----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 00:10:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [4 4 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) Number of symmetry operations in supercell: 384 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.853131507978244 0.000000000000000 0.000000000000000 b -1.926565753989122 3.336909770031402 0.000000000000000 c 0.000000000000000 0.000000000000000 6.456078860000000 Atomic positions (fractional): *1 Sc 0.00000000000000 0.00000000000000 0.00000000000000 44.956 *2 Se 0.66666666666667 0.33333333333333 0.76230408228453 78.960 3 Se 0.33333333333333 0.66666666666667 0.23769591771547 78.960 *4 Ag 0.00000000000000 0.00000000000000 0.50000000000000 107.868 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.853131507978244 0.000000000000000 0.000000000000000 b -1.926565753989122 3.336909770031402 0.000000000000000 c 0.000000000000000 0.000000000000000 6.456078860000000 Atomic positions (fractional): *1 Sc 0.00000000000000 0.00000000000000 0.00000000000000 44.956 > 1 *2 Se 0.66666666666667 0.33333333333333 0.76230408228453 78.960 > 2 3 Se 0.33333333333333 0.66666666666667 0.23769591771547 78.960 > 3 *4 Ag 0.00000000000000 0.00000000000000 0.50000000000000 107.868 > 4 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.412526031912977 0.000000000000000 0.000000000000000 b -7.706263015956488 13.347639080125608 0.000000000000000 c 0.000000000000000 0.000000000000000 12.912157720000000 Atomic positions (fractional): *1 Sc 0.00000000000000 0.00000000000000 0.00000000000000 44.956 > 1 2 Sc 0.25000000000000 0.00000000000000 0.00000000000000 44.956 > 1 3 Sc 0.50000000000000 0.00000000000000 0.00000000000000 44.956 > 1 4 Sc 0.75000000000000 0.00000000000000 0.00000000000000 44.956 > 1 5 Sc 0.00000000000000 0.25000000000000 0.00000000000000 44.956 > 1 6 Sc 0.25000000000000 0.25000000000000 0.00000000000000 44.956 > 1 7 Sc 0.50000000000000 0.25000000000000 0.00000000000000 44.956 > 1 8 Sc 0.75000000000000 0.25000000000000 0.00000000000000 44.956 > 1 9 Sc 0.00000000000000 0.50000000000000 0.00000000000000 44.956 > 1 10 Sc 0.25000000000000 0.50000000000000 0.00000000000000 44.956 > 1 11 Sc 0.50000000000000 0.50000000000000 0.00000000000000 44.956 > 1 12 Sc 0.75000000000000 0.50000000000000 0.00000000000000 44.956 > 1 13 Sc 0.00000000000000 0.75000000000000 0.00000000000000 44.956 > 1 14 Sc 0.25000000000000 0.75000000000000 0.00000000000000 44.956 > 1 15 Sc 0.50000000000000 0.75000000000000 0.00000000000000 44.956 > 1 16 Sc 0.75000000000000 0.75000000000000 0.00000000000000 44.956 > 1 17 Sc 0.00000000000000 0.00000000000000 0.50000000000000 44.956 > 1 18 Sc 0.25000000000000 0.00000000000000 0.50000000000000 44.956 > 1 19 Sc 0.50000000000000 0.00000000000000 0.50000000000000 44.956 > 1 20 Sc 0.75000000000000 0.00000000000000 0.50000000000000 44.956 > 1 21 Sc 0.00000000000000 0.25000000000000 0.50000000000000 44.956 > 1 22 Sc 0.25000000000000 0.25000000000000 0.50000000000000 44.956 > 1 23 Sc 0.50000000000000 0.25000000000000 0.50000000000000 44.956 > 1 24 Sc 0.75000000000000 0.25000000000000 0.50000000000000 44.956 > 1 25 Sc 0.00000000000000 0.50000000000000 0.50000000000000 44.956 > 1 26 Sc 0.25000000000000 0.50000000000000 0.50000000000000 44.956 > 1 27 Sc 0.50000000000000 0.50000000000000 0.50000000000000 44.956 > 1 28 Sc 0.75000000000000 0.50000000000000 0.50000000000000 44.956 > 1 29 Sc 0.00000000000000 0.75000000000000 0.50000000000000 44.956 > 1 30 Sc 0.25000000000000 0.75000000000000 0.50000000000000 44.956 > 1 31 Sc 0.50000000000000 0.75000000000000 0.50000000000000 44.956 > 1 32 Sc 0.75000000000000 0.75000000000000 0.50000000000000 44.956 > 1 *33 Se 0.16666666666667 0.08333333333333 0.38115204114226 78.960 > 2 34 Se 0.41666666666667 0.08333333333333 0.38115204114226 78.960 > 2 35 Se 0.66666666666667 0.08333333333333 0.38115204114226 78.960 > 2 36 Se 0.91666666666667 0.08333333333333 0.38115204114226 78.960 > 2 37 Se 0.16666666666667 0.33333333333333 0.38115204114226 78.960 > 2 38 Se 0.41666666666667 0.33333333333333 0.38115204114226 78.960 > 2 39 Se 0.66666666666667 0.33333333333333 0.38115204114226 78.960 > 2 40 Se 0.91666666666667 0.33333333333333 0.38115204114226 78.960 > 2 41 Se 0.16666666666667 0.58333333333333 0.38115204114226 78.960 > 2 42 Se 0.41666666666667 0.58333333333333 0.38115204114226 78.960 > 2 43 Se 0.66666666666667 0.58333333333333 0.38115204114226 78.960 > 2 44 Se 0.91666666666667 0.58333333333333 0.38115204114226 78.960 > 2 45 Se 0.16666666666667 0.83333333333333 0.38115204114226 78.960 > 2 46 Se 0.41666666666667 0.83333333333333 0.38115204114226 78.960 > 2 47 Se 0.66666666666667 0.83333333333333 0.38115204114226 78.960 > 2 48 Se 0.91666666666667 0.83333333333333 0.38115204114226 78.960 > 2 49 Se 0.16666666666667 0.08333333333333 0.88115204114226 78.960 > 2 50 Se 0.41666666666667 0.08333333333333 0.88115204114226 78.960 > 2 51 Se 0.66666666666667 0.08333333333333 0.88115204114226 78.960 > 2 52 Se 0.91666666666667 0.08333333333333 0.88115204114226 78.960 > 2 53 Se 0.16666666666667 0.33333333333333 0.88115204114226 78.960 > 2 54 Se 0.41666666666667 0.33333333333333 0.88115204114226 78.960 > 2 55 Se 0.66666666666667 0.33333333333333 0.88115204114226 78.960 > 2 56 Se 0.91666666666667 0.33333333333333 0.88115204114226 78.960 > 2 57 Se 0.16666666666667 0.58333333333333 0.88115204114226 78.960 > 2 58 Se 0.41666666666667 0.58333333333333 0.88115204114226 78.960 > 2 59 Se 0.66666666666667 0.58333333333333 0.88115204114226 78.960 > 2 60 Se 0.91666666666667 0.58333333333333 0.88115204114226 78.960 > 2 61 Se 0.16666666666667 0.83333333333333 0.88115204114226 78.960 > 2 62 Se 0.41666666666667 0.83333333333333 0.88115204114226 78.960 > 2 63 Se 0.66666666666667 0.83333333333333 0.88115204114226 78.960 > 2 64 Se 0.91666666666667 0.83333333333333 0.88115204114226 78.960 > 2 65 Se 0.08333333333333 0.16666666666667 0.11884795885774 78.960 > 3 66 Se 0.33333333333333 0.16666666666667 0.11884795885774 78.960 > 3 67 Se 0.58333333333333 0.16666666666667 0.11884795885774 78.960 > 3 68 Se 0.83333333333333 0.16666666666667 0.11884795885774 78.960 > 3 69 Se 0.08333333333333 0.41666666666667 0.11884795885774 78.960 > 3 70 Se 0.33333333333333 0.41666666666667 0.11884795885774 78.960 > 3 71 Se 0.58333333333333 0.41666666666667 0.11884795885774 78.960 > 3 72 Se 0.83333333333333 0.41666666666667 0.11884795885774 78.960 > 3 73 Se 0.08333333333333 0.66666666666667 0.11884795885774 78.960 > 3 74 Se 0.33333333333333 0.66666666666667 0.11884795885774 78.960 > 3 75 Se 0.58333333333333 0.66666666666667 0.11884795885774 78.960 > 3 76 Se 0.83333333333333 0.66666666666667 0.11884795885774 78.960 > 3 77 Se 0.08333333333333 0.91666666666667 0.11884795885774 78.960 > 3 78 Se 0.33333333333333 0.91666666666667 0.11884795885774 78.960 > 3 79 Se 0.58333333333333 0.91666666666667 0.11884795885774 78.960 > 3 80 Se 0.83333333333333 0.91666666666667 0.11884795885774 78.960 > 3 81 Se 0.08333333333333 0.16666666666667 0.61884795885774 78.960 > 3 82 Se 0.33333333333333 0.16666666666667 0.61884795885774 78.960 > 3 83 Se 0.58333333333333 0.16666666666667 0.61884795885774 78.960 > 3 84 Se 0.83333333333333 0.16666666666667 0.61884795885774 78.960 > 3 85 Se 0.08333333333333 0.41666666666667 0.61884795885774 78.960 > 3 86 Se 0.33333333333333 0.41666666666667 0.61884795885774 78.960 > 3 87 Se 0.58333333333333 0.41666666666667 0.61884795885774 78.960 > 3 88 Se 0.83333333333333 0.41666666666667 0.61884795885774 78.960 > 3 89 Se 0.08333333333333 0.66666666666667 0.61884795885774 78.960 > 3 90 Se 0.33333333333333 0.66666666666667 0.61884795885774 78.960 > 3 91 Se 0.58333333333333 0.66666666666667 0.61884795885774 78.960 > 3 92 Se 0.83333333333333 0.66666666666667 0.61884795885774 78.960 > 3 93 Se 0.08333333333333 0.91666666666667 0.61884795885774 78.960 > 3 94 Se 0.33333333333333 0.91666666666667 0.61884795885774 78.960 > 3 95 Se 0.58333333333333 0.91666666666667 0.61884795885774 78.960 > 3 96 Se 0.83333333333333 0.91666666666667 0.61884795885774 78.960 > 3 *97 Ag 0.00000000000000 0.00000000000000 0.25000000000000 107.868 > 4 98 Ag 0.25000000000000 0.00000000000000 0.25000000000000 107.868 > 4 99 Ag 0.50000000000000 0.00000000000000 0.25000000000000 107.868 > 4 100 Ag 0.75000000000000 0.00000000000000 0.25000000000000 107.868 > 4 101 Ag 0.00000000000000 0.25000000000000 0.25000000000000 107.868 > 4 102 Ag 0.25000000000000 0.25000000000000 0.25000000000000 107.868 > 4 103 Ag 0.50000000000000 0.25000000000000 0.25000000000000 107.868 > 4 104 Ag 0.75000000000000 0.25000000000000 0.25000000000000 107.868 > 4 105 Ag 0.00000000000000 0.50000000000000 0.25000000000000 107.868 > 4 106 Ag 0.25000000000000 0.50000000000000 0.25000000000000 107.868 > 4 107 Ag 0.50000000000000 0.50000000000000 0.25000000000000 107.868 > 4 108 Ag 0.75000000000000 0.50000000000000 0.25000000000000 107.868 > 4 109 Ag 0.00000000000000 0.75000000000000 0.25000000000000 107.868 > 4 110 Ag 0.25000000000000 0.75000000000000 0.25000000000000 107.868 > 4 111 Ag 0.50000000000000 0.75000000000000 0.25000000000000 107.868 > 4 112 Ag 0.75000000000000 0.75000000000000 0.25000000000000 107.868 > 4 113 Ag 0.00000000000000 0.00000000000000 0.75000000000000 107.868 > 4 114 Ag 0.25000000000000 0.00000000000000 0.75000000000000 107.868 > 4 115 Ag 0.50000000000000 0.00000000000000 0.75000000000000 107.868 > 4 116 Ag 0.75000000000000 0.00000000000000 0.75000000000000 107.868 > 4 117 Ag 0.00000000000000 0.25000000000000 0.75000000000000 107.868 > 4 118 Ag 0.25000000000000 0.25000000000000 0.75000000000000 107.868 > 4 119 Ag 0.50000000000000 0.25000000000000 0.75000000000000 107.868 > 4 120 Ag 0.75000000000000 0.25000000000000 0.75000000000000 107.868 > 4 121 Ag 0.00000000000000 0.50000000000000 0.75000000000000 107.868 > 4 122 Ag 0.25000000000000 0.50000000000000 0.75000000000000 107.868 > 4 123 Ag 0.50000000000000 0.50000000000000 0.75000000000000 107.868 > 4 124 Ag 0.75000000000000 0.50000000000000 0.75000000000000 107.868 > 4 125 Ag 0.00000000000000 0.75000000000000 0.75000000000000 107.868 > 4 126 Ag 0.25000000000000 0.75000000000000 0.75000000000000 107.868 > 4 127 Ag 0.50000000000000 0.75000000000000 0.75000000000000 107.868 > 4 128 Ag 0.75000000000000 0.75000000000000 0.75000000000000 107.868 > 4 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 16.2289969 0.0000000 0.0000000 0.0000000 16.2289969 0.0000000 0.0000000 0.0000000 14.3105528 -------------------------- Born effective charges -------------------------- 1 Sc 5.2345523 -0.0000000 0.0000000 0.0000000 5.2345523 0.0000000 0.0000000 0.0000000 3.3709708 2 Se -3.5510463 0.0000000 0.0000000 -0.0000000 -3.5510463 0.0000000 0.0000000 0.0000000 -2.4690459 3 Se -3.5510463 0.0000000 0.0000000 -0.0000000 -3.5510463 0.0000000 0.0000000 0.0000000 -2.4690459 4 Ag 1.8675403 0.0000000 0.0000000 0.0000000 1.8675403 0.0000000 0.0000000 0.0000000 1.5671209 ---------------------------------------------------------------------------- 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: 384/384 Permutation basis: 2856/2856 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 260 Number of blocks in projector: 204 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 119 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 82 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 59 Use standard eigh solver. Tree of FC basis block matrices: - (260, 254), data: False |-- (59, 56), data: True |-- (82, 82), data: True |-- (119, 116), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.010 Solver_block: 80 / 80 - Time: 0.184 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.195 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 384/384 Permutation basis: 2856/2856 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 260 Number of blocks in projector: 204 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 119 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 82 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 59 Use standard eigh solver. Tree of FC basis block matrices: - (260, 254), data: False |-- (59, 56), data: True |-- (82, 82), data: True |-- (119, 116), 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 2026-01-08 00:10:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:10:39]------------------------- 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): [4 4 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.853131507978244 0.000000000000000 0.000000000000000 b -1.926565753989122 3.336909770031402 0.000000000000000 c 0.000000000000000 0.000000000000000 6.456078860000000 Atomic positions (fractional): 1 Sc 0.00000000000000 0.00000000000000 0.00000000000000 44.956 2 Se 0.66666666666667 0.33333333333333 0.76230408228453 78.960 3 Se 0.33333333333333 0.66666666666667 0.23769591771547 78.960 4 Ag 0.00000000000000 0.00000000000000 0.50000000000000 107.868 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.412526031912977 0.000000000000000 0.000000000000000 b -7.706263015956488 13.347639080125608 