000 -8.263) 8.339 11.582 ( -3.434 0.000 -8.460) 9.131 12.183 ( 4.286 0.000 2.260) 4.845 12.304 ( 3.138 0.000 -5.066) 5.959 12.584 ( 2.639 0.000 -2.734) 3.800 12.628 ( 2.989 0.000 -12.632) 12.980 13.243 ( 3.288 0.000 9.341) 9.903 13.698 ( -8.956 0.000 -6.814) 11.254 ======================= Grid point 203 (66/240) ======================= q-point: ( 0.45 0.00 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 415 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.251 ( 36.545 0.000 13.003) 38.789 5.489 ( 33.504 0.000 9.144) 34.729 6.000 ( -21.694 0.000 23.153) 31.729 6.336 ( -33.853 0.000 10.547) 35.459 7.438 ( 29.377 0.000 13.073) 32.154 7.983 ( -21.736 0.000 3.707) 22.050 8.973 ( 3.146 0.000 3.294) 4.555 9.099 ( -8.056 0.000 4.421) 9.190 10.035 ( 0.411 0.000 11.519) 11.526 10.052 ( -1.480 0.000 11.100) 11.198 11.500 ( 0.155 0.000 -8.640) 8.642 11.523 ( -2.052 0.000 -8.883) 9.117 12.264 ( 3.382 0.000 1.199) 3.588 12.316 ( -1.364 0.000 -0.840) 1.602 12.631 ( 1.785 0.000 -4.358) 4.710 12.654 ( -0.185 0.000 -8.727) 8.729 13.361 ( 7.176 0.000 2.125) 7.484 13.521 ( -8.089 0.000 -3.797) 8.936 ======================= Grid point 209 (67/240) ======================= q-point: ( 0.00 0.11 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.456 ( 0.000 46.286 35.179) 58.137 2.553 ( 0.000 24.438 49.750) 55.428 3.480 ( 0.000 28.646 69.549) 75.217 6.907 ( 0.000 -13.697 34.626) 37.237 7.675 ( 0.000 -22.977 7.654) 24.219 9.219 ( 0.000 1.139 -0.039) 1.140 9.549 ( 0.000 2.916 -9.712) 10.140 10.057 ( 0.000 18.476 3.389) 18.784 10.160 ( 0.000 6.091 0.369) 6.102 10.603 ( 0.000 4.436 9.899) 10.847 10.853 ( 0.000 -4.222 -13.098) 13.761 11.579 ( 0.000 -1.618 -5.388) 5.626 11.887 ( 0.000 0.312 -2.066) 2.089 11.893 ( 0.000 -2.762 4.590) 5.357 11.919 ( 0.000 -2.011 -2.103) 2.910 12.397 ( 0.000 -0.096 -5.126) 5.127 13.922 ( 0.000 6.253 -8.573) 10.611 14.282 ( 0.000 -2.059 -8.491) 8.738 ======================= Grid point 210 (68/240) ======================= q-point: ( 0.09 0.11 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.453 ( 2.690 23.475 45.877) 51.604 2.716 ( 21.370 44.755 30.902) 58.435 4.006 ( 40.501 22.236 62.261) 77.532 6.880 ( -2.523 -12.418 34.354) 36.616 7.730 ( 4.975 -22.944 8.129) 24.845 9.076 ( -14.967 2.120 0.505) 15.125 9.587 ( 1.416 3.749 -9.490) 10.302 9.793 ( -14.444 9.213 1.250) 17.178 10.160 ( -1.116 3.860 1.718) 4.370 10.458 ( -10.618 4.006 7.507) 13.607 11.188 ( 21.603 0.227 -13.721) 25.593 11.649 ( 5.139 -0.993 -4.006) 6.591 11.817 ( -1.823 0.279 -0.546) 1.924 11.909 ( 1.078 -2.213 -0.658) 2.548 12.046 ( 7.918 -5.035 -0.502) 9.397 12.435 ( 3.546 0.502 -4.584) 5.817 13.795 ( -10.497 8.151 -4.372) 13.991 14.223 ( -5.542 -2.189 -8.418) 10.313 ======================= Grid point 211 (69/240) ======================= q-point: ( 0.18 0.11 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.795 ( 29.180 18.983 28.163) 44.777 3.311 ( 33.930 34.631 23.935) 54.069 4.936 ( 46.335 15.842 52.365) 71.694 6.803 ( -4.947 -9.270 33.756) 35.354 7.863 ( 7.123 -22.150 8.873) 24.902 8.597 ( -28.693 6.508 3.601) 29.641 9.513 ( -7.030 0.137 -6.289) 9.434 9.630 ( -5.895 1.723 -2.863) 6.777 10.058 ( -7.794 -2.353 4.558) 9.330 10.292 ( -4.013 6.695 3.988) 8.765 11.520 ( 7.740 2.014 -11.103) 13.683 11.707 ( -0.735 0.706 -4.866) 4.972 11.880 ( 8.862 -3.207 -3.531) 10.065 11.970 ( 5.549 -1.120 -1.783) 5.935 12.213 ( 7.922 -6.311 -1.915) 10.308 12.534 ( 5.667 1.573 -3.413) 6.800 13.560 ( -10.840 10.376 0.889) 15.032 14.064 ( -9.270 -2.737 -8.023) 12.562 ======================= Grid point 212 (70/240) ======================= q-point: ( 0.27 0.11 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.565 ( 42.197 12.418 14.424) 46.290 4.073 ( 38.294 25.227 18.083) 49.293 5.876 ( 42.949 10.737 41.040) 60.367 6.665 ( -8.724 -5.446 32.506) 34.094 7.886 ( -22.957 1.855 6.266) 23.869 8.071 ( -3.476 -14.340 7.868) 16.722 9.302 ( -14.221 -0.900 -6.190) 15.535 9.453 ( -9.014 -2.523 -2.127) 9.599 9.951 ( -2.218 -3.657 6.093) 7.444 10.223 ( -3.735 3.873 6.559) 8.484 11.575 ( -0.046 4.011 -7.342) 8.366 11.664 ( -2.702 0.789 -6.169) 6.781 12.023 ( 5.021 -6.215 0.469) 8.004 12.163 ( 9.567 0.275 -9.384) 13.404 12.372 ( 7.287 -4.211 -2.242) 8.710 12.661 ( 6.197 3.723 -5.522) 9.096 13.372 ( -6.842 9.531 4.907) 12.717 13.857 ( -10.043 -3.449 -7.302) 12.887 ======================= Grid point 213 (71/240) ======================= q-point: ( 0.36 0.11 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.468 ( 42.936 7.720 10.485) 44.867 4.877 ( 38.304 18.161 13.620) 44.526 6.418 ( -15.418 -1.729 29.368) 33.215 6.677 ( 30.398 6.764 27.412) 41.488 7.252 ( -28.446 7.385 6.806) 30.167 8.097 ( -2.277 -16.028 5.786) 17.192 9.008 ( -10.818 -1.867 -3.916) 11.655 9.268 ( -9.145 -3.208 1.194) 9.765 9.934 ( 0.129 -5.348 8.906) 10.389 10.129 ( -5.077 0.012 9.434) 10.713 11.562 ( -0.785 4.903 -6.640) 8.291 11.608 ( -2.465 2.257 -7.310) 8.038 12.125 ( 4.887 -5.029 0.287) 7.018 12.290 ( 2.647 -1.103 -5.461) 6.168 12.517 ( 6.565 -1.071 -2.483) 7.100 12.762 ( 2.378 6.794 -11.523) 13.587 13.293 ( -0.204 4.295 7.574) 8.710 13.660 ( -8.680 -3.436 -6.125) 11.165 ======================= Grid point 214 (72/240) ======================= q-point: ( 0.45 0.11 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.301 ( 35.767 4.885 13.744) 38.627 5.632 ( 29.429 12.777 9.768) 33.537 6.022 ( -18.305 2.098 23.653) 29.982 6.447 ( -33.504 10.247 10.191) 36.488 7.423 ( 26.074 -1.320 11.892) 28.688 7.888 ( -17.396 -8.188 3.518) 19.546 8.934 ( 3.265 -3.560 2.916) 5.642 9.075 ( -8.889 -3.124 3.847) 10.177 9.956 ( 2.153 -5.684 10.911) 12.490 10.026 ( -4.420 -3.606 11.140) 12.516 11.553 ( 0.026 4.793 -6.946) 8.439 11.567 ( -1.377 3.899 -7.499) 8.564 12.223 ( 4.283 -3.273 -0.343) 5.401 12.292 ( -2.013 -1.918 -1.856) 3.344 12.644 ( 5.644 2.519 -4.260) 7.507 12.744 ( -3.492 6.186 -8.992) 11.459 13.358 ( 5.580 -0.413 2.371) 6.077 13.495 ( -7.283 -2.382 -3.390) 8.379 ======================= Grid point 220 (73/240) ======================= q-point: ( 0.00 0.22 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.204 ( 0.000 35.885 37.077) 51.598 3.267 ( 0.000 31.460 43.797) 53.925 4.498 ( 0.000 63.471 38.763) 74.372 6.511 ( 0.000 -23.553 34.013) 41.372 7.104 ( 0.000 -29.652 9.135) 31.027 9.198 ( 0.000 -4.637 1.981) 5.042 9.620 ( 0.000 3.640 -8.980) 9.689 10.299 ( 0.000 5.265 0.080) 5.266 10.435 ( 0.000 15.142 6.704) 16.560 10.745 ( 0.000 -5.016 -9.448) 10.697 10.749 ( 0.000 10.215 4.709) 11.248 11.524 ( 0.000 -3.450 -3.921) 5.223 11.831 ( 0.000 -3.685 3.144) 4.844 11.878 ( 0.000 -0.157 -2.588) 2.592 11.904 ( 0.000 0.768 -5.537) 5.590 12.362 ( 0.000 -2.723 -3.791) 4.667 14.003 ( 0.000 0.996 -10.428) 10.475 14.219 ( 0.000 -3.900 -9.301) 10.086 ======================= Grid point 221 (74/240) ======================= q-point: ( 0.09 0.22 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.078 ( 1.459 34.415 37.243) 50.730 3.607 ( 20.504 36.424 33.435) 53.526 4.795 ( 26.210 52.231 40.038) 70.839 6.516 ( 0.420 -21.906 34.025) 40.469 7.165 ( 5.657 -29.124 9.427) 31.130 9.083 ( -11.066 -2.757 1.522) 11.506 9.648 ( 1.428 1.767 -7.276) 7.623 9.987 ( -26.100 7.864 -1.151) 27.283 10.246 ( -6.110 3.966 2.849) 7.822 10.558 ( -9.335 5.019 6.518) 12.442 11.218 ( 22.628 2.414 -8.997) 24.471 11.590 ( 4.944 -4.634 -2.710) 7.298 11.820 ( -0.903 -0.550 -0.591) 1.211 11.895 ( 2.267 2.104 -0.922) 3.228 11.983 ( 6.720 -0.916 -3.877) 7.812 12.401 ( 3.725 -3.091 -3.115) 5.756 13.920 ( -7.070 2.947 -8.197) 11.219 14.159 ( -5.738 -3.754 -9.109) 11.401 ======================= Grid point 222 (75/240) ======================= q-point: ( 0.18 0.22 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.330 ( 22.188 30.743 25.817) 45.869 4.095 ( 26.309 36.039 25.390) 51.339 5.469 ( 35.968 35.133 38.339) 63.229 6.521 ( -0.229 -17.537 33.968) 38.228 7.328 ( 9.644 -27.114 9.816) 30.406 8.717 ( -24.161 3.827 3.276) 24.681 9.526 ( -16.077 0.687 -4.689) 16.762 9.623 ( -7.021 -2.120 -4.000) 8.354 10.040 ( -10.915 0.466 5.504) 12.233 10.396 ( -6.529 2.626 4.173) 8.182 11.558 ( 8.920 0.268 -8.787) 12.524 11.696 ( 4.536 -4.968 -1.503) 6.893 11.804 ( 0.236 1.018 -1.959) 2.220 12.003 ( 8.416 4.430 -5.700) 11.088 12.156 ( 9.170 0.053 -1.441) 9.283 12.516 ( 7.234 -2.615 -2.099) 7.974 13.749 ( -8.682 6.346 -4.920) 11.826 13.989 ( -10.187 -4.091 -7.762) 13.444 ======================= Grid point 223 (76/240) ======================= q-point: ( 0.27 0.22 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.943 ( 34.880 22.944 15.873) 44.666 4.690 ( 30.376 30.807 19.545) 47.474 6.219 ( 34.755 21.573 31.887) 51.866 6.489 ( -3.352 -11.489 33.363) 35.445 7.546 ( 10.490 -23.497 9.159) 27.313 8.124 ( -31.175 9.987 5.017) 33.118 9.247 ( -12.691 -5.425 -3.529) 14.246 9.359 ( -15.341 -4.850 -5.721) 17.076 9.892 ( -3.908 -2.366 7.132) 8.470 10.249 ( -7.850 -1.604 6.609) 10.386 11.649 ( 1.557 0.396 -7.366) 7.540 11.725 ( -0.672 5.694 -0.681) 5.774 11.876 ( 5.866 -5.495 -2.806) 8.513 12.183 ( 6.907 1.794 -8.421) 11.038 12.348 ( 9.188 1.027 -0.728) 9.274 12.697 ( 9.694 0.289 -4.646) 10.754 13.567 ( -8.980 7.822 -1.908) 12.061 13.763 ( -10.569 -5.131 -5.624) 13.025 ======================= Grid point 224 (77/240) ======================= q-point: ( 0.36 0.22 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.713 ( 37.524 15.330 12.673) 42.469 5.343 ( 31.872 24.434 15.072) 42.896 6.356 ( -10.150 -4.516 31.116) 33.040 6.876 ( 27.295 11.442 21.612) 36.647 7.432 ( -31.379 5.359 6.186) 32.429 7.749 ( 4.376 -10.774 5.621) 12.916 8.946 ( -12.999 -4.430 -2.684) 13.993 9.117 ( -8.998 -10.678 -2.080) 14.118 9.835 ( -1.770 -4.213 9.415) 10.466 10.075 ( -8.542 -4.933 9.157) 13.460 11.660 ( 0.034 2.336 -5.373) 5.859 11.706 ( -1.034 8.037 -2.323) 8.429 12.015 ( 7.036 -4.530 -3.509) 9.074 12.267 ( 1.413 -0.900 -5.982) 6.212 12.537 ( 8.881 2.379 -1.145) 9.266 12.878 ( 6.142 4.332 -11.290) 13.563 13.380 ( -7.741 2.643 3.508) 8.900 13.576 ( -7.445 -3.692 -4.395) 9.401 ======================= Grid point 225 (78/240) ======================= q-point: ( 0.45 0.22 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.450 ( 31.997 9.131 16.457) 37.122 5.938 ( 4.640 12.493 15.501) 20.442 6.111 ( 6.799 8.673 21.035) 23.747 6.723 ( -32.714 14.378 8.938) 36.836 7.396 ( 19.427 -0.836 8.708) 21.306 7.709 ( -9.390 -6.622 2.006) 11.664 8.824 ( 1.612 -7.264 2.789) 7.947 8.942 ( -7.858 -9.808 2.052) 12.734 9.830 ( 1.685 -5.936 10.869) 12.498 9.915 ( -6.280 -6.476 10.750) 14.033 11.665 ( 0.556 5.057 -4.334) 6.683 11.683 ( -1.110 7.151 -3.615) 8.090 12.154 ( 6.001 -2.977 -3.779) 7.691 12.250 ( -2.914 -1.985 -4.334) 5.587 12.720 ( 8.681 4.316 -3.388) 10.270 12.882 ( -5.684 6.880 -9.982) 13.389 13.328 ( 3.012 -3.079 2.673) 5.069 13.436 ( -6.232 -2.792 -2.635) 7.319 ======================= Grid point 231 (79/240) ======================= q-point: ( 0.00 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.901 ( 0.000 30.675 43.093) 52.896 3.984 ( 0.000 37.835 26.473) 46.178 5.749 ( 0.000 39.814 22.054) 45.514 5.955 ( 0.000 -29.094 34.846) 45.395 6.590 ( 0.000 -6.020 12.439) 13.819 8.961 ( 0.000 -19.423 4.778) 20.002 9.705 ( 0.000 4.744 -7.992) 9.294 10.263 ( 0.000 -9.154 -4.537) 10.217 10.660 ( 0.000 7.570 11.036) 13.383 10.734 ( 0.000 4.167 0.921) 4.267 11.012 ( 0.000 13.338 -1.080) 13.382 11.456 ( 0.000 -2.531 -4.676) 5.317 11.734 ( 0.000 -5.062 -2.306) 5.563 11.878 ( 0.000 -4.022 -9.079) 9.930 11.949 ( 0.000 6.548 0.624) 6.577 12.313 ( 0.000 -1.780 -0.787) 1.946 13.984 ( 0.000 -1.828 -9.551) 9.724 14.124 ( 0.000 -5.040 -9.854) 11.068 ======================= Grid point 232 (80/240) ======================= q-point: ( 0.09 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.828 ( 1.946 36.534 32.294) 48.800 4.287 ( 19.943 30.880 32.244) 48.898 5.869 ( 10.968 32.130 22.589) 40.779 5.992 ( 3.488 -27.349 34.270) 43.984 6.678 ( 8.311 -3.278 12.549) 15.404 8.895 ( -6.365 -16.770 3.924) 18.362 9.679 ( -2.771 2.034 -5.991) 6.907 10.042 ( -21.467 -3.583 -4.413) 22.207 10.362 ( -12.871 7.940 5.848) 16.215 10.644 ( -11.983 2.665 6.144) 13.728 11.274 ( 15.749 2.835 -3.732) 16.432 11.492 ( 2.667 -3.987 -4.965) 6.904 11.795 ( 4.785 -1.162 -0.635) 4.965 11.941 ( 5.356 -0.535 -5.763) 7.886 12.032 ( 7.979 6.374 -2.781) 10.585 12.338 ( 2.701 -2.394 -0.791) 3.695 13.931 ( -4.690 -0.967 -8.155) 9.457 14.071 ( -5.112 -4.544 -9.683) 11.855 ======================= Grid point 233 (81/240) ======================= q-point: ( 0.18 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.024 ( 16.575 34.865 24.485) 45.714 4.752 ( 24.133 27.798 28.151) 46.342 6.078 ( 5.388 -23.067 33.920) 41.372 6.185 ( 17.501 14.811 22.188) 31.905 6.923 ( 14.635 2.897 12.319) 19.347 8.689 ( -13.812 -8.435 3.244) 16.506 9.508 ( -20.619 -2.021 -1.268) 20.756 9.592 ( -12.961 -0.610 -5.557) 14.115 10.081 ( -13.821 3.530 6.034) 15.488 10.393 ( -11.263 -2.653 4.207) 12.312 11.521 ( 7.871 -3.347 -3.697) 9.319 11.566 ( 4.677 -5.098 -4.962) 8.514 11.891 ( 3.924 5.276 -0.396) 6.587 12.093 ( 8.437 1.877 -6.561) 10.851 12.220 ( 8.471 6.356 -2.412) 10.862 12.451 ( 8.750 -3.133 -1.840) 9.474 13.811 ( -6.348 0.225 -5.748) 8.566 13.911 ( -10.079 -3.089 -8.218) 13.366 ======================= Grid point 234 (82/240) ======================= q-point: ( 0.27 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.486 ( 26.716 28.352 18.135) 42.970 5.277 ( 25.934 24.897 22.469) 42.395 6.180 ( 3.974 -18.125 33.454) 38.255 6.578 ( 19.271 -0.012 19.437) 27.371 7.250 ( 15.345 7.329 10.518) 19.995 8.312 ( -21.661 5.834 4.344) 22.850 9.088 ( -17.021 -7.952 -3.043) 19.032 9.265 ( -19.432 -5.067 -4.368) 20.552 9.863 ( -6.877 0.058 7.366) 10.078 10.163 ( -10.987 -6.190 6.254) 14.076 11.628 ( 3.569 -1.903 -4.696) 6.198 11.692 ( 6.740 -5.036 -1.311) 8.515 11.955 ( 2.346 8.497 -3.569) 9.510 12.226 ( 3.523 1.478 -6.848) 7.841 12.397 ( 9.369 3.727 -0.960) 10.129 12.682 ( 12.234 -1.799 -5.280) 13.445 13.664 ( -13.188 -1.567 -4.916) 14.162 13.677 ( -6.495 0.573 -4.089) 7.696 ======================= Grid point 235 (83/240) ======================= q-point: ( 0.36 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.087 ( 29.670 19.984 16.504) 39.396 5.822 ( 26.016 20.248 16.955) 37.071 6.217 ( -1.156 -8.887 32.673) 33.880 6.947 ( 14.181 -11.919 11.904) 22.020 7.454 ( -0.132 12.471 6.903) 14.255 7.889 ( -13.951 15.021 4.744) 21.042 8.783 ( -13.085 -12.385 -0.480) 18.023 8.884 ( -14.252 -10.011 -4.300) 17.939 9.761 ( -3.441 -2.633 9.782) 10.699 9.943 ( -9.649 -7.016 8.837) 14.847 11.695 ( 3.202 1.148 -3.165) 4.646 11.814 ( 3.866 0.013 1.302) 4.080 12.003 ( 3.102 5.057 -8.313) 10.213 12.254 ( -0.509 -0.589 -6.066) 6.116 12.603 ( 10.129 3.969 -1.169) 10.942 12.927 ( 10.683 -0.524 -9.347) 14.204 13.382 ( -13.179 -0.598 0.276) 13.195 13.538 ( -6.986 -0.822 -3.329) 7.782 ======================= Grid point 236 (84/240) ======================= q-point: ( 0.45 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.667 ( 24.595 11.174 21.196) 34.337 6.058 ( -11.787 1.694 27.995) 30.423 6.390 ( 25.307 13.459 12.175) 31.142 6.901 ( -20.540 -0.855 5.696) 21.333 7.472 ( 10.736 11.675 5.235) 16.703 7.716 ( -9.412 8.086 -0.267) 12.411 8.614 ( -1.391 -13.367 3.310) 13.840 8.681 ( -6.469 -14.450 -0.203) 15.833 9.722 ( 0.129 -4.167 11.280) 12.026 9.780 ( -5.553 -5.881 10.888) 13.564 11.765 ( 3.425 4.451 -1.906) 5.931 11.827 ( -1.995 5.915 0.108) 6.244 12.103 ( 5.771 -1.740 -8.426) 10.360 12.208 ( -3.823 -2.099 -6.839) 8.112 12.819 ( 10.638 5.203 -2.116) 12.030 13.028 ( -6.640 7.067 -10.243) 14.105 13.225 ( 3.981 -6.284 3.496) 8.220 13.381 ( -8.070 -2.929 -2.781) 9.025 ======================= Grid point 242 (85/240) ======================= q-point: ( 0.00 0.44 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.548 ( 0.000 30.325 36.388) 47.368 4.724 ( 0.000 28.917 18.327) 34.236 5.350 ( 0.000 -24.681 37.949) 45.269 5.566 ( 0.000 -29.293 19.194) 35.021 7.377 ( 0.000 52.924 13.348) 54.582 8.354 ( 0.000 -38.832 8.767) 39.810 9.830 ( 0.000 7.551 -7.040) 10.324 10.027 ( 0.000 -11.262 -6.113) 12.814 10.781 ( 0.000 4.069 10.792) 11.534 10.813 ( 0.000 1.525 7.839) 7.986 11.260 ( 0.000 9.936 -3.385) 10.497 11.407 ( 0.000 -3.736 -5.700) 6.815 11.664 ( 0.000 0.028 -5.550) 5.550 11.752 ( 0.000 -6.815 -9.107) 11.375 12.117 ( 0.000 8.481 0.819) 8.521 12.258 ( 0.000 -4.443 0.446) 4.465 13.966 ( 0.000 0.781 -9.413) 9.446 14.022 ( 0.000 -4.260 -9.812) 10.696 ======================= Grid point 243 (86/240) ======================= q-point: ( 0.09 0.44 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.570 ( 4.119 33.751 30.149) 45.443 4.891 ( 13.674 21.721 22.412) 34.075 5.405 ( 5.386 -22.701 36.289) 43.142 5.660 ( 8.726 -27.575 20.440) 35.417 7.433 ( 5.242 49.566 12.539) 51.396 8.346 ( -0.869 -35.926 7.840) 36.782 9.755 ( -7.261 5.421 -5.596) 10.650 9.900 ( -12.126 -8.051 -5.091) 15.420 10.536 ( -16.693 7.587 7.251) 19.718 10.647 ( -15.522 -2.665 7.072) 17.264 11.341 ( 5.957 3.693 -3.800) 7.973 11.420 ( 1.783 -3.537 -6.403) 7.529 11.803 ( 10.369 2.348 -2.814) 10.998 11.881 ( 9.780 -4.299 -5.859) 12.184 12.183 ( 6.217 6.881 -0.992) 9.326 12.290 ( 3.008 -3.210 -0.148) 4.402 13.923 ( -3.958 0.977 -8.494) 9.421 13.978 ( -4.191 -4.002 -9.352) 11.002 ======================= Grid point 244 (87/240) ======================= q-point: ( 0.18 0.44 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.750 ( 12.981 33.863 24.874) 43.976 5.236 ( 18.470 8.674 22.338) 30.255 5.575 ( 10.911 -13.422 33.548) 37.745 5.912 ( 14.865 -24.276 21.242) 35.518 7.579 ( 8.277 40.579 10.422) 42.705 8.313 ( -2.436 -27.634 5.696) 28.320 9.501 ( -19.086 1.664 -2.067) 19.269 9.556 ( -18.312 -2.836 -3.662) 18.889 10.183 ( -16.033 5.883 5.793) 18.034 10.305 ( -15.475 -5.364 4.810) 17.070 11.467 ( 6.119 -0.799 -3.064) 6.889 11.490 ( 4.745 -2.599 -5.993) 8.074 12.001 ( 7.664 4.987 -1.401) 9.250 12.083 ( 8.842 -2.470 -4.087) 10.049 12.344 ( 7.288 4.202 -2.922) 8.905 12.399 ( 8.618 -1.916 -2.263) 9.114 13.811 ( -6.636 0.783 -6.396) 9.250 13.851 ( -7.772 -2.737 -7.791) 11.340 ======================= Grid point 245 (88/240) ======================= q-point: ( 0.27 0.44 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.093 ( 19.349 29.085 21.678) 41.113 5.617 ( 17.001 -10.838 22.471) 30.190 5.861 ( 16.591 7.071 28.431) 33.669 6.254 ( 17.299 -21.144 18.893) 33.215 7.753 ( 7.612 28.974 7.264) 30.826 8.240 ( -4.622 -14.802 3.844) 15.976 9.017 ( -24.697 2.491 -1.540) 24.870 9.136 ( -22.615 -7.001 -1.994) 23.757 9.906 ( -10.355 4.009 6.700) 12.969 10.021 ( -11.907 -6.690 6.099) 14.957 11.594 ( 5.938 -0.665 -3.167) 6.762 11.613 ( 7.064 -2.426 -3.540) 8.265 12.117 ( 3.413 6.483 -3.298) 8.035 12.215 ( 3.295 -2.733 -4.647) 6.318 12.501 ( 8.774 5.766 -2.508) 10.795 12.615 ( 10.948 -4.670 -4.534) 12.737 13.643 ( -9.795 0.803 -4.463) 10.794 13.676 ( -8.388 -1.494 -5.173) 9.967 ======================= Grid point 246 (89/240) ======================= q-point: ( 0.36 0.44 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.520 ( 20.488 20.790 22.172) 36.655 5.913 ( 10.923 -15.348 27.604) 33.420 6.244 ( 19.027 15.872 17.988) 30.619 6.595 ( 14.168 -17.697 11.966) 25.634 7.856 ( 1.165 20.968 3.124) 21.232 8.135 ( -4.605 1.777 3.241) 5.905 8.531 ( -20.772 -5.121 -1.267) 21.432 8.669 ( -20.210 -11.137 -1.202) 23.107 9.742 ( -5.674 1.097 9.523) 11.140 9.809 ( -8.237 -5.240 8.965) 13.254 11.721 ( 6.281 1.636 -2.305) 6.887 11.769 ( 7.498 -2.795 -1.626) 8.166 12.139 ( -1.149 6.004 -6.590) 8.988 12.227 ( -1.711 -2.444 -6.192) 6.873 12.707 ( 10.705 6.067 -1.874) 12.446 12.845 ( 11.138 -6.414 -4.669) 13.675 13.418 ( -11.353 3.705 -2.622) 12.227 13.498 ( -8.907 -3.207 -3.669) 10.153 ======================= Grid point 247 (90/240) ======================= q-point: ( 0.45 0.44 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.892 ( 13.678 9.653 27.415) 32.122 6.038 ( 0.048 -3.924 31.045) 31.292 6.607 ( 14.507 8.027 7.285) 18.109 6.771 ( 0.633 -8.219 3.376) 8.908 7.837 ( 1.228 20.500 2.622) 20.704 7.997 ( -11.245 16.935 -0.485) 20.334 8.264 ( -1.646 -19.407 2.316) 19.614 8.358 ( -9.433 -16.673 -0.057) 19.157 9.666 ( -1.468 -0.980 11.566) 11.700 9.686 ( -3.461 -2.880 11.374) 12.233 11.848 ( 5.446 3.439 -0.368) 6.452 11.893 ( 2.827 -0.066 1.632) 3.265 12.102 ( -0.591 1.916 -10.878) 11.062 12.158 ( -4.341 -2.781 -8.859) 10.250 12.938 ( 11.371 6.261 -0.628) 12.996 13.077 ( 10.785 -6.673 -1.860) 12.818 13.179 ( -11.293 6.286 -3.529) 13.398 13.300 ( -10.116 -4.925 -4.116) 11.981 ======================= Grid point 297 (91/240) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.728 ( 0.000 0.000 45.632) 45.632 3.409 ( 0.000 0.000 56.027) 56.027 4.714 ( 0.000 0.000 72.518) 72.518 7.830 ( 0.000 0.000 41.253) 41.253 8.118 ( 0.000 0.000 9.918) 9.918 9.163 ( 0.000 0.000 -3.285) 3.285 9.337 ( 0.000 0.000 -7.812) 7.812 9.935 ( 0.000 0.000 6.486) 6.486 10.108 ( 0.000 0.000 1.832) 1.832 10.572 ( 0.000 0.000 -18.713) 18.713 10.747 ( 0.000 0.000 7.522) 7.522 11.459 ( 0.000 0.000 -7.381) 7.381 11.843 ( 0.000 0.000 -5.691) 5.691 11.877 ( 0.000 0.000 0.002) 0.002 12.052 ( 0.000 0.000 5.066) 5.066 12.294 ( 0.000 0.000 -5.237) 5.237 13.720 ( 0.000 0.000 -6.830) 6.830 14.111 ( 0.000 0.000 -11.017) 11.017 ======================= Grid point 298 (92/240) ======================= q-point: ( 0.09 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 415 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.948 ( 20.063 0.000 41.607) 46.192 3.258 ( -7.186 0.000 54.374) 54.847 5.141 ( 33.991 0.000 66.597) 74.769 7.768 ( -5.208 0.000 39.086) 39.432 8.193 ( 6.246 0.000 11.719) 13.280 9.026 ( -14.649 0.000 -2.199) 14.813 9.366 ( 2.020 0.000 -7.669) 7.931 9.732 ( -10.802 0.000 3.558) 11.373 10.151 ( 3.598 0.000 2.626) 4.454 10.541 ( -15.939 0.000 4.594) 16.588 10.853 ( 19.046 0.000 -18.096) 26.272 11.551 ( 4.980 0.000 -5.918) 7.735 11.828 ( -2.591 0.000 0.903) 2.744 11.871 ( 3.410 0.000 -4.215) 5.421 12.144 ( 6.629 0.000 1.158) 6.729 12.312 ( 1.693 0.000 -5.265) 5.531 13.649 ( -6.066 0.000 -3.913) 7.219 14.053 ( -5.322 0.000 -10.933) 12.160 ======================= Grid point 299 (93/240) ======================= q-point: ( 0.18 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 415 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.313 ( 14.089 0.000 41.525) 43.850 3.505 ( 31.912 0.000 33.323) 46.139 5.925 ( 38.774 0.000 57.649) 69.476 7.630 ( -8.052 0.000 37.676) 38.527 8.345 ( 7.653 0.000 12.413) 14.582 8.566 ( -27.464 0.000 2.063) 27.541 9.354 ( -5.349 0.000 -9.374) 10.793 9.586 ( -4.707 0.000 1.240) 4.867 10.234 ( -6.934 0.000 4.591) 8.316 10.234 ( 0.430 0.000 4.872) 4.890 11.196 ( 12.150 0.000 -17.721) 21.487 11.580 ( -1.859 0.000 -6.717) 6.969 11.820 ( 2.663 0.000 -2.547) 3.685 11.986 ( 6.440 0.000 -1.416) 6.594 12.274 ( 5.254 0.000 -4.056) 6.637 12.364 ( 3.238 0.000 -5.344) 6.248 13.512 ( -5.996 0.000 1.839) 6.272 13.904 ( -8.569 0.000 -10.545) 13.588 ======================= Grid point 300 (94/240) ======================= q-point: ( 0.27 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 415 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.826 ( 33.438 0.000 24.704) 41.574 4.226 ( 36.373 0.000 25.200) 44.250 6.691 ( 33.693 0.000 47.579) 58.300 7.416 ( -13.307 0.000 35.971) 38.354 7.947 ( -31.042 0.000 5.279) 31.487 8.469 ( 2.650 0.000 10.727) 11.049 9.131 ( -12.815 0.000 -10.332) 16.461 9.486 ( -5.353 0.000 2.336) 5.841 10.165 ( 2.205 0.000 8.509) 8.790 10.291 ( 1.522 0.000 8.342) 8.480 11.336 ( 2.148 0.000 -12.302) 12.488 11.507 ( -4.484 0.000 -7.587) 8.813 11.949 ( 8.754 0.000 -10.263) 13.489 12.106 ( 4.981 0.000 -0.644) 5.023 12.354 ( 2.552 0.000 -7.920) 8.321 12.435 ( 3.199 0.000 -5.838) 6.657 13.424 ( -2.375 0.000 5.945) 6.402 13.719 ( -8.679 0.000 -9.408) 12.800 ======================= Grid point 301 (95/240) ======================= q-point: ( 0.36 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 415 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.628 ( 41.811 0.000 13.953) 44.078 4.991 ( 36.478 0.000 18.380) 40.847 7.038 ( -23.683 0.000 29.565) 37.881 7.178 ( -12.186 0.000 20.568) 23.907 7.415 ( 5.182 0.000 23.307) 23.876 8.381 ( -10.729 0.000 4.142) 11.501 8.989 ( 0.335 0.000 0.875) 0.937 9.359 ( -6.753 0.000 4.907) 8.348 10.243 ( 3.878 0.000 12.377) 12.970 10.304 ( 0.082 0.000 11.522) 11.522 11.340 ( -0.818 0.000 -9.378) 9.414 11.412 ( -4.252 0.000 -8.547) 9.546 12.132 ( 7.901 0.000 -12.097) 14.449 12.195 ( 3.581 0.000 -0.918) 3.697 12.392 ( 1.406 0.000 -9.690) 9.791 12.483 ( 1.067 0.000 -7.784) 7.856 13.404 ( 0.065 0.000 5.962) 5.962 13.560 ( -6.258 0.000 -6.805) 9.245 ======================= Grid point 302 (96/240) ======================= q-point: ( 0.45 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 415 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.495 ( 38.909 0.000 10.956) 40.422 5.705 ( 28.687 0.000 12.271) 31.202 6.452 ( -28.636 0.000 20.226) 35.059 6.570 ( -30.814 0.000 12.295) 33.176 7.795 ( 17.547 0.000 22.483) 28.520 8.115 ( -13.789 0.000 10.356) 17.245 9.072 ( 6.029 0.000 6.692) 9.007 9.212 ( -7.138 0.000 6.889) 9.920 10.298 ( 1.297 0.000 14.598) 14.655 10.306 ( 0.121 0.000 14.012) 14.013 11.326 ( -0.173 0.000 -9.010) 9.012 11.344 ( -2.091 0.000 -9.119) 9.356 12.248 ( 2.735 0.000 -6.745) 7.279 12.253 ( 1.716 0.000 -2.236) 2.818 12.428 ( 2.265 0.000 -11.915) 12.128 12.475 ( -1.681 0.000 -11.043) 11.171 13.418 ( 1.264 0.000 2.516) 2.816 13.462 ( -3.219 0.000 -2.432) 4.035 ======================= Grid point 308 (97/240) ======================= q-point: ( 0.00 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.184 ( 0.000 37.948 38.058) 53.744 3.579 ( 0.000 15.682 52.329) 54.628 4.884 ( 0.000 17.112 69.531) 71.606 7.661 ( 0.000 -15.354 39.349) 42.238 7.863 ( 0.000 -21.624 11.033) 24.276 9.211 ( 0.000 3.709 -0.819) 3.798 9.369 ( 0.000 2.799 -8.326) 8.784 10.152 ( 0.000 17.833 5.799) 18.752 10.189 ( 0.000 7.021 2.739) 7.537 10.528 ( 0.000 -3.614 -19.078) 19.417 10.777 ( 0.000 2.766 7.066) 7.588 11.460 ( 0.000 -0.102 -6.470) 6.471 11.819 ( 0.000 -2.237 -5.844) 6.257 11.851 ( 0.000 -2.100 -1.420) 2.536 12.018 ( 0.000 -2.942 5.453) 6.196 12.295 ( 0.000 -0.180 -5.034) 5.038 13.757 ( 0.000 2.746 -8.543) 8.973 14.080 ( 0.000 -2.891 -11.575) 11.931 ======================= Grid point 309 (98/240) ======================= q-point: ( 0.09 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.347 ( 12.259 29.656 37.969) 49.713 3.463 ( -1.978 23.146 48.387) 53.675 5.281 ( 32.020 13.990 64.068) 72.977 7.623 ( -3.220 -13.385 38.055) 40.469 7.931 ( 5.809 -21.929 12.298) 25.805 9.078 ( -12.702 3.464 -0.618) 13.180 9.408 ( 1.213 3.863 -8.441) 9.362 9.833 ( -16.369 7.188 2.009) 17.990 10.210 ( 1.046 4.980 3.475) 6.162 10.580 ( -14.381 3.499 4.190) 15.383 10.883 ( 20.847 3.563 -15.708) 26.345 11.552 ( 5.047 -0.236 -5.830) 7.715 11.797 ( -1.297 -2.356 -1.938) 3.315 11.878 ( 2.829 0.156 -2.167) 3.567 12.060 ( 3.751 -5.710 1.524) 7.000 12.340 ( 3.954 0.874 -4.783) 6.267 13.693 ( -5.545 3.412 -6.090) 8.915 14.024 ( -5.156 -2.720 -11.274) 12.692 ======================= Grid point 310 (99/240) ======================= q-point: ( 0.18 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.485 ( 13.045 15.954 39.456) 44.514 3.850 ( 27.520 30.352 29.903) 50.723 6.027 ( 37.001 9.923 55.573) 67.498 7.533 ( -5.601 -9.234 37.623) 39.142 8.075 ( 7.146 -21.356 12.373) 25.694 8.665 ( -25.611 6.499 2.745) 26.565 9.361 ( -6.082 0.820 -9.038) 10.925 9.599 ( -8.599 -0.087 -0.406) 8.609 10.152 ( -6.341 -1.396 4.830) 8.093 10.389 ( -1.641 7.379 5.808) 9.533 11.244 ( 12.467 4.407 -15.940) 20.710 11.590 ( -1.056 1.112 -7.029) 7.194 11.804 ( 3.009 -1.920 -3.213) 4.802 11.957 ( 3.972 -2.411 -0.748) 4.706 12.171 ( 6.655 -4.623 -2.347) 8.436 12.436 ( 4.602 2.335 -5.944) 7.872 13.563 ( -6.042 4.176 -0.997) 7.413 13.879 ( -8.361 -2.336 -10.297) 13.468 ======================= Grid point 311 (100/240) ======================= q-point: ( 0.27 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.960 ( 31.248 12.786 24.585) 41.765 4.488 ( 32.857 23.461 23.347) 46.638 6.757 ( 31.971 6.299 45.865) 56.262 7.369 ( -10.926 -4.615 36.465) 38.346 8.013 ( -26.490 5.017 5.895) 27.598 8.259 ( -0.049 -17.073 10.846) 20.227 9.135 ( -13.889 0.378 -10.307) 17.300 9.439 ( -6.155 -5.569 0.743) 8.334 10.091 ( 0.541 -3.151 7.735) 8.369 10.387 ( -0.433 4.475 9.793) 10.775 11.387 ( 2.364 4.441 -11.705) 12.740 11.541 ( -3.047 3.622 -6.560) 8.089 11.932 ( 8.183 -2.445 -9.472) 12.754 12.039 ( 4.220 -4.540 -2.207) 6.579 12.311 ( 6.116 -1.167 -3.966) 7.382 12.512 ( 2.452 3.584 -8.660) 9.688 13.464 ( -3.274 3.410 3.362) 5.801 13.697 ( -8.522 -1.960 -8.460) 12.166 ======================= Grid point 312 (101/240) ======================= q-point: ( 0.36 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.719 ( 39.942 8.842 14.506) 43.405 5.190 ( 33.931 17.977 17.612) 42.245 7.034 ( -21.782 -0.299 30.149) 37.195 7.258 ( -3.400 6.739 24.485) 25.622 7.451 ( -5.541 3.912 18.200) 19.422 8.218 ( -6.866 -14.632 6.390) 17.380 8.947 ( -1.730 -2.865 -1.251) 3.573 9.317 ( -6.109 -5.513 3.716) 9.029 10.132 ( 2.742 -5.720 10.583) 12.338 10.352 ( -2.794 -0.029 12.750) 13.053 11.400 ( -0.245 5.491 -9.525) 10.997 11.477 ( -2.913 5.813 -6.267) 9.031 12.089 ( 6.080 -5.429 -6.401) 10.364 12.140 ( 5.191 -2.150 -6.901) 8.899 12.414 ( 3.817 1.578 -6.916) 8.056 12.537 ( 0.071 4.104 -11.062) 11.798 13.422 ( -1.005 1.420 4.570) 4.890 13.542 ( -6.059 -1.570 -5.480) 8.319 ======================= Grid point 313 (102/240) ======================= q-point: ( 0.45 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.557 ( 38.502 6.162 11.506) 40.654 5.856 ( 25.644 13.629 12.281) 31.530 6.481 ( -26.310 2.956 20.242) 33.327 6.681 ( -30.594 10.044 12.756) 34.636 7.757 ( 14.754 -3.499 21.462) 26.278 8.018 ( -11.062 -8.676 10.524) 17.561 9.022 ( 6.825 -4.242 6.041) 10.053 9.177 ( -7.374 -4.281 6.280) 10.589 10.198 ( 3.619 -6.553 12.859) 14.880 10.279 ( -3.965 -4.402 13.836) 15.051 11.400 ( 0.522 6.672 -8.214) 10.595 11.425 ( -1.917 6.887 -6.887) 9.927 12.187 ( 3.386 -4.840 -3.541) 6.887 12.215 ( 1.164 -2.938 -5.997) 6.779 12.477 ( 2.469 3.554 -11.331) 12.130 12.520 ( -1.547 3.949 -12.609) 13.303 13.417 ( 0.531 -0.316 2.418) 2.495 13.450 ( -2.845 -1.078 -1.426) 3.360 ======================= Grid point 319 (103/240) ======================= q-point: ( 0.00 0.22 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.021 ( 0.000 25.557 43.843) 50.748 4.023 ( 0.000 37.488 33.668) 50.388 5.479 ( 0.000 40.277 56.439) 69.336 7.238 ( 0.000 -24.154 37.162) 44.322 7.333 ( 0.000 -27.093 13.752) 30.384 9.254 ( 0.000 -1.406 3.756) 4.011 9.442 ( 0.000 4.030 -8.880) 9.752 10.305 ( 0.000 -0.811 -2.332) 2.469 10.497 ( 0.000 4.883 -12.146) 13.090 10.555 ( 0.000 18.769 5.354) 19.517 10.858 ( 0.000 4.942 5.605) 7.472 11.444 ( 0.000 -1.673 -4.243) 4.561 11.752 ( 0.000 -4.121 -6.138) 7.393 11.796 ( 0.000 -3.341 -5.273) 6.242 11.958 ( 0.000 -1.704 5.400) 5.662 12.286 ( 0.000 -0.425 -3.528) 3.553 13.795 ( 0.000 0.376 -10.621) 10.628 13.997 ( 0.000 -4.801 -12.736) 13.610 ======================= Grid point 320 (104/240) ======================= q-point: ( 0.09 0.22 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.875 ( -3.736 27.059 41.643) 49.802 4.244 ( 13.559 39.377 31.623) 52.292 5.761 ( 24.075 32.574 53.990) 67.495 7.245 ( 0.600 -22.196 37.335) 43.439 7.397 ( 5.858 -27.022 13.734) 30.873 9.120 ( -10.940 -0.496 2.026) 11.137 9.496 ( 1.841 3.547 -7.493) 8.492 9.944 ( -24.253 2.699 -4.225) 24.766 10.331 ( -4.055 6.530 5.674) 9.554 10.670 ( -12.646 4.685 3.899) 14.038 11.010 ( 20.484 7.670 -9.805) 23.970 11.518 ( 4.367 -3.643 -5.045) 7.602 11.754 ( -0.011 -1.274 -4.858) 5.022 11.871 ( 5.562 -0.987 -2.972) 6.383 11.971 ( 2.705 -1.660 2.788) 4.224 12.330 ( 4.011 -1.309 -3.636) 5.570 13.750 ( -4.030 1.393 -9.049) 10.003 13.947 ( -4.715 -4.487 -12.000) 13.651 ======================= Grid point 321 (105/240) ======================= q-point: ( 0.18 0.22 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.942 ( 11.165 26.855 34.574) 45.180 4.605 ( 20.924 38.032 26.225) 50.715 6.352 ( 30.306 21.370 48.215) 60.826 7.254 ( -0.124 -17.530 37.869) 41.730 7.561 ( 9.348 -25.651 13.311) 30.373 8.787 ( -21.883 4.029 3.556) 22.533 9.396 ( -11.662 2.669 -8.167) 14.485 9.556 ( -13.175 -3.832 -3.138) 14.075 10.157 ( -9.539 1.563 6.033) 11.395 10.505 ( -4.021 3.043 6.860) 8.514 11.335 ( 10.061 2.653 -12.579) 16.325 11.619 ( 5.961 -1.385 -6.723) 9.091 11.749 ( -0.169 0.586 -3.720) 3.770 11.936 ( 2.419 1.221 -1.048) 2.905 12.126 ( 9.646 -0.124 -1.796) 9.813 12.436 ( 5.687 -1.796 -5.283) 7.968 13.647 ( -5.354 3.131 -5.555) 8.326 13.812 ( -7.790 -3.818 -9.692) 13.008 ======================= Grid point 322 (106/240) ======================= q-point: ( 0.27 0.22 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.341 ( 26.350 23.063 23.590) 42.223 5.099 ( 26.026 32.363 21.483) 46.757 6.952 ( 25.982 11.841 40.114) 49.238 7.215 ( -4.424 -10.511 37.881) 39.560 7.755 ( 8.141 -23.113 11.483) 27.062 8.234 ( -29.602 9.769 5.757) 31.700 9.138 ( -14.160 -0.901 -8.176) 16.375 9.267 ( -11.523 -9.245 -2.680) 15.014 10.046 ( -1.844 -1.652 8.094) 8.464 10.416 ( -5.285 -1.901 9.977) 11.449 11.464 ( 3.794 2.016 -10.826) 11.648 11.687 ( -0.762 9.823 -3.644) 10.505 11.807 ( 6.206 -7.945 -4.935) 11.224 12.018 ( 5.250 2.102 -6.817) 8.858 12.312 ( 7.875 0.970 -3.146) 8.535 12.549 ( 4.726 0.112 -9.404) 10.525 13.538 ( -5.160 2.901 -1.821) 6.194 13.644 ( -7.704 -2.827 -5.976) 10.152 ======================= Grid point 323 (107/240) ======================= q-point: ( 0.36 0.22 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.994 ( 35.050 17.180 15.357) 41.946 5.670 ( 28.321 26.137 17.351) 42.265 7.018 ( -15.856 -1.647 32.884) 36.544 7.396 ( 15.381 4.762 29.411) 33.530 7.582 ( -29.044 4.890 9.248) 30.871 7.870 ( -0.267 -12.205 6.545) 13.852 8.890 ( -5.779 -2.839 -2.119) 6.778 9.109 ( -5.318 -13.635 1.129) 14.679 10.034 ( 0.326 -3.889 10.257) 10.975 10.286 ( -6.796 -5.708 11.707) 14.691 11.522 ( 2.038 5.026 -8.125) 9.769 11.650 ( -2.232 10.361 -3.615) 11.198 11.946 ( 6.776 -7.245 -3.771) 10.613 12.120 ( 3.623 -0.109 -8.572) 9.307 12.454 ( 5.883 2.247 -6.655) 9.162 12.620 ( 1.892 3.575 -13.887) 14.464 13.435 ( -4.192 -0.874 1.083) 4.416 13.511 ( -5.056 -0.847 -1.809) 5.437 ======================= Grid point 324 (108/240) ======================= q-point: ( 0.45 0.22 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.749 ( 36.009 11.929 12.894) 40.065 6.221 ( 15.962 19.626 13.581) 28.713 6.576 ( -17.263 6.122 21.180) 28.001 6.947 ( -29.123 13.772 13.553) 34.949 7.663 ( 8.825 -5.198 18.296) 20.968 7.804 ( -5.243 -9.585 9.021) 14.168 8.903 ( 4.672 -7.367 5.289) 10.202 9.009 ( -4.843 -11.784 4.593) 13.543 10.063 ( 2.667 -5.951 11.979) 13.639 10.151 ( -5.704 -6.990 12.471) 15.392 11.560 ( 1.830 7.625 -5.960) 9.849 11.602 ( -2.222 9.496 -4.546) 10.760 12.076 ( 5.254 -5.526 -4.194) 8.703 12.147 ( -1.186 -3.293 -6.160) 7.085 12.559 ( 4.206 4.398 -11.669) 13.160 12.622 ( -1.632 5.538 -14.914) 15.992 13.388 ( -0.075 -2.564 2.262) 3.420 13.425 ( -3.217 -1.335 1.020) 3.630 ======================= Grid point 330 (109/240) ======================= q-point: ( 0.00 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.598 ( 0.000 28.782 34.370) 44.830 4.699 ( 0.000 28.602 35.727) 45.765 6.341 ( 0.000 20.939 36.474) 42.057 6.690 ( 0.000 -27.510 37.281) 46.332 6.912 ( 0.000 4.999 20.186) 20.796 9.091 ( 0.000 -15.234 8.358) 17.376 9.538 ( 0.000 5.424 -8.797) 10.335 10.154 ( 0.000 -11.214 -7.632) 13.565 10.703 ( 0.000 11.840 -2.740) 12.153 10.874 ( 0.000 10.448 9.146) 13.886 10.989 ( 0.000 8.185 -0.405) 8.195 11.385 ( 0.000 -3.878 -2.675) 4.711 11.651 ( 0.000 -5.252 -5.229) 7.412 11.701 ( 0.000 -5.859 -8.552) 10.366 11.990 ( 0.000 5.015 2.958) 5.822 12.284 ( 0.000 0.029 -1.678) 1.679 13.774 ( 0.000 -1.903 -11.477) 11.633 13.889 ( 0.000 -5.302 -13.487) 14.492 ======================= Grid point 331 (110/240) ======================= q-point: ( 0.09 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.490 ( -2.256 31.097 34.330) 46.375 4.948 ( 15.960 28.242 32.002) 45.568 6.459 ( 10.670 13.775 35.571) 39.609 6.711 ( 2.270 -26.829 35.613) 44.646 7.010 ( 8.913 6.998 21.707) 24.486 9.001 ( -8.046 -12.452 6.625) 16.239 9.547 ( -0.175 2.239 -7.105) 7.452 9.931 ( -19.721 -4.333 -7.294) 21.468 10.494 ( -11.073 9.234 7.296) 16.158 10.757 ( -14.921 3.411 4.549) 15.968 11.147 ( 13.020 4.662 -6.998) 15.499 11.400 ( 1.640 -6.874 -5.280) 8.821 11.740 ( 6.626 -0.346 -4.772) 8.173 11.837 ( 9.919 -2.142 -4.328) 11.032 12.018 ( 3.331 5.802 1.138) 6.787 12.307 ( 2.259 -0.792 -2.001) 3.120 13.746 ( -2.483 -1.306 -10.299) 10.674 13.847 ( -3.939 -4.762 -12.572) 14.009 ======================= Grid point 332 (111/240) ======================= q-point: ( 0.18 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.565 ( 9.757 32.080 29.447) 44.625 5.314 ( 19.061 28.582 27.267) 