0.000000000000000 c 0.000000000000000 0.000000000000000 12.912157720000000 Atomic positions (fractional): 1 Sc 0.00000000000000 0.00000000000000 0.00000000000000 44.956 > 1 2 Sc 0.25000000000000 0.00000000000000 0.00000000000000 44.956 > 1 3 Sc 0.50000000000000 0.00000000000000 0.00000000000000 44.956 > 1 4 Sc 0.75000000000000 0.00000000000000 0.00000000000000 44.956 > 1 5 Sc 0.00000000000000 0.25000000000000 0.00000000000000 44.956 > 1 6 Sc 0.25000000000000 0.25000000000000 0.00000000000000 44.956 > 1 7 Sc 0.50000000000000 0.25000000000000 0.00000000000000 44.956 > 1 8 Sc 0.75000000000000 0.25000000000000 0.00000000000000 44.956 > 1 9 Sc 0.00000000000000 0.50000000000000 0.00000000000000 44.956 > 1 10 Sc 0.25000000000000 0.50000000000000 0.00000000000000 44.956 > 1 11 Sc 0.50000000000000 0.50000000000000 0.00000000000000 44.956 > 1 12 Sc 0.75000000000000 0.50000000000000 0.00000000000000 44.956 > 1 13 Sc 0.00000000000000 0.75000000000000 0.00000000000000 44.956 > 1 14 Sc 0.25000000000000 0.75000000000000 0.00000000000000 44.956 > 1 15 Sc 0.50000000000000 0.75000000000000 0.00000000000000 44.956 > 1 16 Sc 0.75000000000000 0.75000000000000 0.00000000000000 44.956 > 1 17 Sc 0.00000000000000 0.00000000000000 0.50000000000000 44.956 > 1 18 Sc 0.25000000000000 0.00000000000000 0.50000000000000 44.956 > 1 19 Sc 0.50000000000000 0.00000000000000 0.50000000000000 44.956 > 1 20 Sc 0.75000000000000 0.00000000000000 0.50000000000000 44.956 > 1 21 Sc 0.00000000000000 0.25000000000000 0.50000000000000 44.956 > 1 22 Sc 0.25000000000000 0.25000000000000 0.50000000000000 44.956 > 1 23 Sc 0.50000000000000 0.25000000000000 0.50000000000000 44.956 > 1 24 Sc 0.75000000000000 0.25000000000000 0.50000000000000 44.956 > 1 25 Sc 0.00000000000000 0.50000000000000 0.50000000000000 44.956 > 1 26 Sc 0.25000000000000 0.50000000000000 0.50000000000000 44.956 > 1 27 Sc 0.50000000000000 0.50000000000000 0.50000000000000 44.956 > 1 28 Sc 0.75000000000000 0.50000000000000 0.50000000000000 44.956 > 1 29 Sc 0.00000000000000 0.75000000000000 0.50000000000000 44.956 > 1 30 Sc 0.25000000000000 0.75000000000000 0.50000000000000 44.956 > 1 31 Sc 0.50000000000000 0.75000000000000 0.50000000000000 44.956 > 1 32 Sc 0.75000000000000 0.75000000000000 0.50000000000000 44.956 > 1 33 Se 0.16666666666667 0.08333333333333 0.38115204114226 78.960 > 33 34 Se 0.41666666666667 0.08333333333333 0.38115204114226 78.960 > 33 35 Se 0.66666666666667 0.08333333333333 0.38115204114226 78.960 > 33 36 Se 0.91666666666667 0.08333333333333 0.38115204114226 78.960 > 33 37 Se 0.16666666666667 0.33333333333333 0.38115204114226 78.960 > 33 38 Se 0.41666666666667 0.33333333333333 0.38115204114226 78.960 > 33 39 Se 0.66666666666667 0.33333333333333 0.38115204114226 78.960 > 33 40 Se 0.91666666666667 0.33333333333333 0.38115204114226 78.960 > 33 41 Se 0.16666666666667 0.58333333333333 0.38115204114226 78.960 > 33 42 Se 0.41666666666667 0.58333333333333 0.38115204114226 78.960 > 33 43 Se 0.66666666666667 0.58333333333333 0.38115204114226 78.960 > 33 44 Se 0.91666666666667 0.58333333333333 0.38115204114226 78.960 > 33 45 Se 0.16666666666667 0.83333333333333 0.38115204114226 78.960 > 33 46 Se 0.41666666666667 0.83333333333333 0.38115204114226 78.960 > 33 47 Se 0.66666666666667 0.83333333333333 0.38115204114226 78.960 > 33 48 Se 0.91666666666667 0.83333333333333 0.38115204114226 78.960 > 33 49 Se 0.16666666666667 0.08333333333333 0.88115204114226 78.960 > 33 50 Se 0.41666666666667 0.08333333333333 0.88115204114226 78.960 > 33 51 Se 0.66666666666667 0.08333333333333 0.88115204114226 78.960 > 33 52 Se 0.91666666666667 0.08333333333333 0.88115204114226 78.960 > 33 53 Se 0.16666666666667 0.33333333333333 0.88115204114226 78.960 > 33 54 Se 0.41666666666667 0.33333333333333 0.88115204114226 78.960 > 33 55 Se 0.66666666666667 0.33333333333333 0.88115204114226 78.960 > 33 56 Se 0.91666666666667 0.33333333333333 0.88115204114226 78.960 > 33 57 Se 0.16666666666667 0.58333333333333 0.88115204114226 78.960 > 33 58 Se 0.41666666666667 0.58333333333333 0.88115204114226 78.960 > 33 59 Se 0.66666666666667 0.58333333333333 0.88115204114226 78.960 > 33 60 Se 0.91666666666667 0.58333333333333 0.88115204114226 78.960 > 33 61 Se 0.16666666666667 0.83333333333333 0.88115204114226 78.960 > 33 62 Se 0.41666666666667 0.83333333333333 0.88115204114226 78.960 > 33 63 Se 0.66666666666667 0.83333333333333 0.88115204114226 78.960 > 33 64 Se 0.91666666666667 0.83333333333333 0.88115204114226 78.960 > 33 65 Se 0.08333333333333 0.16666666666667 0.11884795885774 78.960 > 65 66 Se 0.33333333333333 0.16666666666667 0.11884795885774 78.960 > 65 67 Se 0.58333333333333 0.16666666666667 0.11884795885774 78.960 > 65 68 Se 0.83333333333333 0.16666666666667 0.11884795885774 78.960 > 65 69 Se 0.08333333333333 0.41666666666667 0.11884795885774 78.960 > 65 70 Se 0.33333333333333 0.41666666666667 0.11884795885774 78.960 > 65 71 Se 0.58333333333333 0.41666666666667 0.11884795885774 78.960 > 65 72 Se 0.83333333333333 0.41666666666667 0.11884795885774 78.960 > 65 73 Se 0.08333333333333 0.66666666666667 0.11884795885774 78.960 > 65 74 Se 0.33333333333333 0.66666666666667 0.11884795885774 78.960 > 65 75 Se 0.58333333333333 0.66666666666667 0.11884795885774 78.960 > 65 76 Se 0.83333333333333 0.66666666666667 0.11884795885774 78.960 > 65 77 Se 0.08333333333333 0.91666666666667 0.11884795885774 78.960 > 65 78 Se 0.33333333333333 0.91666666666667 0.11884795885774 78.960 > 65 79 Se 0.58333333333333 0.91666666666667 0.11884795885774 78.960 > 65 80 Se 0.83333333333333 0.91666666666667 0.11884795885774 78.960 > 65 81 Se 0.08333333333333 0.16666666666667 0.61884795885774 78.960 > 65 82 Se 0.33333333333333 0.16666666666667 0.61884795885774 78.960 > 65 83 Se 0.58333333333333 0.16666666666667 0.61884795885774 78.960 > 65 84 Se 0.83333333333333 0.16666666666667 0.61884795885774 78.960 > 65 85 Se 0.08333333333333 0.41666666666667 0.61884795885774 78.960 > 65 86 Se 0.33333333333333 0.41666666666667 0.61884795885774 78.960 > 65 87 Se 0.58333333333333 0.41666666666667 0.61884795885774 78.960 > 65 88 Se 0.83333333333333 0.41666666666667 0.61884795885774 78.960 > 65 89 Se 0.08333333333333 0.66666666666667 0.61884795885774 78.960 > 65 90 Se 0.33333333333333 0.66666666666667 0.61884795885774 78.960 > 65 91 Se 0.58333333333333 0.66666666666667 0.61884795885774 78.960 > 65 92 Se 0.83333333333333 0.66666666666667 0.61884795885774 78.960 > 65 93 Se 0.08333333333333 0.91666666666667 0.61884795885774 78.960 > 65 94 Se 0.33333333333333 0.91666666666667 0.61884795885774 78.960 > 65 95 Se 0.58333333333333 0.91666666666667 0.61884795885774 78.960 > 65 96 Se 0.83333333333333 0.91666666666667 0.61884795885774 78.960 > 65 97 Ag 0.00000000000000 0.00000000000000 0.25000000000000 107.868 > 97 98 Ag 0.25000000000000 0.00000000000000 0.25000000000000 107.868 > 97 99 Ag 0.50000000000000 0.00000000000000 0.25000000000000 107.868 > 97 100 Ag 0.75000000000000 0.00000000000000 0.25000000000000 107.868 > 97 101 Ag 0.00000000000000 0.25000000000000 0.25000000000000 107.868 > 97 102 Ag 0.25000000000000 0.25000000000000 0.25000000000000 107.868 > 97 103 Ag 0.50000000000000 0.25000000000000 0.25000000000000 107.868 > 97 104 Ag 0.75000000000000 0.25000000000000 0.25000000000000 107.868 > 97 105 Ag 0.00000000000000 0.50000000000000 0.25000000000000 107.868 > 97 106 Ag 0.25000000000000 0.50000000000000 0.25000000000000 107.868 > 97 107 Ag 0.50000000000000 0.50000000000000 0.25000000000000 107.868 > 97 108 Ag 0.75000000000000 0.50000000000000 0.25000000000000 107.868 > 97 109 Ag 0.00000000000000 0.75000000000000 0.25000000000000 107.868 > 97 110 Ag 0.25000000000000 0.75000000000000 0.25000000000000 107.868 > 97 111 Ag 0.50000000000000 0.75000000000000 0.25000000000000 107.868 > 97 112 Ag 0.75000000000000 0.75000000000000 0.25000000000000 107.868 > 97 113 Ag 0.00000000000000 0.00000000000000 0.75000000000000 107.868 > 97 114 Ag 0.25000000000000 0.00000000000000 0.75000000000000 107.868 > 97 115 Ag 0.50000000000000 0.00000000000000 0.75000000000000 107.868 > 97 116 Ag 0.75000000000000 0.00000000000000 0.75000000000000 107.868 > 97 117 Ag 0.00000000000000 0.25000000000000 0.75000000000000 107.868 > 97 118 Ag 0.25000000000000 0.25000000000000 0.75000000000000 107.868 > 97 119 Ag 0.50000000000000 0.25000000000000 0.75000000000000 107.868 > 97 120 Ag 0.75000000000000 0.25000000000000 0.75000000000000 107.868 > 97 121 Ag 0.00000000000000 0.50000000000000 0.75000000000000 107.868 > 97 122 Ag 0.25000000000000 0.50000000000000 0.75000000000000 107.868 > 97 123 Ag 0.50000000000000 0.50000000000000 0.75000000000000 107.868 > 97 124 Ag 0.75000000000000 0.50000000000000 0.75000000000000 107.868 > 97 125 Ag 0.00000000000000 0.75000000000000 0.75000000000000 107.868 > 97 126 Ag 0.25000000000000 0.75000000000000 0.75000000000000 107.868 > 97 127 Ag 0.50000000000000 0.75000000000000 0.75000000000000 107.868 > 97 128 Ag 0.75000000000000 0.75000000000000 0.75000000000000 107.868 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 16.2289969 0.0000000 0.0000000 0.0000000 16.2289969 0.0000000 0.0000000 0.0000000 14.3105528 -------------------------- Born effective charges -------------------------- 1 Sc 5.2345523 -0.0000000 0.0000000 0.0000000 5.2345523 0.0000000 0.0000000 0.0000000 3.3709708 2 Se -3.5510463 0.0000000 0.0000000 -0.0000000 -3.5510463 0.0000000 0.0000000 0.0000000 -2.4690459 3 Se -3.5510463 0.0000000 0.0000000 -0.0000000 -3.5510463 0.0000000 0.0000000 0.0000000 -2.4690459 4 Ag 1.8675403 0.0000000 0.0000000 0.0000000 1.8675403 0.0000000 0.0000000 0.0000000 1.5671209 ---------------------------------------------------------------------------- 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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 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: -0.00000071 (zzz) -0.00000071 (zzz) -0.00000071 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:10:44]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:10:45]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [4 4 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.853131507978244 0.000000000000000 0.000000000000000 b -1.926565753989122 3.336909770031402 0.000000000000000 c 0.000000000000000 0.000000000000000 6.456078860000000 Atomic positions (fractional): 1 Sc 0.00000000000000 0.00000000000000 0.00000000000000 44.956 2 Se 0.66666666666667 0.33333333333333 0.76230408228453 78.960 3 Se 0.33333333333333 0.66666666666667 0.23769591771547 78.960 4 Ag 0.00000000000000 0.00000000000000 0.50000000000000 107.868 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.412526031912977 0.000000000000000 0.000000000000000 b -7.706263015956488 13.347639080125608 0.000000000000000 c 0.000000000000000 0.000000000000000 12.912157720000000 Atomic positions (fractional): 1 Sc 0.00000000000000 0.00000000000000 0.00000000000000 44.956 > 1 2 Sc 0.25000000000000 0.00000000000000 0.00000000000000 44.956 > 1 3 Sc 0.50000000000000 0.00000000000000 0.00000000000000 44.956 > 1 4 Sc 0.75000000000000 0.00000000000000 0.00000000000000 44.956 > 1 5 Sc 0.00000000000000 0.25000000000000 0.00000000000000 44.956 > 1 6 Sc 0.25000000000000 0.25000000000000 0.00000000000000 44.956 > 1 7 Sc 0.50000000000000 0.25000000000000 0.00000000000000 44.956 > 1 8 Sc 0.75000000000000 0.25000000000000 0.00000000000000 44.956 > 1 9 Sc 0.00000000000000 0.50000000000000 0.00000000000000 44.956 > 1 10 Sc 0.25000000000000 0.50000000000000 0.00000000000000 44.956 > 1 11 Sc 0.50000000000000 0.50000000000000 0.00000000000000 44.956 > 1 12 Sc 0.75000000000000 0.50000000000000 0.00000000000000 44.956 > 1 13 Sc 0.00000000000000 0.75000000000000 0.00000000000000 44.956 > 1 14 Sc 0.25000000000000 0.75000000000000 0.00000000000000 44.956 > 1 15 Sc 0.50000000000000 0.75000000000000 0.00000000000000 44.956 > 1 16 Sc 0.75000000000000 0.75000000000000 0.00000000000000 44.956 > 1 17 Sc 0.00000000000000 0.00000000000000 0.50000000000000 44.956 > 1 18 Sc 0.25000000000000 0.00000000000000 0.50000000000000 44.956 > 1 19 Sc 0.50000000000000 0.00000000000000 0.50000000000000 44.956 > 1 20 Sc 0.75000000000000 0.00000000000000 0.50000000000000 44.956 > 1 21 Sc 0.00000000000000 0.25000000000000 0.50000000000000 44.956 > 1 22 Sc 0.25000000000000 0.25000000000000 0.50000000000000 44.956 > 1 23 Sc 0.50000000000000 0.25000000000000 0.50000000000000 44.956 > 1 24 Sc 0.75000000000000 0.25000000000000 0.50000000000000 44.956 > 1 25 Sc 0.00000000000000 0.50000000000000 0.50000000000000 44.956 > 1 26 Sc 0.25000000000000 0.50000000000000 0.50000000000000 44.956 > 1 27 Sc 0.50000000000000 0.50000000000000 0.50000000000000 44.956 > 1 28 Sc 0.75000000000000 0.50000000000000 0.50000000000000 44.956 > 1 29 Sc 0.00000000000000 0.75000000000000 0.50000000000000 44.956 > 1 30 Sc 0.25000000000000 0.75000000000000 0.50000000000000 44.956 > 1 31 Sc 0.50000000000000 0.75000000000000 0.50000000000000 44.956 > 1 32 Sc 0.75000000000000 0.75000000000000 0.50000000000000 44.956 > 1 33 Se 0.16666666666667 0.08333333333333 0.38115204114226 78.960 > 33 34 Se 0.41666666666667 0.08333333333333 0.38115204114226 78.960 > 33 35 Se 0.66666666666667 0.08333333333333 0.38115204114226 78.960 > 33 36 Se 0.91666666666667 0.08333333333333 0.38115204114226 78.960 > 33 37 Se 0.16666666666667 0.33333333333333 0.38115204114226 78.960 > 33 38 Se 0.41666666666667 0.33333333333333 0.38115204114226 78.960 > 33 39 Se 0.66666666666667 0.33333333333333 0.38115204114226 78.960 > 33 40 Se 0.91666666666667 0.33333333333333 0.38115204114226 78.960 > 33 41 Se 0.16666666666667 0.58333333333333 0.38115204114226 78.960 > 33 42 Se 0.41666666666667 0.58333333333333 0.38115204114226 78.960 > 33 43 Se 0.66666666666667 0.58333333333333 0.38115204114226 78.960 > 33 44 Se 0.91666666666667 0.58333333333333 0.38115204114226 78.960 > 33 45 Se 0.16666666666667 0.83333333333333 0.38115204114226 78.960 > 33 46 Se 0.41666666666667 0.83333333333333 0.38115204114226 78.960 > 33 47 Se 0.66666666666667 0.83333333333333 0.38115204114226 78.960 > 33 48 Se 0.91666666666667 0.83333333333333 0.38115204114226 78.960 > 33 49 Se 0.16666666666667 0.08333333333333 0.88115204114226 78.960 > 33 50 Se 0.41666666666667 0.08333333333333 0.88115204114226 78.960 > 33 51 Se 0.66666666666667 0.08333333333333 0.88115204114226 78.960 > 33 52 Se 0.91666666666667 0.08333333333333 0.88115204114226 78.960 > 33 53 Se 0.16666666666667 0.33333333333333 0.88115204114226 78.960 > 33 54 Se 0.41666666666667 0.33333333333333 0.88115204114226 78.960 > 33 55 Se 0.66666666666667 0.33333333333333 0.88115204114226 78.960 > 33 56 Se 0.91666666666667 0.33333333333333 0.88115204114226 78.960 > 33 57 Se 0.16666666666667 0.58333333333333 0.88115204114226 78.960 > 33 58 Se 0.41666666666667 0.58333333333333 0.88115204114226 78.960 > 33 59 Se 0.66666666666667 0.58333333333333 0.88115204114226 78.960 > 33 60 Se 0.91666666666667 0.58333333333333 0.88115204114226 78.960 > 33 61 Se 0.16666666666667 0.83333333333333 0.88115204114226 78.960 > 33 62 Se 0.41666666666667 0.83333333333333 0.88115204114226 78.960 > 33 63 Se 0.66666666666667 0.83333333333333 0.88115204114226 78.960 > 33 64 Se 0.91666666666667 0.83333333333333 0.88115204114226 78.960 > 33 65 Se 0.08333333333333 0.16666666666667 0.11884795885774 78.960 > 65 66 Se 0.33333333333333 0.16666666666667 0.11884795885774 78.960 > 65 67 Se 0.58333333333333 0.16666666666667 0.11884795885774 78.960 > 65 68 Se 0.83333333333333 0.16666666666667 0.11884795885774 78.960 > 65 69 Se 0.08333333333333 0.41666666666667 0.11884795885774 78.960 > 65 70 Se 0.33333333333333 0.41666666666667 0.11884795885774 78.960 > 65 71 Se 0.58333333333333 0.41666666666667 0.11884795885774 78.960 > 65 72 Se 0.83333333333333 0.41666666666667 0.11884795885774 78.960 > 65 73 Se 0.08333333333333 0.66666666666667 0.11884795885774 78.960 > 65 74 Se 0.33333333333333 0.66666666666667 0.11884795885774 78.960 > 65 75 Se 0.58333333333333 0.66666666666667 0.11884795885774 78.960 > 65 76 Se 0.83333333333333 0.66666666666667 0.11884795885774 78.960 > 65 77 Se 0.08333333333333 0.91666666666667 0.11884795885774 78.960 > 65 78 Se 0.33333333333333 0.91666666666667 0.11884795885774 78.960 > 65 79 Se 0.58333333333333 0.91666666666667 0.11884795885774 78.960 > 65 80 Se 0.83333333333333 0.91666666666667 0.11884795885774 78.960 > 65 81 Se 0.08333333333333 0.16666666666667 0.61884795885774 78.960 > 65 82 Se 0.33333333333333 0.16666666666667 0.61884795885774 78.960 > 65 83 Se 0.58333333333333 0.16666666666667 0.61884795885774 78.960 > 65 84 Se 0.83333333333333 0.16666666666667 0.61884795885774 78.960 > 65 85 Se 0.08333333333333 0.41666666666667 0.61884795885774 78.960 > 65 86 Se 0.33333333333333 0.41666666666667 0.61884795885774 78.960 > 65 87 Se 0.58333333333333 0.41666666666667 0.61884795885774 78.960 > 65 88 Se 0.83333333333333 0.41666666666667 0.61884795885774 78.960 > 65 89 Se 0.08333333333333 0.66666666666667 0.61884795885774 78.960 > 65 90 Se 0.33333333333333 0.66666666666667 0.61884795885774 78.960 > 65 91 Se 0.58333333333333 0.66666666666667 0.61884795885774 78.960 > 65 92 Se 0.83333333333333 0.66666666666667 0.61884795885774 78.960 > 65 93 Se 0.08333333333333 0.91666666666667 0.61884795885774 78.960 > 65 94 Se 0.33333333333333 0.91666666666667 0.61884795885774 78.960 > 65 95 Se 0.58333333333333 0.91666666666667 0.61884795885774 78.960 > 65 96 Se 0.83333333333333 0.91666666666667 0.61884795885774 78.960 > 65 97 Ag 0.00000000000000 0.00000000000000 0.25000000000000 107.868 > 97 98 Ag 0.25000000000000 0.00000000000000 0.25000000000000 107.868 > 97 99 Ag 0.50000000000000 0.00000000000000 0.25000000000000 107.868 > 97 100 Ag 0.75000000000000 0.00000000000000 0.25000000000000 107.868 > 97 101 Ag 0.00000000000000 0.25000000000000 0.25000000000000 107.868 > 97 102 Ag 0.25000000000000 0.25000000000000 0.25000000000000 107.868 > 97 103 Ag 0.50000000000000 0.25000000000000 0.25000000000000 107.868 > 97 104 Ag 0.75000000000000 0.25000000000000 0.25000000000000 107.868 > 97 105 Ag 0.00000000000000 0.50000000000000 0.25000000000000 107.868 > 97 106 Ag 0.25000000000000 0.50000000000000 0.25000000000000 107.868 > 97 107 Ag 0.50000000000000 0.50000000000000 0.25000000000000 107.868 > 97 108 Ag 0.75000000000000 0.50000000000000 0.25000000000000 107.868 > 97 109 Ag 0.00000000000000 0.75000000000000 0.25000000000000 107.868 > 97 110 Ag 0.25000000000000 0.75000000000000 0.25000000000000 107.868 > 97 111 Ag 0.50000000000000 0.75000000000000 0.25000000000000 107.868 > 97 112 Ag 0.75000000000000 0.75000000000000 0.25000000000000 107.868 > 97 113 Ag 0.00000000000000 0.00000000000000 0.75000000000000 107.868 > 97 114 Ag 0.25000000000000 0.00000000000000 0.75000000000000 107.868 > 97 115 Ag 0.50000000000000 0.00000000000000 0.75000000000000 107.868 > 97 116 Ag 0.75000000000000 0.00000000000000 0.75000000000000 107.868 > 97 117 Ag 0.00000000000000 0.25000000000000 0.75000000000000 107.868 > 97 118 Ag 0.25000000000000 0.25000000000000 0.75000000000000 107.868 > 97 119 Ag 0.50000000000000 0.25000000000000 0.75000000000000 107.868 > 97 120 Ag 0.75000000000000 0.25000000000000 0.75000000000000 107.868 > 97 121 Ag 0.00000000000000 0.50000000000000 0.75000000000000 107.868 > 97 122 Ag 0.25000000000000 0.50000000000000 0.75000000000000 107.868 > 97 123 Ag 0.50000000000000 0.50000000000000 0.75000000000000 107.868 > 97 124 Ag 0.75000000000000 0.50000000000000 0.75000000000000 107.868 > 97 125 Ag 0.00000000000000 0.75000000000000 0.75000000000000 107.868 > 97 126 Ag 0.25000000000000 0.75000000000000 0.75000000000000 107.868 > 97 127 Ag 0.50000000000000 0.75000000000000 0.75000000000000 107.868 > 97 128 Ag 0.75000000000000 0.75000000000000 0.75000000000000 107.868 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 16.2289969 0.0000000 0.0000000 0.0000000 16.2289969 0.0000000 0.0000000 0.0000000 14.3105528 -------------------------- Born effective charges -------------------------- 1 Sc 5.2345523 -0.0000000 0.0000000 0.0000000 5.2345523 0.0000000 0.0000000 0.0000000 3.3709708 2 Se -3.5510463 0.0000000 0.0000000 -0.0000000 -3.5510463 0.0000000 0.0000000 0.0000000 -2.4690459 3 Se -3.5510463 0.0000000 0.0000000 -0.0000000 -3.5510463 0.0000000 0.0000000 0.0000000 -2.4690459 4 Ag 1.8675403 0.0000000 0.0000000 0.0000000 1.8675403 0.0000000 0.0000000 0.0000000 1.5671209 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000071 (zzz) -0.00000071 (zzz) -0.00000071 (zzz) 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 ... [ 15 15 8 ] 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: 0.95, Number of G-points: 313, Lambda: 0.39 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/192) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 1.835 ( 0.000 0.000 0.000) 0.000 1.835 ( 0.000 0.000 0.000) 0.000 3.253 ( 0.000 0.000 0.000) 0.000 3.991 ( 0.000 0.000 0.000) 0.000 3.991 ( 0.000 0.000 0.000) 0.000 4.630 ( 0.000 0.000 0.000) 0.000 4.630 ( 0.000 0.000 0.000) 0.000 5.319 ( 0.000 0.000 0.000) 0.000 7.785 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/192) ======================= q-point: ( 0.07 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.360 ( 15.928 9.196 0.929) 18.415 0.460 ( 18.070 10.433 -2.148) 20.975 0.873 ( 33.899 19.572 1.166) 39.160 1.885 ( 4.423 2.554 2.876) 5.861 1.960 ( 6.995 4.039 -2.341) 8.410 3.136 ( -8.295 -4.789 1.270) 9.661 3.991 ( -0.054 -0.031 -1.914) 1.915 4.136 ( 10.713 6.185 -0.148) 12.371 4.659 ( 2.360 1.362 0.689) 2.810 5.290 ( -2.479 -1.431 -0.112) 2.865 7.296 ( 1.917 1.107 -13.995) 14.169 7.676 ( -8.642 -4.989 13.361) 16.676 ======================= Grid point 2 (3/192) ======================= q-point: ( 0.13 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.740 ( 16.982 9.804 -1.882) 19.699 0.802 ( 11.188 6.459 -2.161) 13.098 1.446 ( 14.819 8.556 4.256) 17.633 2.041 ( 8.994 5.193 5.124) 11.581 2.297 ( 22.637 13.069 -5.585) 26.729 2.940 ( -7.779 -4.491 4.019) 9.841 3.987 ( -0.328 -0.190 -3.636) 3.656 4.413 ( 12.285 7.093 -1.055) 14.225 4.725 ( 2.912 1.681 1.222) 3.577 5.211 ( -4.232 -2.444 -0.833) 4.957 7.209 ( -13.814 -7.975 -26.255) 30.720 7.535 ( 0.930 0.537 25.816) 25.838 ======================= Grid point 3 (4/192) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.983 ( 5.036 2.908 -1.588) 6.028 1.126 ( 15.645 9.033 -6.562) 19.220 1.672 ( 7.828 4.519 8.162) 12.178 2.282 ( 11.373 6.566 6.448) 14.630 2.747 ( -0.776 -0.448 -0.115) 0.903 2.935 ( 21.974 12.687 0.929) 25.391 3.973 ( -0.884 -0.511 -5.035) 5.138 4.670 ( 9.389 5.420 -1.928) 11.011 4.773 ( 0.835 0.482 1.436) 1.730 5.104 ( -4.785 -2.762 -2.797) 6.192 6.767 ( -21.672 -12.512 -10.314) 27.066 7.626 ( 4.789 2.765 11.069) 12.373 ======================= Grid point 4 (5/192) ======================= q-point: ( 0.27 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.059 ( 2.020 1.166 -0.914) 2.505 1.399 ( 7.191 4.152 -8.833) 12.123 1.896 ( 11.719 6.766 9.281) 16.409 2.548 ( 11.531 6.657 7.401) 15.233 2.688 ( -0.654 -0.378 8.828) 8.860 3.475 ( 21.100 12.182 -3.601) 24.629 3.943 ( -1.782 -1.029 -5.965) 6.310 4.748 ( -3.187 -1.840 1.186) 3.867 4.814 ( 2.544 1.469 -1.582) 3.336 5.000 ( -4.222 -2.438 -6.892) 8.442 6.294 ( -17.695 -10.216 -3.979) 20.817 7.713 ( 2.326 1.343 6.568) 7.096 ======================= Grid point 5 (6/192) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.094 ( 1.232 0.711 -0.505) 1.510 1.485 ( 1.217 0.703 -5.038) 5.231 2.115 ( 5.011 2.893 3.797) 6.921 2.791 ( 10.636 6.141 13.507) 18.256 2.811 ( 11.306 6.527 8.094) 15.360 3.857 ( 11.175 6.452 -2.597) 13.163 3.890 ( -2.771 -1.600 -6.182) 6.961 4.625 ( -7.292 -4.210 0.399) 8.429 4.742 ( -10.245 -5.915 -6.442) 13.470 4.957 ( 3.045 1.758 -5.453) 6.488 6.011 ( -6.636 -3.831 -1.051) 7.734 7.724 ( -1.417 -0.818 4.616) 4.898 ======================= Grid point 6 (7/192) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.120 ( 1.073 0.619 -0.295) 1.273 1.486 ( -0.714 -0.412 -2.055) 2.214 2.138 ( -1.376 -0.794 2.131) 2.658 3.064 ( 10.277 5.933 7.660) 14.124 3.133 ( 17.009 9.820 13.195) 23.662 3.824 ( -2.698 -1.557 -5.326) 6.170 3.989 ( 1.346 0.777 -1.860) 2.424 4.417 ( -16.012 -9.244 -8.083) 20.178 4.429 ( -9.133 -5.273 -0.627) 10.565 5.130 ( 10.375 5.990 -4.226) 12.703 5.936 ( -1.358 -0.784 -0.332) 1.603 7.659 ( -3.738 -2.158 3.124) 5.328 ======================= Grid point 7 (8/192) ======================= q-point: ( 0.47 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.139 ( 0.468 0.270 -0.107) 0.550 1.468 ( -0.545 -0.315 -0.472) 0.786 2.103 ( -1.057 -0.610 0.863) 1.495 3.252 ( 4.946 2.856 3.787) 6.852 3.505 ( 13.342 7.703 9.628) 18.168 3.781 ( -0.781 -0.451 -2.466) 2.626 3.983 ( -0.952 -0.550 -5.092) 5.209 4.065 ( -12.509 -7.222 -3.339) 14.825 4.248 ( -5.194 -2.999 -0.675) 6.036 5.344 ( 6.128 3.538 -1.901) 7.327 5.910 ( -0.943 -0.544 0.026) 1.089 7.583 ( -2.128 -1.228 1.185) 2.728 ======================= Grid point 16 (9/192) ======================= q-point: ( 0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.633 ( 9.604 16.635 0.000) 19.209 0.757 ( 8.865 15.355 0.000) 17.731 1.327 ( 11.195 19.390 0.000) 22.390 1.994 ( 4.856 8.411 0.000) 9.712 2.160 ( 10.228 17.715 0.000) 20.456 2.987 ( -4.981 -8.627 0.000) 9.961 4.008 ( 0.405 0.701 0.000) 0.810 4.303 ( 5.716 9.901 0.000) 11.433 4.729 ( 3.122 5.407 0.000) 6.243 5.235 ( -2.264 -3.921 0.000) 4.528 7.353 ( 1.907 3.303 0.000) 3.814 7.465 ( -8.490 -14.705 0.000) 16.980 ======================= Grid point 17 (10/192) ======================= q-point: ( 0.13 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.946 ( 7.753 9.369 -0.564) 12.174 1.051 ( 8.816 17.603 -3.490) 19.994 1.580 ( 6.680 4.386 4.149) 9.004 2.206 ( 7.742 10.777 3.651) 13.762 2.645 ( 19.178 20.418 -5.166) 28.485 2.835 ( -2.699 -4.818 4.547) 7.153 4.010 ( -1.502 1.881 -2.488) 3.462 4.491 ( 8.315 1.247 -0.430) 8.419 4.861 ( 2.153 10.937 0.431) 11.155 5.141 ( -3.535 -4.455 -1.082) 5.789 7.049 ( -21.399 -9.512 -11.679) 26.169 7.477 ( 9.394 -4.487 11.778) 15.720 ======================= Grid point 18 (11/192) ======================= q-point: ( 0.20 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.087 ( 1.164 6.589 