43.861 6.736 ( 13.486 -7.407 30.893) 34.512 6.794 ( 6.600 -18.469 36.275) 41.238 7.254 ( 13.694 11.122 21.932) 28.147 8.774 ( -13.818 -6.676 5.238) 16.216 9.454 ( -23.291 0.887 -5.068) 23.853 9.471 ( -9.151 -2.228 -5.861) 11.093 10.218 ( -13.588 4.302 7.446) 16.081 10.506 ( -9.381 -2.495 7.248) 12.114 11.344 ( 6.809 -0.924 -10.879) 12.867 11.492 ( 6.661 -7.419 -5.035) 11.170 11.866 ( 4.182 6.496 -3.128) 8.335 11.989 ( 5.181 2.606 -3.341) 6.693 12.166 ( 9.478 4.240 -2.919) 10.786 12.386 ( 5.517 -2.458 -4.094) 7.296 13.679 ( -3.901 -0.072 -7.748) 8.675 13.731 ( -6.924 -3.567 -9.474) 12.265 ======================= Grid point 333 (112/240) ======================= q-point: ( 0.27 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.892 ( 21.119 29.073 22.324) 42.303 5.737 ( 21.381 26.883 22.822) 41.239 6.887 ( 4.992 -22.075 34.656) 41.392 7.053 ( 12.457 -9.992 27.497) 31.798 7.532 ( 11.385 11.610 18.589) 24.698 8.415 ( -20.276 5.321 5.984) 21.800 9.026 ( -16.502 -7.339 -3.292) 18.358 9.160 ( -18.714 -2.382 -5.922) 19.773 10.026 ( -4.964 0.185 8.807) 10.111 10.319 ( -8.911 -6.728 9.196) 14.465 11.479 ( 6.182 -0.212 -9.461) 11.304 11.639 ( 7.364 -7.211 -4.449) 11.225 11.902 ( -0.214 9.357 -2.350) 9.650 12.087 ( 3.785 3.506 -6.629) 8.400 12.349 ( 8.026 2.679 -3.885) 9.311 12.530 ( 7.654 -1.609 -9.388) 12.219 13.560 ( -8.027 -0.816 -5.421) 9.720 13.600 ( -4.790 -1.138 -3.899) 6.280 ======================= Grid point 334 (113/240) ======================= q-point: ( 0.36 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.417 ( 28.500 22.972 16.492) 40.150 6.198 ( 22.599 22.496 19.579) 37.418 6.933 ( -2.950 -8.284 37.675) 38.688 7.213 ( 1.321 -18.700 13.037) 22.834 7.655 ( -0.098 10.467 14.529) 17.907 7.999 ( -17.247 14.413 6.103) 23.291 8.772 ( -7.973 -14.147 -0.520) 16.248 8.827 ( -10.675 -7.352 -1.011) 13.001 9.967 ( -1.477 -2.378 10.596) 10.959 10.143 ( -7.576 -7.266 10.785) 15.050 11.595 ( 5.069 2.235 -6.830) 8.795 11.802 ( 8.137 -6.286 -4.602) 11.265 11.869 ( -2.791 9.855 -3.170) 10.722 12.128 ( -0.080 0.459 -6.433) 6.450 12.512 ( 7.692 3.401 -7.502) 11.270 12.676 ( 5.785 1.525 -14.717) 15.887 13.399 ( -6.560 -1.553 0.817) 6.791 13.496 ( -5.344 -1.284 -1.216) 5.629 ======================= Grid point 335 (114/240) ======================= q-point: ( 0.45 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.042 ( 30.371 15.827 15.097) 37.428 6.581 ( -7.318 12.580 21.202) 25.717 6.738 ( 5.685 8.807 20.173) 22.734 7.084 ( -13.680 -5.371 15.672) 21.485 7.637 ( 1.389 7.127 11.790) 13.846 7.739 ( -8.148 5.220 3.454) 10.275 8.694 ( -0.565 -15.583 4.130) 16.130 8.710 ( -2.170 -13.709 3.677) 14.359 9.959 ( 0.978 -3.793 12.055) 12.675 10.016 ( -4.489 -5.576 12.135) 14.089 11.697 ( 4.759 5.338 -5.070) 8.766 11.793 ( -4.348 8.208 -4.186) 10.188 11.964 ( 7.047 -4.985 -4.878) 9.915 12.083 ( -4.108 -2.793 -5.596) 7.483 12.661 ( 6.183 5.258 -12.431) 14.846 12.739 ( -0.482 5.201 -16.726) 17.523 13.322 ( -0.148 -3.274 4.529) 5.591 13.383 ( -4.993 -2.777 1.963) 6.041 ======================= Grid point 341 (115/240) ======================= q-point: ( 0.00 0.44 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.165 ( 0.000 22.780 25.439) 34.147 5.226 ( 0.000 19.080 30.354) 35.852 6.081 ( 0.000 -18.157 31.761) 36.585 6.142 ( 0.000 -22.273 39.917) 45.710 7.732 ( 0.000 47.243 22.522) 52.337 8.589 ( 0.000 -33.194 14.833) 36.357 9.679 ( 0.000 8.400 -8.268) 11.786 9.896 ( 0.000 -12.219 -7.441) 14.307 10.927 ( 0.000 8.260 2.627) 8.668 10.995 ( 0.000 1.823 10.117) 10.280 11.168 ( 0.000 7.416 -5.784) 9.405 11.291 ( 0.000 -4.989 -4.760) 6.895 11.558 ( 0.000 -2.750 -4.638) 5.392 11.577 ( 0.000 -4.663 -7.912) 9.184 12.135 ( 0.000 7.554 0.889) 7.606 12.257 ( 0.000 -3.461 -0.447) 3.489 13.748 ( 0.000 0.105 -12.367) 12.367 13.790 ( 0.000 -3.779 -13.293) 13.820 ======================= Grid point 342 (116/240) ======================= q-point: ( 0.09 0.44 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.131 ( 1.268 28.521 27.111) 39.371 5.406 ( 12.478 10.913 26.584) 31.329 6.121 ( 4.340 -17.073 34.259) 38.523 6.241 ( 8.627 -20.146 36.582) 42.644 7.770 ( 3.436 43.509 21.392) 48.605 8.558 ( -2.945 -30.257 13.458) 33.246 9.627 ( -5.192 5.792 -7.329) 10.688 9.783 ( -10.800 -8.511 -6.956) 15.410 10.689 ( -16.786 8.279 8.036) 20.369 10.792 ( -18.247 -1.067 7.073) 19.599 11.207 ( 5.380 1.858 -9.025) 10.670 11.270 ( 1.410 -4.865 -8.687) 10.056 11.745 ( 12.512 1.061 -3.093) 12.932 11.785 ( 13.074 -2.560 -3.625) 13.807 12.167 ( 3.208 7.145 -0.494) 7.848 12.276 ( 1.889 -2.984 -1.059) 3.688 13.725 ( -2.094 -0.000 -11.256) 11.450 13.760 ( -2.818 -3.246 -12.328) 13.056 ======================= Grid point 343 (117/240) ======================= q-point: ( 0.18 0.44 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.245 ( 9.641 31.900 24.980) 41.649 5.706 ( 15.916 0.307 23.442) 28.336 6.264 ( 9.150 -10.275 34.217) 36.880 6.474 ( 13.058 -18.207 33.598) 40.384 7.863 ( 5.071 33.831 18.247) 38.771 8.470 ( -5.301 -22.590 10.161) 25.331 9.433 ( -16.012 0.631 -4.879) 16.751 9.466 ( -17.106 -1.513 -5.279) 17.966 10.324 ( -16.424 5.424 8.053) 19.079 10.429 ( -15.028 -4.487 7.514) 17.391 11.327 ( 6.403 -0.028 -9.661) 11.590 11.367 ( 6.720 -4.084 -7.064) 10.571 11.968 ( 7.753 3.375 -2.405) 8.791 12.010 ( 8.138 -0.592 -3.249) 8.782 12.273 ( 6.650 4.729 -3.813) 9.007 12.341 ( 4.789 -2.146 -3.249) 6.172 13.664 ( -3.757 -0.545 -8.334) 9.158 13.676 ( -5.158 -1.679 -9.608) 11.034 ======================= Grid point 344 (118/240) ======================= q-point: ( 0.27 0.44 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.524 ( 16.867 30.716 21.456) 41.089 6.054 ( 17.180 -9.024 21.016) 28.605 6.489 ( 12.051 -0.989 31.866) 34.083 6.751 ( 12.456 -16.004 29.947) 36.167 7.953 ( 2.730 22.476 13.114) 26.165 8.345 ( -6.459 -12.842 6.877) 15.935 8.980 ( -23.687 3.358 -2.049) 24.012 9.085 ( -20.849 -5.017 -2.893) 21.639 10.064 ( -8.405 3.514 8.938) 12.762 10.171 ( -9.896 -6.589 8.747) 14.760 11.476 ( 7.570 0.536 -8.018) 11.039 11.520 ( 7.903 -3.936 -6.089) 10.725 12.059 ( 1.380 5.405 -2.758) 6.223 12.123 ( 2.454 -0.634 -4.548) 5.207 12.419 ( 7.575 3.688 -5.498) 10.061 12.487 ( 8.504 -2.604 -7.985) 11.952 13.548 ( -6.836 0.346 -5.044) 8.503 13.573 ( -5.143 -1.590 -5.125) 7.433 ======================= Grid point 345 (119/240) ======================= q-point: ( 0.36 0.44 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.930 ( 21.555 25.556 18.344) 38.134 6.411 ( 16.763 -13.718 20.886) 30.090 6.738 ( 10.820 4.003 28.777) 31.004 6.933 ( 3.162 -9.919 22.942) 25.193 7.947 ( -3.199 16.150 6.438) 17.677 8.214 ( -6.438 -1.704 4.734) 8.171 8.515 ( -19.139 -1.969 -0.087) 19.240 8.669 ( -17.074 -9.294 1.302) 19.483 9.949 ( -3.339 0.918 10.876) 11.414 10.010 ( -5.672 -4.961 10.770) 13.144 11.633 ( 7.475 1.935 -6.505) 10.096 11.693 ( 8.546 -4.039 -5.919) 11.153 12.038 ( -3.193 5.988 -3.622) 7.692 12.118 ( -2.615 -1.871 -4.662) 5.663 12.594 ( 8.908 4.264 -8.990) 13.355 12.669 ( 8.586 -2.330 -12.213) 15.110 13.398 ( -7.210 1.586 0.145) 7.384 13.451 ( -6.506 -2.821 -1.312) 7.212 ======================= Grid point 346 (120/240) ======================= q-point: ( 0.45 0.44 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.394 ( 21.942 17.447 18.716) 33.707 6.706 ( 5.763 -6.004 32.934) 33.970 6.830 ( -6.078 0.145 9.375) 11.174 6.889 ( -0.239 -4.359 18.179) 18.696 7.893 ( 0.378 16.497 3.366) 16.841 8.017 ( -10.846 16.638 2.498) 20.017 8.311 ( -0.223 -18.372 2.983) 18.614 8.408 ( -8.441 -16.199 4.783) 18.882 9.911 ( -0.429 -0.770 12.446) 12.477 9.929 ( -2.273 -2.571 12.474) 12.937 11.787 ( 7.188 3.667 -6.300) 10.238 11.863 ( 6.535 -3.593 -8.643) 11.415 11.942 ( -4.665 4.885 -1.232) 6.866 12.025 ( -6.005 -3.087 -3.988) 7.842 12.766 ( 6.647 4.308 -14.241) 16.296 12.810 ( 3.379 0.797 -17.064) 17.413 13.279 ( -2.896 -0.240 5.922) 6.596 13.316 ( -5.553 -3.202 3.654) 7.379 ======================= Grid point 396 (121/240) ======================= q-point: ( 0.00 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.640 ( 0.000 0.000 45.783) 45.783 4.507 ( 0.000 0.000 53.768) 53.768 6.096 ( 0.000 0.000 65.786) 65.786 8.321 ( 0.000 0.000 9.603) 9.603 8.655 ( 0.000 0.000 40.402) 40.402 9.040 ( 0.000 0.000 -10.113) 10.113 9.209 ( 0.000 0.000 -4.717) 4.717 10.075 ( 0.000 0.000 7.499) 7.499 10.149 ( 0.000 0.000 -4.812) 4.812 10.200 ( 0.000 0.000 -10.316) 10.316 10.846 ( 0.000 0.000 2.174) 2.174 11.302 ( 0.000 0.000 -8.410) 8.410 11.701 ( 0.000 0.000 -8.442) 8.442 11.890 ( 0.000 0.000 1.218) 1.218 12.128 ( 0.000 0.000 2.360) 2.360 12.184 ( 0.000 0.000 -5.585) 5.585 13.559 ( 0.000 0.000 -9.163) 9.163 13.873 ( 0.000 0.000 -12.501) 12.501 ======================= Grid point 397 (122/240) ======================= q-point: ( 0.09 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 415 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.795 ( 14.344 0.000 43.099) 45.423 4.337 ( -11.578 0.000 53.364) 54.606 6.422 ( 26.678 0.000 61.307) 66.860 8.342 ( 1.042 0.000 13.574) 13.614 8.632 ( -0.951 0.000 34.928) 34.941 8.922 ( -11.838 0.000 -9.189) 14.986 9.232 ( 0.567 0.000 -5.230) 5.261 9.798 ( -11.750 0.000 2.191) 11.952 10.220 ( 4.853 0.000 4.171) 6.399 10.514 ( 17.284 0.000 -14.036) 22.265 10.595 ( -16.885 0.000 0.986) 16.914 11.420 ( 4.857 0.000 -7.131) 8.628 11.762 ( 6.289 0.000 -6.927) 9.356 11.848 ( -3.286 0.000 0.995) 3.434 12.161 ( 2.291 0.000 0.091) 2.293 12.201 ( 1.623 0.000 -5.612) 5.842 13.537 ( -1.810 0.000 -7.093) 7.321 13.819 ( -4.983 0.000 -12.257) 13.231 ======================= Grid point 398 (123/240) ======================= q-point: ( 0.18 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 415 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.197 ( 0.479 0.000 46.063) 46.065 4.206 ( 24.282 0.000 36.646) 43.961 7.043 ( 30.442 0.000 53.605) 61.646 8.308 ( -5.140 0.000 26.681) 27.172 8.550 ( -22.821 0.000 -4.438) 23.249 8.668 ( 3.963 0.000 21.413) 21.777 9.139 ( -10.650 0.000 -11.721) 15.837 9.635 ( -4.794 0.000 3.376) 5.864 10.333 ( -5.604 0.000 5.580) 7.908 10.345 ( 6.454 0.000 5.829) 8.696 10.836 ( 13.125 0.000 -16.956) 21.442 11.437 ( -2.247 0.000 -7.379) 7.713 11.785 ( -2.130 0.000 -1.312) 2.502 11.925 ( 7.799 0.000 -4.868) 9.193 12.197 ( 1.061 0.000 -3.864) 4.007 12.247 ( 2.587 0.000 -6.203) 6.721 13.500 ( -1.365 0.000 -2.916) 3.220 13.682 ( -7.625 0.000 -11.408) 13.722 ======================= Grid point 399 (124/240) ======================= q-point: ( 0.27 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 415 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.398 ( 18.781 0.000 31.995) 37.100 4.770 ( 29.098 0.000 29.020) 41.096 7.620 ( 22.906 0.000 43.821) 49.447 8.023 ( -25.882 0.000 2.432) 25.996 8.085 ( -18.648 0.000 28.408) 33.982 8.651 ( -8.917 0.000 3.295) 9.506 8.967 ( 1.470 0.000 -0.351) 1.511 9.558 ( -3.344 0.000 4.718) 5.783 10.359 ( 6.040 0.000 10.569) 12.173 10.464 ( 4.655 0.000 8.492) 9.684 11.046 ( 6.869 0.000 -15.547) 16.996 11.357 ( -5.014 0.000 -7.259) 8.822 11.780 ( 2.049 0.000 -6.656) 6.965 12.062 ( 5.398 0.000 -3.759) 6.578 12.213 ( 0.816 0.000 -6.334) 6.387 12.290 ( 1.013 0.000 -8.578) 8.638 13.481 ( -0.685 0.000 -0.287) 0.743 13.527 ( -6.628 0.000 -9.636) 11.696 ======================= Grid point 400 (125/240) ======================= q-point: ( 0.36 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 415 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.946 ( 32.507 0.000 17.754) 37.039 5.392 ( 29.939 0.000 21.505) 36.862 7.398 ( -28.711 0.000 6.594) 29.459 7.499 ( -35.173 0.000 13.113) 37.538 8.071 ( 15.213 0.000 35.780) 38.880 8.493 ( -4.785 0.000 9.848) 10.949 9.091 ( 7.397 0.000 9.131) 11.751 9.480 ( -4.334 0.000 7.104) 8.322 10.508 ( 6.900 0.000 13.699) 15.339 10.541 ( 3.052 0.000 11.582) 11.977 11.128 ( 1.449 0.000 -11.544) 11.635 11.244 ( -5.405 0.000 -8.114) 9.749 11.870 ( 6.162 0.000 -12.754) 14.164 12.151 ( 2.893 0.000 -3.498) 4.539 12.238 ( 1.433 0.000 -6.390) 6.548 12.279 ( -1.798 0.000 -11.906) 12.041 13.425 ( -3.011 0.000 -7.010) 7.629 13.462 ( -1.309 0.000 -0.346) 1.354 ======================= Grid point 401 (126/240) ======================= q-point: ( 0.45 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 415 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.685 ( 35.742 0.000 8.253) 36.682 5.963 ( 20.090 0.000 12.997) 23.927 6.752 ( -30.571 0.000 9.473) 32.006 6.809 ( -25.931 0.000 11.403) 28.328 8.306 ( 7.622 0.000 27.538) 28.574 8.415 ( -3.667 0.000 19.440) 19.783 9.241 ( 6.874 0.000 10.175) 12.279 9.374 ( -5.798 0.000 9.245) 10.913 10.599 ( 2.242 0.000 14.934) 15.101 10.607 ( 2.106 0.000 16.183) 16.319 11.134 ( -0.122 0.000 -10.231) 10.232 11.154 ( -2.670 0.000 -9.980) 10.331 12.013 ( 7.038 0.000 -15.049) 16.613 12.141 ( -4.396 0.000 -11.641) 12.443 12.259 ( 0.439 0.000 -6.919) 6.933 12.262 ( 0.584 0.000 -5.390) 5.421 13.400 ( 0.415 0.000 -4.376) 4.396 13.427 ( -1.804 0.000 -2.062) 2.739 ======================= Grid point 407 (127/240) ======================= q-point: ( 0.00 0.11 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.972 ( 0.000 28.947 40.716) 49.957 4.620 ( 0.000 10.479 51.521) 52.576 6.222 ( 0.000 12.400 64.067) 65.256 8.103 ( 0.000 -18.658 12.472) 22.443 8.405 ( 0.000 -19.525 32.392) 37.822 9.185 ( 0.000 9.925 -1.082) 9.984 9.216 ( 0.000 1.145 -6.897) 6.992 10.121 ( 0.000 -5.300 -20.463) 21.138 10.270 ( 0.000 8.820 5.226) 10.252 10.280 ( 0.000 16.710 6.890) 18.075 10.869 ( 0.000 2.318 1.902) 2.998 11.321 ( 0.000 1.555 -7.411) 7.572 11.681 ( 0.000 -1.880 -7.868) 8.090 11.829 ( 0.000 -5.196 -0.958) 5.283 12.103 ( 0.000 -2.270 2.810) 3.612 12.205 ( 0.000 1.500 -3.709) 4.001 13.570 ( 0.000 0.717 -10.238) 10.263 13.830 ( 0.000 -4.003 -13.189) 13.783 ======================= Grid point 408 (128/240) ======================= q-point: ( 0.09 0.11 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.101 ( 11.931 26.501 38.752) 48.439 4.474 ( -9.706 13.271 50.977) 53.563 6.524 ( 25.027 10.059 59.801) 65.602 8.148 ( 3.749 -17.242 13.976) 22.509 8.387 ( -1.472 -18.555 30.482) 35.716 9.043 ( -11.226 6.932 -2.469) 13.423 9.252 ( -0.575 3.334 -6.695) 7.501 9.834 ( -14.003 0.494 -3.085) 14.348 10.298 ( 1.473 6.523 5.064) 8.388 10.553 ( 5.756 5.003 -6.998) 10.351 10.692 ( -2.301 8.398 -0.939) 8.757 11.418 ( 3.850 -0.431 -7.428) 8.378 11.723 ( 2.881 -3.401 -5.680) 7.220 11.842 ( 2.234 -0.868 -1.310) 2.731 12.080 ( -0.654 -3.974 0.022) 4.027 12.255 ( 3.413 1.897 -3.432) 5.198 13.548 ( -1.830 0.780 -8.393) 8.625 13.782 ( -4.387 -3.415 -12.729) 13.890 ======================= Grid point 409 (129/240) ======================= q-point: ( 0.18 0.11 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.315 ( 3.245 12.099 42.353) 44.167 4.500 ( 19.092 25.400 35.449) 47.606 7.111 ( 28.920 6.675 52.280) 60.117 8.199 ( -1.250 -10.265 24.659) 26.740 8.369 ( -0.435 -17.703 16.532) 24.226 8.710 ( -18.942 5.863 4.047) 20.238 9.151 ( -9.896 1.324 -11.613) 15.315 9.601 ( -8.741 -3.974 0.216) 9.605 10.248 ( -3.731 -0.892 4.682) 6.053 10.529 ( 3.334 8.970 8.230) 12.622 10.928 ( 12.200 8.273 -14.316) 20.548 11.434 ( -1.319 0.009 -8.214) 8.319 11.743 ( -0.136 -4.028 -3.479) 5.324 11.922 ( 3.580 -0.263 -2.879) 4.602 12.117 ( 4.287 -3.418 -3.194) 6.345 12.314 ( 1.960 2.483 -5.867) 6.666 13.508 ( -1.705 0.567 -4.599) 4.937 13.662 ( -6.609 -1.841 -11.166) 13.105 ======================= Grid point 410 (130/240) ======================= q-point: ( 0.27 0.11 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.521 ( 17.867 11.572 31.022) 37.623 4.996 ( 26.554 20.554 27.287) 43.269 7.658 ( 21.813 3.608 42.939) 48.297 8.025 ( -17.736 -3.016 21.501) 28.035 8.118 ( -22.082 5.481 9.036) 24.480 8.500 ( -4.063 -14.817 13.078) 20.176 8.923 ( -5.507 -1.350 -8.610) 10.310 9.478 ( -3.616 -8.293 2.945) 9.515 10.251 ( 3.196 -3.798 7.971) 9.390 10.611 ( 3.037 5.947 12.539) 14.206 11.118 ( 5.772 6.320 -14.489) 16.828 11.393 ( -2.235 4.185 -8.024) 9.322 11.763 ( 2.802 -1.926 -7.090) 7.863 11.985 ( 3.156 -5.122 -3.547) 6.984 12.215 ( 4.046 0.118 -5.691) 6.984 12.333 ( -0.143 2.513 -8.813) 9.165 13.475 ( -1.983 -0.532 -3.395) 3.967 13.534 ( -4.867 0.422 -7.013) 8.546 ======================= Grid point 411 (131/240) ======================= q-point: ( 0.36 0.11 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.042 ( 31.071 9.188 17.761) 36.950 5.572 ( 28.107 16.526 20.433) 38.479 7.453 ( -30.780 3.096 8.542) 32.093 7.554 ( -31.116 6.999 11.444) 33.885 8.060 ( 12.886 -1.015 34.144) 36.509 8.399 ( -3.919 -9.866 14.387) 17.880 8.992 ( 8.306 -6.654 6.075) 12.254 9.413 ( -3.248 -7.663 5.783) 10.135 10.340 ( 4.906 -7.010 9.848) 13.046 10.629 ( -1.364 -0.850 14.785) 14.872 11.189 ( 2.026 7.022 -11.407) 13.548 11.345 ( -2.448 8.225 -6.809) 10.955 11.864 ( 6.372 -0.569 -12.236) 13.808 12.060 ( 3.598 -6.120 -3.818) 8.061 12.265 ( 0.569 1.077 -9.616) 9.692 12.315 ( -1.168 2.633 -9.224) 9.663 13.419 ( -2.261 -0.383 -5.342) 5.814 13.474 ( -1.909 0.818 -1.439) 2.526 ======================= Grid point 412 (132/240) ======================= q-point: ( 0.45 0.11 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.757 ( 35.334 6.890 8.609) 37.014 6.105 ( 17.087 13.040 12.156) 24.693 6.780 ( -26.694 3.221 9.929) 28.662 6.929 ( -27.139 10.506 11.252) 31.201 8.250 ( 5.858 -5.038 26.665) 27.762 8.334 ( -2.940 -7.733 20.857) 22.438 9.176 ( 8.435 -5.375 9.277) 13.642 9.324 ( -5.623 -5.644 8.359) 11.547 10.449 ( 5.514 -8.592 11.724) 15.546 10.561 ( -4.785 -6.865 13.849) 16.181 11.233 ( 2.465 9.360 -8.185) 12.676 11.290 ( -2.831 9.640 -6.418) 11.922 12.002 ( 6.270 -1.050 -13.513) 14.933 12.094 ( -1.549 -4.100 -8.293) 9.380 12.262 ( 0.623 1.427 -10.789) 10.901 12.292 ( -1.439 1.666 -6.928) 7.269 13.403 ( 0.582 0.141 -3.373) 3.426 13.433 ( -1.961 0.364 -1.835) 2.710 ======================= Grid point 418 (133/240) ======================= q-point: ( 0.00 0.22 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.681 ( 0.000 35.253 33.258) 48.466 4.922 ( 0.000 17.758 45.712) 49.040 6.637 ( 0.000 27.689 57.781) 64.073 7.645 ( 0.000 -23.325 17.116) 28.932 7.930 ( 0.000 -25.093 30.602) 39.575 9.262 ( 0.000 3.167 -9.199) 9.729 9.355 ( 0.000 4.130 6.471) 7.677 10.000 ( 0.000 -4.894 -22.802) 23.322 10.482 ( 0.000 10.260 5.684) 11.729 10.647 ( 0.000 16.096 3.640) 16.503 10.949 ( 0.000 5.663 2.956) 6.388 11.348 ( 0.000 0.512 -5.459) 5.483 11.627 ( 0.000 -3.117 -6.154) 6.898 11.699 ( 0.000 -6.974 -4.185) 8.133 12.048 ( 0.000 -2.293 3.352) 4.062 12.234 ( 