0.106) 6.692 1.373 ( 5.921 14.732 -10.358) 18.957 1.747 ( 10.941 3.363 10.294) 15.394 2.441 ( 7.627 7.214 6.098) 12.141 2.733 ( -1.918 2.261 4.104) 5.063 3.231 ( 21.918 15.391 -2.782) 26.926 3.995 ( -2.727 2.469 -4.064) 5.482 4.588 ( 5.498 -6.261 -0.458) 8.345 4.972 ( -3.754 7.062 1.238) 8.093 5.061 ( -1.607 3.534 -4.808) 6.179 6.562 ( -23.052 -8.310 -5.737) 25.167 7.584 ( 8.679 -6.352 7.011) 12.839 ======================= Grid point 19 (12/192) ======================= q-point: ( 0.27 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.150 ( -1.364 7.086 0.544) 7.237 1.508 ( -0.600 5.931 -8.090) 10.049 2.017 ( 11.030 5.429 6.313) 13.820 2.591 ( 8.545 -0.063 10.210) 13.315 2.843 ( 4.287 13.853 6.557) 15.914 3.692 ( 15.838 9.047 -3.032) 18.490 3.967 ( -3.858 3.652 -4.614) 7.037 4.551 ( -0.350 -10.098 -1.300) 10.188 4.925 ( -0.901 -0.204 -1.524) 1.782 5.081 ( -10.874 13.493 -5.625) 18.219 6.148 ( -15.258 -4.785 -2.131) 16.132 7.637 ( 5.769 -8.581 5.022) 11.495 ======================= Grid point 20 (13/192) ======================= q-point: ( 0.33 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.192 ( -2.501 8.354 0.723) 8.751 1.519 ( -2.189 2.507 -4.213) 5.369 2.137 ( 0.920 -0.502 2.437) 2.653 2.838 ( 16.260 4.617 12.099) 20.787 3.094 ( 7.036 15.461 7.014) 18.378 3.879 ( -0.524 1.005 -4.482) 4.623 3.980 ( 0.744 5.362 -1.292) 5.565 4.383 ( -6.353 -10.956 -3.713) 13.198 4.899 ( -21.568 12.801 -2.389) 25.194 5.021 ( 6.703 5.267 -6.114) 10.490 5.963 ( -3.803 -1.534 -0.483) 4.129 7.612 ( 2.304 -9.935 3.727) 10.858 ======================= Grid point 21 (14/192) ======================= q-point: ( 0.40 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.228 ( -3.691 9.252 0.564) 9.977 1.498 ( -2.246 1.599 -1.781) 3.282 2.111 ( -1.155 -1.774 1.541) 2.618 3.156 ( 12.401 5.564 9.376) 16.513 3.373 ( 8.873 10.542 4.974) 14.650 3.856 ( -2.924 4.143 -1.883) 5.410 4.000 ( -1.482 0.808 -0.224) 1.703 4.142 ( -9.621 -7.889 -6.038) 13.830 4.619 ( -23.729 14.980 -2.756) 28.197 5.251 ( 9.836 6.075 -3.444) 12.064 5.920 ( -1.053 -0.892 -0.038) 1.380 7.538 ( 1.228 -9.547 2.198) 9.873 ======================= Grid point 22 (15/192) ======================= q-point: ( 0.47 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.243 ( -5.221 9.044 -0.000) 10.443 1.485 ( -1.152 1.996 -0.000) 2.304 2.089 ( 0.439 -0.760 -0.000) 0.877 3.308 ( -1.429 2.475 -0.000) 2.858 3.525 ( 2.527 -4.376 -0.000) 5.053 3.901 ( -4.893 8.474 0.000) 9.785 3.947 ( -0.498 0.863 -0.000) 0.996 3.985 ( -0.225 0.390 0.000) 0.450 4.468 ( -12.478 21.613 0.000) 24.956 5.385 ( -0.257 0.446 0.000) 0.515 5.902 ( 0.132 -0.229 0.000) 0.265 7.495 ( 4.247 -7.355 -0.000) 8.493 ======================= Grid point 33 (16/192) ======================= q-point: ( 0.13 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.108 ( 3.894 6.745 0.000) 7.788 1.438 ( 11.410 19.763 0.000) 22.821 1.637 ( 1.280 2.216 0.000) 2.559 2.417 ( 4.734 8.199 0.000) 9.467 2.773 ( 0.812 1.406 0.000) 1.623 3.095 ( 13.072 22.641 0.000) 26.143 4.044 ( 0.787 1.362 0.000) 1.573 4.498 ( -0.234 -0.406 0.000) 0.469 5.039 ( -3.079 -5.334 0.000) 6.159 5.099 ( 6.780 11.743 0.000) 13.560 6.786 ( -9.631 -16.682 0.000) 19.262 7.415 ( -0.817 -1.415 0.000) 1.634 ======================= Grid point 34 (17/192) ======================= q-point: ( 0.20 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.220 ( 1.717 6.517 0.886) 6.797 1.622 ( -3.645 6.940 -8.691) 11.704 1.862 ( 14.367 10.153 7.519) 19.132 2.503 ( 2.665 0.953 4.190) 5.056 2.912 ( 4.735 13.741 2.229) 14.704 3.528 ( 14.579 14.053 -1.620) 20.314 4.066 ( -1.509 4.665 -1.555) 5.143 4.466 ( 0.072 -6.023 -0.548) 6.048 4.939 ( -2.598 -3.273 -1.060) 4.311 5.306 ( 1.635 13.671 -1.382) 13.838 6.419 ( -18.038 -6.532 -2.291) 19.320 7.406 ( 6.030 -10.602 3.213) 12.613 ======================= Grid point 35 (18/192) ======================= q-point: ( 0.27 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.307 ( -0.014 8.096 2.038) 8.349 1.609 ( -3.692 3.839 -5.812) 7.883 2.098 ( 4.187 2.069 2.374) 5.240 2.652 ( 11.493 7.245 8.743) 16.156 3.154 ( 5.156 16.395 3.220) 17.486 3.821 ( 7.457 3.784 -2.138) 8.631 4.092 ( -3.222 8.213 -0.196) 8.825 4.379 ( -2.501 -6.883 -2.815) 7.846 4.929 ( 3.856 1.688 -2.308) 4.801 5.392 ( -10.348 16.275 -3.259) 19.560 6.086 ( -13.817 -1.680 -1.136) 13.965 7.394 ( 7.110 -15.075 3.452) 17.021 ======================= Grid point 36 (19/192) ======================= q-point: ( 0.33 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.383 ( -1.613 9.736 2.926) 10.294 1.577 ( -3.838 3.080 -4.605) 6.739 2.109 ( -0.773 -1.926 1.597) 2.619 2.981 ( 14.588 9.198 9.402) 19.642 3.394 ( 4.027 13.566 0.959) 14.184 3.891 ( 1.089 -0.477 -1.733) 2.102 4.083 ( -5.158 3.860 4.237) 7.711 4.259 ( -6.846 0.186 -6.460) 9.415 5.093 ( 5.151 6.838 -1.310) 8.660 5.277 ( -18.682 19.287 -5.329) 27.375 5.937 ( -3.015 -1.233 0.021) 3.257 7.348 ( 5.752 -15.862 2.748) 17.095 ======================= Grid point 37 (20/192) ======================= q-point: ( 0.40 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.437 ( -4.081 10.405 2.148) 11.381 1.546 ( -2.968 3.014 -2.594) 4.962 2.076 ( -0.359 -1.542 0.708) 1.734 3.290 ( 10.160 7.629 8.393) 15.228 3.489 ( -2.761 0.663 -5.704) 6.372 3.914 ( 2.346 -0.466 0.929) 2.566 4.031 ( -4.213 4.656 4.831) 7.923 4.165 ( -8.844 8.949 -5.740) 13.829 5.013 ( -20.468 22.689 -1.075) 30.576 5.370 ( 4.046 6.223 -2.071) 7.706 5.900 ( -0.610 -1.102 0.157) 1.269 7.295 ( 6.221 -14.335 1.113) 15.667 ======================= Grid point 49 (21/192) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.346 ( 3.507 6.074 0.000) 7.014 1.672 ( 0.092 0.160 0.000) 0.185 2.062 ( 3.610 6.253 0.000) 7.220 2.590 ( 5.580 9.665 0.000) 11.160 3.203 ( 8.347 14.457 0.000) 16.693 3.762 ( 4.814 8.339 0.000) 9.629 4.185 ( 4.012 6.949 0.000) 8.025 4.345 ( -3.414 -5.913 0.000) 6.828 4.907 ( 0.593 1.028 0.000) 1.187 5.547 ( 5.705 9.882 0.000) 11.410 6.276 ( -4.849 -8.398 0.000) 9.697 7.201 ( -5.179 -8.970 0.000) 10.358 ======================= Grid point 50 (22/192) ======================= q-point: ( 0.27 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.462 ( 2.056 7.280 1.815) 7.780 1.661 ( -2.112 1.569 -2.774) 3.823 2.101 ( -0.296 -1.182 0.719) 1.414 2.867 ( 11.041 13.073 3.843) 17.537 3.465 ( 4.787 13.799 0.064) 14.606 3.850 ( 1.717 -0.740 -0.623) 1.970 4.210 ( -5.526 0.448 4.011) 6.843 4.334 ( 1.850 5.153 -4.279) 6.949 5.014 ( 7.127 6.941 -1.341) 10.038 5.686 ( -2.543 11.906 -1.538) 12.271 6.078 ( -12.858 0.854 -0.757) 12.909 7.067 ( 4.391 -16.659 1.886) 17.331 ======================= Grid point 51 (23/192) ======================= q-point: ( 0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.556 ( 0.189 7.251 4.387) 8.477 1.637 ( -3.068 2.818 -4.959) 6.477 2.071 ( -0.859 -1.679 0.733) 2.023 3.184 ( 11.193 10.565 5.565) 16.366 3.581 ( -3.623 4.168 -4.434) 7.082 3.853 ( 2.072 -3.479 0.996) 4.170 4.166 ( -3.076 7.648 4.175) 9.240 4.378 ( -4.509 8.727 -3.408) 10.398 5.226 ( 6.920 6.093 -1.384) 9.324 5.682 ( -15.346 19.611 -2.655) 25.043 5.914 ( -4.647 -0.591 0.334) 4.696 7.005 ( 7.947 -17.853 1.710) 19.616 ======================= Grid point 52 (24/192) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.608 ( -3.456 5.987 -0.000) 6.913 1.611 ( -2.063 3.574 0.000) 4.126 2.053 ( 0.423 -0.733 0.000) 0.846 3.440 ( -0.079 0.136 -0.000) 0.157 3.454 ( -2.438 4.223 0.000) 4.877 3.853 ( 2.554 -4.424 0.000) 5.109 4.205 ( -6.079 10.530 0.000) 12.159 4.374 ( -5.952 10.309 -0.000) 11.904 5.313 ( -2.075 3.595 0.000) 4.151 5.638 ( -13.129 22.740 -0.000) 26.258 5.879 ( 0.545 -0.943 0.000) 1.089 6.983 ( 9.492 -16.440 -0.000) 18.983 ======================= Grid point 66 (25/192) ======================= q-point: ( 0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.590 ( 3.081 5.337 0.000) 6.163 1.679 ( 0.248 0.430 0.000) 0.496 2.070 ( -0.927 -1.605 0.000) 1.853 3.137 ( 7.746 13.417 0.000) 15.493 3.651 ( 1.963 3.399 0.000) 3.925 3.802 ( -1.999 -3.462 0.000) 3.997 4.241 ( 2.996 5.188 0.000) 5.991 4.465 ( 3.267 5.659 0.000) 6.534 5.183 ( 5.030 8.713 0.000) 10.061 5.835 ( 1.912 3.312 0.000) 3.825 6.106 ( 0.416 0.721 0.000) 0.833 6.779 ( -6.170 -10.686 0.000) 12.339 ======================= Grid point 67 (26/192) ======================= q-point: ( 0.33 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.665 ( 0.078 3.622 3.517) 5.050 1.684 ( -0.771 1.742 -3.609) 4.081 2.045 ( -0.346 -0.853 0.130) 0.930 3.385 ( 7.278 9.162 2.094) 11.887 3.597 ( -7.730 -0.679 -2.894) 8.281 3.753 ( 2.338 -6.143 0.970) 6.644 4.381 ( 0.327 11.604 1.154) 11.666 4.531 ( -2.074 5.345 -0.788) 5.787 5.314 ( 2.712 2.427 -0.380) 3.659 5.859 ( 0.344 -0.558 -0.056) 0.658 6.083 ( -11.212 15.817 -0.573) 19.396 6.663 ( 6.943 -15.820 0.598) 17.287 ======================= Grid point 82 (27/192) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.702 ( -0.078 -0.135 0.000) 0.156 1.702 ( 0.078 0.135 0.000) 0.156 2.037 ( -0.000 -0.000 0.000) 0.000 3.500 ( -0.000 -0.000 0.000) 0.000 3.627 ( -2.604 -4.511 0.000) 5.209 3.627 ( 2.604 4.511 0.000) 5.209 4.551 ( -2.011 -3.483 0.000) 4.022 4.551 ( 2.011 3.483 0.000) 4.022 5.333 ( -0.000 -0.000 0.000) 0.000 5.847 ( -0.000 -0.000 0.000) 0.000 6.374 ( -6.833 -11.835 0.000) 13.666 6.374 ( 6.833 11.835 0.000) 13.666 ======================= Grid point 241 (28/192) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.340 ( 0.000 0.000 17.347) 17.347 0.340 ( 0.000 -0.000 17.347) 17.347 0.870 ( 0.000 -0.000 43.765) 43.765 1.794 ( -0.000 0.000 -4.139) 4.139 1.794 ( 0.000 -0.000 -4.139) 4.139 3.539 ( -0.000 0.000 -2.313) 2.313 3.995 ( 0.000 0.000 0.438) 0.438 3.995 ( 0.000 -0.000 0.438) 0.438 4.653 ( 0.000 0.000 2.190) 2.190 4.653 ( 0.000 -0.000 2.190) 2.190 5.284 ( 0.000 -0.000 -3.448) 3.448 8.662 ( 0.000 0.000 2.946) 2.946 ======================= Grid point 242 (29/192) ======================= q-point: ( 0.07 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.538 ( 13.932 8.043 8.976) 18.422 0.633 ( 10.266 5.927 16.060) 19.961 1.174 ( 24.521 14.157 28.370) 40.082 1.857 ( 6.182 3.569 -7.629) 10.448 1.898 ( 6.715 3.877 -1.571) 7.912 3.209 ( -9.928 -5.732 4.525) 12.325 3.962 ( -1.441 -0.832 -0.837) 1.863 4.159 ( 9.518 5.495 2.044) 11.179 4.690 ( 2.561 1.479 2.295) 3.743 5.252 ( -2.865 -1.654 -3.690) 4.955 6.026 ( 49.861 28.787 -54.975) 79.606 8.304 ( -20.927 -12.082 17.315) 29.727 ======================= Grid point 243 (30/192) ======================= q-point: ( 0.13 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.829 ( 10.286 5.938 4.646) 12.753 0.832 ( 8.854 5.112 9.425) 13.905 1.645 ( 12.125 7.000 13.929) 19.749 2.102 ( 10.684 6.168 0.852) 12.366 2.190 ( 23.771 13.724 -3.493) 27.670 3.043 ( -4.789 -2.765 5.775) 7.996 3.929 ( -1.486 -0.858 -2.022) 2.652 4.405 ( 10.996 6.349 0.238) 12.700 4.758 ( 2.916 1.684 1.991) 3.912 5.155 ( -5.404 -3.120 -4.701) 7.813 6.644 ( 9.337 5.391 -29.885) 31.771 7.900 ( -12.814 -7.398 13.064) 19.738 ======================= Grid point 244 (31/192) ======================= q-point: ( 0.20 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.004 ( 5.195 2.999 3.486) 6.938 1.062 ( 10.700 6.178 0.135) 12.356 1.846 ( 7.625 4.403 7.754) 11.732 2.373 ( 12.354 7.133 2.449) 14.474 2.737 ( 16.565 9.564 2.051) 19.237 3.035 ( 8.320 4.803 7.157) 11.980 3.893 ( -1.592 -0.919 -2.743) 3.302 4.638 ( 8.637 4.986 -1.313) 10.059 4.805 ( 0.779 0.450 1.720) 1.941 5.011 ( -6.803 -3.928 -6.383) 10.122 6.587 ( -11.674 -6.740 -8.832) 16.115 7.747 ( -1.235 -0.713 2.445) 2.831 ======================= Grid point 245 (32/192) ======================= q-point: ( 0.27 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.087 ( 2.389 1.379 3.541) 4.489 1.292 ( 8.542 4.932 -2.399) 10.151 2.028 ( 7.888 4.554 4.073) 9.978 2.656 ( 12.008 6.933 3.003) 14.187 2.890 ( 4.070 2.350 11.262) 12.203 3.448 ( 20.016 11.556 1.312) 23.149 3.855 ( -1.763 -1.018 -2.529) 3.247 4.747 ( -1.932 -1.116 -6.421) 6.798 4.779 ( -3.265 -1.885 1.820) 4.187 4.882 ( -1.870 -1.080 -3.467) 4.085 6.252 ( -14.515 -8.380 -0.641) 16.772 7.762 ( 1.063 0.613 -1.222) 1.732 ======================= Grid point 246 (33/192) ======================= q-point: ( 0.33 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.129 ( 1.461 0.843 3.845) 4.199 1.442 ( 4.541 2.622 0.438) 5.262 2.168 ( 3.391 1.958 1.622) 4.239 2.921 ( 10.808 6.240 2.198) 12.672 3.053 ( 10.605 6.123 12.490) 17.491 3.814 ( -1.595 -0.921 -0.792) 2.005 3.815 ( 10.276 5.933 -1.675) 11.983 4.580 ( -10.326 -5.962 -8.700) 14.760 4.653 ( -7.406 -4.276 2.350) 8.869 4.911 ( 3.619 2.089 0.226) 4.185 6.005 ( -6.323 -3.651 0.350) 7.310 7.758 ( -1.724 -0.995 -1.084) 2.267 ======================= Grid point 247 (34/192) ======================= q-point: ( 0.40 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.160 ( 1.188 0.686 4.018) 4.246 1.514 ( 1.979 1.142 4.466) 5.016 2.183 ( -1.474 -0.851 2.368) 2.916 3.137 ( 7.272 4.199 -1.101) 8.469 3.353 ( 14.080 8.129 8.735) 18.456 3.795 ( 0.342 0.198 3.137) 3.162 3.895 ( -2.525 -1.458 -8.423) 8.913 4.311 ( -11.599 -6.697 -1.411) 13.468 4.456 ( -8.962 -5.174 3.276) 