0.000 1.320 -1.459) 1.967 13.569 ( 0.000 -1.102 -12.168) 12.218 13.720 ( 0.000 -6.073 -14.739) 15.941 ======================= Grid point 419 (134/240) ======================= q-point: ( 0.09 0.22 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.683 ( -1.388 24.969 37.867) 45.379 4.934 ( 4.831 30.764 38.881) 49.815 6.859 ( 19.097 22.348 54.523) 61.942 7.703 ( 5.372 -23.530 16.698) 29.349 7.943 ( 1.156 -23.096 30.933) 38.622 9.135 ( -9.560 2.121 -2.267) 10.051 9.381 ( -1.898 6.533 -2.492) 7.246 9.778 ( -15.853 -4.125 -12.643) 20.693 10.452 ( -5.241 7.742 5.124) 10.661 10.692 ( -2.904 6.821 0.294) 7.419 10.914 ( 6.575 11.128 0.058) 12.926 11.388 ( 2.117 -2.799 -7.499) 8.280 11.640 ( 0.657 -3.790 -6.514) 7.565 11.812 ( 8.873 -1.731 -2.671) 9.427 12.027 ( -1.141 -0.980 2.077) 2.565 12.271 ( 2.921 0.055 -2.057) 3.573 13.552 ( -1.566 -0.767 -10.956) 11.094 13.689 ( -2.901 -5.205 -13.641) 14.885 ======================= Grid point 420 (135/240) ======================= q-point: ( 0.18 0.22 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.672 ( 2.984 21.466 37.743) 43.522 5.161 ( 15.716 35.068 29.916) 48.700 7.325 ( 23.378 13.558 47.840) 54.946 7.849 ( 7.940 -24.034 15.300) 29.577 7.968 ( 0.742 -17.041 31.771) 36.060 8.848 ( -19.127 5.478 2.050) 20.001 9.210 ( -12.453 4.740 -9.813) 16.548 9.478 ( -13.444 -7.018 -4.757) 15.894 10.271 ( -7.375 2.674 5.070) 9.340 10.674 ( 0.293 4.173 10.164) 10.991 11.097 ( 7.956 5.228 -10.247) 13.987 11.454 ( 4.963 0.995 -9.048) 10.368 11.650 ( 0.403 -2.165 -6.195) 6.575 11.923 ( 0.490 0.616 -1.120) 1.369 12.082 ( 7.049 -0.091 -2.499) 7.480 12.331 ( 2.389 -0.600 -4.757) 5.357 13.512 ( -2.137 -0.463 -8.326) 8.608 13.611 ( -4.133 -2.927 -10.286) 11.465 ======================= Grid point 421 (136/240) ======================= q-point: ( 0.27 0.22 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.865 ( 15.830 20.846 28.395) 38.618 5.553 ( 21.296 30.699 24.098) 44.460 7.759 ( 16.781 4.383 39.069) 42.746 7.912 ( -9.087 -6.406 25.477) 27.797 7.999 ( 5.406 -22.766 15.035) 27.813 8.366 ( -25.096 9.158 9.978) 28.517 8.939 ( -11.043 2.036 -10.845) 15.611 9.244 ( -7.348 -12.486 0.037) 14.488 10.207 ( 0.078 -1.059 7.778) 7.851 10.639 ( -3.994 -3.063 11.889) 12.910 11.239 ( 6.129 3.939 -10.813) 13.039 11.563 ( 2.932 11.285 -8.589) 14.482 11.681 ( 4.417 -5.662 -6.820) 9.903 11.926 ( 0.811 0.255 -3.239) 3.348 12.220 ( 5.203 0.510 -6.145) 8.068 12.362 ( 0.589 0.204 -8.266) 8.289 13.461 ( -2.782 -0.811 -6.101) 6.754 13.535 ( -2.893 -0.500 -5.246) 6.011 ======================= Grid point 422 (137/240) ======================= q-point: ( 0.36 0.22 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.321 ( 27.348 17.289 17.394) 36.734 6.029 ( 23.944 25.813 18.618) 39.828 7.485 ( -29.281 0.003 9.966) 30.931 7.797 ( -26.281 14.876 9.665) 31.707 8.021 ( 5.631 -6.589 30.806) 32.002 8.090 ( 2.769 -14.290 20.953) 25.513 8.893 ( 5.490 -2.908 3.066) 6.928 9.156 ( -2.056 -15.892 3.556) 16.414 10.233 ( 1.966 -3.828 9.260) 10.211 10.524 ( -6.469 -7.713 11.431) 15.232 11.353 ( 4.762 6.597 -8.057) 11.450 11.557 ( -2.008 11.394 -5.634) 12.868 11.829 ( 7.849 -3.900 -8.636) 12.304 11.963 ( 2.424 -1.210 -5.960) 6.546 12.291 ( 1.787 1.571 -10.490) 10.757 12.359 ( -0.737 1.543 -10.230) 10.372 13.410 ( -1.654 -0.540 -3.116) 3.569 13.483 ( -2.350 -0.100 -2.201) 3.221 ======================= Grid point 423 (138/240) ======================= q-point: ( 0.45 0.22 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.965 ( 33.164 12.809 9.074) 36.691 6.465 ( 6.525 20.160 10.325) 23.572 6.884 ( -15.533 6.533 10.628) 19.923 7.218 ( -27.202 16.372 11.811) 33.875 8.101 ( 2.312 -11.771 24.409) 27.197 8.125 ( 0.180 -8.246 23.015) 24.448 9.036 ( 6.191 -8.111 7.981) 12.954 9.121 ( -2.187 -13.543 6.573) 15.211 10.289 ( 3.683 -6.426 10.245) 12.642 10.390 ( -5.912 -8.330 10.867) 14.914 11.439 ( 3.533 8.827 -5.765) 11.119 11.505 ( -2.869 10.308 -4.977) 11.801 11.964 ( 4.475 -3.370 -8.495) 10.176 12.003 ( 0.633 -3.089 -7.505) 8.141 12.312 ( 0.748 3.151 -13.084) 13.479 12.335 ( -1.391 2.698 -11.298) 11.699 13.401 ( 0.743 -0.457 -1.096) 1.401 13.434 ( -2.233 -0.387 -1.005) 2.479 ======================= Grid point 429 (139/240) ======================= q-point: ( 0.00 0.33 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.328 ( 0.000 20.359 38.038) 43.144 5.342 ( 0.000 27.311 29.939) 40.524 7.080 ( 0.000 -13.344 32.875) 35.480 7.390 ( 0.000 -25.897 31.929) 41.111 7.452 ( 0.000 32.014 36.190) 48.318 9.289 ( 0.000 -10.440 10.701) 14.950 9.349 ( 0.000 5.282 -10.279) 11.556 9.916 ( 0.000 -5.388 -16.059) 16.939 10.683 ( 0.000 9.510 1.244) 9.591 10.889 ( 0.000 7.387 -4.870) 8.848 11.110 ( 0.000 8.473 9.020) 12.375 11.327 ( 0.000 -2.649 -3.497) 4.387 11.547 ( 0.000 -7.123 -6.270) 9.490 11.561 ( 0.000 -3.115 -3.174) 4.447 12.046 ( 0.000 2.732 2.216) 3.518 12.259 ( 0.000 0.864 -0.586) 1.044 13.523 ( 0.000 -2.938 -13.714) 14.025 13.593 ( 0.000 -5.717 -15.924) 16.919 ======================= Grid point 430 (140/240) ======================= q-point: ( 0.09 0.33 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.188 ( -4.204 24.469 35.020) 42.928 5.563 ( 12.301 26.095 30.619) 42.069 7.152 ( 5.973 -18.344 29.428) 35.188 7.379 ( 2.180 -11.080 33.279) 35.143 7.592 ( 10.081 17.434 35.553) 40.861 9.127 ( -10.402 -4.560 3.341) 11.839 9.422 ( 1.457 -1.123 -3.476) 3.933 9.731 ( -16.099 -1.694 -12.728) 20.593 10.622 ( -8.835 8.903 3.232) 12.952 10.809 ( -6.430 4.611 2.484) 8.293 11.066 ( 0.111 2.240 -1.384) 2.635 11.283 ( 0.213 -7.426 -4.974) 8.940 11.613 ( 7.041 1.767 -7.471) 10.417 11.775 ( 11.705 -1.838 -2.149) 12.041 12.051 ( 0.796 3.604 1.592) 4.019 12.273 ( 1.277 0.112 -1.112) 1.697 13.515 ( -0.808 -2.437 -13.069) 13.319 13.578 ( -1.354 -5.046 -14.153) 15.087 ======================= Grid point 431 (141/240) ======================= q-point: ( 0.18 0.33 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.182 ( 4.053 26.740 31.872) 41.801 5.846 ( 14.896 28.040 26.613) 41.430 7.284 ( 6.342 -25.312 23.036) 34.808 7.504 ( 8.952 -12.366 34.019) 37.288 7.825 ( 11.256 15.942 33.604) 38.859 8.881 ( -13.329 -3.014 4.147) 14.281 9.326 ( -19.901 3.811 -6.677) 21.334 9.347 ( -10.592 -3.591 -6.275) 12.824 10.357 ( -11.873 5.412 5.684) 14.232 10.684 ( -7.185 -2.840 10.424) 12.975 11.129 ( 5.858 -0.710 -9.992) 11.605 11.368 ( 6.605 -7.590 -6.604) 12.035 11.751 ( 5.372 8.392 -7.732) 12.613 11.943 ( 3.516 0.877 -2.368) 4.329 12.113 ( 5.825 3.271 -2.108) 7.005 12.309 ( 2.035 -1.121 -3.196) 3.951 13.489 ( -1.746 -1.506 -11.054) 11.292 13.544 ( -1.742 -3.366 -9.628) 10.347 ======================= Grid point 432 (142/240) ======================= q-point: ( 0.27 0.33 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.367 ( 13.751 26.786 25.042) 39.162 6.184 ( 17.564 27.363 22.284) 39.418 7.417 ( 5.993 -26.795 18.945) 33.358 7.671 ( 4.331 -12.777 31.217) 34.007 8.001 ( 4.435 11.106 26.247) 28.843 8.563 ( -17.335 6.422 9.791) 20.919 8.939 ( -14.841 -4.154 -6.124) 16.583 9.058 ( -14.513 -2.006 -2.900) 14.936 10.204 ( -3.440 0.899 8.577) 9.285 10.514 ( -8.420 -7.838 9.749) 15.078 11.281 ( 7.970 0.698 -9.304) 12.271 11.523 ( 7.808 -7.677 -6.770) 12.874 11.821 ( 1.220 10.700 -6.462) 12.559 11.979 ( 1.194 3.702 -4.181) 5.711 12.242 ( 5.494 1.759 -6.854) 8.958 12.351 ( 1.860 -0.969 -7.247) 7.544 13.443 ( -2.438 -0.739 -6.452) 6.936 13.509 ( -1.758 -1.947 -5.525) 6.116 ======================= Grid point 433 (143/240) ======================= q-point: ( 0.36 0.33 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.747 ( 22.317 23.091 16.612) 36.155 6.577 ( 20.120 24.539 18.325) 36.644 7.391 ( -15.510 -12.388 5.225) 20.526 7.668 ( 1.971 -13.361 33.030) 35.684 8.045 ( 0.601 1.877 22.589) 22.674 8.133 ( -23.328 15.637 8.091) 29.226 8.769 ( -2.385 -15.416 0.511) 15.608 8.862 ( -3.734 -5.792 5.148) 8.602 10.172 ( -0.233 -1.891 9.668) 9.854 10.354 ( -6.654 -7.782 9.721) 14.118 11.439 ( 7.007 2.181 -8.075) 10.912 11.671 ( 5.122 -5.250 -7.099) 10.208 11.821 ( 0.207 8.308 -3.566) 9.043 12.000 ( 0.410 2.943 -6.224) 6.897 12.333 ( 3.321 2.386 -10.483) 11.252 12.385 ( 1.429 1.118 -12.517) 12.648 13.398 ( -1.663 -0.505 -1.266) 2.150 13.465 ( -2.428 -1.588 -2.348) 3.732 ======================= Grid point 434 (144/240) ======================= q-point: ( 0.45 0.33 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.276 ( 27.756 16.498 9.118) 33.552 6.854 ( -22.435 13.088 5.892) 26.634 7.060 ( 16.944 11.724 14.610) 25.259 7.531 ( -22.168 8.247 20.778) 31.483 7.872 ( 4.290 -3.693 15.642) 16.635 7.996 ( -5.207 -3.761 21.176) 22.129 8.779 ( 2.541 -18.155 5.204) 19.056 8.829 ( -1.518 -12.292 7.619) 14.541 10.186 ( 1.616 -3.474 10.204) 10.899 10.243 ( -3.978 -5.455 10.159) 12.198 11.572 ( 5.733 3.985 -6.898) 9.815 11.674 ( -3.627 4.225 -6.813) 8.799 11.891 ( 5.130 -1.318 -3.592) 6.400 11.978 ( -2.737 -0.226 -5.330) 5.996 12.386 ( 1.790 3.777 -14.066) 14.674 12.404 ( 0.124 3.549 -15.623) 16.022 13.383 ( 0.408 -1.058 1.347) 1.761 13.414 ( -2.268 -1.526 0.417) 2.766 ======================= Grid point 440 (145/240) ======================= q-point: ( 0.00 0.44 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.719 ( 0.000 14.966 29.550) 33.124 5.780 ( 0.000 11.871 26.324) 28.877 6.760 ( 0.000 -8.379 34.343) 35.351 6.898 ( 0.000 -19.149 35.204) 40.075 8.268 ( 0.000 38.266 30.262) 48.787 8.932 ( 0.000 -24.303 18.221) 30.375 9.494 ( 0.000 8.937 -10.281) 13.622 9.721 ( 0.000 -11.996 -9.609) 15.371 10.887 ( 0.000 9.123 -6.316) 11.096 10.985 ( 0.000 1.047 -10.354) 10.407 11.214 ( 0.000 0.896 9.353) 9.395 11.252 ( 0.000 -3.628 0.616) 3.680 11.454 ( 0.000 -0.285 -4.163) 4.173 11.498 ( 0.000 -2.990 -0.966) 3.142 12.149 ( 0.000 6.058 0.465) 6.076 12.247 ( 0.000 -2.597 -0.334) 2.619 13.474 ( 0.000 -1.041 -15.042) 15.078 13.497 ( 0.000 -3.161 -15.967) 16.277 ======================= Grid point 441 (146/240) ======================= q-point: ( 0.09 0.44 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.684 ( 0.202 21.525 28.384) 35.623 5.921 ( 9.941 4.194 25.583) 27.765 6.803 ( 3.980 -6.966 33.435) 34.384 6.969 ( 6.574 -18.152 34.598) 39.620 8.278 ( 0.892 34.040 28.542) 44.432 8.865 ( -6.041 -20.853 15.805) 26.854 9.463 ( -3.380 5.566 -8.744) 10.902 9.622 ( -9.220 -8.224 -8.336) 14.904 10.828 ( -13.056 10.132 1.508) 16.595 10.904 ( -12.558 4.263 4.650) 14.053 11.031 ( -2.785 -3.811 -8.666) 9.868 11.098 ( 1.335 -9.387 -4.015) 10.296 11.676 ( 12.583 3.225 -3.574) 13.473 11.733 ( 12.852 -2.267 -1.844) 13.180 12.162 ( 1.265 5.972 -0.092) 6.105 12.255 ( 0.779 -2.454 -0.827) 2.704 13.473 ( -0.144 -0.926 -14.106) 14.137 13.493 ( -0.391 -2.796 -14.345) 14.620 ======================= Grid point 442 (147/240) ======================= q-point: ( 0.18 0.44 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.754 ( 6.569 26.946 26.042) 38.045 6.164 ( 13.137 -4.380 22.838) 26.708 6.916 ( 6.607 -1.951 30.587) 31.353 7.152 ( 10.340 -17.429 32.575) 38.365 8.295 ( 0.301 23.458 23.607) 33.282 8.701 ( -9.092 -14.388 11.436) 20.505 9.313 ( -12.761 1.549 -6.518) 14.413 9.363 ( -14.247 -1.645 -3.705) 14.812 10.481 ( -15.390 6.000 6.672) 17.815 10.595 ( -14.079 -4.969 8.549) 17.204 11.124 ( 7.619 1.433 -9.761) 12.465 11.211 ( 7.317 -6.584 -7.642) 12.462 11.890 ( 7.572 4.391 -5.349) 10.258 11.943 ( 6.993 -1.074 -3.810) 8.036 12.207 ( 3.179 4.810 -2.522) 6.293 12.281 ( 1.691 -2.076 -2.570) 3.712 13.464 ( -0.819 -0.437 -11.288) 11.326 13.482 ( -0.586 -2.166 -10.263) 10.505 ======================= Grid point 443 (148/240) ======================= q-point: ( 0.27 0.44 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.955 ( 12.507 28.708 21.752) 38.128 6.458 ( 14.789 -11.307 19.775) 27.159 7.071 ( 8.045 4.072 25.668) 27.206 7.363 ( 8.890 -16.349 29.114) 34.554 8.262 ( -4.128 13.057 16.130) 21.159 8.513 ( -8.468 -9.857 9.283) 15.970 8.948 ( -20.106 5.210 -0.154) 20.771 9.041 ( -16.800 -2.380 -0.387) 16.972 10.249 ( -6.994 3.481 9.069) 11.969 10.354 ( -8.863 -6.718 8.979) 14.294 11.300 ( 8.771 1.837 -8.917) 12.642 11.378 ( 8.432 -5.671 -7.668) 12.730 11.986 ( 1.654 4.955 -5.121) 7.315 12.031 ( 1.933 0.505 -4.661) 5.071 12.290 ( 4.493 2.455 -7.119) 8.769 12.329 ( 2.982 -1.223 -6.723) 7.455 13.438 ( -1.715 0.404 -6.189) 6.435 13.464 ( -1.317 -2.000 -6.039) 6.496 ======================= Grid point 444 (149/240) ======================= q-point: ( 0.36 0.44 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.264 ( 16.744 25.836 15.557) 34.494 6.763 ( 13.580 -16.889 15.173) 26.455 7.230 ( 6.136 10.238 19.132) 22.550 7.478 ( 1.601 -9.441 27.484) 29.105 8.135 ( -7.022 7.547 12.465) 16.176 8.337 ( -9.490 -6.249 8.106) 13.958 8.536 ( -16.514 4.913 2.714) 17.442 8.733 ( -11.700 -8.434 5.781) 15.538 10.162 ( -2.034 1.086 10.133) 10.392 10.221 ( -4.187 -4.666 9.893) 11.713 11.477 ( 8.074 2.189 -8.480) 11.911 11.550 ( 7.769 -4.962 -7.825) 12.092 11.974 ( -2.210 5.247 -3.386) 6.624 12.033 ( -1.716 -0.430 -4.197) 4.554 12.382 ( 4.176 2.000 -11.453) 12.354 12.402 ( 3.726 0.175 -13.134) 13.654 13.397 ( -1.991 0.619 -0.802) 2.234 13.425 ( -2.281 -1.934 -1.696) 3.438 ======================= Grid point 445 (150/240) ======================= q-point: ( 0.45 0.44 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.629 ( 17.458 16.601 7.618) 25.267 6.905 ( -4.723 -7.372 3.252) 9.339 7.322 ( 6.632 9.746 25.238) 27.856 7.470 ( -3.191 -6.212 31.847) 32.604 7.999 ( -3.270 9.138 7.326) 12.160 8.095 ( -10.846 10.707 6.011) 16.384 8.412 ( 2.873 -13.156 7.723) 15.523 8.537 ( -7.839 -15.108 8.229) 18.905 10.145 ( 0.180 -0.455 10.639) 10.651 10.164 ( -1.650 -2.265 10.595) 10.959 11.626 ( 5.688 1.891 -8.824) 10.667 11.671 ( 2.466 -2.354 -9.348) 9.950 11.929 ( -0.732 3.013 -1.318) 3.369 11.971 ( -3.622 -0.898 -2.380) 4.426 12.454 ( 2.250 2.215 -15.866) 16.177 12.462 ( 1.511 1.495 -16.933) 17.066 13.367 ( -0.581 -0.236 2.732) 2.803 13.380 ( -1.722 -1.390 2.086) 3.041 ======================= Grid point 495 (151/240) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.555 ( 0.000 0.000 45.865) 45.865 5.541 ( 0.000 0.000 49.390) 49.390 7.331 ( 0.000 0.000 57.715) 57.715 8.447 ( 0.000 0.000 1.234) 1.234 8.713 ( 0.000 0.000 -23.242) 23.242 9.175 ( 0.000 0.000 2.166) 2.166 9.401 ( 0.000 0.000 33.128) 33.128 9.860 ( 0.000 0.000 -11.924) 11.924 10.234 ( 0.000 0.000 8.407) 8.407 10.262 ( 0.000 0.000 4.967) 4.967 10.831 ( 0.000 0.000 -3.527) 3.527 11.125 ( 0.000 0.000 -9.087) 9.087 11.511 ( 0.000 0.000 -10.349) 10.349 11.911 ( 0.000 0.000 0.203) 0.203 12.084 ( 0.000 0.000 -4.141) 4.141 12.144 ( 0.000 0.000 -0.687) 0.687 13.367 ( 0.000 0.000 -9.579) 9.579 13.624 ( 0.000 0.000 -12.148) 12.148 ======================= Grid point 496 (152/240) ======================= q-point: ( 0.09 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 415 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.662 ( 10.018 0.000 43.717) 44.850 5.372 ( -13.167 0.000 49.920) 51.627 7.570 ( 19.946 0.000 53.250) 56.863 8.500 ( 4.818 0.000 1.429) 5.025 8.623 ( -8.608 0.000 -21.211) 22.891 9.093 ( -7.067 0.000 3.711) 7.983 9.387 ( -3.428 0.000 26.920) 27.137 9.784 ( -5.087 0.000 -3.588) 6.225 10.287 ( 5.061 0.000 1.949) 5.423 10.391 ( 9.880 0.000 2.725) 10.249 10.591 ( -12.976 0.000 -0.894) 13.007 11.276 ( 5.312 0.000 -6.932) 8.733 11.587 ( 7.887 0.000 -10.695) 13.288 11.862 ( -4.195 0.000 0.144) 4.197 12.099 ( 1.288 0.000 -4.404) 4.589 12.139 ( -0.688 0.000 -2.351) 2.450 13.378 ( 1.045 0.000 -8.350) 8.415 13.576 ( -4.381 0.000 -11.769) 12.558 ======================= Grid point 497 (153/240) ======================= q-point: ( 0.18 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 415 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.955 ( 17.568 0.000 38.132) 41.985 5.123 ( -8.517 0.000 46.128) 46.907 8.028 ( 20.825 0.000 42.444) 47.277 8.368 ( -14.386 0.000 -12.201) 18.863 8.623 ( 5.786 0.000 -0.145) 5.787 8.849 ( -18.453 0.000 -1.874) 18.548 9.247 ( -6.635 0.000 24.838) 25.709 9.700 ( -2.673 0.000 2.512) 3.669 10.421 ( 7.046 0.000 -0.811) 7.092 10.457 ( 0.543 0.000 6.596) 6.619 10.616 ( 11.145 0.000 -1.359) 11.228 11.301 ( -1.522 0.000 -5.562) 5.766 11.760 ( -5.110 0.000 -1.343) 5.283 11.785 ( 9.423 0.000 -9.280) 13.225 12.114 ( -1.376 0.000 -4.529) 4.733 12.124 ( 0.674 0.000 -5.967) 6.005 13.404 ( 1.211 0.000 -6.399) 6.512 13.459 ( -6.334 0.000 -10.686) 12.423 ======================= Grid point 498 (154/240) ======================= q-point: ( 0.27 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 415 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.077 ( 4.831 0.000 35.358) 35.686 5.370 ( 21.684 0.000 30.735) 37.614 7.938 ( -20.546 0.000 -6.580) 21.574 8.263 ( -33.371 0.000 -14.090) 36.224 8.486 ( 16.393 0.000 37.216) 40.666 8.752 ( 3.797 0.000 15.439) 15.899 9.212 ( 2.990 0.000 18.923) 19.158 9.664 ( -1.192 0.000 5.465) 5.594 10.557 ( 5.868 0.000 -3.027) 6.602 10.561 ( 7.933 0.000 8.560) 11.671 10.837 ( 9.523 0.000 -0.203) 9.525 11.239 ( -4.247 0.000 -3.545) 5.532 11.670 ( -3.059 0.000 -4.676) 5.588 11.957 ( 7.117 0.000 -6.743) 9.804 12.098 ( 0.187 0.000 -5.271) 5.274 12.105 ( -2.763 0.000 -9.520) 9.913 13.337 ( -4.813 0.000 -9.279) 10.453 13.417 ( -0.232 0.000 -5.865) 5.869 ======================= Grid point 499 (155/240) ======================= q-point: ( 0.36 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 415 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.330 ( 19.117 0.000 20.551) 28.068 5.834 ( 22.065 0.000 22.319) 31.385 7.478 ( -22.887 0.000 1.084) 22.912 7.518 ( -36.539 0.000 -8.795) 37.582 8.748 ( 8.410 0.000 30.950) 32.072 8.809 ( 2.069 0.000 19.542) 19.651 9.327 ( 6.862 0.000 13.666) 15.292 9.635 ( -1.931 0.000 8.117) 8.343 10.675 ( 5.896 0.000 -3.047) 6.637 10.742 ( 8.722 0.000 6.907) 11.126 10.985 ( 4.137 0.000 3.083) 5.159 11.128 ( -6.357 0.000 -0.821) 6.410 11.648 ( 1.236 0.000 -9.416) 9.496 11.994 ( -5.911 0.000 -12.596) 13.914 12.099 ( 4.746 0.000 -5.086) 6.957 12.127 ( 2.302 0.000 -4.836) 5.356 13.270 ( -1.520 0.000 -8.519) 8.654 13.389 ( -2.381 0.000 -6.735) 7.144 ======================= Grid point 500 (156/240) ======================= q-point: ( 0.45 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 415 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.833 ( 27.248 0.000 6.800) 28.083 6.194 ( 4.982 0.000 9.212) 10.473 6.865 ( -17.851 0.000 3.485) 18.187 7.013 ( -20.432 0.000 8.736) 22.221 8.846 ( 1.290 0.000 22.283) 22.320 8.847 ( 1.703 0.000 25.668) 25.725 9.467 ( 6.124 0.000 11.942) 