10.854 5.087 ( 11.030 6.368 0.079) 12.736 5.932 ( -1.173 -0.677 -0.063) 1.355 7.685 ( -4.297 -2.481 -0.531) 4.990 ======================= Grid point 248 (35/192) ======================= q-point: ( 0.47 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.181 ( 0.627 0.362 4.153) 4.216 1.545 ( 0.969 0.560 7.775) 7.855 2.133 ( -2.250 -1.299 2.205) 3.408 3.220 ( -0.577 -0.333 -6.133) 6.169 3.551 ( -4.182 -2.415 -7.305) 8.757 3.839 ( 2.943 1.699 7.283) 8.037 3.843 ( 5.272 3.044 -3.268) 6.909 4.122 ( -3.516 -2.030 5.688) 6.988 4.290 ( -3.991 -2.304 4.800) 6.655 5.336 ( 8.451 4.879 1.204) 9.833 5.913 ( -0.725 -0.418 0.225) 0.867 7.586 ( -3.581 -2.067 -0.863) 4.224 ======================= Grid point 249 (36/192) ======================= q-point: (-0.47 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.186 ( -0.237 -0.137 4.427) 4.436 1.567 ( 0.989 0.571 9.148) 9.219 2.100 ( -0.416 -0.240 0.577) 0.751 3.116 ( -7.827 -4.519 -8.517) 12.419 3.264 ( -16.120 -9.307 -14.066) 23.331 3.895 ( 2.053 1.185 7.660) 8.018 3.978 ( 2.055 1.186 -1.461) 2.786 4.232 ( 12.861 7.425 8.779) 17.251 4.315 ( 5.475 3.161 5.832) 8.601 5.401 ( -3.313 -1.912 3.776) 5.374 5.912 ( 0.898 0.519 0.227) 1.062 7.544 ( 0.089 0.051 -2.628) 2.630 ======================= Grid point 250 (37/192) ======================= q-point: (-0.40 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.173 ( -0.852 -0.492 4.799) 4.899 1.594 ( 1.359 0.785 8.629) 8.770 2.104 ( 0.052 0.030 -1.381) 1.383 2.876 ( -16.649 -9.612 -12.404) 22.879 2.895 ( -10.620 -6.131 -8.690) 15.030 3.953 ( 2.938 1.696 7.073) 7.845 3.996 ( -0.573 -0.331 -0.702) 0.964 4.479 ( 7.720 4.457 4.305) 9.899 4.572 ( 14.988 8.653 7.176) 18.735 5.234 ( -9.186 -5.304 5.938) 12.156 5.943 ( 1.823 1.053 0.332) 2.132 7.574 ( 1.760 1.016 -5.276) 5.653 ======================= Grid point 251 (38/192) ======================= q-point: (-0.33 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.151 ( -0.988 -0.570 5.126) 5.251 1.624 ( 1.099 0.635 8.349) 8.445 2.026 ( -9.231 -5.329 -4.952) 11.753 2.575 ( -6.957 -4.017 -7.777) 11.181 2.646 ( -10.782 -6.225 -8.145) 14.878 3.903 ( -8.818 -5.091 1.790) 10.338 4.019 ( 2.467 1.424 6.357) 6.966 4.640 ( 5.838 3.370 1.894) 7.002 4.830 ( 4.625 2.670 3.521) 6.397 5.090 ( -0.966 -0.558 6.680) 6.773 6.044 ( 8.815 5.089 2.181) 10.410 7.591 ( -0.799 -0.461 -8.408) 8.458 ======================= Grid point 252 (39/192) ======================= q-point: (-0.27 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.124 ( -1.498 -0.865 5.564) 5.827 1.624 ( -5.014 -2.895 13.620) 14.800 1.696 ( -13.312 -7.686 -10.527) 18.630 2.397 ( -10.908 -6.298 -7.533) 14.677 2.562 ( 3.834 2.214 -4.054) 6.003 3.567 ( -19.855 -11.463 5.367) 23.546 4.059 ( 1.006 0.581 5.376) 5.500 4.737 ( 2.461 1.421 0.160) 2.847 4.836 ( -2.031 -1.173 0.883) 2.506 5.099 ( -0.544 -0.314 2.766) 2.836 6.406 ( 22.035 12.722 7.067) 26.407 7.518 ( -5.836 -3.369 -12.681) 14.360 ======================= Grid point 253 (40/192) ======================= q-point: (-0.20 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.066 ( -4.016 -2.319 6.693) 8.143 1.243 ( -17.763 -10.256 2.487) 20.661 1.630 ( -2.037 -1.176 6.371) 6.791 2.143 ( -10.928 -6.310 -7.370) 14.613 2.688 ( 5.715 3.299 -4.493) 7.983 3.029 ( -25.028 -14.450 8.581) 30.147 4.067 ( -0.199 -0.115 4.150) 4.156 4.707 ( -9.472 -5.468 1.677) 11.065 4.755 ( -0.748 -0.432 -0.279) 0.908 5.110 ( 2.307 1.332 -2.126) 3.409 6.994 ( 27.554 15.908 12.372) 34.138 7.313 ( -12.253 -7.074 -20.030) 24.523 ======================= Grid point 254 (41/192) ======================= q-point: (-0.13 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.876 ( -13.754 -7.941 9.078) 18.293 0.911 ( -9.946 -5.742 8.776) 14.454 1.521 ( -9.027 -5.212 12.026) 15.914 1.916 ( -8.066 -4.657 -7.456) 11.931 2.367 ( -24.982 -14.423 1.290) 28.875 2.920 ( 9.190 5.306 2.352) 10.869 4.054 ( -0.920 -0.531 2.866) 3.057 4.439 ( -12.815 -7.399 1.304) 14.855 4.716 ( -2.283 -1.318 0.390) 2.665 5.185 ( 3.532 2.039 -3.402) 5.311 6.921 ( -23.105 -13.340 -34.317) 43.468 7.635 ( 27.555 15.909 17.730) 36.424 ======================= Grid point 255 (42/192) ======================= q-point: (-0.07 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.595 ( -12.096 -6.984 13.535) 19.450 0.609 ( -15.232 -8.794 11.878) 21.223 1.145 ( -20.920 -12.078 28.019) 36.995 1.793 ( -2.479 -1.431 -6.352) 6.967 1.952 ( -10.416 -6.014 -2.728) 12.333 3.169 ( 12.659 7.309 3.323) 14.990 4.027 ( -1.305 -0.754 1.648) 2.233 4.158 ( -10.552 -6.092 1.392) 12.264 4.667 ( -1.619 -0.935 1.459) 2.371 5.256 ( 2.355 1.360 -3.525) 4.452 6.088 ( -55.640 -32.124 -56.096) 85.290 8.258 ( 26.093 15.065 18.691) 35.456 ======================= Grid point 257 (43/192) ======================= q-point: ( 0.07 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.774 ( 5.058 11.613 10.249) 16.294 0.830 ( 4.694 13.940 7.917) 16.704 1.502 ( 12.611 12.754 16.878) 24.629 1.928 ( 10.391 6.512 -5.809) 13.569 2.162 ( 6.089 21.780 -0.261) 22.616 3.024 ( -1.208 -10.437 3.438) 11.055 4.009 ( -3.809 3.177 0.105) 4.961 4.321 ( 5.029 9.983 1.587) 11.290 4.741 ( 4.104 4.134 1.174) 5.942 5.196 ( -3.127 -3.691 -3.891) 6.208 6.663 ( 5.675 27.359 -38.614) 47.663 7.895 ( -5.617 -25.770 17.286) 31.535 ======================= Grid point 258 (44/192) ======================= q-point: ( 0.13 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.983 ( 6.889 9.261 3.375) 12.025 1.026 ( 2.521 12.449 2.189) 12.889 1.743 ( 8.430 3.163 9.938) 13.410 2.237 ( 13.860 8.865 0.031) 16.452 2.583 ( 13.902 20.637 -0.382) 24.885 2.952 ( 3.341 -3.572 6.984) 8.526 3.972 ( -4.424 4.034 -1.230) 6.113 4.496 ( 7.125 2.320 0.894) 7.546 4.870 ( 2.467 9.488 0.448) 9.813 5.079 ( -5.622 -4.175 -4.995) 8.601 6.782 ( -11.318 6.341 -15.821) 20.460 7.644 ( 3.030 -16.555 6.390) 18.002 ======================= Grid point 259 (45/192) ======================= q-point: ( 0.20 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.126 ( 0.411 7.467 3.531) 8.270 1.225 ( 6.423 10.151 -4.517) 12.834 1.921 ( 8.936 3.396 6.456) 11.535 2.549 ( 11.146 9.772 4.152) 15.393 2.814 ( 4.683 -0.437 4.803) 6.723 3.236 ( 18.368 14.525 3.511) 23.679 3.938 ( -4.592 4.805 -1.516) 6.817 4.586 ( 4.630 -5.830 0.123) 7.445 4.930 ( -5.908 -3.509 -6.905) 9.741 5.000 ( -2.304 14.112 0.358) 14.303 6.488 ( -19.898 -3.758 -2.452) 20.398 7.634 ( 8.219 -9.830 -1.201) 12.870 ======================= Grid point 260 (46/192) ======================= q-point: ( 0.27 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.184 ( -1.848 7.257 2.564) 7.915 1.403 ( 4.548 5.856 -2.404) 7.795 2.100 ( 6.890 2.547 2.139) 7.651 2.810 ( 10.363 5.920 9.731) 15.399 2.936 ( 7.962 5.572 4.166) 10.573 3.661 ( 14.474 8.986 0.197) 17.038 3.914 ( -4.475 6.945 -0.487) 8.276 4.520 ( -2.584 -10.940 -2.305) 11.475 4.839 ( -1.507 0.524 -5.533) 5.759 5.042 ( -10.591 14.460 0.745) 17.939 6.135 ( -14.131 -3.862 0.510) 14.658 7.668 ( 6.044 -9.508 -1.662) 11.388 ======================= Grid point 261 (47/192) ======================= q-point: ( 0.33 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.216 ( -2.503 6.951 1.700) 7.581 1.504 ( 2.068 3.537 2.318) 4.708 2.177 ( 1.224 -0.965 1.537) 2.188 3.059 ( 10.459 6.844 7.779) 14.722 3.173 ( 11.344 6.724 2.730) 13.466 3.837 ( 0.928 2.908 0.194) 3.059 3.946 ( -2.351 7.273 -2.717) 8.112 4.315 ( -6.806 -11.324 -2.318) 13.414 4.848 ( -16.413 15.322 -1.635) 22.512 4.981 ( 3.537 4.651 1.372) 6.002 5.959 ( -3.866 -1.365 0.135) 4.102 7.641 ( 2.262 -10.242 -0.808) 10.519 ======================= Grid point 262 (48/192) ======================= q-point: ( 0.40 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.236 ( -2.754 5.983 0.920) 6.651 1.557 ( 0.383 3.274 6.538) 7.322 2.150 ( -1.589 -2.292 2.351) 3.648 3.237 ( 1.423 5.355 -3.097) 6.348 3.441 ( 12.998 1.501 4.677) 13.895 3.867 ( -4.220 0.167 -8.115) 9.148 3.907 ( -3.780 8.061 1.649) 9.054 4.120 ( -4.081 -5.514 3.394) 7.654 4.631 ( -21.411 16.343 3.689) 27.187 5.220 ( 11.514 6.841 0.433) 13.401 5.920 ( -0.807 -0.665 0.013) 1.046 7.556 ( 0.302 -10.000 -0.430) 10.014 ======================= Grid point 263 (49/192) ======================= q-point: ( 0.47 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.239 ( -2.969 4.608 0.716) 5.528 1.589 ( -0.607 3.774 8.947) 9.730 2.103 ( -0.977 -1.539 1.490) 2.354 3.198 ( -7.136 -2.717 -8.668) 11.552 3.483 ( -10.893 -0.990 -7.593) 13.315 3.839 ( 5.732 1.461 -0.069) 5.916 3.969 ( 0.675 1.535 2.481) 2.994 4.099 ( 2.124 5.260 6.356) 8.519 4.539 ( -9.888 22.743 6.530) 25.644 5.408 ( 2.759 2.178 2.320) 4.211 5.904 ( 0.020 -0.382 0.245) 0.454 7.481 ( 2.316 -8.245 -1.421) 8.681 ======================= Grid point 265 (50/192) ======================= q-point: (-0.47 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.226 ( -3.203 3.661 1.251) 5.022 1.614 ( -0.732 3.854 8.837) 9.669 2.093 ( 0.727 -0.464 -0.256) 0.900 2.963 ( -12.441 -8.674 -9.487) 17.889 3.212 ( -18.563 2.524 -10.235) 21.348 3.953 ( 2.826 3.966 5.268) 7.175 3.981 ( 0.986 -0.917 0.130) 1.353 4.254 ( 9.627 2.996 4.782) 11.159 4.720 ( -0.488 27.125 6.669) 27.937 5.339 ( -8.046 -3.851 5.205) 10.327 5.921 ( 1.573 0.358 0.052) 1.614 7.478 ( 5.526 -6.779 -3.728) 9.507 ======================= Grid point 266 (51/192) ======================= q-point: (-0.40 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.204 ( -3.323 3.168 2.253) 5.114 1.642 ( -0.340 3.317 7.147) 7.887 2.088 ( -2.097 -1.673 -2.490) 3.660 2.643 ( -12.465 -8.299 -7.020) 16.538 2.929 ( -17.836 4.569 -8.986) 20.488 3.957 ( -2.684 -3.354 1.304) 4.489 4.027 ( 0.638 4.545 4.777) 6.625 4.449 ( 10.773 -1.054 3.145) 11.273 4.952 ( -2.868 15.185 3.397) 15.822 5.169 ( -5.955 4.377 7.723) 10.689 5.976 ( 4.470 3.088 0.825) 5.496 7.507 ( 5.335 -7.731 -6.595) 11.477 ======================= Grid point 267 (52/192) ======================= q-point: (-0.33 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.175 ( -3.345 2.477 3.241) 5.275 1.664 ( -0.376 1.951 4.708) 5.110 1.893 ( -15.887 -6.353 -3.533) 17.471 2.461 ( -3.050 -2.307 -2.560) 4.602 2.700 ( -13.659 6.062 -7.499) 16.720 3.761 ( -13.796 -8.672 3.569) 16.682 4.068 ( -0.232 2.930 5.109) 5.894 4.580 ( 7.482 -4.907 1.726) 9.112 4.928 ( -2.034 1.301 -0.204) 2.423 5.200 ( -6.680 10.114 5.058) 13.134 6.217 ( 15.097 13.126 4.712) 20.553 7.484 ( 1.717 -9.979 -10.103) 14.304 ======================= Grid point 268 (53/192) ======================= q-point: (-0.27 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.128 ( -4.367 0.647 4.167) 6.071 1.488 ( -18.527 -8.746 -5.584) 21.235 1.677 ( -3.181 4.017 9.823) 11.078 2.335 ( -12.243 0.995 -4.358) 13.034 2.654 ( 1.259 5.504 -3.746) 6.776 3.326 ( -23.391 -11.677 6.533) 26.947 4.077 ( -0.750 0.729 3.875) 4.014 4.606 ( 2.633 -7.614 1.353) 8.169 4.939 ( -2.536 4.714 -2.053) 5.733 5.118 ( -6.230 1.209 0.889) 6.408 6.717 ( 23.212 16.690 9.829) 30.232 7.360 ( -3.967 -10.818 -15.404) 19.237 ======================= Grid point 269 (54/192) ======================= q-point: (-0.20 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.009 ( -9.051 -3.303 5.411) 11.051 1.110 ( -16.125 -4.006 2.368) 16.783 1.644 ( -5.563 3.168 9.931) 11.816 2.111 ( -14.626 3.135 -5.239) 15.850 2.674 ( -17.774 -7.354 -3.230) 19.505 2.867 ( -3.704 1.671 8.403) 9.334 4.057 ( -0.939 -1.738 2.083) 2.871 4.512 ( -5.049 -6.924 1.656) 8.728 4.854 ( -10.114 3.992 -0.228) 10.876 5.118 ( 4.589 -0.870 -3.328) 5.735 7.075 ( -6.172 -14.521 -17.790) 23.779 7.346 ( 20.194 17.255 8.080) 27.764 ======================= Grid point 274 (55/192) ======================= q-point: ( 0.13 0.13 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.139 ( 4.135 6.023 2.950) 7.879 1.320 ( 0.309 15.994 -6.549) 17.286 1.793 ( 9.077 2.474 9.752) 13.550 2.426 ( 12.805 8.298 1.517) 15.334 2.748 ( 3.450 -0.716 -2.043) 4.073 3.163 ( 9.511 21.958 6.528) 24.804 4.054 ( -2.272 3.751 0.899) 4.477 4.514 ( -0.754 -0.290 1.500) 1.703 4.977 ( -2.853 -3.480 -5.097) 6.799 5.114 ( 3.937 11.601 0.538) 12.262 6.810 ( -18.167 -6.421 1.279) 19.311 7.337 ( 9.529 -10.576 -6.507) 15.652 ======================= Grid point 275 (56/192) ======================= q-point: ( 0.20 0.13 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.258 ( 2.573 5.575 2.824) 6.758 1.442 ( -0.798 10.293 -8.132) 13.142 1.993 ( 8.849 4.000 4.279) 10.612 2.655 ( 10.097 0.213 11.274) 15.136 2.902 ( 7.734 11.008 -3.165) 13.821 3.538 ( 11.516 14.562 2.623) 18.749 4.061 ( -2.884 7.066 0.802) 7.674 4.466 ( -1.604 -5.985 0.394) 6.209 4.874 ( -3.663 -1.625 -4.897) 6.328 5.296 ( -0.024 14.644 0.166) 14.645 6.418 ( -20.131 -3.794 1.720) 20.557 7.391 ( 10.104 -13.479 -4.293) 17.384 ======================= Grid point 276 (57/192) ======================= q-point: ( 0.27 0.13 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.334 ( -1.090 7.049 0.085) 7.134 1.517 ( 0.796 5.452 -2.259) 5.955 2.127 ( 3.694 0.126 0.478) 3.727 2.876 ( 13.968 3.570 13.094) 19.476 3.154 ( 5.804 13.436 -3.071) 14.955 3.797 ( 6.216 4.819 -0.148) 7.867 4.102 ( -3.033 10.484 0.140) 10.914 4.334 ( -5.440 -7.563 -1.220) 9.395 4.877 ( 4.106 3.910 -2.267) 6.106 5.365 ( -11.553 17.003 0.315) 20.559 6.085 ( -13.787 -1.298 0.847) 13.873 7.408 ( 8.631 -15.799 -1.879) 18.101 ======================= Grid point 277 (58/192) ======================= q-point: ( 0.33 0.13 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.364 ( -3.470 7.052 -3.532) 8.617 1.583 ( 1.167 4.324 4.126) 6.090 2.140 ( -0.056 -2.408 1.415) 2.793 3.181 ( 14.472 5.804 10.704) 18.913 3.335 ( 1.360 8.501 -6.224) 10.623 3.886 ( 2.128 1.852 0.295) 2.836 4.098 ( -8.562 2.620 -8.735) 12.509 4.183 ( -4.887 2.909 4.928) 7.525 5.084 ( 10.212 6.764 0.676) 12.267 5.237 ( -22.139 21.600 1.325) 30.959 5.938 ( -3.095 -1.004 0.060) 3.254 7.372 ( 5.765 -16.021 -0.359) 17.031 ======================= Grid point 278 (59/192) ======================= q-point: ( 0.40 0.13 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.360 ( -4.304 5.962 -4.812) 8.788 1.641 ( 0.141 4.653 7.093) 8.484 2.102 ( -1.013 -2.179 1.899) 3.063 3.316 ( -7.000 1.743 -7.567) 10.455 3.474 ( 10.586 2.905 6.294) 12.654 3.918 ( -6.248 5.780 -8.193) 11.814 3.945 ( -2.268 -3.613 -1.385) 4.486 4.206 ( -2.529 11.019 5.341) 12.504 5.045 ( -18.227 22.739 4.004) 29.416 5.364 ( 6.275 8.421 1.652) 10.631 5.902 ( -0.596 -1.131 0.052) 1.279 7.304 ( 4.781 -14.747 -0.241) 15.504 ======================= Grid point 279 (60/192) ======================= q-point: (-0.53 0.13 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.340 ( -4.381 5.272 -4.386) 8.138 1.676 ( -1.116 4.045 7.261) 8.386 2.078 ( 0.154 -0.896 0.885) 1.269 3.127 ( -12.806 -3.203 -7.851) 15.358 3.528 ( -10.532 4.244 -2.985) 11.740 3.898 ( 3.978 3.437 -1.705) 5.527 3.943 ( 1.291 -1.287 -0.367) 1.860 4.275 ( -1.822 9.637 4.218) 10.676 5.078 ( -7.657 26.769 4.949) 28.279 5.436 ( -4.582 2.948 4.547) 7.097 5.897 ( 1.122 -0.395 -0.130) 1.196 7.264 ( 7.066 -13.219 -1.888) 15.108 ======================= Grid point 280 (61/192) ======================= q-point: (-0.47 0.13 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.315 ( -4.485 4.872 -2.722) 7.160 1.686 ( -1.231 2.280 4.957) 5.593 2.085 ( 0.725 -0.281 -0.771) 1.095 2.841 ( -15.821 -2.775 -4.453) 16.668 3.305 ( -18.434 5.987 -6.978) 20.600 3.942 ( 0.667 -2.918 1.357) 3.287 4.034 ( 4.717 4.334 0.666) 6.440 4.347 ( 1.962 4.979 2.744) 6.014 5.137 ( -8.216 1.379 3.210) 8.928 5.412 ( -6.689 21.682 7.697) 23.961 5.936 ( 3.388 2.251 -0.041) 4.068 7.274 ( 8.735 -13.315 -4.572) 16.568 ======================= Grid point 281 (62/192) ======================= q-point: (-0.40 0.13 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.280 ( -4.722 4.118 -0.266) 6.271 1.678 ( -0.900 -0.933 0.047) 1.297 2.053 ( -5.551 -0.998 -1.687) 5.886 2.579 ( -11.649 1.908 1.672) 11.922 3.050 ( -18.022 6.751 -6.613) 20.349 3.864 ( -6.297 -5.390 1.799) 8.482 4.118 ( -0.419 4.411 2.270) 4.978 4.430 ( 5.179 -1.708 2.157) 5.864 4.963 ( -5.376 -4.196 1.654) 7.017 5.473 ( -9.769 12.527 4.291) 16.455 6.130 ( 10.622 13.418 3.256) 17.420 7.282 ( 7.289 -13.400 -7.646) 17.063 ======================= Grid point 282 (63/192) ======================= q-point: (-0.33 0.13 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.229 ( -5.264 2.559 1.822) 6.130 1.595 ( -5.837 -7.942 -8.966) 13.325 1.885 ( -11.985 4.594 6.960) 14.601 2.502 ( -4.099 5.776 4.582) 8.435 2.829 ( -13.941 5.984 -5.719) 16.213 3.590 ( -17.652 -7.103 4.274) 19.501 4.113 ( -2.682 0.785 2.715) 3.896 4.488 ( 4.674 -3.704 1.588) 6.172 4.917 ( 2.535 -1.593 -2.674) 4.014 5.340 ( -12.953 2.598 1.638) 13.312 6.511 ( 17.009 10.569 6.994) 21.212 7.265 ( 3.443 -7.106 -10.929) 13.483 ======================= Grid point 290 (64/192) ======================= q-point: ( 0.20 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.350 ( 4.752 3.709 0.415) 6.042 1.602 ( -3.033 5.676 -5.827) 8.682 2.068 ( 4.231 2.698 0.104) 5.019 2.688 ( 12.139 4.905 9.019) 15.898 3.156 ( 10.783 13.186 -4.178) 17.538 3.778 ( 2.665 8.676 1.457) 9.192 4.184 ( 2.627 2.867 -0.526) 3.924 4.370 ( -5.177 -2.042 2.185) 5.979 4.891 ( -0.607 4.173 -1.033) 4.341 5.559 ( 3.721 11.167 1.060) 11.818 6.313 ( -8.281 -7.307 3.706) 11.649 7.140 ( 0.115 -10.437 -5.995) 12.037 ======================= Grid point 291 (65/192) ======================= q-point: ( 0.27 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.452 ( 1.539 4.693 -3.096) 5.829 1.615 ( -0.827 4.284 -1.043) 4.486 2.110 ( 0.948 -1.563 0.126) 1.833 2.990 ( 14.237 7.683 7.972) 18.035 3.416 ( 3.245 11.923 -4.433) 13.128 3.859 ( 1.848 1.398 1.287) 2.650 4.182 ( -2.374 -3.989 -6.064) 7.636 4.329 ( -2.995 8.266 2.671) 9.189 5.010 ( 6.201 9.184 1.203) 11.147 5.679 ( -4.111 12.999 0.689) 13.651 6.083 ( -13.805 1.409 1.278) 13.936 7.069 ( 7.210 -17.181 -1.602) 18.701 ======================= Grid point 292 (66/192) ======================= q-point: ( 0.33 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.486 ( -2.994 5.301 -6.803) 9.129 1.664 ( 1.579 3.265 3.321) 4.918 2.093 ( -0.355 -2.051 1.389) 2.503 3.302 ( 13.123 6.266 6.079) 15.762 3.467 ( -6.292 4.269 -6.583) 10.057 3.883 ( 1.278 -3.559 1.919) 4.241 4.126 ( -4.529 6.357 -7.703) 10.966 4.367 ( -3.157 9.846 1.579) 10.460 5.222 ( 6.698 6.568 1.163) 9.452 5.679 ( -13.814 20.767 2.231) 25.041 5.920 ( -5.059 -0.072 0.321) 5.070 7.028 ( 7.813 -17.759 0.572) 19.410 ======================= Grid point 293 (67/192) ======================= q-point: ( 0.40 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.472 ( -4.423 5.345 -6.873) 9.766 1.713 ( 0.642 1.960 3.528) 4.087 2.069 ( -0.257 -1.041 1.615) 1.939 3.324 ( -11.283 0.124 -6.176) 12.864 3.553 ( 8.419 4.330 4.449) 10.460 3.848 ( 1.397 -5.532 -0.710) 5.750 4.095 ( -10.045 10.765 -8.170) 16.838 4.418 ( -2.582 9.057 2.214) 9.675 5.323 ( -0.588 3.857 1.017) 4.032 5.693 ( -10.334 23.968 5.201) 26.614 5.877 ( 0.056 -1.331 -0.213) 1.349 6.986 ( 7.515 -16.586 0.261) 18.211 ======================= Grid point 295 (68/192) ======================= q-point: (-0.53 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.446 ( -4.665 5.113 -5.690) 8.960 1.719 ( -0.989 -0.081 2.259) 2.467 2.069 ( 0.771 0.052 0.642) 1.005 3.101 ( -14.590 0.920 -2.807) 14.886 3.606 ( -7.614 2.605 -2.239) 8.353 3.865 ( 4.908 -3.049 2.636) 6.351 4.043 ( -3.807 7.545 -6.964) 10.951 4.436 ( -3.824 5.634 1.690) 7.016 5.267 ( -7.407 -2.595 2.677) 8.293 5.770 ( -8.180 19.002 5.625) 21.439 5.909 ( 3.218 6.275 0.071) 7.052 6.967 ( 9.150 -15.712 -1.995) 18.292 ======================= Grid point 296 (69/192) ======================= q-point: (-0.47 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.409 ( -5.051 4.183 -3.017) 7.219 1.682 ( -1.670 -2.565 -0.952) 3.205 2.086 ( 0.259 0.593 -0.654) 0.920 2.859 ( -15.506 4.223 2.837) 16.319 3.413 ( -16.148 3.624 -4.661) 17.194 3.878 ( -0.491 -2.769 1.698) 3.285 4.127 ( 4.160 4.571 -3.522) 7.114 4.403 ( -3.004 -0.269 2.016) 3.628 5.056 ( -10.430 -4.683 2.955) 11.809 5.729 ( -8.759 3.895 2.390) 9.880 6.115 ( 6.293 12.857 3.153) 14.658 7.000 ( 10.290 -10.301 -4.783) 15.325 ======================= Grid point 307 (70/192) ======================= q-point: ( 0.27 0.27 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.525 ( 3.859 2.841 -5.272) 7.124 1.685 ( -1.232 2.562 -0.433) 2.875 2.078 ( -0.009 -1.401 0.775) 1.601 3.164 ( 11.445 9.296 2.464) 14.949 3.594 ( -1.740 5.361 -4.903) 7.470 3.838 ( -1.291 -4.069 3.006) 5.221 4.165 ( 5.831 3.913 -6.493) 9.564 4.474 ( 0.760 5.554 -0.011) 5.606 5.207 ( 3.319 9.235 2.401) 10.102 5.838 ( 0.709 3.093 0.151) 3.177 6.138 ( -1.627 2.676 3.236) 4.503 6.773 ( -2.457 -10.883 -0.667) 11.177 ======================= Grid point 308 (71/192) ======================= q-point: ( 0.33 0.27 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.583 ( -1.660 4.438 -6.325) 7.903 1.698 ( 1.306 -0.032 -0.275) 1.335 2.064 ( -0.160 -0.858 1.683) 1.896 3.422 ( 7.963 5.353 1.315) 9.685 3.528 ( -6.880 2.939 -3.813) 8.397 3.765 ( 0.340 -7.398 -0.002) 7.406 4.325 ( -0.582 11.393 -5.694) 12.750 4.518 ( -1.072 4.428 -1.116) 4.691 5.320 ( 2.251 2.792 1.002) 3.724 5.852 ( 0.281 -0.686 -0.652) 0.987 6.117 ( -10.310 16.625 3.827) 19.933 6.690 ( 6.694 -15.487 2.049) 16.996 ======================= Grid point 309 (72/192) ======================= q-point: (-0.60 0.27 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.570 ( -4.188 4.006 -5.890) 8.263 1.713 ( 0.774 -1.625 -0.775) 1.960 2.060 ( 0.370 -0.022 1.605) 1.647 3.348 ( -11.502 2.479 -1.798) 11.902 3.623 ( 3.926 1.073 -0.639) 4.120 3.739 ( 5.233 -3.860 -0.312) 6.510 4.296 ( -12.042 7.703 -6.182) 15.574 4.536 ( -1.901 2.256 -0.839) 3.067 5.332 ( -2.310 -1.256 1.338) 2.950 5.853 ( 0.808 -0.794 -0.664) 1.313 6.137 ( -7.502 16.977 4.711) 19.149 6.669 ( 8.171 -13.182 1.195) 15.555 ======================= Grid point 323 (73/192) ======================= q-point: ( 0.33 0.33 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 308 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.662 ( -1.524 -3.048 -3.863) 5.151 1.662 ( 1.524 3.048 -3.863) 5.151 2.056 ( -0.000 -0.000 1.905) 1.905 3.491 ( -0.000 -0.000 -0.856) 0.856 3.615 ( -2.539 -5.079 -1.349) 5.836 3.615 ( 2.539 5.079 -1.349) 5.836 4.510 ( -2.596 -5.192 -3.784) 6.929 4.510 ( 2.596 5.192 -3.784) 6.929 5.341 ( -0.000 -0.000 0.842) 0.842 5.838 ( 0.000 -0.000 -0.885) 0.885 6.411 ( -5.820 -11.641 3.535) 13.486 6.411 ( 5.820 11.641 3.535) 13.486 ======================= Grid point 482 (74/192) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.667 ( 0.000 0.000 16.321) 16.321 0.667 ( 0.000 -0.000 16.321) 16.321 1.673 ( 0.000 0.000 38.653) 38.653 1.678 ( 0.000 0.000 -7.690) 7.690 1.678 ( 0.000 -0.000 -7.690) 7.690 3.459 ( -0.000 0.000 -6.269) 6.269 4.007 ( 0.000 0.000 0.676) 0.676 4.007 ( 0.000 -0.000 0.676) 0.676 4.706 ( 0.000 0.000 2.984) 2.984 4.706 ( 0.000 -0.000 2.984) 2.984 5.198 ( 0.000 0.000 -5.040) 5.040 8.734 ( 0.000 0.000 4.100) 4.100 ======================= Grid point 483 (75/192) ======================= q-point: ( 0.07 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.756 ( 8.576 4.951 12.581) 16.011 0.916 ( 10.691 6.173 14.075) 18.722 1.684 ( 4.020 2.321 -8.511) 9.694 1.812 ( 13.731 7.928 32.788) 36.420 1.822 ( 8.560 4.942 -6.225) 11.682 3.258 ( -8.796 -5.079 -0.184) 10.159 3.962 ( -1.996 -1.153 0.743) 2.422 4.190 ( 9.346 5.396 0.707) 10.815 4.739 ( 2.153 1.243 2.539) 3.554 5.158 ( -3.094 -1.786 -5.629) 6.667 5.357 ( 40.589 23.434 -19.024) 50.582 8.517 ( -16.438 -9.490 7.435) 20.385 ======================= Grid point 484 (76/192) ======================= q-point: ( 0.13 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.960 ( 7.895 4.558 8.299) 12.328 1.031 ( 1.866 1.078 10.122) 10.349 1.800 ( 5.415 3.127 -0.456) 6.270 2.067 ( 12.258 7.077 -4.466) 14.842 2.311 ( 26.199 15.126 17.430) 34.914 3.131 ( -2.412 -1.393 2.515) 3.753 3.917 ( -1.842 -1.064 0.816) 2.279 4.415 ( 9.827 5.674 0.599) 11.363 4.795 ( 2.397 1.384 1.711) 3.254 5.044 ( -6.423 -3.708 -6.177) 9.652 6.130 ( 23.553 13.598 -21.915) 34.927 8.093 ( -18.252 -10.538 7.547) 22.386 ======================= Grid point 485 (77/192) ======================= q-point: ( 0.20 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.102 ( 4.535 2.618 6.167) 8.090 1.108 ( 5.723 3.304 3.772) 7.609 1.927 ( 5.577 3.220 0.991) 6.515 2.363 ( 12.927 7.463 -3.479) 15.327 2.866 ( 17.916 10.344 10.078) 23.012 3.171 ( 8.349 4.820 6.545) 11.652 3.880 ( -1.283 -0.741 1.412) 2.047 4.618 ( 6.628 3.827 -0.874) 7.703 4.834 ( 0.659 0.381 1.179) 1.403 4.882 ( -6.578 -3.798 -6.117) 9.753 6.412 ( 0.910 0.525 -9.164) 9.224 7.766 ( -8.533 -4.927 0.226) 9.856 ======================= Grid point 486 (78/192) ======================= q-point: ( 0.27 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.180 ( 2.461 1.421 5.588) 6.269 1.286 ( 8.869 5.121 1.114) 10.302 2.058 ( 5.711 3.297 -0.424) 6.608 2.646 ( 11.404 6.584 -3.962) 13.752 3.081 ( 5.765 3.329 7.158) 9.775 3.529 ( 16.706 9.645 6.462) 20.343 3.860 ( -0.347 -0.200 3.030) 3.056 4.608 ( -6.201 -3.580 -5.822) 9.228 4.813 ( -2.715 -1.568 1.545) 3.495 4.858 ( 3.540 2.044 -0.022) 4.087 6.253 ( -11.381 -6.571 0.365) 13.147 7.689 ( 0.002 0.001 -5.706) 5.706 ======================= Grid point 487 (79/192) ======================= q-point: ( 0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.225 ( 1.612 0.930 5.598) 5.900 1.481 ( 7.569 4.370 2.994) 9.238 2.175 ( 3.940 2.275 -0.860) 4.630 2.882 ( 8.868 5.120 -5.663) 11.701 3.238 ( 8.192 4.730 5.594) 10.990 3.773 ( 2.772 1.601 -3.180) 4.512 3.868 ( 1.121 0.647 5.670) 5.816 4.485 ( -3.985 -2.301 0.616) 4.642 4.708 ( -6.255 -3.612 2.963) 7.807 4.940 ( 4.508 2.603 2.313) 5.697 6.021 ( -7.047 -4.068 1.225) 8.228 7.690 ( -0.739 -0.427 -5.523) 5.589 ======================= Grid point 488 (80/192) ======================= q-point: ( 0.40 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.258 ( 1.251 0.722 5.632) 5.815 1.629 ( 5.257 3.035 6.598) 8.966 2.223 ( 0.051 0.030 1.427) 1.428 3.042 ( 4.543 2.623 -7.449) 9.110 3.422 ( 4.589 2.650 -4.054) 6.672 3.719 ( -2.603 -1.503 -5.862) 6.587 3.918 ( 3.209 1.853 8.058) 8.869 4.364 ( -6.765 -3.906 5.808) 9.734 4.542 ( -7.410 -4.278 5.105) 9.964 5.131 ( 11.553 6.670 