13.421 9.574 ( -4.062 0.000 10.429) 11.192 10.815 ( 7.438 0.000 -2.511) 7.851 10.903 ( 6.093 0.000 1.152) 6.201 10.980 ( -7.327 0.000 4.761) 8.738 11.002 ( -2.241 0.000 6.469) 6.847 11.720 ( 5.278 0.000 -13.579) 14.569 11.852 ( -7.027 0.000 -14.951) 16.519 12.173 ( 1.889 0.000 -3.233) 3.744 12.174 ( 1.619 0.000 -3.662) 4.004 13.273 ( 1.599 0.000 -8.494) 8.643 13.327 ( -3.229 0.000 -7.953) 8.583 ======================= Grid point 506 (157/240) ======================= q-point: ( 0.00 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.802 ( 0.000 22.041 42.382) 47.770 5.617 ( 0.000 7.049 47.862) 48.378 7.426 ( 0.000 9.388 56.311) 57.088 8.319 ( 0.000 -12.015 7.298) 14.057 8.676 ( 0.000 -6.294 -10.436) 12.187 9.110 ( 0.000 -3.721 -2.741) 4.622 9.331 ( 0.000 -1.721 17.409) 17.494 9.791 ( 0.000 -6.946 -10.078) 12.240 10.388 ( 0.000 10.319 6.079) 11.977 10.424 ( 0.000 14.829 7.380) 16.564 10.845 ( 0.000 1.848 -4.238) 4.624 11.171 ( 0.000 3.744 -7.186) 8.103 11.508 ( 0.000 -0.186 -9.239) 9.241 11.808 ( 0.000 -7.348 -1.163) 7.440 12.128 ( 0.000 -1.503 -0.250) 1.523 12.153 ( 0.000 4.314 -1.616) 4.606 13.356 ( 0.000 -1.186 -10.826) 10.890 13.566 ( 0.000 -5.294 -12.834) 13.883 ======================= Grid point 507 (158/240) ======================= q-point: ( 0.09 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.894 ( 8.564 20.579 40.540) 46.264 5.469 ( -11.441 9.334 48.282) 50.489 7.645 ( 18.459 7.395 51.981) 55.655 8.377 ( 5.422 -11.842 7.478) 15.019 8.616 ( -5.978 -3.229 -11.450) 13.314 9.025 ( -7.683 -3.578 -1.999) 8.708 9.306 ( -3.395 -3.902 16.893) 17.667 9.723 ( -5.774 -6.189 -5.572) 10.133 10.373 ( -1.780 5.839 2.037) 6.435 10.531 ( 8.039 12.158 4.912) 15.381 10.691 ( -5.959 9.110 0.059) 10.886 11.270 ( 3.500 -0.621 -6.724) 7.606 11.570 ( 5.211 -1.902 -9.557) 11.050 11.818 ( 1.020 -3.316 -1.313) 3.710 12.063 ( -2.998 -1.300 -1.324) 3.526 12.199 ( 1.619 3.168 -2.627) 4.423 13.365 ( 0.867 -1.350 -9.561) 9.694 13.528 ( -3.469 -4.390 -12.389) 13.594 ======================= Grid point 508 (159/240) ======================= q-point: ( 0.18 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.115 ( 8.348 12.442 37.677) 40.546 5.286 ( -0.186 17.268 42.631) 45.996 8.074 ( 19.733 4.267 41.837) 46.453 8.409 ( -12.296 2.092 -9.713) 15.808 8.537 ( 8.047 -10.325 10.339) 16.681 8.787 ( -16.140 -2.571 -9.455) 18.881 9.161 ( -9.461 -5.722 21.472) 24.151 9.597 ( -4.662 -8.898 -0.538) 10.060 10.332 ( 0.218 -1.071 3.670) 3.829 10.711 ( 7.940 11.207 9.426) 16.658 10.722 ( 7.049 12.125 -5.723) 15.148 11.282 ( -1.334 -1.456 -6.062) 6.375 11.646 ( 1.057 -6.945 -6.643) 9.669 11.848 ( 1.631 2.385 -4.157) 5.063 12.044 ( 1.332 -2.260 -4.037) 4.814 12.208 ( -0.652 3.492 -4.788) 5.962 13.381 ( -0.072 -2.196 -7.846) 8.148 13.443 ( -3.675 -1.429 -10.580) 11.291 ======================= Grid point 509 (160/240) ======================= q-point: ( 0.27 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.174 ( 5.284 9.269 33.779) 35.424 5.567 ( 19.374 17.985 29.634) 39.712 8.017 ( -20.232 6.626 -5.950) 22.105 8.248 ( -28.472 -1.506 -9.808) 30.151 8.493 ( 11.051 -0.426 34.185) 35.929 8.745 ( 8.179 0.139 12.821) 15.208 9.036 ( -0.208 -13.863 20.163) 24.470 9.548 ( -0.693 -10.902 3.835) 11.577 10.391 ( 4.538 -4.216 5.582) 8.338 10.859 ( 6.099 10.792 -9.608) 15.684 10.877 ( 6.209 6.278 12.935) 15.661 11.244 ( -1.655 1.762 -5.746) 6.234 11.636 ( -0.884 -3.375 -5.990) 6.931 11.896 ( 3.309 -3.441 -5.335) 7.159 12.074 ( -0.165 -0.532 -8.393) 8.411 12.186 ( -0.673 3.926 -5.590) 6.864 13.330 ( -3.163 -0.629 -8.723) 9.300 13.417 ( -0.343 -0.117 -6.790) 6.799 ======================= Grid point 510 (161/240) ======================= q-point: ( 0.36 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.421 ( 18.380 8.651 20.055) 28.546 5.993 ( 20.618 14.751 21.363) 33.153 7.498 ( -31.348 1.220 -4.931) 31.757 7.614 ( -26.447 9.372 -1.927) 28.124 8.676 ( 5.734 -4.969 25.887) 26.976 8.824 ( 0.443 -1.673 25.865) 25.923 9.176 ( 10.725 -11.139 11.574) 19.315 9.541 ( -0.583 -9.663 6.727) 11.789 10.497 ( 5.452 -7.067 4.929) 10.196 10.885 ( -3.186 -7.373 1.639) 8.198 11.013 ( 6.432 14.394 3.559) 16.163 11.229 ( -0.266 7.727 -3.816) 8.622 11.645 ( 2.181 -0.161 -9.464) 9.713 11.962 ( -0.811 -4.472 -7.326) 8.621 12.033 ( 0.666 -0.674 -10.006) 10.050 12.196 ( 0.812 2.686 -4.393) 5.212 13.287 ( -0.804 1.446 -7.653) 7.830 13.394 ( -1.944 0.358 -6.703) 6.989 ======================= Grid point 511 (162/240) ======================= q-point: ( 0.45 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.909 ( 26.860 7.158 6.836) 28.626 6.313 ( 1.069 10.881 7.719) 13.383 6.915 ( -13.224 4.827 5.065) 14.960 7.124 ( -21.166 10.180 8.358) 24.930 8.761 ( 3.000 -6.126 23.720) 24.681 8.809 ( -1.640 -5.583 24.924) 25.594 9.381 ( 8.080 -6.997 10.718) 15.136 9.502 ( -3.597 -7.379 9.128) 12.276 10.623 ( 6.728 -9.699 4.132) 12.506 10.770 ( -6.932 -10.613 3.636) 13.188 11.132 ( 4.758 12.581 1.590) 13.545 11.206 ( -2.266 10.294 -0.443) 10.550 11.726 ( 5.297 0.692 -12.941) 14.000 11.853 ( -6.478 -0.145 -13.656) 15.115 12.123 ( 4.680 -2.517 -4.401) 6.900 12.191 ( -1.642 -0.103 -3.840) 4.177 13.296 ( 1.504 1.982 -7.351) 7.761 13.342 ( -2.685 1.324 -7.161) 7.762 ======================= Grid point 517 (163/240) ======================= q-point: ( 0.00 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.367 ( 0.000 29.324 35.551) 46.084 5.820 ( 0.000 11.932 43.650) 45.251 7.738 ( 0.000 20.853 51.528) 55.587 7.992 ( 0.000 -17.765 16.767) 24.428 8.388 ( 0.000 -19.629 13.085) 23.590 9.078 ( 0.000 0.677 -8.782) 8.808 9.439 ( 0.000 9.718 -9.715) 13.741 9.602 ( 0.000 -9.670 -3.484) 10.278 10.605 ( 0.000 8.854 4.898) 10.118 10.679 ( 0.000 6.413 -1.464) 6.578 10.971 ( 0.000 11.789 0.081) 11.790 11.248 ( 0.000 3.005 -3.085) 4.306 11.507 ( 0.000 0.231 -6.048) 6.052 11.647 ( 0.000 -7.779 -0.691) 7.810 12.087 ( 0.000 -2.053 0.601) 2.140 12.228 ( 0.000 2.765 0.657) 2.842 13.310 ( 0.000 -3.253 -13.585) 13.969 13.423 ( 0.000 -7.871 -14.684) 16.660 ======================= Grid point 518 (164/240) ======================= q-point: ( 0.09 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.401 ( 2.428 24.801 35.328) 43.233 5.765 ( -3.101 19.032 42.550) 46.715 7.887 ( 12.834 15.596 46.676) 50.859 8.043 ( 4.680 -18.460 16.950) 25.495 8.400 ( 0.866 -16.304 12.143) 20.348 9.002 ( -7.090 0.892 -9.187) 11.639 9.351 ( -8.248 6.664 -7.628) 13.062 9.559 ( -4.521 -7.517 -0.675) 8.798 10.481 ( -8.476 4.474 -1.708) 9.735 10.778 ( 6.465 9.136 6.072) 12.733 10.932 ( -1.304 11.850 0.971) 11.960 11.256 ( 0.497 0.016 -4.132) 4.162 11.501 ( -0.054 -4.339 -7.092) 8.315 11.763 ( 8.152 -1.655 -2.246) 8.616 12.048 ( -2.700 -0.184 0.186) 2.713 12.248 ( 1.163 1.607 -0.442) 2.033 13.315 ( 0.383 -3.537 -12.447) 12.945 13.412 ( -0.852 -6.200 -13.846) 15.194 ======================= Grid point 519 (165/240) ======================= q-point: ( 0.18 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.417 ( -0.596 16.909 36.348) 40.093 5.806 ( 8.089 29.503 34.605) 46.189 8.151 ( 6.572 -19.388 15.748) 25.829 8.204 ( 13.396 4.801 35.939) 38.654 8.394 ( -3.228 -7.108 6.759) 10.326 8.804 ( -9.714 3.410 -7.736) 12.878 9.122 ( -13.662 2.856 5.678) 15.068 9.400 ( -9.227 -8.166 -1.034) 12.365 10.346 ( -3.051 1.990 2.258) 4.285 10.893 ( 0.855 5.440 8.826) 10.403 10.957 ( 5.760 6.090 -1.984) 8.614 11.287 ( 3.135 3.118 -6.379) 7.762 11.508 ( 0.789 -4.594 -7.698) 9.000 11.875 ( 0.967 0.368 -3.734) 3.875 12.031 ( 2.087 0.995 -2.487) 3.396 12.257 ( -0.355 1.281 -2.612) 2.930 13.319 ( -0.143 -3.433 -10.479) 11.028 13.400 ( -0.013 -2.713 -11.026) 11.355 ======================= Grid point 520 (166/240) ======================= q-point: ( 0.27 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.454 ( 5.665 17.288 30.199) 35.255 6.061 ( 15.217 27.635 26.661) 41.305 8.084 ( -21.602 -8.252 -2.312) 23.240 8.200 ( -8.318 -0.587 1.606) 8.492 8.437 ( 7.410 -3.343 22.524) 23.946 8.788 ( 3.826 1.153 1.454) 4.252 8.812 ( -8.330 -1.116 29.963) 31.119 9.269 ( -2.798 -13.826 2.824) 14.387 10.343 ( 1.750 -0.959 5.494) 5.845 10.832 ( -5.297 -5.946 4.258) 9.030 11.109 ( 7.306 6.674 1.135) 9.960 11.382 ( 4.795 10.794 -8.357) 14.468 11.542 ( 2.975 -4.622 -7.151) 9.020 11.860 ( -0.745 0.130 -3.740) 3.815 12.072 ( 0.395 0.561 -7.874) 7.904 12.243 ( -0.676 1.540 -3.846) 4.198 13.314 ( -0.095 -0.832 -8.147) 8.189 13.406 ( 0.203 -1.064 -8.024) 8.097 ======================= Grid point 521 (167/240) ======================= q-point: ( 0.36 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.683 ( 16.347 16.113 18.637) 29.567 6.409 ( 17.336 23.883 19.114) 35.161 7.511 ( -29.921 -0.736 -4.930) 30.334 7.873 ( -21.216 14.179 0.267) 25.519 8.556 ( 4.034 -8.099 20.756) 22.642 8.645 ( -3.134 -12.252 29.146) 31.772 9.027 ( 11.030 -3.534 10.217) 15.445 9.258 ( 0.882 -15.594 7.038) 17.132 10.389 ( 2.488 -3.651 6.117) 7.546 10.698 ( -7.084 -9.830 4.707) 12.998 11.247 ( 5.894 6.311 -1.250) 8.725 11.437 ( 0.551 12.141 -5.553) 13.362 11.642 ( 5.718 -0.800 -8.982) 10.678 11.864 ( 0.578 -2.826 -4.834) 5.630 12.055 ( -0.702 1.961 -10.943) 11.140 12.227 ( -1.245 0.469 -4.456) 4.651 13.320 ( 0.669 1.446 -5.802) 6.017 13.399 ( -0.886 0.045 -6.258) 6.321 ======================= Grid point 522 (168/240) ======================= q-point: ( 0.45 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.121 ( 24.949 12.889 6.806) 28.895 6.606 ( -11.546 15.751 3.270) 19.801 7.067 ( 1.434 9.849 9.104) 13.488 7.409 ( -21.933 16.338 7.758) 28.429 8.606 ( 1.046 -9.599 22.948) 24.897 8.617 ( -0.405 -11.025 25.758) 28.021 9.208 ( 5.911 -9.855 8.592) 14.349 9.271 ( -0.513 -13.761 8.441) 16.152 10.452 ( 3.791 -6.578 5.604) 9.436 10.556 ( -6.186 -9.348 5.027) 12.285 11.353 ( 4.233 7.461 -2.267) 8.873 11.420 ( -2.080 9.857 -2.946) 10.496 11.751 ( 4.701 1.598 -11.001) 12.070 11.837 ( -3.286 -0.887 -9.451) 10.045 12.094 ( 4.077 0.106 -7.581) 8.609 12.179 ( -3.423 -0.703 -5.416) 6.446 13.341 ( 1.314 2.049 -4.793) 5.376 13.372 ( -1.553 1.303 -5.147) 5.532 ======================= Grid point 528 (169/240) ======================= q-point: ( 0.00 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.934 ( 0.000 23.680 29.945) 38.176 6.089 ( 0.000 13.136 37.513) 39.746 7.633 ( 0.000 -15.479 24.355) 28.858 7.941 ( 0.000 -21.824 22.774) 31.542 8.278 ( 0.000 29.339 42.000) 51.232 9.134 ( 0.000 4.932 -10.418) 11.527 9.362 ( 0.000 -10.414 -12.660) 16.393 9.669 ( 0.000 6.894 0.809) 6.941 10.714 ( 0.000 1.442 -0.088) 1.445 10.734 ( 0.000 0.664 -10.749) 10.769 11.248 ( 0.000 12.207 3.748) 12.770 11.285 ( 0.000 0.703 1.448) 1.610 11.491 ( 0.000 -7.028 1.724) 7.237 11.519 ( 0.000 0.690 -1.605) 1.747 12.071 ( 0.000 1.331 0.267) 1.358 12.267 ( 0.000 0.826 1.409) 1.633 13.224 ( 0.000 -4.601 -16.246) 16.885 13.265 ( 0.000 -6.733 -16.664) 17.973 ======================= Grid point 529 (170/240) ======================= q-point: ( 0.09 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.865 ( -3.943 20.174 32.621) 38.557 6.200 ( 8.192 19.459 33.228) 39.368 7.654 ( 1.642 -16.880 22.548) 28.214 7.971 ( 3.587 -18.311 24.207) 30.564 8.348 ( 5.598 21.985 36.442) 42.927 9.046 ( -7.519 2.820 -8.431) 11.644 9.320 ( -4.835 -6.584 -14.702) 16.819 9.596 ( -6.948 6.263 5.760) 10.985 10.570 ( -8.090 4.312 -6.673) 11.339 10.865 ( 6.597 -1.003 -3.625) 7.594 11.068 ( -9.617 1.508 6.592) 11.757 11.274 ( -4.753 -2.115 3.267) 6.143 11.471 ( 6.063 4.858 -5.883) 9.745 11.738 ( 9.688 -1.116 -1.737) 9.906 12.070 ( 0.068 2.740 0.287) 2.756 12.269 ( 0.142 0.349 0.817) 0.899 13.227 ( 0.554 -4.288 -15.400) 15.995 13.287 ( 1.800 -5.619 -15.147) 16.256 ======================= Grid point 530 (171/240) ======================= q-point: ( 0.18 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.818 ( -0.068 21.157 31.438) 37.894 6.396 ( 10.531 24.087 28.699) 38.920 7.694 ( 2.216 -20.393 18.649) 27.723 8.089 ( 6.520 -15.564 23.273) 28.747 8.437 ( 0.681 10.115 19.916) 22.348 8.874 ( -6.970 1.380 -2.767) 7.625 9.161 ( -9.439 0.450 -5.204) 10.788 9.369 ( -14.952 4.969 7.781) 17.573 10.415 ( -5.586 4.742 -0.214) 7.331 10.852 ( -9.036 -6.818 0.056) 11.320 11.023 ( 6.397 0.623 5.359) 8.368 11.260 ( 3.540 -6.290 -3.625) 8.077 11.587 ( 4.655 9.796 -7.807) 13.364 11.874 ( 3.212 -0.292 -4.485) 5.524 12.083 ( 1.187 3.826 -1.080) 4.149 12.268 ( -0.332 -0.128 -0.825) 0.898 13.253 ( 1.857 -2.622 -12.346) 12.757 13.330 ( 2.202 -3.840 -11.922) 12.718 ======================= Grid point 531 (172/240) ======================= q-point: ( 0.27 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.878 ( 6.092 22.906 25.771) 35.013 6.639 ( 12.828 25.261 23.435) 36.768 7.710 ( -3.601 -21.432 10.656) 24.204 8.129 ( -4.532 -8.816 10.762) 14.631 8.404 ( 0.944 0.781 11.988) 12.050 8.795 ( -4.011 -5.379 -3.668) 7.646 8.903 ( -16.410 8.306 21.700) 28.446 9.094 ( -5.999 0.043 7.701) 9.762 10.349 ( -1.310 1.554 5.383) 5.754 10.664 ( -8.608 -8.973 3.970) 13.052 11.161 ( 6.719 -0.329 -1.425) 6.876 11.390 ( 7.834 -6.931 -5.903) 12.011 11.663 ( 2.737 11.424 -8.226) 14.341 11.897 ( -0.195 2.682 -4.633) 5.357 12.103 ( 0.397 2.463 -5.984) 6.483 12.255 ( -1.007 -0.301 -2.834) 3.023 13.298 ( 2.316 -0.589 -8.057) 8.404 13.371 ( 1.583 -2.170 -8.283) 8.708 ======================= Grid point 532 (173/240) ======================= q-point: ( 0.36 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.079 ( 13.254 21.486 16.534) 30.178 6.933 ( 15.226 24.600 17.328) 33.723 7.423 ( -21.419 -8.417 -1.554) 23.066 8.085 ( -1.932 -0.495 7.658) 7.913 8.332 ( -11.818 -3.469 10.378) 16.106 8.550 ( -6.054 1.620 26.937) 27.657 8.818 ( 2.288 -16.688 5.229) 17.637 9.053 ( -0.688 -4.235 13.795) 14.447 10.339 ( 0.051 -1.217 6.692) 6.802 10.506 ( -6.349 -7.876 5.045) 11.305 11.303 ( 6.858 0.570 -5.035) 8.527 11.537 ( 4.717 -5.885 -6.036) 9.660 11.711 ( 2.596 10.177 -6.800) 12.512 11.888 ( -0.586 3.636 -5.145) 6.327 12.103 ( 0.030 2.542 -10.130) 10.444 12.224 ( -2.004 -0.603 -5.238) 5.640 13.342 ( 1.831 0.719 -4.246) 4.680 13.392 ( 0.422 -0.728 -4.978) 5.048 ======================= Grid point 533 (174/240) ======================= q-point: ( 0.45 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.428 ( 20.000 15.905 6.447) 26.354 6.891 ( -23.211 9.521 -0.863) 25.103 7.334 ( 18.547 15.869 12.727) 27.529 7.768 ( -21.786 17.093 6.818) 28.518 8.319 ( 6.001 -14.463 22.377) 27.312 8.447 ( -5.644 -7.274 22.320) 24.145 8.913 ( 5.521 -16.484 8.604) 19.396 9.012 ( -3.541 -11.881 10.727) 16.394 10.352 ( 1.370 -3.028 6.163) 7.002 10.402 ( -3.618 -5.090 5.500) 8.321 11.441 ( 6.150 1.645 -5.867) 8.658 11.545 ( -3.220 0.677 -5.784) 6.655 11.793 ( 4.451 3.567 -6.211) 8.433 11.864 ( -2.092 3.033 -5.948) 6.997 12.121 ( 1.816 2.010 -10.737) 11.073 12.172 ( -2.785 0.128 -8.185) 8.647 13.373 ( 1.139 1.001 -2.256) 2.718 13.391 ( -0.505 0.418 -2.652) 2.732 ======================= Grid point 539 (175/240) ======================= q-point: ( 0.00 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.306 ( 0.000 10.332 26.578) 28.516 6.322 ( 0.000 7.482 30.275) 31.186 7.410 ( 0.000 -3.769 30.249) 30.483 7.538 ( 0.000 -14.980 28.797) 32.460 8.843 ( 0.000 21.252 20.475) 29.511 9.146 ( 0.000 -10.701 -3.717) 11.328 9.321 ( 0.000 14.299 -1.260) 14.355 9.640 ( 0.000 -10.915 7.277) 13.118 10.714 ( 0.000 0.146 -10.185) 10.186 10.731 ( 0.000 -0.849 -14.634) 14.658 11.300 ( 0.000 1.424 4.371) 4.597 11.363 ( 0.000 -4.676 3.072) 5.595 11.442 ( 0.000 6.096 5.200) 8.013 11.517 ( 0.000 -1.412 2.332) 2.726 12.150 ( 0.000 5.459 -0.482) 5.481 12.248 ( 0.000 -3.010 0.496) 3.050 13.147 ( 0.000 -2.010 -17.731) 17.844 13.159 ( 0.000 -3.093 -17.698) 17.966 ======================= Grid point 540 (176/240) ======================= q-point: ( 0.09 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.252 ( -1.022 16.102 28.173) 32.466 6.442 ( 7.532 1.006 26.683) 27.744 7.431 ( 1.860 -1.594 29.082) 29.185 7.600 ( 5.573 -15.207 28.506) 32.786 8.790 ( -5.031 16.726 14.996) 23.021 9.025 ( -9.550 -6.795 -3.683) 12.285 9.337 ( -0.291 10.702 1.159) 10.769 9.589 ( -4.920 -8.299 9.201) 13.332 10.670 ( -3.603 5.313 -12.233) 13.815 10.784 ( 2.012 -5.350 -13.042) 14.240 11.088 ( -10.924 1.872 10.504) 15.270 11.170 ( -8.995 -5.602 6.638) 12.504 11.616 ( 9.165 6.227 -2.156) 11.288 11.704 ( 9.458 -2.519 -1.122) 9.852 12.160 ( 0.840 5.217 -0.102) 5.285 12.249 ( 0.063 -2.671 0.355) 2.696 13.165 ( 1.861 -1.165 -16.579) 16.724 13.189 ( 2.546 -3.322 -16.187) 16.720 ======================= Grid point 541 (177/240) ======================= q-point: ( 0.18 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.276 ( 3.363 21.804 25.971) 34.077 6.626 ( 9.993 -6.351 23.422) 26.244 7.476 ( 2.129 3.992 25.544) 25.941 7.741 ( 7.041 -16.706 26.132) 31.805 8.642 ( -8.765 8.883 4.223) 13.174 8.805 ( -10.549 -6.651 -3.122) 12.856 9.279 ( -5.309 9.278 8.631) 13.739 9.422 ( -11.555 -2.279 10.612) 15.853 10.538 ( -7.912 6.751 -2.082) 10.607 10.691 ( -9.889 -7.864 -2.036) 12.798 11.025 ( 4.342 1.371 2.991) 5.448 11.114 ( 3.235 -6.623 -0.775) 7.412 11.769 ( 5.551 6.577 -6.280) 10.654 11.855 ( 5.095 -2.034 -4.876) 7.340 12.175 ( 0.332 4.472 -0.758) 4.548 12.247 ( -0.364 -2.168 -0.642) 2.291 13.222 ( 3.441 -0.050 -12.929) 13.379 13.254 ( 3.511 -2.966 -12.567) 13.381 ======================= Grid point 542 (178/240) ======================= q-point: ( 0.27 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.388 ( 7.116 25.253 21.405) 33.860 6.849 ( 10.914 -12.940 19.359) 25.716 7.506 ( 0.458 10.013 17.972) 20.579 7.848 ( 2.495 -16.982 18.431) 25.186 8.471 ( -6.043 5.213 3.248) 8.617 8.616 ( -7.441 -8.637 -1.107) 11.454 9.084 ( -16.615 6.842 14.775) 23.263 9.145 ( -10.880 1.124 11.814) 16.100 10.402 ( -4.646 3.386 5.570) 8.005 10.499 ( -7.500 -6.294 4.691) 10.857 11.158 ( 7.536 1.341 -4.243) 8.752 11.241 ( 7.742 -6.342 -5.121) 11.242 11.853 ( 2.663 6.346 -7.598) 10.251 11.925 ( 1.865 -0.718 -6.091) 6.411 12.171 ( -0.617 3.587 -4.194) 5.553 12.232 ( -1.133 -1.996 -3.128) 3.879 13.296 ( 3.380 0.555 -7.986) 8.689 13.324 ( 2.972 -2.037 -7.996) 8.770 ======================= Grid point 543 (179/240) ======================= q-point: ( 0.36 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.558 ( 8.881 23.820 13.890) 28.969 7.029 ( 3.803 -19.114 11.218) 22.486 7.510 ( 2.190 20.671 10.103) 23.112 7.888 ( 3.706 -14.115 12.741) 19.373 8.365 ( -7.947 2.829 7.133) 11.047 8.500 ( -4.275 -11.321 6.837) 13.899 8.715 ( -14.174 11.367 17.292) 25.082 8.932 ( -9.825 -8.351 14.200) 19.181 10.338 ( -1.782 1.110 7.154) 7.455 10.386 ( -3.546 -3.713 6.259) 8.095 11.321 ( 7.678 1.938 -6.688) 10.365 11.402 ( 7.005 -5.767 -6.563) 11.198 11.882 ( 0.165 5.600 -6.019) 8.223 11.939 ( -0.516 0.191 -5.432) 5.460 12.159 ( -0.304 2.663 -9.122) 9.507 12.203 ( -1.417 -1.485 -7.093) 7.384 13.355 ( 2.172 0.633 -3.427) 4.106 13.372 ( 1.608 -1.014 -3.645) 4.111 ======================= Grid point 544 (180/240) ======================= q-point: ( 0.45 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.751 ( 9.667 13.999 4.984) 17.727 6.953 ( -8.823 -3.937 1.507) 9.779 7.695 ( 14.623 17.259 12.802) 25.992 7.997 ( -2.847 -8.547 18.906) 20.943 8.118 ( -4.637 7.477 4.387) 9.831 8.306 ( -11.894 -7.363 12.763) 18.936 8.651 ( 3.571 -4.680 16.835) 17.835 8.758 ( -6.598 -11.369 14.516) 19.583 10.321 ( 0.030 -0.161 6.679) 6.681 10.336 ( -1.479 -1.678 6.404) 6.783 11.460 ( 5.103 0.992 -7.437) 9.073 11.501 ( 1.692 -2.899 -7.450) 8.171 11.879 ( 0.316 3.305 -3.853) 5.086 11.909 ( -2.052 0.550 -4.106) 4.623 12.162 ( 0.549 1.610 -12.139) 12.258 12.178 ( -0.982 0.045 -11.126) 11.169 13.386 ( 0.851 0.359 -0.690) 1.153 13.392 ( 0.297 -0.188 -0.805) 0.878 ======================= Grid point 594 (181/240) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.467 ( 0.000 0.000 45.338) 45.338 6.453 ( 0.000 0.000 40.961) 40.961 8.136 ( 0.000 0.000 -32.825) 32.825 8.334 ( 0.000 0.000 -12.325) 12.325 8.391 ( 0.000 0.000 48.338) 48.338 9.295 ( 0.000 0.000 8.681) 8.681 9.693 ( 0.000 0.000 -5.701) 5.701 9.893 ( 0.000 0.000 12.855) 12.855 10.362 ( 0.000 0.000 4.909) 4.909 10.412 ( 0.000 0.000 9.454) 9.454 10.720 ( 0.000 0.000 -7.006) 7.006 10.958 ( 0.000 0.000 -7.109) 7.109 11.328 ( 0.000 0.000 -5.668) 5.668 11.866 ( 0.000 0.000 -5.488) 5.488 12.026 ( 0.000 0.000 -1.612) 1.612 12.108 ( 0.000 0.000 -2.585) 2.585 13.205 ( 0.000 0.000 -5.838) 5.838 13.400 ( 0.000 0.000 -10.024) 10.024 ======================= Grid point 595 (182/240) ======================= q-point: ( 0.09 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 415 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.533 ( 6.239 0.000 43.373) 43.820 6.307 ( -12.505 0.000 42.830) 44.618 8.075 ( -5.318 0.000 -30.001) 30.468 8.353 ( 0.952 0.000 -15.469) 15.498 8.547 ( 12.852 0.000 41.634) 43.573 9.207 ( -8.093 0.000 8.270) 11.571 9.700 ( 0.647 0.000 -3.879) 3.933 9.813 ( -7.164 0.000 11.502) 13.551 10.355 ( 0.726 0.000 4.806) 4.861 10.513 ( 8.032 0.000 8.054) 11.374 10.584 ( -5.053 0.000 0.239) 5.059 11.166 ( 10.551 0.000 -4.414) 11.437 11.359 ( 4.385 0.000 -9.715) 10.659 11.831 ( -3.457 0.000 -4.130) 5.386 12.030 ( 0.135 0.000 -2.480) 2.483 12.073 ( -2.885 0.000 -3.772) 4.749 13.228 ( 1.883 0.000 -6.028) 6.316 13.362 ( -3.476 0.000 -9.382) 10.006 ======================= Grid point 596 (183/240) ======================= q-point: ( 0.18 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 415 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.718 ( 11.159 0.000 37.982) 39.587 6.014 ( -13.877 0.000 42.436) 44.647 7.923 ( -9.120 0.000 -25.217) 26.816 8.277 ( -11.688 0.000 -25.204) 27.782 8.849 ( 14.803 0.000 32.351) 35.577 9.038 ( -4.509 0.000 12.420) 13.213 9.656 ( -6.442 0.000 14.055) 15.461 9.719 ( 1.119 0.000 -0.507) 1.228 10.390 ( 2.234 0.000 0.778) 2.366 10.566 ( 2.365 0.000 2.980) 3.804 10.727 ( 12.112 0.000 9.200) 15.210 11.261 ( 0.926 0.000 3.050) 3.187 11.556 ( 11.918 0.000 -13.519) 18.022 11.726 ( -6.280 0.000 -2.355) 6.707 12.014 ( -2.094 0.000 -4.914) 5.342 12.015 ( -2.107 0.000 -5.251) 5.658 13.265 ( 1.272 0.000 -6.871) 6.988 13.269 ( -5.038 0.000 -7.934) 9.398 ======================= Grid point 597 (184/240) ======================= q-point: ( 0.27 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 415 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.786 ( -6.913 0.000 35.132) 35.806 5.982 ( 13.677 0.000 30.054) 33.019 7.700 ( -12.080 0.000 -16.587) 20.519 7.843 ( -27.192 0.000 -24.905) 36.874 9.070 ( 5.506 0.000 14.831) 15.820 9.121 ( 10.532 0.000 24.991) 27.120 9.570 ( -1.567 0.000 14.867) 14.949 9.747 ( 1.622 0.000 2.212) 2.743 10.441 ( 2.770 0.000 -3.937) 4.814 10.640 ( 3.943 0.000 -1.362) 4.172 10.989 ( 12.164 0.000 11.662) 16.852 11.268 ( 0.124 0.000 6.747) 6.748 11.591 ( -6.039 0.000 -3.112) 6.793 11.791 ( 10.091 0.000 -9.965) 14.182 11.929 ( -5.774 0.000 -7.497) 9.463 11.998 ( 0.572 0.000 -4.996) 5.028 13.168 ( -4.367 0.000 -7.182) 8.405 13.267 ( -1.287 0.000 -8.451) 8.549 ======================= Grid point 598 (185/240) ======================= q-point: ( 0.36 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 415 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.756 ( 4.366 0.000 21.801) 22.234 6.255 ( 11.091 0.000 18.711) 21.752 7.260 ( -25.971 0.000 -14.610) 29.799 7.430 ( -13.663 0.000 -6.004) 14.924 9.186 ( 4.701 0.000 17.158) 17.791 9.270 ( 3.827 0.000 20.685) 21.036 9.595 ( 3.638 0.000 12.013) 12.551 9.778 ( 0.914 0.000 5.282) 5.360 10.514 ( 4.456 0.000 -7.984) 9.144 10.705 ( 1.788 0.000 -7.693) 7.898 11.197 ( 7.181 0.000 14.046) 15.775 11.275 ( 0.619 0.000 11.847) 11.863 11.496 ( -2.721 0.000 -5.730) 6.343 11.756 ( -8.637 0.000 -9.996) 13.210 11.999 ( 7.933 0.000 -5.265) 9.521 12.041 ( 3.385 0.000 -3.925) 5.183 13.094 ( -2.562 0.000 -8.489) 8.867 13.211 ( -3.830 0.000 -10.327) 11.015 ======================= Grid point 599 (186/240) ======================= q-point: ( 0.45 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 415 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.964 ( 14.944 0.000 6.529) 16.308 6.291 ( -11.335 0.000 0.098) 11.336 6.953 ( 0.865 0.000 6.015) 6.077 7.145 ( -13.129 0.000 4.141) 13.766 9.260 ( 2.617 0.000 18.411) 18.596 9.297 ( -0.710 0.000 18.768) 18.781 9.692 ( 4.805 0.000 9.932) 11.034 9.768 ( -2.138 0.000 8.302) 8.573 10.620 ( 5.113 0.000 -10.939) 12.075 10.701 ( -2.235 0.000 -11.466) 11.682 11.284 ( 1.630 0.000 15.937) 16.020 11.290 ( 0.586 0.000 15.802) 15.812 11.490 ( 2.228 0.000 -9.067) 9.337 11.586 ( -6.879 0.000 -10.706) 12.726 12.114 ( 2.696 0.000 -2.338) 3.568 12.117 ( 2.870 0.000 -2.425) 3.757 13.072 ( 0.695 0.000 -10.904) 10.926 13.124 ( -3.938 0.000 -11.633) 12.281 ======================= Grid point 605 (187/240) ======================= q-point: ( 0.00 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.655 ( 0.000 16.900 42.812) 46.027 6.503 ( 0.000 4.633 39.958) 40.225 8.217 ( 0.000 6.730 -30.388) 31.124 8.308 ( 0.000 -2.591 -7.967) 8.378 8.459 ( 0.000 6.482 45.584) 46.043 9.157 ( 0.000 -10.181 7.607) 12.709 9.513 ( 0.000 -14.495 -1.020) 14.531 9.820 ( 0.000 -5.434 8.912) 10.438 10.461 ( 0.000 7.051 -0.564) 7.073 10.561 ( 0.000 8.180 4.967) 9.570 10.728 ( 0.000 4.309 -5.414) 6.919 11.066 ( 0.000 9.131 -3.301) 9.709 11.350 ( 0.000 1.952 -4.100) 4.541 11.776 ( 0.000 -5.921 -2.515) 6.433 12.101 ( 0.000 -0.650 -2.063) 2.163 12.120 ( 0.000 6.229 -2.271) 6.631 13.165 ( 0.000 -3.796 -7.373) 8.293 13.331 ( 0.000 -6.435 -10.461) 12.282 ======================= Grid point 606 (188/240) ======================= q-point: ( 0.09 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.711 ( 5.183 15.834 40.965) 44.224 6.376 ( -10.861 6.637 41.700) 43.599 8.159 ( -5.013 7.221 -28.101) 29.443 8.343 ( 2.433 -1.278 -12.184) 12.491 8.582 ( 10.256 3.083 38.895) 40.342 9.068 ( -7.987 -10.128 8.282) 15.329 9.532 ( 1.548 -13.611 1.063) 13.740 9.754 ( -6.314 -4.513 8.503) 11.512 10.396 ( -2.702 1.386 0.222) 3.045 10.649 ( 4.361 13.185 6.049) 15.148 10.693 ( 1.412 7.184 -1.102) 7.404 11.190 ( 7.203 2.723 -1.697) 7.885 11.369 ( 2.566 0.867 -7.683) 8.146 11.779 ( 0.092 -3.479 -2.950) 4.562 12.037 ( -4.098 0.324 -1.212) 4.285 12.136 ( -0.048 4.927 -3.889) 6.277 13.189 ( 2.019 -3.667 -7.326) 8.437 13.302 ( -2.608 -5.568 -9.918) 11.669 ======================= Grid point 607 (189/240) ======================= q-point: ( 0.18 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.851 ( 6.767 11.113 36.162) 38.431 6.134 ( -9.565 12.196 41.118) 43.942 8.014 ( -8.905 7.912 -23.958) 26.756 8.303 ( -10.657 2.461 -23.520) 25.939 8.802 ( 7.897 -10.455 18.497) 22.667 8.940 ( 1.950 -2.146 23.479) 23.657 9.558 ( -1.373 -9.587 11.505) 15.038 9.604 ( -4.490 -7.058 4.903) 9.696 10.399 ( 2.438 -1.291 3.198) 4.224 10.684 ( 1.978 12.100 0.544) 12.273 10.849 ( 9.830 8.082 3.477) 13.192 11.266 ( 0.979 0.807 6.092) 6.222 11.468 ( 5.132 -6.157 -11.133) 13.718 11.766 ( -1.278 2.021 -4.127) 4.770 11.966 ( -2.344 -0.517 -3.366) 4.134 12.117 ( -1.531 5.286 -4.611) 7.180 13.220 ( -1.261 -3.833 -7.463) 8.484 13.247 ( -0.491 -2.388 -8.798) 9.129 ======================= Grid point 608 (190/240) ======================= q-point: ( 0.27 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.846 ( -4.506 6.230 32.849) 33.736 6.165 ( 10.421 16.344 29.906) 35.638 7.781 ( -15.065 5.983 -17.238) 23.662 7.891 ( -23.683 5.527 -21.852) 32.695 8.947 ( 7.852 -11.723 12.030) 18.542 9.125 ( 10.736 -0.377 21.719) 24.230 9.448 ( -4.918 -7.873 17.786) 20.063 9.623 ( 2.201 -10.713 3.670) 11.536 10.462 ( 3.042 -0.744 1.899) 3.662 10.732 ( 2.111 8.284 -3.799) 9.355 11.058 ( 9.424 4.989 3.840) 11.333 11.277 ( 0.619 1.775 10.732) 10.895 11.516 ( -0.677 -6.443 -6.171) 8.947 11.777 ( 3.402 -0.258 -6.442) 7.290 11.907 ( -4.475 -0.080 -7.595) 8.816 12.098 ( 0.412 5.817 -3.604) 6.856 13.164 ( -2.524 -0.396 -7.351) 7.783 13.254 ( -0.432 -1.183 -8.920) 9.008 ======================= Grid point 609 (191/240) ======================= q-point: ( 0.36 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.833 ( 4.433 7.361 20.907) 22.604 6.397 ( 9.407 13.024 17.712) 23.913 7.290 ( -24.437 2.766 -12.665) 27.663 7.544 ( -14.070 10.393 -6.090) 18.522 9.093 ( 5.599 -7.739 16.535) 19.096 9.297 ( 1.991 0.737 18.754) 18.874 9.413 ( 4.881 -14.329 11.371) 18.932 9.667 ( 1.570 -9.860 5.376) 11.339 10.522 ( 3.013 -0.995 -1.365) 3.454 10.749 ( -0.900 2.531 -7.490) 7.957 11.213 ( 5.171 1.485 4.173) 6.808 11.297 ( 1.150 3.018 14.184) 14.547 11.491 ( -0.448 -0.449 -5.511) 5.547 11.766 ( -7.167 0.651 -9.418) 11.853 11.906 ( 7.034 -3.702 -5.015) 9.398 12.125 ( 1.491 3.447 -2.711) 4.632 13.126 ( -1.127 2.721 -7.967) 8.494 13.221 ( -2.530 0.901 -9.857) 10.217 ======================= Grid point 610 (192/240) ======================= q-point: ( 0.45 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.039 ( 14.804 7.006 6.351) 17.566 6.380 ( -13.678 8.131 -1.039) 15.947 7.036 ( 3.513 7.785 7.423) 11.316 7.252 ( -13.559 9.918 4.128) 17.299 9.186 ( 3.710 -6.322 18.482) 19.882 9.258 ( -3.192 -4.999 19.075) 19.976 9.571 ( 7.017 -9.712 7.404) 14.084 9.667 ( -2.039 -9.051 6.741) 11.468 10.598 ( 4.342 -2.754 -4.866) 7.079 10.692 ( -4.163 -2.168 -7.542) 8.883 11.284 ( 2.083 1.031 6.037) 6.469 11.310 ( -0.299 2.654 11.237) 11.550 11.520 ( 3.239 2.415 -6.320) 7.501 11.620 ( -6.181 2.677 -8.092) 10.529 12.052 ( 5.948 -3.500 -3.005) 7.527 12.131 ( -1.519 -0.668 -2.216) 2.769 13.122 ( 0.865 4.266 -9.419) 10.376 13.162 ( -2.764 3.277 -10.229) 11.091 ======================= Grid point 616 (193/240) ======================= q-point: ( 0.00 0.22 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.095 ( 0.000 23.114 37.042) 43.662 6.634 ( 0.000 7.503 36.981) 37.735 8.210 ( 0.000 -7.006 2.616) 7.479 8.338 ( 0.000 2.332 -18.398) 18.545 8.655 ( 0.000 10.916 34.617) 36.297 9.002 ( 0.000 -1.595 8.030) 8.187 9.199 ( 0.000 -13.553 -4.863) 14.399 9.734 ( 0.000 -1.423 7.769) 7.898 10.560 ( 0.000 -3.961 -9.842) 10.609 10.589 ( 0.000 4.447 -7.600) 8.805 10.999 ( 0.000 15.990 3.071) 16.282 11.279 ( 0.000 10.123 3.421) 10.685 11.401 ( 0.000 2.755 -1.401) 3.091 11.661 ( 0.000 -4.797 1.426) 5.004 12.081 ( 0.000 -1.213 -0.703) 1.402 12.240 ( 0.000 4.931 -0.277) 4.939 13.049 ( 0.000 -7.175 -11.612) 13.650 13.151 ( 0.000 -10.083 -12.080) 15.735 ======================= Grid point 617 (194/240) ======================= q-point: ( 0.09 0.22 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.111 ( 1.201 20.279 35.615) 41.001 6.581 ( -4.272 12.707 38.128) 40.416 8.237 ( 1.820 -6.372 -2.587) 7.114 8.330 ( -0.243 3.330 -15.520) 15.875 8.629 ( -3.996 0.411 16.917) 17.387 8.956 ( -2.746 1.899 15.450) 15.807 9.242 ( 3.600 -11.260 2.257) 12.035 9.686 ( -5.078 -0.651 8.369) 9.810 10.406 ( -5.741 -0.346 -5.662) 8.070 10.754 ( 7.576 -0.157 -8.415) 11.323 10.993 ( 0.058 16.095 4.162) 16.625 11.285 ( 0.427 5.395 3.305) 6.341 11.386 ( -0.894 0.842 -0.555) 1.348 11.723 ( 4.399 -1.687 -1.804) 5.046 12.044 ( -2.878 0.508 -0.173) 2.928 12.237 ( -0.512 4.327 -1.252) 4.534 13.076 ( 2.218 -7.081 -10.770) 13.079 13.150 ( 0.158 -8.258 -11.814) 14.414 ======================= Grid point 618 (195/240) ======================= q-point: ( 0.18 0.22 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.113 ( -1.875 13.602 33.143) 35.874 6.520 ( 0.184 23.069 36.052) 42.801 8.189 ( -7.388 6.676 -18.917) 21.378 8.376 ( -4.878 4.002 -17.329) 18.442 8.441 ( -3.984 -19.590 9.774) 22.252 8.969 ( 4.035 0.184 21.426) 21.804 9.325 ( 3.901 -7.983 9.970) 13.355 9.524 ( -9.542 -0.615 13.506) 16.548 10.365 ( 1.384 -1.410 -0.041) 1.976 10.852 ( 0.996 -0.816 -5.396) 5.547 11.046 ( 5.706 12.507 1.664) 13.847 11.293 ( 0.399 -1.310 2.336) 2.708 11.385 ( 1.090 1.628 0.894) 2.153 11.782 ( 0.614 -0.312 -5.239) 5.284 11.991 ( -2.013 2.735 -1.174) 3.593 12.216 ( -1.295 3.952 -1.902) 4.573 13.118 ( 1.538 -5.570 -9.087) 10.769 13.175 ( 2.261 -4.324 -11.023) 12.054 ======================= Grid point 619 (196/240) ======================= q-point: ( 0.27 0.22 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.050 ( -2.671 13.104 28.838) 31.788 6.606 ( 7.173 24.471 27.514) 37.514 7.864 ( -23.671 1.597 -17.015) 29.195 8.090 ( -12.229 11.005 -12.786) 20.836 8.608 ( 10.697 -18.259 3.763) 21.493 9.083 ( 5.880 -4.683 17.252) 18.819 9.323 ( -7.340 -7.126 12.866) 16.438 9.403 ( 2.076 -4.600 16.478) 17.234 10.421 ( 3.040 -2.091 2.584) 4.505 10.818 ( -3.661 -2.750 -2.306) 5.127 11.176 ( 5.072 5.937 -1.307) 7.918 11.321 ( 3.137 -0.526 1.136) 3.377 11.434 ( 3.308 2.254 0.889) 4.101 11.771 ( -0.708 -0.272 -5.149) 5.205 11.939 ( -3.277 3.049 -4.854) 6.603 12.193 ( -0.985 3.086 -1.505) 3.572 13.151 ( 1.812 -0.872 -7.681) 7.940 13.223 ( 1.890 -1.645 -9.712) 10.030 ======================= Grid point 620 (197/240) ======================= q-point: ( 0.36 0.22 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.057 ( 4.290 13.888 18.599) 23.605 6.761 ( 4.926 20.873 14.350) 25.804 7.361 ( -20.369 3.361 -7.533) 21.976 7.825 ( -13.626 15.372 -5.383) 21.235 8.831 ( 9.823 -17.972 7.833) 21.928 9.141 ( -2.455 -8.752 19.387) 21.412 9.256 ( 3.246 -7.782 11.047) 13.897 9.442 ( 1.191 -8.358 10.242) 13.273 10.471 ( 1.770 -2.974 2.247) 4.126 10.713 ( -6.029 -6.051 -1.474) 8.668 11.249 ( 2.963 0.405 -1.994) 3.594 11.412 ( 3.737 8.183 4.129) 9.898 11.496 ( 2.623 0.472 -4.610) 5.325 11.755 ( -2.044 -0.805 -5.735) 6.142 11.898 ( 1.345 2.332 -4.644) 5.368 12.164 ( -2.063 0.444 -1.950) 2.873 13.190 ( 1.798 3.008 -6.675) 7.539 13.247 ( 0.411 1.470 -8.393) 8.530 ======================= Grid point 621 (198/240) ======================= q-point: ( 0.45 0.22 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.246 ( 13.813 12.550 5.876) 19.566 6.600 ( -18.007 12.163 -3.118) 21.953 7.262 ( 9.214 13.402 10.019) 19.102 7.529 ( -14.360 15.658 3.923) 21.605 8.990 ( 5.329 -13.606 14.970) 20.919 9.073 ( -3.275 -11.198 18.937) 22.243 9.359 ( 5.221 -10.555 6.400) 13.403 9.439 ( -1.928 -11.200 7.136) 13.419 10.509 ( 2.447 -4.854 0.604) 5.469 10.589 ( -5.261 -6.743 -0.842) 8.594 11.323 ( 4.148 1.874 -2.128) 5.025 11.408 ( -3.302 5.219 0.830) 6.231 11.581 ( 4.993 3.571 -4.479) 7.599 11.680 ( -4.387 3.176 -4.665) 7.148 11.989 ( 5.790 -2.060 -3.582) 7.113 12.099 ( -4.307 -2.059 -2.889) 5.580 13.223 ( 1.282 4.804 -6.481) 8.169 13.243 ( -0.651 4.110 -7.156) 8.278 ======================= Grid point 627 (199/240) ======================= q-point: ( 0.00 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.544 ( 0.000 18.682 30.886) 36.096 6.795 ( 0.000 7.315 32.375) 33.191 8.042 ( 0.000 -7.916 14.330) 16.371 8.248 ( 0.000 -9.988 4.773) 11.069 8.784 ( 0.000 2.060 -1.255) 2.412 8.994 ( 0.000 -6.536 -15.439) 16.765 9.222 ( 0.000 20.622 30.068) 36.461 9.784 ( 0.000 5.379 5.627) 7.785 10.471 ( 0.000 -4.031 -14.939) 15.473 10.623 ( 0.000 -1.674 -8.986) 9.141 11.283 ( 0.000 10.080 1.259) 10.159 11.432 ( 0.000 2.247 11.413) 11.632 11.478 ( 0.000 6.007 -2.003) 6.333 11.588 ( 0.000 -1.826 6.173) 6.437 12.064 ( 0.000 0.289 -0.457) 0.541 12.312 ( 0.000 1.404 2.672) 3.019 12.883 ( 0.000 -7.903 -17.378) 19.090 12.946 ( 0.000 -8.784 -14.753) 17.170 ======================= Grid point 628 (200/240) ======================= q-point: ( 0.09 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.496 ( -3.617 16.363 30.543) 34.839 6.859 ( 5.217 11.789 31.798) 34.312 8.038 ( -0.364 -9.610 13.822) 16.839 8.289 ( 3.388 -7.779 4.015) 9.387 8.650 ( -11.019 2.281 -7.562) 13.557 8.928 ( -5.258 -6.213 -7.254) 10.902 9.298 ( 5.007 15.831 24.621) 29.696 9.749 ( -4.137 5.814 7.363) 10.253 10.390 ( -4.406 -0.749 -10.946) 11.824 10.694 ( 4.128 -5.217 -10.722) 12.618 11.258 ( -1.924 6.995 6.277) 9.594 11.332 ( -7.545 -0.100 1.789) 7.755 11.455 ( 1.692 5.930 7.200) 9.480 11.705 ( 5.397 -0.295 -1.410) 5.586 12.072 ( 0.633 2.635 0.456) 2.748 12.301 ( -1.011 1.362 1.955) 2.588 12.917 ( 3.152 -7.148 -15.264) 17.147 12.982 ( 3.372 -7.509 -14.714) 16.860 ======================= Grid point 629 (201/240) ======================= q-point: ( 0.18 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.423 ( -2.989 16.195 28.770) 33.150 6.983 ( 6.286 17.936 29.623) 35.196 8.023 ( -1.903 -15.387 13.614) 20.633 8.289 ( -9.085 -0.488 -10.125) 13.612 8.441 ( -3.427 1.799 -8.267) 9.128 8.832 ( -2.288 -10.513 1.796) 10.908 9.369 ( 0.889 9.610 16.964) 19.517 9.586 ( -10.868 5.690 14.122) 18.706 10.357 ( 1.259 1.112 -4.683) 4.975 10.742 ( -0.213 -7.654 -7.208) 10.516 11.207 ( -3.264 -3.243 2.448) 5.212 11.247 ( 0.735 2.309 5.625) 6.124 11.499 ( 2.382 7.433 1.325) 7.917 11.774 ( 1.605 -0.107 -5.243) 5.484 12.072 ( -1.155 4.794 0.244) 4.937 12.272 ( -1.741 1.166 0.854) 2.262 13.009 ( 5.489 -4.321 -11.574) 13.519 13.077 ( 5.341 -4.786 -12.876) 14.738 ======================= Grid point 630 (202/240) ======================= q-point: ( 0.27 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.380 ( -0.904 18.301 24.041) 30.227 7.116 ( 6.598 21.998 24.103) 33.292 7.796 ( -20.240 -9.388 -3.800) 22.632 8.170 ( 1.275 -5.051 -0.462) 5.230 8.400 ( -2.665 1.794 -11.376) 11.821 8.870 ( 5.166 -14.351 10.332) 18.422 9.254 ( -11.887 2.736 12.006) 17.115 9.421 ( -3.577 2.690 19.695) 20.197 10.404 ( 2.255 0.881 0.687) 2.517 10.683 ( -4.947 -7.918 -0.634) 9.357 11.175 ( 0.445 -3.522 -0.530) 3.590 11.321 ( 5.657 -2.673 -0.668) 6.293 11.552 ( 2.651 8.043 -1.133) 8.544 11.791 ( 0.276 1.859 -5.579) 5.887 12.021 ( -3.321 4.620 -2.326) 6.147 12.226 ( -2.782 0.133 -0.270) 2.798 13.132 ( 5.875 -0.777 -8.145) 10.073 13.188 ( 5.042 -1.665 -9.467) 10.855 ======================= Grid point 631 (203/240) ======================= q-point: ( 0.36 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.400 ( 3.341 18.633 15.398) 24.402 7.214 ( -6.557 20.039 4.524) 21.564 7.395 ( -6.722 0.030 5.183) 8.488 8.127 ( -8.653 11.549 -2.139) 14.588 8.430 ( 7.481 -17.375 1.031) 18.945 8.963 ( -1.924 -15.577 9.096) 18.140 9.050 ( -1.575 -1.882 20.178) 20.327 9.342 ( -4.517 -3.970 12.670) 14.025 10.430 ( 0.208 -0.676 2.542) 2.639 10.564 ( -5.769 -6.617 1.573) 8.919 11.228 ( 4.389 -1.526 -3.331) 5.717 11.439 ( 4.217 -5.669 -4.015) 8.126 11.606 ( 2.750 8.882 -2.229) 9.561 11.788 ( -0.581 3.129 -4.652) 5.636 11.961 ( -1.710 3.383 -4.331) 5.756 12.153 ( -4.188 -1.363 -2.095) 4.877 13.240 ( 4.330 1.828 -5.450) 7.197 13.276 ( 3.245 1.143 -6.137) 7.035 ======================= Grid point 632 (204/240) ======================= q-point: ( 0.45 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.542 ( 10.639 15.110 5.107) 19.172 6.846 ( -18.196 10.183 -3.232) 21.101 7.567 ( 13.321 15.263 10.420) 22.781 7.867 ( -14.606 16.094 3.214) 21.970 8.631 ( 10.175 -19.134 9.315) 23.588 8.821 ( -7.958 -13.803 13.625) 20.964 9.134 ( 4.927 -9.160 12.757) 16.460 9.238 ( -5.149 -8.583 10.681) 14.638 10.430 ( 0.415 -2.358 1.976) 3.105 10.466 ( -3.266 -4.192 1.393) 5.493 11.340 ( 5.841 -0.191 -4.429) 7.333 11.445 ( -3.407 -1.904 -4.384) 5.869 11.684 ( 4.353 5.899 -3.449) 8.102 11.759 ( -2.485 3.927 -3.937) 6.091 11.972 ( 2.792 0.261 -4.717) 5.488 12.057 ( -4.778 -1.802 -3.873) 6.409 13.306 ( 1.920 3.097 -3.939) 5.366 13.319 ( 0.737 2.869 -4.104) 5.061 ======================= Grid point 638 (205/240) ======================= q-point: ( 0.00 0.44 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.839 ( 0.000 8.961 26.453) 27.929 6.905 ( 0.000 2.112 27.461) 27.542 7.934 ( 0.000 -1.125 20.553) 20.584 8.023 ( 0.000 -9.180 18.028) 20.230 8.825 ( 0.000 2.380 -11.093) 11.346 8.890 ( 0.000 -3.924 -15.347) 15.841 9.675 ( 0.000 18.875 25.732) 31.912 9.872 ( 0.000 0.119 9.745) 9.746 10.418 ( 0.000 0.040 -16.095) 16.095 10.513 ( 0.000 -7.691 -8.944) 11.796 11.399 ( 0.000 2.019 2.180) 2.971 11.429 ( 0.000 -1.353 7.361) 7.484 11.580 ( 0.000 2.906 4.752) 5.570 11.592 ( 0.000 1.193 7.970) 8.059 12.129 ( 0.000 6.098 -1.540) 6.289 12.271 ( 0.000 -5.558 1.812) 5.846 12.771 ( 0.000 -1.793 -19.674) 19.756 12.806 ( 0.000 -4.503 -17.099) 17.682 ======================= Grid point 639 (206/240) ======================= q-point: ( 0.09 0.44 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.799 ( -1.992 12.509 26.298) 29.189 6.972 ( 4.831 -2.291 25.731) 26.281 7.940 ( 0.483 1.634 20.460) 20.531 8.082 ( 4.733 -10.169 17.801) 21.041 8.715 ( -9.555 3.778 -12.757) 16.381 8.807 ( -7.349 -5.116 -13.265) 16.005 9.664 ( -1.512 15.637 21.798) 26.869 9.837 ( -4.085 -0.241 11.066) 11.798 10.405 ( -0.250 3.287 -13.429) 13.828 10.543 ( 2.132 -8.584 -9.926) 13.295 11.289 ( -7.669 0.270 6.896) 10.317 11.320 ( -7.345 -2.070 9.841) 12.453 11.601 ( 2.973 6.519 1.020) 7.238 11.690 ( 4.264 -1.949 -0.191) 4.692 12.163 ( 2.201 5.737 0.699) 6.184 12.276 ( 0.079 -3.950 2.443) 4.645 12.820 ( 4.655 -1.491 -17.811) 18.470 12.854 ( 4.664 -4.326 -16.762) 17.929 ======================= Grid point 640 (207/240) ======================= q-point: ( 0.18 0.44 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.779 ( 0.179 17.457 24.050) 29.718 7.091 ( 6.437 -8.962 22.697) 25.238 7.925 ( -3.131 7.362 18.559) 20.210 8.157 ( -0.205 -11.095 12.008) 16.350 8.507 ( -7.193 4.816 -10.752) 13.804 8.636 ( -7.116 -7.708 -9.211) 13.960 9.588 ( -6.268 9.090 14.005) 17.834 9.678 ( -10.877 1.017 12.983) 16.968 10.426 ( 1.891 5.567 -6.682) 8.900 10.574 ( 0.203 -8.026 -6.420) 10.280 11.152 ( -4.240 -0.454 5.290) 6.795 11.203 ( -3.124 -4.381 9.259) 10.709 11.661 ( 2.687 6.885 -3.976) 8.392 11.758 ( 2.526 -2.289 -4.600) 5.725 12.178 ( -1.143 4.955 1.247) 5.236 12.259 ( -1.807 -2.418 1.828) 3.529 12.957 ( 8.001 -0.441 -13.242) 15.477 12.989 ( 7.754 -3.252 -13.519) 15.921 ======================= Grid point 641 (208/240) ======================= q-point: ( 0.27 0.44 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.798 ( 1.202 21.331 19.342) 28.819 7.222 ( 4.941 -15.868 17.567) 24.183 7.777 ( -9.842 13.732 8.299) 18.823 8.047 ( -6.059 -8.642 0.842) 10.588 8.461 ( -0.582 3.210 -4.000) 5.162 8.590 ( 2.759 -10.472 3.946) 11.526 9.367 ( -14.400 6.112 11.407) 19.361 9.448 ( -10.396 -1.045 14.257) 17.676 10.454 ( 0.307 3.468 0.350) 3.499 10.541 ( -3.032 -5.230 0.439) 6.061 11.131 ( 2.115 0.429 0.418) 2.198 11.207 ( 3.236 -6.147 1.755) 7.165 11.714 ( 2.393 6.438 -5.566) 8.841 11.800 ( 1.596 -1.683 -5.964) 6.399 12.122 ( -3.832 4.671 -0.961) 6.118 12.200 ( -3.764 -2.588 -0.224) 4.573 13.128 ( 7.936 0.578 -8.317) 11.510 13.153 ( 7.501 -1.615 -8.657) 11.568 ======================= Grid point 642 (209/240) ======================= q-point: ( 0.36 0.44 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.812 ( 0.161 20.123 11.361) 23.109 7.189 ( -9.198 -14.273 4.416) 17.545 7.686 ( 4.200 18.945 8.343) 21.123 8.032 ( 5.285 -14.603 3.060) 15.829 8.407 ( -5.838 9.221 -0.808) 10.944 8.641 ( -0.745 -13.756 6.736) 15.335 9.096 ( -9.153 5.333 17.544) 20.494 9.231 ( -9.679 -6.584 13.454) 17.833 10.437 ( -1.596 1.057 2.838) 3.424 10.470 ( -3.277 -2.492 2.525) 4.830 11.220 ( 5.726 1.569 -3.389) 6.836 11.304 ( 5.104 -6.084 -3.110) 8.528 11.758 ( 1.763 5.367 -5.293) 7.742 11.822 ( 0.392 -0.622 -5.656) 5.704 12.038 ( -3.667 3.895 -3.464) 6.373 12.110 ( -4.610 -2.786 -2.673) 6.013 13.271 ( 5.506 1.159 -4.494) 7.201 13.286 ( 5.044 -0.213 -4.608) 6.835 ======================= Grid point 643 (210/240) ======================= q-point: ( 0.45 0.44 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.835 ( 3.052 11.644 3.474) 12.529 6.966 ( -9.537 0.030 -0.072) 9.537 7.890 ( 13.437 15.817 7.545) 22.083 8.185 ( -11.206 13.206 2.859) 17.555 8.241 ( 10.006 -16.284 6.671) 20.243 8.503 ( -11.391 -15.693 6.841) 20.563 9.026 ( 0.881 -1.034 17.994) 18.045 9.081 ( -4.509 -5.793 15.662) 17.297 10.408 ( -0.701 -0.034 2.307) 2.411 10.418 ( -1.597 -0.953 2.000) 2.731 11.337 ( 4.603 0.569 -4.816) 6.686 11.378 ( 1.096 -3.285 -4.794) 5.914 11.787 ( 1.223 3.378 -4.421) 5.697 11.814 ( -1.101 0.852 -4.676) 4.879 11.992 ( -0.392 1.449 -5.236) 5.447 12.024 ( -3.211 -1.495 -4.790) 5.957 13.351 ( 2.100 1.222 -2.368) 3.392 13.357 ( 1.592 0.747 -2.378) 2.957 ======================= Grid point 693 (211/240) ======================= q-point: ( 0.00 0.00 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.349 ( 0.000 0.000 42.222) 42.222 6.980 ( 0.000 0.000 -4.815) 4.815 7.621 ( 0.000 0.000 -1.908) 1.908 7.981 ( 0.000 0.000 -22.074) 22.074 9.246 ( 0.000 0.000 36.828) 36.828 9.468 ( 0.000 0.000 7.791) 7.791 9.594 ( 0.000 0.000 -5.043) 5.043 9.821 ( 0.000 0.000 -18.855) 18.855 10.460 ( 0.000 0.000 5.147) 5.147 10.577 ( 0.000 0.000 -6.727) 6.727 10.610 ( 0.000 0.000 10.252) 10.252 10.809 ( 0.000 0.000 -9.075) 9.075 11.395 ( 0.000 0.000 12.022) 12.022 11.676 ( 0.000 0.000 -13.255) 13.255 12.019 ( 0.000 0.000 0.834) 0.834 12.054 ( 0.000 0.000 -2.515) 2.515 13.155 ( 0.000 0.000 0.981) 0.981 13.233 ( 0.000 0.000 -6.457) 6.457 ======================= Grid point 694 (212/240) ======================= q-point: ( 0.09 0.00 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 415 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.376 ( 2.480 0.000 40.093) 40.169 6.922 ( -5.787 0.000 3.684) 6.860 7.556 ( -5.652 0.000 -5.843) 8.129 7.932 ( -5.478 0.000 -25.355) 25.940 9.232 ( 0.020 0.000 23.383) 23.383 9.360 ( -7.828 0.000 5.163) 9.378 9.654 ( 4.241 0.000 1.102) 4.381 9.817 ( -0.636 0.000 -9.082) 9.104 10.458 ( -0.149 0.000 5.272) 5.274 10.555 ( -0.937 0.000 -3.791) 3.906 10.706 ( 8.917 0.000 11.477) 14.534 10.966 ( 12.549 0.000 -13.911) 18.735 11.404 ( 0.768 0.000 12.076) 12.100 11.669 ( -0.730 0.000 -11.983) 12.005 12.000 ( -1.865 0.000 -0.438) 1.916 12.013 ( -3.583 0.000 -1.834) 4.025 13.161 ( 0.362 0.000 -0.340) 0.497 13.213 ( -1.912 0.000 -5.314) 5.647 ======================= Grid point 695 (213/240) ======================= q-point: ( 0.18 0.00 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 415 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.446 ( 4.032 0.000 33.558) 33.799 6.729 ( -12.546 0.000 21.070) 24.522 7.426 ( -5.871 0.000 -15.820) 16.874 7.717 ( -15.374 0.000 -29.383) 33.162 9.255 ( -0.717 0.000 8.302) 8.333 9.285 ( 5.121 0.000 8.983) 10.340 9.728 ( 2.562 0.000 3.174) 4.079 9.792 ( -1.559 0.000 0.105) 1.562 10.453 ( -0.341 0.000 4.730) 4.742 10.548 ( 0.085 0.000 -3.964) 3.965 10.955 ( 14.099 0.000 13.673) 19.641 11.257 ( 14.206 0.000 -15.840) 21.277 11.427 ( 1.584 0.000 11.631) 11.738 11.636 ( -2.838 0.000 -7.681) 8.189 11.930 ( -3.623 0.000 -2.306) 4.294 11.937 ( -4.261 0.000 -2.561) 4.971 13.157 ( -3.351 0.000 -2.943) 4.460 13.159 ( -0.831 0.000 -3.076) 3.187 ======================= Grid point 696 (214/240) ======================= q-point: ( 0.27 0.00 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 415 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.435 ( -14.424 0.000 27.095) 30.695 6.521 ( 2.060 0.000 20.439) 20.542 7.325 ( -4.021 0.000 -18.027) 18.470 7.341 ( -18.386 0.000 -21.909) 28.601 9.328 ( 6.562 0.000 10.441) 12.332 9.423 ( 7.237 0.000 3.833) 8.189 9.762 ( -1.000 0.000 4.084) 4.204 9.767 ( 1.684 0.000 1.235) 2.088 10.445 ( -0.410 0.000 3.642) 3.665 10.550 ( -0.109 0.000 -6.045) 6.046 11.253 ( 13.501 0.000 14.169) 19.571 11.427 ( 1.351 0.000 5.116) 5.291 11.544 ( -5.619 0.000 -2.008) 5.968 11.567 ( 11.226 0.000 -10.977) 15.701 11.837 ( -4.083 0.000 -0.897) 4.180 11.894 ( 0.571 0.000 -5.170) 5.201 13.075 ( -4.536 0.000 -1.576) 4.802 13.117 ( -3.343 0.000 -5.549) 6.478 ======================= Grid point 697 (215/240) ======================= q-point: ( 0.36 0.00 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 415 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.181 ( -8.864 0.000 19.941) 21.822 6.459 ( -9.112 0.000 -3.091) 9.622 7.075 ( -4.929 0.000 0.995) 5.029 7.248 ( -3.543 0.000 -11.318) 11.860 9.470 ( 5.812 0.000 10.568) 12.061 9.541 ( 3.331 0.000 5.297) 6.258 9.769 ( 2.133 0.000 5.074) 5.504 9.819 ( 3.377 0.000 -0.786) 3.467 10.440 ( 0.088 0.000 1.039) 1.043 10.537 ( -1.206 0.000 -7.745) 7.839 11.428 ( -4.379 0.000 -0.917) 4.474 11.431 ( -0.902 0.000 1.376) 1.645 11.477 ( 6.842 0.000 12.667) 14.397 11.637 ( -3.303 0.000 -3.049) 4.495 11.909 ( 9.762 0.000 -1.849) 9.936 11.959 ( 5.479 0.000 -4.466) 7.068 12.972 ( -5.034 0.000 -2.517) 5.629 13.022 ( -5.467 0.000 -7.180) 9.025 ======================= Grid point 698 (216/240) ======================= q-point: ( 0.45 0.00 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 415 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.097 ( 1.162 0.000 6.732) 6.832 6.225 ( -10.410 0.000 -5.641) 11.840 7.086 ( 3.546 0.000 6.258) 7.193 7.170 ( -4.052 0.000 -1.684) 4.388 9.546 ( 1.870 0.000 9.053) 9.244 9.567 ( -0.227 0.000 7.225) 7.228 9.841 ( 3.645 0.000 4.808) 6.034 9.875 ( 0.922 0.000 1.864) 2.080 10.456 ( 1.582 0.000 -3.897) 4.206 10.500 ( -2.249 0.000 -7.559) 7.886 11.370 ( -0.779 0.000 -2.524) 2.641 11.391 ( -2.289 0.000 -4.165) 4.753 11.559 ( 1.669 0.000 9.420) 9.567 11.582 ( -1.380 0.000 6.995) 7.130 12.079 ( 4.850 0.000 -1.215) 5.000 12.079 ( 4.345 0.000 -1.126) 4.488 12.889 ( -2.043 0.000 -5.476) 5.844 12.913 ( -4.082 0.000 -7.618) 8.643 ======================= Grid point 704 (217/240) ======================= q-point: ( 0.00 0.11 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.491 ( 0.000 12.721 39.936) 41.913 7.047 ( 0.000 5.801 0.554) 5.827 7.701 ( 0.000 7.429 -6.618) 9.949 8.001 ( 0.000 1.784 -20.508) 20.585 9.218 ( 0.000 -6.310 23.797) 24.619 9.397 ( 0.000 -0.946 19.917) 19.939 9.442 ( 0.000 -12.641 -5.789) 13.903 9.821 ( 0.000 -0.099 -12.715) 12.716 10.414 ( 0.000 -3.221 0.100) 3.222 10.502 ( 0.000 -5.886 -6.983) 9.133 10.782 ( 0.000 13.437 7.883) 15.579 10.951 ( 0.000 11.418 -8.302) 14.118 11.449 ( 0.000 4.552 11.793) 12.641 11.675 ( 0.000 -0.159 -8.589) 8.590 12.062 ( 0.000 0.846 -1.337) 1.582 12.067 ( 0.000 4.402 -2.050) 4.856 13.090 ( 0.000 -6.205 0.116) 6.206 13.160 ( 0.000 -6.933 -6.405) 9.439 ======================= Grid point 705 (218/240) ======================= q-point: ( 0.09 0.11 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.505 ( 1.221 11.425 37.128) 38.866 7.001 ( -4.608 7.185 8.716) 12.200 7.646 ( -4.866 8.285 -9.656) 13.622 7.962 ( -4.514 2.773 -23.799) 24.382 9.096 ( -7.561 -12.666 9.847) 17.735 9.347 ( -2.966 -0.464 14.848) 15.149 9.543 ( 5.769 -8.441 4.372) 11.120 9.802 ( -1.548 -0.489 -5.520) 5.754 10.410 ( 1.411 -4.671 1.789) 5.197 10.613 ( 6.401 0.205 -5.120) 8.199 10.791 ( 2.624 10.420 7.955) 13.370 11.035 ( 7.043 6.850 -10.618) 14.466 11.456 ( 0.705 4.426 11.832) 12.652 11.677 ( 0.055 0.466 -8.073) 8.087 12.020 ( -3.588 1.469 -0.207) 3.883 12.056 ( -1.251 4.357 -3.197) 5.547 13.101 ( 0.841 -5.706 -1.112) 5.874 13.146 ( -1.255 -6.276 -5.345) 8.339 ======================= Grid point 706 (219/240) ======================= q-point: ( 0.18 0.11 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.526 ( -0.119 6.792 28.634) 29.429 6.856 ( -8.537 12.053 25.823) 29.749 7.529 ( -5.539 9.288 -17.278) 20.383 7.768 ( -14.509 4.918 -28.068) 31.976 9.006 ( 0.355 -17.588 4.985) 18.284 9.334 ( 2.023 -0.121 10.136) 10.337 9.631 ( 2.778 -8.582 3.505) 9.678 9.762 ( -2.312 -0.872 3.255) 4.087 10.459 ( 2.463 -2.131 2.302) 3.988 10.673 ( 0.340 9.871 -1.738) 10.029 10.951 ( 11.160 0.634 8.910) 14.294 11.208 ( 8.878 -2.662 -13.237) 16.159 11.477 ( 1.306 4.132 11.418) 12.213 11.667 ( -1.096 1.768 -6.454) 6.781 11.924 ( -5.465 1.743 -0.638) 5.772 12.027 ( -0.934 6.162 -3.572) 7.184 13.111 ( -1.925 -4.371 -3.063) 5.674 13.114 ( 0.056 -4.138 -3.706) 5.555 ======================= Grid point 707 (220/240) ======================= q-point: ( 0.27 0.11 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.431 ( -9.367 2.642 22.429) 24.450 6.722 ( -3.885 15.564 23.105) 28.128 7.387 ( -14.755 5.220 -17.466) 23.452 7.450 ( -6.856 10.639 -20.556) 24.141 9.116 ( 9.272 -17.991 4.649) 20.767 9.409 ( 4.366 -2.030 6.501) 8.090 9.672 ( 0.847 -9.091 3.621) 9.822 9.709 ( -1.944 -2.370 4.950) 5.823 10.495 ( 0.916 1.053 1.401) 1.977 10.664 ( -1.070 9.719 -2.655) 10.132 11.173 ( 8.548 -4.084 8.005) 12.402 11.378 ( 6.575 -8.061 -7.604) 12.886 11.511 ( 1.898 3.088 9.683) 10.339 11.651 ( 0.607 2.732 -5.876) 6.508 11.798 ( -5.973 1.704 -2.780) 6.805 12.036 ( 1.807 7.893 -2.240) 8.401 13.063 ( -2.567 -1.045 -2.075) 3.463 13.099 ( -1.734 -1.632 -5.522) 6.014 ======================= Grid point 708 (221/240) ======================= q-point: ( 0.36 0.11 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.232 ( -7.627 5.081 17.463) 19.721 6.575 ( -11.963 10.235 -3.339) 16.095 7.157 ( -3.518 7.654 3.684) 9.195 7.364 ( -3.733 10.632 -11.250) 15.923 9.339 ( 10.552 -14.373 7.504) 19.345 9.495 ( 4.153 -4.826 2.648) 6.896 9.625 ( -3.260 -6.165 7.606) 10.320 9.735 ( 2.183 -8.911 1.108) 9.241 10.502 ( 0.068 2.334 -0.047) 2.335 10.625 ( -2.714 6.736 -4.187) 8.383 11.275 ( 1.939 -6.332 0.844) 6.676 11.449 ( 0.056 -0.255 1.903) 1.920 11.546 ( 1.088 -1.100 7.714) 7.867 11.630 ( -3.281 0.999 -3.947) 5.229 11.815 ( 8.458 -0.689 -3.478) 9.171 12.086 ( 2.370 5.046 -1.147) 5.692 13.007 ( -2.685 3.107 -2.819) 4.980 13.045 ( -3.212 2.062 -6.419) 7.468 ======================= Grid point 709 (222/240) ======================= q-point: ( 0.45 0.11 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.164 ( 1.746 6.400 6.004) 8.947 6.306 ( -11.260 7.457 -5.211) 14.476 7.185 ( 4.039 9.145 6.481) 11.914 7.279 ( -4.476 10.013 -1.511) 11.072 9.482 ( 3.539 -6.250 10.442) 12.673 9.542 ( -2.446 -3.276 8.259) 9.216 9.644 ( 6.993 -14.551 -0.263) 16.147 9.746 ( -1.919 -11.258 1.126) 11.476 10.512 ( 1.221 2.416 -2.460) 3.658 10.559 ( -3.163 3.509 -4.463) 6.499 11.309 ( 2.281 -3.487 -1.722) 4.509 11.384 ( -4.635 -0.734 -1.693) 4.989 11.571 ( 1.600 0.003 6.112) 6.318 11.599 ( -0.852 2.359 3.546) 4.343 12.002 ( 7.765 -3.611 -1.730) 8.737 12.102 ( -1.649 -0.868 -0.694) 1.989 12.965 ( -0.845 6.490 -4.725) 8.072 12.982 ( -2.313 5.859 -6.144) 8.799 ======================= Grid point 715 (223/240) ======================= q-point: ( 0.00 0.22 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.818 ( 0.000 16.825 33.826) 37.779 7.185 ( 0.000 6.674 9.759) 11.823 7.902 ( 0.000 10.576 -13.670) 17.284 8.048 ( 0.000 2.449 -15.525) 15.717 8.995 ( 0.000 -11.596 10.248) 15.476 9.144 ( 0.000 -14.564 -4.074) 15.123 9.518 ( 0.000 10.886 28.384) 30.400 9.829 ( 0.000 1.365 -1.108) 1.758 10.353 ( 0.000 -7.823 -8.541) 11.582 10.363 ( 0.000 -1.159 -10.924) 10.985 11.084 ( 0.000 13.977 5.230) 14.923 11.203 ( 0.000 11.366 -6.438) 13.063 11.559 ( 0.000 5.655 9.983) 11.473 11.672 ( 0.000 0.170 -1.403) 1.413 12.088 ( 0.000 1.462 2.392) 2.804 12.183 ( 0.000 6.188 -5.435) 8.236 12.901 ( 0.000 -11.763 -2.166) 11.960 12.957 ( 0.000 -11.986 -6.941) 13.851 ======================= Grid point 716 (224/240) ======================= q-point: ( 0.09 0.22 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.785 ( -2.956 13.744 28.949) 32.182 7.200 ( 0.967 11.176 17.646) 20.910 7.863 ( -3.531 11.027 -14.745) 18.747 8.038 ( -1.729 4.243 -18.883) 19.431 8.797 ( -13.083 -13.935 5.154) 19.796 9.198 ( 1.631 -12.916 2.615) 13.279 9.517 ( -0.382 6.128 16.701) 17.794 9.827 ( -0.646 3.508 4.506) 5.747 10.293 ( 0.934 -5.942 -3.551) 6.985 10.543 ( 9.947 -4.755 -9.906) 14.822 11.076 ( -0.444 14.151 4.239) 14.778 11.204 ( -0.036 7.813 -5.629) 9.629 11.561 ( 0.163 5.170 9.788) 11.070 11.683 ( 0.671 0.242 -2.773) 2.863 12.065 ( -2.172 2.768 2.927) 4.577 12.173 ( -0.716 6.317 -5.148) 8.181 12.928 ( 2.344 -10.727 -3.039) 11.393 12.965 ( 0.858 -10.516 -6.155) 12.215 ======================= Grid point 717 (225/240) ======================= q-point: ( 0.18 0.22 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.698 ( -5.468 9.423 