4.222) 13.992 5.934 ( -1.417 -0.818 0.225) 1.652 7.641 ( -3.412 -1.970 -3.780) 5.460 ======================= Grid point 489 (81/192) ======================= q-point: ( 0.47 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.282 ( 0.759 0.438 5.653) 5.721 1.729 ( 3.451 1.992 10.062) 10.823 2.187 ( -2.649 -1.529 3.291) 4.493 3.076 ( -1.734 -1.001 -7.679) 7.936 3.300 ( -11.703 -6.757 -15.634) 20.665 3.832 ( 8.302 4.793 0.228) 9.590 3.999 ( 3.060 1.767 8.148) 8.882 4.242 ( -1.648 -0.951 6.037) 6.329 4.413 ( -2.563 -1.480 7.131) 7.720 5.390 ( 8.987 5.189 4.135) 11.171 5.917 ( -0.426 -0.246 0.224) 0.541 7.552 ( -3.757 -2.169 -2.516) 5.015 ======================= Grid point 490 (82/192) ======================= q-point: (-0.47 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.291 ( 0.060 0.035 5.833) 5.834 1.784 ( 1.203 0.694 12.099) 12.178 2.126 ( -2.153 -1.243 2.166) 3.298 2.965 ( -7.507 -4.334 -6.502) 10.836 2.995 ( -13.910 -8.031 -12.943) 20.628 3.947 ( 1.826 1.054 -1.804) 2.775 4.041 ( 1.139 0.657 6.903) 7.027 4.363 ( 11.390 6.576 4.642) 13.947 4.447 ( 4.725 2.728 7.089) 8.945 5.480 ( -1.844 -1.065 3.995) 4.527 5.917 ( 0.651 0.376 0.271) 0.800 7.490 ( -1.398 -0.807 -2.664) 3.115 ======================= Grid point 491 (83/192) ======================= q-point: (-0.40 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.286 ( -0.514 -0.297 6.181) 6.209 1.784 ( -1.074 -0.620 9.625) 9.705 2.084 ( -2.326 -1.343 -0.599) 2.751 2.690 ( -11.522 -6.652 -5.692) 14.470 2.756 ( -10.021 -5.786 -5.180) 12.678 3.967 ( -0.009 -0.005 -2.367) 2.367 4.076 ( 1.891 1.092 5.304) 5.736 4.577 ( 5.739 3.313 5.221) 8.437 4.677 ( 14.012 8.090 3.330) 16.519 5.337 ( -8.893 -5.134 4.182) 11.088 5.947 ( 2.272 1.312 0.099) 2.626 7.475 ( -0.504 -0.291 -4.281) 4.320 ======================= Grid point 492 (84/192) ======================= q-point: (-0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.271 ( -0.720 -0.416 6.503) 6.556 1.726 ( -4.898 -2.828 -0.188) 5.659 1.978 ( -6.290 -3.632 1.796) 7.482 2.520 ( -10.294 -5.943 -4.366) 12.663 2.522 ( -2.446 -1.412 2.860) 4.019 3.916 ( -5.507 -3.180 -0.509) 6.379 4.117 ( 1.413 0.816 3.520) 3.880 4.692 ( 3.969 2.291 3.125) 5.547 4.892 ( 1.832 1.058 2.779) 3.493 5.170 ( -3.467 -2.001 0.969) 4.119 6.085 ( 11.707 6.759 1.667) 13.621 7.435 ( -3.590 -2.073 -6.649) 7.835 ======================= Grid point 493 (85/192) ======================= q-point: (-0.27 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.252 ( -0.928 -0.536 6.874) 6.957 1.514 ( -12.389 -7.153 -7.809) 16.298 1.881 ( -1.922 -1.110 11.383) 11.597 2.279 ( -10.826 -6.250 -4.148) 13.171 2.545 ( 3.345 1.931 3.054) 4.923 3.667 ( -16.293 -9.407 4.600) 19.368 4.133 ( -0.036 -0.021 2.006) 2.006 4.755 ( 1.535 0.886 1.638) 2.414 4.851 ( -2.542 -1.468 0.590) 2.994 5.096 ( -4.758 -2.747 -3.201) 6.358 6.515 ( 23.847 13.768 2.054) 27.613 7.293 ( -8.574 -4.950 -7.853) 12.637 ======================= Grid point 494 (86/192) ======================= q-point: (-0.20 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.219 ( -2.305 -1.331 8.223) 8.643 1.234 ( -10.858 -6.269 -1.403) 12.616 1.853 ( -1.025 -0.592 12.502) 12.558 2.017 ( -11.769 -6.795 -5.080) 14.508 2.627 ( 1.772 1.023 -0.478) 2.102 3.213 ( -20.376 -11.764 9.626) 25.421 4.119 ( -1.124 -0.649 0.916) 1.588 4.730 ( -9.551 -5.514 0.558) 11.043 4.765 ( -0.543 -0.313 1.301) 1.444 5.028 ( 0.670 0.387 -6.149) 6.198 6.843 ( -10.999 -6.350 -22.854) 26.146 7.289 ( 21.979 12.690 13.499) 28.746 ======================= Grid point 495 (87/192) ======================= q-point: (-0.13 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.027 ( -7.573 -4.372 6.652) 10.987 1.117 ( -7.359 -4.249 11.719) 14.476 1.765 ( -8.914 -5.147 -7.772) 12.898 1.820 ( -2.050 -1.183 14.014) 14.213 2.387 ( -22.634 -13.068 3.726) 26.400 3.011 ( 4.308 2.487 5.765) 7.615 4.087 ( -1.563 -0.903 0.414) 1.852 4.453 ( -13.055 -7.537 0.072) 15.075 4.740 ( -1.445 -0.835 1.913) 2.539 5.089 ( 3.566 2.059 -6.010) 7.286 6.310 ( -31.972 -18.459 -27.103) 45.799 7.924 ( 28.011 16.172 12.454) 34.659 ======================= Grid point 496 (88/192) ======================= q-point: (-0.07 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.828 ( -10.690 -6.172 11.542) 16.900 0.875 ( -12.265 -7.081 14.802) 20.486 1.646 ( -1.441 -0.832 -8.769) 8.925 1.750 ( -4.163 -2.404 23.207) 23.699 1.887 ( -16.284 -9.401 3.870) 19.197 3.216 ( 12.098 6.985 0.693) 13.986 4.048 ( -1.733 -1.000 0.462) 2.053 4.170 ( -10.836 -6.256 -0.247) 12.515 4.710 ( -0.904 -0.522 2.706) 2.900 5.163 ( 2.238 1.292 -5.710) 6.267 5.401 ( -44.042 -25.427 -19.770) 54.562 8.492 ( 19.550 11.287 8.279) 24.045 ======================= Grid point 498 (89/192) ======================= q-point: ( 0.07 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.946 ( 2.020 9.476 8.452) 12.857 1.045 ( 1.778 7.355 12.195) 14.352 1.742 ( 5.098 4.343 -3.605) 7.606 1.898 ( 12.308 5.410 6.850) 15.089 2.200 ( 10.086 24.986 9.809) 28.675 3.094 ( 0.265 -8.372 2.944) 8.878 4.011 ( -5.259 3.870 0.142) 6.531 4.350 ( 5.160 10.082 0.992) 11.369 4.771 ( 3.881 2.642 1.730) 5.004 5.097 ( -3.767 -3.936 -5.892) 8.025 6.032 ( 14.064 35.858 -25.512) 46.201 8.149 ( -9.032 -25.638 10.011) 28.967 ======================= Grid point 499 (90/192) ======================= q-point: ( 0.13 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.050 ( 2.896 4.689 3.945) 6.778 1.134 ( 0.833 7.743 7.388) 10.735 1.863 ( 5.058 2.949 1.740) 6.108 2.229 ( 14.476 10.070 -1.834) 17.729 2.661 ( 16.395 15.105 9.199) 24.116 3.089 ( 5.078 0.942 6.602) 8.382 3.964 ( -4.933 4.667 0.330) 6.798 4.518 ( 5.722 3.561 1.224) 6.850 4.875 ( 1.806 6.203 -0.182) 6.463 4.967 ( -6.107 -2.600 -5.793) 8.809 6.457 ( 2.858 16.862 -16.579) 23.819 7.757 ( -6.033 -21.911 5.483) 23.378 ======================= Grid point 500 (91/192) ======================= q-point: ( 0.20 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.175 ( 3.738 5.904 0.548) 7.009 1.226 ( 3.269 6.169 4.735) 8.436 1.983 ( 5.834 2.395 0.572) 6.333 2.558 ( 10.489 11.945 -3.438) 16.264 2.945 ( 10.285 -1.668 8.099) 13.197 3.357 ( 14.809 13.094 8.315) 21.445 3.937 ( -4.170 5.678 1.091) 7.129 4.585 ( 1.393 -5.012 -0.439) 5.220 4.805 ( -4.512 -2.374 -4.942) 7.100 5.007 ( -1.807 13.357 0.171) 13.480 6.441 ( -13.698 1.717 -2.857) 14.098 7.577 ( 5.197 -13.317 -3.796) 14.791 ======================= Grid point 501 (92/192) ======================= q-point: ( 0.27 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.240 ( -0.356 4.062 3.196) 5.181 1.403 ( 7.636 6.193 1.745) 9.985 2.106 ( 5.680 1.374 -1.211) 5.968 2.826 ( 7.360 10.840 -5.306) 14.136 3.102 ( 10.096 0.179 9.593) 13.928 3.697 ( 9.985 6.711 2.798) 12.352 3.932 ( -3.604 6.314 1.492) 7.421 4.475 ( -4.167 -7.589 -0.793) 8.694 4.781 ( 1.722 1.815 -0.254) 2.515 5.067 ( -8.182 14.153 1.414) 16.409 6.158 ( -14.104 -3.326 1.600) 14.579 7.588 ( 6.995 -9.589 -6.121) 13.354 ======================= Grid point 502 (93/192) ======================= q-point: ( 0.33 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.265 ( -0.385 2.609 3.412) 4.312 1.577 ( 5.692 4.960 4.351) 8.714 2.189 ( 3.151 -0.829 -0.466) 3.291 3.025 ( 3.963 8.484 -7.047) 11.719 3.307 ( 11.234 3.058 6.898) 13.532 3.777 ( -4.274 -0.494 -8.325) 9.371 3.941 ( -0.831 5.706 4.417) 7.264 4.333 ( -3.507 -7.973 3.949) 9.564 4.873 ( -8.463 16.070 4.110) 18.621 5.034 ( 0.233 6.094 3.510) 7.037 5.967 ( -4.722 -1.764 0.626) 5.080 7.586 ( 3.466 -9.486 -4.583) 11.091 ======================= Grid point 503 (94/192) ======================= q-point: ( 0.40 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.281 ( -0.089 1.236 3.548) 3.758 1.699 ( 3.555 3.756 7.321) 8.964 2.194 ( -0.336 -2.477 2.005) 3.204 3.110 ( -1.586 3.307 -8.101) 8.893 3.461 ( -4.069 3.174 -7.044) 8.732 3.694 ( 4.050 -0.988 -3.014) 5.144 4.012 ( 1.710 4.730 6.340) 8.092 4.206 ( -2.752 -4.320 4.580) 6.871 4.738 ( -18.925 17.417 6.675) 26.572 5.269 ( 11.846 7.110 4.421) 14.506 5.920 ( -0.614 -0.699 0.017) 0.930 7.523 ( 0.647 -9.390 -2.821) 9.826 ======================= Grid point 504 (95/192) ======================= q-point: ( 0.47 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.287 ( 0.045 0.098 3.876) 3.878 1.775 ( 1.637 2.079 9.250) 9.621 2.145 ( -1.893 -2.309 2.745) 4.056 3.028 ( -7.562 -3.269 -8.387) 11.757 3.277 ( -16.322 4.277 -11.350) 20.335 3.850 ( 8.783 -0.711 -0.030) 8.812 4.059 ( 2.116 -0.242 6.074) 6.437 4.196 ( 1.942 3.197 3.604) 5.194 4.682 ( -9.199 22.359 7.451) 25.300 5.471 ( 3.811 2.910 3.963) 6.221 5.909 ( 0.136 -0.560 0.224) 0.619 7.445 ( 1.217 -8.319 -2.147) 8.677 ======================= Grid point 506 (96/192) ======================= q-point: (-0.47 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.285 ( -0.108 -0.328 4.365) 4.379 1.791 ( -0.600 -0.678 8.315) 8.365 2.101 ( -1.243 -1.236 1.034) 2.035 2.815 ( -11.433 -4.249 -5.309) 13.302 3.028 ( -17.703 5.341 -7.741) 20.046 3.931 ( 2.968 -1.382 -2.595) 4.178 4.099 ( 0.273 2.894 6.484) 7.106 4.325 ( 10.601 -0.377 2.535) 10.906 4.844 ( -1.701 25.558 5.596) 26.219 5.436 ( -6.854 -2.628 4.368) 8.542 5.922 ( 1.576 0.045 -0.026) 1.577 7.408 ( 3.325 -7.539 -3.125) 8.812 ======================= Grid point 507 (97/192) ======================= q-point: (-0.40 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.278 ( -0.526 -0.013 4.915) 4.943 1.743 ( -2.240 -4.170 2.343) 5.282 2.050 ( -3.924 -1.582 -0.877) 4.320 2.603 ( -9.103 0.323 3.170) 9.645 2.780 ( -17.049 5.686 -5.604) 18.826 3.939 ( -0.557 -2.501 -2.413) 3.519 4.127 ( -0.280 2.946 4.500) 5.386 4.503 ( 10.945 -3.382 2.254) 11.675 5.024 ( -4.789 11.866 3.731) 13.329 5.283 ( -7.366 5.194 3.371) 9.623 5.991 ( 6.292 4.227 0.649) 7.608 7.384 ( 2.595 -8.983 -5.350) 10.772 ======================= Grid point 508 (98/192) ======================= q-point: (-0.33 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.265 ( -1.165 0.130 5.423) 5.548 1.605 ( -7.027 -8.496 -6.587) 12.843 1.946 ( -5.676 0.292 4.612) 7.319 2.506 ( -10.715 5.317 6.083) 13.420 2.581 ( -7.700 5.351 -2.921) 9.821 3.815 ( -9.793 -6.678 1.740) 11.980 4.143 ( -0.579 1.184 2.257) 2.614 4.616 ( 7.023 -5.371 1.858) 9.035 4.933 ( -4.887 -1.649 0.704) 5.205 5.249 ( -9.616 7.962 -0.218) 12.487 6.303 ( 18.064 15.917 3.024) 24.266 7.293 ( -1.507 -11.990 -7.992) 14.488 ======================= Grid point 509 (99/192) ======================= q-point: (-0.27 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.229 ( -2.644 -2.061 5.037) 6.051 1.365 ( -9.834 -6.525 -4.282) 12.555 1.880 ( -3.179 0.808 7.480) 8.168 2.293 ( -17.731 6.667 -0.012) 18.943 2.621 ( 1.811 5.254 1.898) 5.873 3.464 ( -19.867 -9.948 7.174) 23.348 4.127 ( -1.244 -1.129 0.914) 1.912 4.638 ( 2.481 -6.954 1.793) 7.598 4.895 ( -0.089 0.928 -2.495) 2.664 5.100 ( -11.187 1.872 -2.451) 11.604 6.848 ( 17.381 18.354 -4.346) 25.649 7.101 ( -0.811 -13.072 -2.681) 13.369 ======================= Grid point 510 (100/192) ======================= q-point: (-0.20 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.101 ( -6.226 -5.000 2.958) 8.516 1.197 ( -6.230 -2.454 7.341) 9.936 1.829 ( -3.839 -0.086 4.724) 6.088 2.057 ( -16.970 7.901 1.107) 18.752 2.629 ( -10.926 -1.032 0.845) 11.007 3.057 ( -11.262 -2.505 9.913) 15.211 4.080 ( -1.177 -3.836 0.126) 4.014 4.547 ( -5.627 -6.364 1.663) 8.656 4.853 ( -8.085 3.568 0.115) 8.838 5.023 ( 3.421 -1.403 -6.014) 7.059 6.646 ( -21.916 -11.563 -22.670) 33.585 7.559 ( 29.278 13.027 11.370) 34.003 ======================= Grid point 515 (101/192) ======================= q-point: ( 0.13 0.13 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.182 ( 2.465 7.752 -0.213) 8.137 1.272 ( -0.213 6.226 2.860) 6.855 1.916 ( 4.583 2.514 2.760) 5.911 2.462 ( 16.162 12.537 -0.185) 20.456 2.751 ( 7.718 -3.011 4.784) 9.567 3.320 ( 7.206 18.781 8.926) 22.007 4.066 ( -3.236 4.944 -0.099) 5.910 4.549 ( -1.496 -0.194 1.975) 2.485 4.870 ( -4.737 -2.463 -5.368) 7.571 5.111 ( 4.912 12.277 -0.733) 13.243 6.753 ( -13.243 11.745 -8.480) 19.628 7.265 ( 6.911 -25.904 0.863) 26.824 ======================= Grid point 516 (102/192) ======================= q-point: ( 0.20 0.13 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.310 ( -1.803 5.412 -0.255) 5.710 1.340 ( 6.678 6.555 0.153) 9.359 2.025 ( 5.110 1.890 -0.343) 5.459 2.803 ( 8.645 9.600 -6.531) 14.476 2.908 ( 13.045 1.632 13.661) 18.960 3.618 ( 8.139 11.932 5.081) 15.311 4.068 ( -3.368 6.485 -0.998) 7.375 4.481 ( -3.583 -4.762 1.298) 6.099 4.792 ( -1.967 1.609 -2.626) 3.654 5.301 ( 0.211 15.059 0.137) 15.061 6.462 ( -21.819 -0.073 2.209) 21.930 7.269 ( 13.601 -16.294 -7.284) 22.440 ======================= Grid point 517 (103/192) ======================= q-point: ( 0.27 0.13 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.321 ( -2.008 3.662 -0.466) 4.202 1.520 ( 6.713 5.221 1.374) 8.615 2.116 ( 4.038 -0.169 -1.480) 4.304 3.018 ( 8.702 6.261 -5.154) 11.895 3.164 ( 8.897 7.891 10.952) 16.167 3.799 ( 3.058 3.689 -1.125) 4.922 4.057 ( -5.033 5.028 -3.474) 7.916 4.355 ( -4.979 -3.892 2.741) 6.889 4.877 ( 6.822 7.600 2.656) 10.552 5.388 ( -9.763 17.179 1.726) 