22.094) 24.635 7.197 ( -1.788 19.026 29.283) 34.967 7.761 ( -6.431 11.167 -17.815) 21.987 7.922 ( -10.228 9.681 -24.907) 28.612 8.594 ( -3.623 -20.422 4.135) 21.149 9.234 ( 2.842 -10.557 5.592) 12.280 9.497 ( -1.395 -1.326 5.846) 6.155 9.785 ( -3.490 3.093 8.390) 9.599 10.370 ( 5.098 -5.169 1.057) 7.336 10.732 ( 6.908 -4.864 -5.072) 9.854 11.088 ( 2.308 11.760 2.947) 12.341 11.200 ( -0.086 1.106 -5.322) 5.436 11.567 ( 0.473 4.063 8.607) 9.529 11.685 ( -0.553 0.020 -4.260) 4.296 11.995 ( -4.580 4.601 1.441) 6.650 12.167 ( 0.265 6.623 -2.749) 7.176 12.983 ( 2.514 -7.485 -3.807) 8.766 13.000 ( 2.643 -6.491 -5.239) 8.750 ======================= Grid point 718 (226/240) ======================= q-point: ( 0.27 0.22 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.554 ( -8.070 8.904 18.639) 22.177 7.110 ( -7.381 20.524 19.252) 29.092 7.531 ( -14.038 7.953 -10.019) 18.992 7.743 ( -4.774 16.190 -20.131) 26.271 8.667 ( 9.248 -23.399 1.666) 25.215 9.319 ( 4.742 -8.560 6.059) 11.510 9.464 ( -1.632 -7.027 4.162) 8.328 9.689 ( -5.295 -0.162 7.261) 8.989 10.462 ( 3.152 -3.077 1.479) 4.647 10.784 ( -1.846 -1.510 -0.919) 2.556 11.157 ( 2.143 1.662 0.254) 2.724 11.251 ( 6.839 -1.341 -3.553) 7.822 11.575 ( -0.167 2.623 6.253) 6.783 11.671 ( -0.459 0.390 -4.080) 4.124 11.890 ( -4.595 5.412 -0.345) 7.108 12.172 ( -0.255 4.791 -0.676) 4.845 13.035 ( 2.570 -1.612 -3.183) 4.398 13.059 ( 2.663 -1.775 -5.321) 6.209 ======================= Grid point 719 (227/240) ======================= q-point: ( 0.36 0.22 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.397 ( -5.842 10.693 13.563) 18.232 6.841 ( -16.979 14.144 -5.880) 22.867 7.375 ( -0.495 12.439 9.325) 15.554 7.659 ( -4.153 16.739 -10.287) 20.081 8.920 ( 13.781 -23.232 1.857) 27.075 9.394 ( 0.953 -4.266 6.068) 7.478 9.438 ( -0.163 -13.893 6.131) 15.187 9.585 ( -4.222 -3.993 3.068) 6.571 10.496 ( 0.475 -2.081 0.592) 2.215 10.690 ( -6.229 -2.076 -0.546) 6.589 11.197 ( 2.513 -1.805 -1.961) 3.663 11.417 ( 6.446 -1.586 -0.911) 6.700 11.538 ( -2.685 2.256 3.290) 4.808 11.667 ( -0.116 1.989 -2.520) 3.212 11.854 ( 1.719 2.714 -0.371) 3.234 12.143 ( -2.678 0.698 -0.371) 2.792 13.085 ( 2.042 3.768 -3.029) 5.248 13.104 ( 1.553 3.528 -4.667) 6.054 ======================= Grid point 720 (228/240) ======================= q-point: ( 0.45 0.22 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.356 ( 2.613 11.649 4.656) 12.814 6.516 ( -12.489 12.104 -4.320) 17.920 7.437 ( 5.180 14.110 6.540) 16.392 7.556 ( -5.672 15.665 -1.015) 16.691 9.192 ( 11.104 -20.455 5.104) 23.828 9.350 ( -4.393 -13.606 8.248) 16.507 9.457 ( 1.612 -6.792 3.307) 7.724 9.513 ( -3.231 -7.952 0.039) 8.584 10.505 ( 1.056 -2.558 -0.396) 2.795 10.565 ( -4.867 -3.134 -0.898) 5.858 11.272 ( 4.690 -0.232 -2.001) 5.104 11.385 ( -5.774 0.679 -1.758) 6.074 11.590 ( 4.502 2.205 2.523) 5.612 11.653 ( -1.574 2.780 0.385) 3.218 11.941 ( 5.719 -2.212 -1.277) 6.263 12.060 ( -5.184 -2.668 -1.010) 5.917 13.116 ( 0.944 7.049 -3.235) 7.813 13.123 ( 0.286 7.031 -3.794) 7.995 ======================= Grid point 726 (229/240) ======================= q-point: ( 0.00 0.33 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.131 ( 0.000 12.304 25.666) 28.463 7.305 ( 0.000 4.555 13.966) 14.690 8.082 ( 0.000 5.679 -12.909) 14.103 8.091 ( 0.000 1.457 -7.760) 7.896 8.797 ( 0.000 -6.898 5.495) 8.819 8.877 ( 0.000 -10.309 -1.216) 10.381 9.819 ( 0.000 17.117 22.821) 28.527 9.885 ( 0.000 3.745 5.594) 6.731 10.196 ( 0.000 -6.888 -8.876) 11.235 10.370 ( 0.000 1.323 -16.110) 16.164 11.324 ( 0.000 8.592 2.932) 9.078 11.397 ( 0.000 7.209 -4.159) 8.323 11.675 ( 0.000 5.094 7.655) 9.196 11.694 ( 0.000 2.078 3.694) 4.238 12.107 ( 0.000 -0.057 7.115) 7.115 12.309 ( 0.000 5.579 -6.859) 8.841 12.613 ( 0.000 -15.288 -4.872) 16.045 12.697 ( 0.000 -11.717 -9.696) 15.209 ======================= Grid point 727 (230/240) ======================= q-point: ( 0.09 0.33 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.043 ( -5.972 11.039 20.914) 24.391 7.405 ( 7.071 6.476 19.626) 21.843 8.036 ( -2.060 4.833 -11.726) 12.849 8.130 ( 0.641 4.148 -11.728) 12.456 8.583 ( -15.381 -5.461 2.305) 16.483 8.925 ( 1.205 -12.290 3.106) 12.733 9.699 ( -6.963 10.047 8.641) 14.970 9.961 ( 0.411 8.567 14.803) 17.108 10.180 ( 2.050 -4.208 -7.630) 8.951 10.460 ( 6.656 -2.938 -11.954) 13.994 11.300 ( -2.977 5.366 1.011) 6.220 11.352 ( -2.847 7.893 -0.418) 8.401 11.656 ( -1.656 3.191 7.481) 8.300 11.690 ( -0.354 0.491 -0.069) 0.610 12.129 ( 1.005 3.320 6.401) 7.280 12.299 ( -0.786 5.414 -4.380) 7.008 12.674 ( 5.614 -12.665 -5.849) 15.038 12.736 ( 3.927 -10.647 -8.920) 14.434 ======================= Grid point 728 (231/240) ======================= q-point: ( 0.18 0.33 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.919 ( -5.882 11.798 17.758) 22.116 7.547 ( 5.348 10.643 25.240) 27.909 7.957 ( -8.755 7.698 -14.658) 18.729 8.101 ( -2.419 2.072 -16.899) 17.196 8.255 ( -12.184 -5.186 2.461) 13.469 8.959 ( 2.993 -14.389 5.505) 15.694 9.557 ( -6.486 6.149 3.887) 9.746 9.864 ( -7.831 2.958 8.181) 11.705 10.299 ( 7.153 -0.186 0.662) 7.186 10.599 ( 5.824 -6.417 -6.217) 10.665 11.206 ( -4.648 0.166 -0.300) 4.660 11.313 ( -1.278 7.451 1.027) 7.629 11.618 ( -1.528 0.064 5.726) 5.927 11.686 ( 0.135 0.664 -2.784) 2.865 12.103 ( -3.640 5.642 2.505) 7.166 12.281 ( -1.269 3.815 -0.400) 4.040 12.826 ( 8.409 -6.684 -5.304) 11.980 12.861 ( 7.694 -6.372 -7.152) 12.286 ======================= Grid point 729 (232/240) ======================= q-point: ( 0.27 0.33 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.793 ( -6.279 13.826 14.723) 21.151 7.522 ( -13.852 17.347 5.042) 22.765 7.672 ( -8.508 3.648 6.706) 11.431 8.073 ( -0.931 13.317 -17.407) 21.937 8.204 ( 6.150 -17.470 0.477) 18.527 9.049 ( 4.852 -15.213 5.548) 16.904 9.429 ( -5.825 2.022 4.887) 7.868 9.679 ( -9.303 -1.396 5.593) 10.944 10.423 ( 4.061 0.237 1.453) 4.319 10.662 ( -0.497 -7.254 -1.136) 7.359 11.142 ( -1.016 -1.366 -1.305) 2.145 11.309 ( 1.565 1.721 -0.614) 2.406 11.605 ( 0.247 1.091 3.572) 3.743 11.697 ( 0.789 1.583 -3.239) 3.690 12.002 ( -5.278 5.518 0.070) 7.636 12.231 ( -3.687 0.821 0.351) 3.794 13.004 ( 8.185 -1.059 -3.763) 9.071 13.031 ( 8.032 -1.035 -4.972) 9.503 ======================= Grid point 730 (233/240) ======================= q-point: ( 0.36 0.33 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.668 ( -4.926 14.969 9.869) 18.594 7.116 ( -19.600 10.836 -6.931) 23.444 7.633 ( 1.963 11.372 11.322) 16.167 8.023 ( -4.276 17.466 -6.738) 19.203 8.434 ( 14.071 -22.225 -0.043) 26.305 9.110 ( -0.674 -16.955 4.611) 17.584 9.333 ( -2.305 -1.264 7.352) 7.808 9.502 ( -7.179 -4.256 3.413) 9.016 10.461 ( -0.054 -0.616 0.912) 1.102 10.586 ( -5.690 -5.796 0.578) 8.142 11.170 ( 3.531 -0.805 -1.817) 4.052 11.373 ( 3.180 -3.715 -2.057) 5.305 11.619 ( 0.980 4.526 1.887) 5.001 11.713 ( 0.585 2.102 -2.599) 3.394 11.913 ( -2.562 3.365 -0.855) 4.315 12.131 ( -5.684 -1.606 -0.377) 5.918 13.153 ( 5.897 2.833 -2.576) 7.031 13.175 ( 5.458 2.801 -3.150) 6.896 ======================= Grid point 731 (234/240) ======================= q-point: ( 0.45 0.33 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.630 ( 2.147 13.918 3.327) 14.471 6.778 ( -12.058 11.960 -2.941) 17.237 7.733 ( 7.018 13.521 5.362) 16.150 7.894 ( -7.652 16.128 -0.219) 17.853 8.738 ( 14.238 -21.930 2.320) 26.250 8.994 ( -9.625 -19.140 4.223) 21.836 9.338 ( 1.668 -4.120 5.876) 7.368 9.390 ( -3.639 -4.915 3.895) 7.251 10.449 ( -0.252 -1.984 0.341) 2.029 10.480 ( -3.536 -3.684 0.254) 5.113 11.271 ( 5.605 -0.191 -2.000) 5.954 11.375 ( -3.350 -2.120 -2.139) 4.505 11.663 ( 3.103 4.102 0.428) 5.161 11.711 ( -1.096 2.544 -1.153) 3.000 11.913 ( 2.541 -0.305 -1.395) 2.915 12.006 ( -5.829 -2.284 -1.279) 6.390 13.241 ( 2.420 4.785 -1.970) 5.712 13.250 ( 1.607 4.757 -2.132) 5.455 ======================= Grid point 737 (235/240) ======================= q-point: ( 0.00 0.44 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.315 ( 0.000 5.381 18.491) 19.258 7.362 ( 0.000 0.590 15.138) 15.150 8.113 ( 0.000 0.957 -2.570) 2.742 8.131 ( 0.000 -0.241 -5.787) 5.792 8.712 ( 0.000 -1.471 1.430) 2.052 8.732 ( 0.000 -3.635 -0.110) 3.637 9.970 ( 0.000 4.223 2.606) 4.962 10.063 ( 0.000 -4.463 1.671) 4.766 10.176 ( 0.000 13.795 3.457) 14.222 10.365 ( 0.000 -3.553 -7.343) 8.157 11.455 ( 0.000 4.523 3.047) 5.453 11.497 ( 0.000 1.557 -0.438) 1.617 11.742 ( 0.000 1.699 6.324) 6.548 11.747 ( 0.000 1.406 8.194) 8.314 12.116 ( 0.000 3.231 2.833) 4.297 12.300 ( 0.000 -13.477 -4.228) 14.124 12.412 ( 0.000 4.412 -9.476) 10.453 12.512 ( 0.000 -6.006 -11.377) 12.865 ======================= Grid point 738 (236/240) ======================= q-point: ( 0.09 0.44 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.256 ( -3.473 9.422 16.471) 19.291 7.417 ( 3.312 -4.925 15.975) 17.042 8.114 ( 0.697 3.649 -4.006) 5.463 8.170 ( 1.552 -0.799 -6.412) 6.646 8.572 ( -10.535 3.607 0.927) 11.174 8.704 ( -3.564 -8.672 2.592) 9.728 9.890 ( -6.750 7.617 2.037) 10.379 10.014 ( -5.079 -4.198 1.709) 6.807 10.245 ( 5.529 9.384 2.969) 11.289 10.397 ( 3.120 -4.362 -5.978) 8.031 11.385 ( -6.531 4.421 2.969) 8.428 11.456 ( -3.721 0.140 2.136) 4.293 11.672 ( -4.059 0.479 4.734) 6.255 11.700 ( -2.256 -0.779 0.880) 2.544 12.219 ( 5.139 5.818 6.166) 9.914 12.356 ( -0.315 -3.772 5.447) 6.633 12.475 ( 9.830 -1.897 -14.982) 18.019 12.553 ( 5.298 -6.587 -12.629) 15.197 ======================= Grid point 739 (237/240) ======================= q-point: ( 0.18 0.44 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.192 ( -2.733 14.278 14.566) 20.579 7.491 ( 3.698 -12.831 14.979) 20.067 8.081 ( -8.452 3.884 -10.263) 13.851 8.101 ( -7.672 1.767 -3.536) 8.631 8.386 ( -3.512 11.020 0.540) 11.579 8.658 ( 0.786 -14.214 6.041) 15.464 9.717 ( -9.421 8.009 1.446) 12.449 9.851 ( -10.147 -4.174 2.442) 11.241 10.372 ( 6.029 5.625 1.732) 8.426 10.482 ( 4.333 -4.955 -2.983) 7.227 11.236 ( -6.462 3.772 2.592) 7.919 11.346 ( -6.019 -4.385 3.518) 8.236 11.630 ( -0.027 2.428 0.744) 2.539 11.683 ( 0.306 -1.642 -2.677) 3.155 12.225 ( -3.542 5.638 2.793) 7.221 12.308 ( -3.643 -1.560 2.165) 4.516 12.734 ( 13.277 -1.737 -7.102) 15.157 12.754 ( 12.483 -3.404 -8.337) 15.392 ======================= Grid point 740 (238/240) ======================= q-point: ( 0.27 0.44 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.124 ( -4.476 17.672 11.291) 21.443 7.501 ( -7.201 -16.609 7.854) 19.733 7.834 ( -6.720 9.707 1.455) 11.895 7.963 ( -3.737 -4.323 -7.525) 9.448 8.394 ( 1.534 14.983 -1.076) 15.100 8.720 ( 3.614 -15.987 5.161) 17.184 9.513 ( -9.672 5.293 3.353) 11.524 9.619 ( -11.350 -4.282 3.154) 12.534 10.467 ( 2.436 3.148 1.107) 4.131 10.540 ( 0.399 -4.278 -0.334) 4.309 11.149 ( -1.379 2.804 0.892) 3.249 11.253 ( -1.987 -5.746 1.455) 6.252 11.654 ( 1.935 3.032 -0.458) 3.626 11.703 ( 1.413 -1.244 -3.449) 3.930 12.120 ( -5.916 5.385 0.341) 8.007 12.209 ( -5.678 -2.816 0.608) 6.368 12.997 ( 11.507 0.333 -3.879) 12.148 13.011 ( 11.391 -0.911 -4.468) 12.269 ======================= Grid point 741 (239/240) ======================= q-point: ( 0.36 0.44 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.994 ( -7.133 15.129 5.999) 17.769 7.213 ( -15.512 -3.344 -0.984) 15.899 7.834 ( 4.607 8.453 5.302) 10.990 8.047 ( 10.291 -13.806 -0.766) 17.237 8.381 ( -3.736 17.112 -1.099) 17.550 8.745 ( -2.580 -17.733 3.059) 18.179 9.344 ( -5.645 2.158 6.531) 8.898 9.412 ( -7.731 -4.096 4.380) 9.784 10.469 ( -1.698 0.970 0.756) 2.096 10.499 ( -3.502 -2.354 0.546) 4.255 11.180 ( 3.771 2.277 -0.859) 4.489 11.268 ( 2.631 -5.538 -0.848) 6.190 11.698 ( 2.022 2.830 -0.766) 3.561 11.733 ( 1.245 -0.439 -2.972) 3.252 11.999 ( -5.213 4.456 -0.830) 6.908 12.081 ( -6.295 -3.205 -0.551) 7.085 13.200 ( 7.712 1.495 -2.096) 8.130 13.211 ( 7.467 0.531 -2.352) 7.847 ======================= Grid point 742 (240/240) ======================= q-point: ( 0.45 0.44 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 Number of triplets: 743 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.889 ( -1.659 9.311 1.751) 9.618 6.956 ( -8.195 3.491 -0.716) 8.936 7.999 ( 10.383 12.747 3.052) 16.722 8.220 ( -8.651 13.674 0.789) 16.200 8.321 ( 12.462 -15.411 1.770) 19.898 8.592 ( -11.422 -18.688 2.167) 22.009 9.289 ( -0.326 -0.640 7.145) 7.181 9.309 ( -2.462 -2.555 6.138) 7.090 10.429 ( -1.355 -0.198 0.249) 1.391 10.434 ( -1.970 -0.838 0.115) 2.144 11.271 ( 4.047 0.695 -1.678) 4.436 11.313 ( 0.527 -3.086 -1.723) 3.573 11.731 ( 1.182 2.060 -1.109) 2.622 11.746 ( -0.101 0.560 -1.917) 1.999 11.928 ( -0.981 1.558 -1.485) 2.366 11.965 ( -4.221 -1.800 -1.377) 4.791 13.311 ( 2.840 1.812 -1.254) 3.595 13.315 ( 2.446 1.437 -1.327) 3.132 =================== 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 3/26730 10.0 2232.616 5220.879 7297.099 0.000 0.000 -0.000 3/26730 20.0 7240.607 7718.305 9576.188 0.000 0.000 -0.000 3/26730 30.0 4932.723 4707.750 5535.354 0.000 0.000 -0.000 3/26730 40.0 2752.981 2817.519 3127.462 0.000 0.000 -0.000 3/26730 50.0 1512.002 1630.052 1746.255 0.000 0.000 -0.000 3/26730 60.0 893.494 983.459 1050.984 0.000 0.000 -0.000 3/26730 70.0 581.861 641.390 701.413 0.000 0.000 -0.000 3/26730 80.0 413.822 453.073 512.781 0.000 0.000 -0.000 3/26730 90.0 315.753 342.550 401.708 0.000 0.000 -0.000 3/26730 100.0 254.165 273.221 330.797 0.000 0.000 -0.000 3/26730 110.0 212.968 227.014 282.345 0.000 0.000 -0.000 3/26730 120.0 183.909 194.559 247.362 0.000 0.000 -0.000 3/26730 130.0 162.483 170.730 220.961 0.000 0.000 -0.000 3/26730 140.0 146.089 152.569 200.311 0.000 0.000 -0.000 3/26730 150.0 133.150 138.289 183.685 0.000 0.000 -0.000 3/26730 160.0 122.669 126.762 169.977 0.000 0.000 -0.000 3/26730 170.0 113.989 117.250 158.451 0.000 0.000 -0.000 3/26730 180.0 106.665 109.254 148.599 0.000 0.000 -0.000 3/26730 190.0 100.388 102.425 140.062 0.000 0.000 -0.000 3/26730 200.0 94.935 96.514 132.578 0.000 0.000 -0.000 3/26730 210.0 90.142 91.338 125.949 0.000 0.000 -0.000 3/26730 220.0 85.887 86.759 120.029 0.000 0.000 -0.000 3/26730 230.0 82.077 82.674 114.700 0.000 0.000 -0.000 3/26730 240.0 78.639 79.002 109.874 0.000 0.000 -0.000 3/26730 250.0 75.517 75.679 105.476 0.000 0.000 -0.000 3/26730 260.0 72.666 72.654 101.449 0.000 0.000 -0.000 3/26730 270.0 70.048 69.887 97.744 0.000 0.000 -0.000 3/26730 280.0 67.633 67.342 94.321 0.000 0.000 -0.000 3/26730 290.0 65.397 64.994 91.148 0.000 0.000 -0.000 3/26730 300.0 63.318 62.817 88.197 0.000 0.000 -0.000 3/26730 310.0 61.380 60.794 85.443 0.000 0.000 -0.000 3/26730 320.0 59.568 58.907 82.866 0.000 0.000 -0.000 3/26730 330.0 57.868 57.142 80.449 0.000 0.000 -0.000 3/26730 340.0 56.269 55.487 78.177 0.000 0.000 -0.000 3/26730 350.0 54.763 53.931 76.037 0.000 0.000 -0.000 3/26730 360.0 53.341 52.466 74.016 0.000 0.000 -0.000 3/26730 370.0 51.996 51.082 72.104 0.000 0.000 -0.000 3/26730 380.0 50.720 49.774 70.293 0.000 0.000 -0.000 3/26730 390.0 49.510 48.535 68.575 0.000 0.000 -0.000 3/26730 400.0 48.359 47.359 66.942 0.000 0.000 -0.000 3/26730 410.0 47.262 46.241 65.387 0.000 0.000 -0.000 3/26730 420.0 46.217 45.178 63.906 0.000 0.000 -0.000 3/26730 430.0 45.219 44.164 62.492 0.000 0.000 -0.000 3/26730 440.0 44.265 43.197 61.142 0.000 0.000 -0.000 3/26730 450.0 43.352 42.272 59.850 0.000 0.000 -0.000 3/26730 460.0 42.478 41.388 58.614 0.000 0.000 -0.000 3/26730 470.0 41.639 40.542 57.429 0.000 0.000 -0.000 3/26730 480.0 40.834 39.730 56.292 0.000 0.000 -0.000 3/26730 490.0 40.061 38.952 55.200 0.000 0.000 -0.000 3/26730 500.0 39.317 38.204 54.151 0.000 0.000 -0.000 3/26730 510.0 38.601 37.486 53.142 0.000 0.000 -0.000 3/26730 520.0 37.912 36.795 52.171 0.000 0.000 -0.000 3/26730 530.0 37.247 36.129 51.235 0.000 0.000 -0.000 3/26730 540.0 36.606 35.488 50.333 0.000 0.000 -0.000 3/26730 550.0 35.987 34.870 49.463 0.000 0.000 -0.000 3/26730 560.0 35.389 34.273 48.623 0.000 0.000 -0.000 3/26730 570.0 34.812 33.697 47.812 0.000 0.000 -0.000 3/26730 580.0 34.253 33.141 47.027 0.000 0.000 -0.000 3/26730 590.0 33.712 32.603 46.269 0.000 0.000 -0.000 3/26730 600.0 33.189 32.082 45.534 0.000 0.000 -0.000 3/26730 610.0 32.681 31.578 44.823 0.000 0.000 -0.000 3/26730 620.0 32.190 31.090 44.135 0.000 0.000 -0.000 3/26730 630.0 31.713 30.618 43.467 0.000 0.000 -0.000 3/26730 640.0 31.250 30.160 42.820 0.000 0.000 -0.000 3/26730 650.0 30.801 29.715 42.192 0.000 0.000 -0.000 3/26730 660.0 30.365 29.284 41.582 0.000 0.000 -0.000 3/26730 670.0 29.942 28.865 40.990 0.000 0.000 -0.000 3/26730 680.0 29.530 28.458 40.415 0.000 0.000 -0.000 3/26730 690.0 29.129 28.063 39.856 0.000 0.000 -0.000 3/26730 700.0 28.739 27.678 39.312 0.000 0.000 -0.000 3/26730 710.0 28.360 27.305 38.783 0.000 0.000 -0.000 3/26730 720.0 27.991 26.941 38.268 0.000 0.000 -0.000 3/26730 730.0 27.632 26.587 37.767 0.000 0.000 -0.000 3/26730 740.0 27.281 26.242 37.279 0.000 0.000 -0.000 3/26730 750.0 26.940 25.907 36.804 0.000 0.000 -0.000 3/26730 760.0 26.607 25.580 36.341 0.000 0.000 -0.000 3/26730 770.0 26.282 25.261 35.889 0.000 0.000 -0.000 3/26730 780.0 25.965 24.950 35.448 0.000 0.000 -0.000 3/26730 790.0 25.656 24.647 35.019 0.000 0.000 -0.000 3/26730 800.0 25.355 24.351 34.599 0.000 0.000 -0.000 3/26730 810.0 25.060 24.062 34.190 0.000 0.000 -0.000 3/26730 820.0 24.772 23.780 33.790 0.000 0.000 -0.000 3/26730 830.0 24.491 23.505 33.400 0.000 0.000 -0.000 3/26730 840.0 24.216 23.236 33.019 0.000 0.000 -0.000 3/26730 850.0 23.947 22.973 32.646 0.000 0.000 -0.000 3/26730 860.0 23.685 22.716 32.282 0.000 0.000 -0.000 3/26730 870.0 23.428 22.465 31.925 0.000 0.000 -0.000 3/26730 880.0 23.176 22.219 31.577 0.000 0.000 -0.000 3/26730 890.0 22.930 21.979 31.236 0.000 0.000 -0.000 3/26730 900.0 22.690 21.744 30.903 0.000 0.000 -0.000 3/26730 910.0 22.454 21.514 30.576 0.000 0.000 -0.000 3/26730 920.0 22.223 21.289 30.257 0.000 0.000 -0.000 3/26730 930.0 21.997 21.069 29.944 0.000 0.000 -0.000 3/26730 940.0 21.775 20.853 29.638 0.000 0.000 -0.000 3/26730 950.0 21.558 20.641 29.338 0.000 0.000 -0.000 3/26730 960.0 21.346 20.434 29.043 0.000 0.000 -0.000 3/26730 970.0 21.137 20.231 28.755 0.000 0.000 -0.000 3/26730 980.0 20.932 20.032 28.473 0.000 0.000 -0.000 3/26730 990.0 20.732 19.837 28.196 0.000 0.000 -0.000 3/26730 1000.0 20.535 19.646 27.924 0.000 0.000 -0.000 3/26730 Thermal conductivity related properties were written into "kappa-m11915.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 18:53:49]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|