19.835 6.113 ( -15.611 -1.131 1.874) 15.764 7.332 ( 11.059 -15.276 -5.600) 19.673 ======================= Grid point 518 (104/192) ======================= q-point: ( 0.33 0.13 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.317 ( -1.907 2.590 -0.734) 3.299 1.665 ( 4.927 3.411 3.525) 6.952 2.155 ( 1.782 -2.080 0.053) 2.739 3.187 ( 0.524 7.074 -8.364) 10.967 3.380 ( 10.551 3.885 9.554) 14.755 3.797 ( -6.970 3.848 -10.996) 13.576 4.015 ( -1.469 -0.971 2.226) 2.838 4.265 ( -3.680 2.657 2.974) 5.426 5.134 ( 10.619 7.371 4.344) 13.637 5.305 ( -19.535 22.336 5.021) 30.095 5.939 ( -3.834 -1.189 0.117) 4.016 7.337 ( 6.892 -14.771 -3.132) 16.597 ======================= Grid point 519 (105/192) ======================= q-point: ( 0.40 0.13 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.308 ( -1.644 1.813 -0.474) 2.493 1.756 ( 2.829 1.329 4.441) 5.430 2.142 ( -0.444 -2.360 1.933) 3.082 3.158 ( -7.805 2.007 -7.982) 11.343 3.563 ( -1.488 5.127 0.731) 5.388 3.713 ( -0.784 4.261 -8.063) 9.154 3.987 ( 1.511 -4.481 3.167) 5.691 4.283 ( -1.787 8.212 2.583) 8.792 5.140 ( -14.471 19.314 5.105) 24.667 5.435 ( 4.937 11.479 5.433) 13.625 5.901 ( -0.299 -1.309 -0.195) 1.357 7.286 ( 4.282 -13.804 -1.521) 14.533 ======================= Grid point 520 (106/192) ======================= q-point: (-0.53 0.13 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.300 ( -1.244 1.637 0.209) 2.067 1.784 ( 0.365 -1.588 3.507) 3.867 2.108 ( -1.034 -1.273 2.077) 2.647 3.000 ( -11.317 1.068 -5.084) 12.452 3.413 ( -17.343 7.920 -6.742) 20.223 3.848 ( 6.111 1.138 -2.715) 6.783 4.004 ( 6.447 -3.579 4.521) 8.650 4.326 ( -2.315 7.242 1.266) 7.708 5.175 ( -6.389 21.753 4.573) 23.128 5.536 ( -3.986 7.037 5.329) 9.685 5.894 ( 1.019 -0.965 -0.180) 1.415 7.228 ( 4.918 -13.108 -1.645) 14.097 ======================= Grid point 521 (107/192) ======================= q-point: (-0.47 0.13 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.299 ( -1.017 2.135 1.161) 2.634 1.737 ( -2.095 -4.641 0.211) 5.097 2.081 ( -1.331 -0.611 0.410) 1.521 2.816 ( -12.045 3.888 1.392) 12.733 3.178 ( -18.977 8.814 -4.891) 21.488 3.903 ( 1.581 -1.414 -3.871) 4.414 4.115 ( 6.224 -0.714 5.540) 8.363 4.368 ( 1.876 3.264 -0.551) 3.805 5.206 ( -7.834 1.343 3.583) 8.718 5.542 ( -7.891 19.441 5.061) 21.583 5.936 ( 4.536 3.229 0.048) 5.569 7.189 ( 5.761 -14.048 -3.644) 15.614 ======================= Grid point 522 (108/192) ======================= q-point: (-0.40 0.13 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.303 ( -1.568 2.652 2.460) 3.943 1.620 ( -4.647 -7.330 -4.718) 9.879 2.036 ( -3.662 0.241 -0.296) 3.682 2.691 ( -8.221 7.349 7.699) 13.449 2.942 ( -18.777 9.409 -2.737) 21.180 3.871 ( -3.224 -4.025 -1.347) 5.330 4.167 ( 0.033 0.884 2.423) 2.579 4.454 ( 6.371 -2.018 0.266) 6.689 5.006 ( -8.792 -5.950 2.688) 10.951 5.531 ( -11.466 8.972 1.363) 14.622 6.198 ( 13.303 17.309 3.122) 22.052 7.129 ( 3.791 -15.296 -7.068) 17.271 ======================= Grid point 523 (109/192) ======================= q-point: (-0.33 0.13 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.285 ( -3.699 1.953 3.515) 5.463 1.436 ( -7.141 -7.619 -6.310) 12.201 1.971 ( -4.763 1.988 1.784) 5.461 2.680 ( -4.855 10.216 11.990) 16.483 2.712 ( -16.457 7.377 -4.989) 18.712 3.676 ( -13.563 -6.142 4.183) 15.466 4.145 ( -2.239 -1.437 0.015) 2.660 4.523 ( 4.761 -3.661 1.847) 6.284 4.865 ( -0.929 -4.132 -2.111) 4.732 5.355 ( -13.943 1.575 -0.198) 14.033 6.667 ( 20.463 12.826 7.960) 25.428 7.016 ( -1.541 -8.849 -13.243) 16.001 ======================= Grid point 531 (110/192) ======================= q-point: ( 0.20 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.362 ( 2.288 0.890 0.748) 2.567 1.497 ( 0.713 7.778 -4.411) 8.970 2.059 ( 3.136 1.412 -0.901) 3.556 2.861 ( 11.763 2.107 5.233) 13.045 3.102 ( 13.076 12.011 1.913) 17.858 3.802 ( 1.147 6.103 0.296) 6.217 4.157 ( -1.943 1.508 -2.002) 3.171 4.407 ( -4.487 -2.385 1.121) 5.204 4.896 ( 0.693 9.131 2.003) 9.374 5.577 ( 3.307 11.931 0.578) 12.395 6.407 ( -12.721 -6.564 5.579) 15.363 6.987 ( 6.116 -10.054 -9.162) 14.914 ======================= Grid point 532 (111/192) ======================= q-point: ( 0.27 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.381 ( -1.350 2.498 -3.006) 4.135 1.605 ( 4.544 3.207 -0.771) 5.615 2.107 ( 1.982 -0.551 -0.323) 2.082 3.113 ( 12.551 4.596 2.046) 13.522 3.354 ( 2.860 8.938 0.769) 9.416 3.867 ( 1.970 3.998 -2.219) 4.979 4.076 ( -5.949 -3.727 -2.866) 7.583 4.353 ( -2.326 3.894 -0.340) 4.549 5.068 ( 6.397 10.724 4.488) 13.269 5.702 ( -2.719 12.410 1.445) 12.786 6.124 ( -16.677 2.891 2.818) 17.159 7.011 ( 10.848 -15.784 -4.101) 19.586 ======================= Grid point 533 (112/192) ======================= q-point: ( 0.33 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.376 ( -2.609 3.471 -4.090) 5.965 1.698 ( 4.217 -0.255 0.052) 4.225 2.120 ( 0.659 -1.281 1.304) 1.943 3.306 ( -2.053 5.128 -6.730) 8.706 3.438 ( 7.757 2.073 4.580) 9.243 3.913 ( -5.061 -6.748 -1.989) 8.666 3.960 ( -2.183 10.918 -5.012) 12.210 4.384 ( -0.919 6.798 -0.050) 6.860 5.267 ( 5.243 5.795 3.118) 8.414 5.749 ( -8.287 17.982 4.111) 20.221 5.932 ( -8.270 3.046 1.223) 8.897 7.025 ( 8.512 -15.743 -0.879) 17.918 ======================= Grid point 534 (113/192) ======================= q-point: ( 0.40 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.365 ( -2.862 3.962 -3.836) 6.214 1.739 ( 2.268 -2.933 -0.750) 3.783 2.109 ( -0.392 -0.880 2.328) 2.519 3.212 ( -10.098 3.753 -5.284) 11.999 3.611 ( 4.332 0.470 1.566) 4.630 3.797 ( 0.438 -1.715 -5.163) 5.457 3.981 ( -6.678 8.257 -2.149) 10.835 4.435 ( -1.430 6.039 -0.258) 6.211 5.351 ( 0.047 3.275 1.695) 3.687 5.812 ( -7.015 21.079 5.905) 22.986 5.874 ( -1.873 0.754 0.397) 2.058 6.991 ( 5.816 -15.217 0.261) 16.292 ======================= Grid point 536 (114/192) ======================= q-point: (-0.53 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.360 ( -2.325 4.106 -2.824) 5.499 1.716 ( -0.565 -4.542 -2.243) 5.097 2.094 ( -0.705 -0.153 1.777) 1.918 3.070 ( -11.401 5.636 -0.704) 12.737 3.527 ( -10.997 2.117 -4.514) 12.074 3.922 ( -3.202 6.156 -5.311) 8.739 3.935 ( 8.887 -2.928 3.715) 10.067 4.440 ( -3.357 3.434 -1.107) 4.929 5.320 ( -5.595 -1.949 2.535) 6.444 5.847 ( -4.140 2.803 1.213) 5.145 5.945 ( -0.656 20.682 4.126) 21.100 6.935 ( 5.732 -15.512 -1.143) 16.577 ======================= Grid point 537 (115/192) ======================= q-point: (-0.47 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.364 ( -1.712 3.549 -1.248) 4.134 1.632 ( -3.732 -4.744 -3.754) 7.108 2.080 ( -1.266 0.626 0.104) 1.417 2.941 ( -11.064 7.955 4.178) 14.253 3.331 ( -15.452 5.113 -2.305) 16.438 3.876 ( -1.972 -1.072 -2.696) 3.508 4.103 ( 7.816 -0.293 1.404) 7.947 4.403 ( -1.761 -0.430 -1.855) 2.594 5.126 ( -11.192 -5.138 3.991) 12.946 5.763 ( -8.147 0.888 0.934) 8.248 6.192 ( 6.637 15.433 4.222) 17.322 6.898 ( 6.219 -10.831 -5.147) 13.509 ======================= Grid point 548 (116/192) ======================= q-point: ( 0.27 0.27 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.425 ( 1.899 1.910 -4.427) 5.182 1.649 ( 0.054 1.241 -3.257) 3.486 2.100 ( 0.734 -0.099 1.466) 1.642 3.210 ( 12.102 5.051 1.563) 13.206 3.493 ( -2.502 5.222 -4.766) 7.499 3.900 ( -3.925 -6.204 3.026) 7.940 4.034 ( 6.223 5.839 -6.251) 10.578 4.450 ( 0.115 4.401 -2.250) 4.944 5.265 ( 2.338 8.015 3.232) 8.953 5.836 ( 0.051 1.743 -0.381) 1.785 6.223 ( -2.884 4.785 5.135) 7.588 6.754 ( 1.313 -8.361 -1.252) 8.556 ======================= Grid point 549 (117/192) ======================= q-point: ( 0.33 0.27 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.460 ( -1.921 4.952 -5.735) 7.817 1.657 ( 2.379 -3.586 -3.671) 5.656 2.105 ( 0.143 -0.277 2.420) 2.440 3.401 ( -3.444 4.491 -3.857) 6.849 3.485 ( 6.141 3.021 -0.290) 6.850 3.747 ( -2.493 -9.005 -1.816) 9.518 4.214 ( -1.344 12.821 -4.863) 13.778 4.480 ( 0.151 1.901 -2.484) 3.132 5.348 ( 1.481 2.121 1.760) 3.129 5.834 ( 0.260 -1.360 -1.100) 1.768 6.214 ( -9.204 16.798 5.654) 19.971 6.732 ( 6.752 -13.146 2.065) 14.922 ======================= Grid point 550 (118/192) ======================= q-point: (-0.60 0.27 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.456 ( -3.751 4.318 -5.318) 7.810 1.660 ( 2.199 -3.960 -4.274) 6.228 2.102 ( -0.254 -0.011 2.506) 2.519 3.312 ( -9.518 6.147 -1.910) 11.490 3.579 ( -0.473 -4.657 -3.349) 5.756 3.732 ( 9.881 -1.637 -0.751) 10.044 4.187 ( -12.616 8.663 -4.355) 15.912 4.499 ( -0.322 0.156 -2.671) 2.695 5.361 ( -1.199 -1.010 1.575) 2.222 5.835 ( 1.268 -1.005 -1.130) 1.973 6.244 ( -7.143 15.900 5.718) 18.345 6.702 ( 5.185 -11.966 2.013) 13.196 ======================= Grid point 564 (119/192) ======================= q-point: ( 0.33 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 309 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.566 ( -2.370 -4.739 -5.613) 7.719 1.566 ( 2.370 4.739 -5.613) 7.719 2.103 ( -0.000 -0.000 2.731) 2.731 3.470 ( -0.000 0.000 -1.286) 1.286 3.573 ( -2.788 -5.576 -2.856) 6.857 3.573 ( 2.788 5.576 -2.856) 6.857 4.427 ( -3.412 -6.824 -4.135) 8.678 4.427 ( 3.412 6.824 -4.135) 8.678 5.363 ( -0.000 -0.000 1.304) 1.304 5.816 ( 0.000 -0.000 -1.360) 1.360 6.494 ( -5.108 -10.217 4.504) 12.278 6.494 ( 5.108 10.217 4.504) 12.278 ======================= Grid point 723 (120/192) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.967 ( 0.000 0.000 14.361) 14.361 0.967 ( 0.000 -0.000 14.361) 14.361 1.503 ( 0.000 0.000 -10.124) 10.124 1.503 ( 0.000 -0.000 -10.124) 10.124 2.346 ( 0.000 0.000 30.180) 30.180 3.282 ( 0.000 -0.000 -12.183) 12.183 4.019 ( 0.000 0.000 0.508) 0.508 4.019 ( 0.000 -0.000 0.508) 0.508 4.757 ( 0.000 0.000 2.041) 2.041 4.757 ( 0.000 -0.000 2.041) 2.041 5.109 ( 0.000 0.000 -3.677) 3.677 8.805 ( 0.000 0.000 2.857) 2.857 ======================= Grid point 724 (121/192) ======================= q-point: ( 0.07 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.003 ( 5.202 3.003 12.718) 14.065 1.185 ( 7.647 4.415 13.316) 15.977 1.495 ( 6.687 3.861 -9.902) 12.557 1.662 ( 9.542 5.509 -10.187) 15.006 2.416 ( 7.025 4.056 27.634) 28.800 3.181 ( -5.435 -3.138 -8.143) 10.281 3.987 ( -1.476 -0.852 1.694) 2.403 4.183 ( 10.067 5.812 -1.176) 11.684 4.779 ( 1.468 0.848 1.403) 2.201 5.050 ( 0.407 0.235 -4.724) 4.748 5.152 ( 24.186 13.964 -4.634) 28.309 8.625 ( -14.577 -8.416 3.776) 17.251 ======================= Grid point 725 (122/192) ======================= q-point: ( 0.13 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.132 ( 5.072 2.928 9.074) 10.799 1.193 ( -2.576 -1.487 5.594) 6.336 1.757 ( 10.575 6.106 -1.041) 12.256 1.935 ( 13.457 7.770 -8.870) 17.892 2.703 ( 16.996 9.812 19.659) 27.778 3.114 ( 0.492 0.284 -4.839) 4.872 3.955 ( -1.151 -0.665 2.900) 3.190 4.422 ( 10.029 5.790 0.046) 11.581 4.818 ( 1.691 0.976 0.537) 2.026 4.940 ( -6.493 -3.749 -3.977) 8.487 5.816 ( 26.544 15.325 -10.313) 32.339 8.200 ( -20.686 -11.943 3.346) 24.120 ======================= Grid point 726 (123/192) ======================= q-point: ( 0.20 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.179 ( 2.486 1.435 2.987) 4.142 1.227 ( 3.248 1.875 6.334) 7.361 1.931 ( 5.373 3.102 0.612) 6.234 2.247 ( 13.036 7.527 -7.995) 17.045 3.012 ( 6.541 3.777 1.899) 7.788 3.302 ( 16.596 9.582 7.522) 20.587 3.939 ( -0.108 -0.062 4.328) 4.330 4.610 ( 4.305 2.485 0.647) 5.013 4.800 ( -3.196 -1.845 -2.086) 4.239 4.847 ( 0.534 0.308 0.008) 0.616 6.259 ( 10.225 5.903 -5.506) 13.028 7.758 ( -15.373 -8.875 -1.403) 17.806 ======================= Grid point 727 (124/192) ======================= q-point: ( 0.27 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.288 ( 2.115 1.221 5.133) 5.684 1.315 ( 8.707 5.027 1.583) 10.178 2.039 ( 4.406 2.544 -0.964) 5.178 2.521 ( 10.583 6.110 -8.264) 14.752 3.124 ( 4.476 2.584 -3.359) 6.164 3.657 ( 10.587 6.112 5.702) 13.489 3.953 ( 1.255 0.725 5.819) 5.997 4.586 ( -1.497 -0.864 4.418) 4.744 4.833 ( -1.882 -1.086 0.413) 2.212 4.864 ( 5.096 2.942 0.490) 5.905 6.264 ( -7.955 -4.593 1.108) 9.252 7.561 ( -2.245 -1.296 -7.190) 7.643 ======================= Grid point 728 (125/192) ======================= q-point: ( 0.33 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.329 ( 1.513 0.873 4.676) 4.991 1.540 ( 9.947 5.743 2.849) 11.834 2.142 ( 4.418 2.551 -2.308) 5.600 2.736 ( 8.063 4.655 -8.594) 12.670 3.219 ( 2.968 1.714 -8.306) 8.985 3.736 ( -1.843 -1.064 1.168) 2.428 3.996 ( 2.466 1.424 6.705) 7.285 4.606 ( 0.141 0.081 10.487) 10.488 4.757 ( -4.570 -2.639 1.931) 5.619 4.989 ( 7.351 4.244 2.518) 8.853 6.048 ( -8.003 -4.620 1.421) 9.349 7.562 ( 0.571 0.330 -7.235) 7.265 ======================= Grid point 729 (126/192) ======================= q-point: ( 0.40 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.359 ( 1.123 0.649 4.357) 4.546 1.749 ( 7.964 4.598 5.654) 10.796 2.229 ( 2.692 1.554 -0.953) 3.251 2.888 ( 4.857 2.804 -7.798) 9.605 3.197 ( -5.663 -3.270 -15.644) 16.956 3.723 ( 2.799 1.616 3.821) 5.004 4.063 ( 3.218 1.858 6.308) 7.321 4.498 ( -8.038 -4.641 7.286) 11.800 4.635 ( -5.517 -3.185 4.029) 7.538 5.234 ( 12.307 7.106 5.852) 15.369 5.939 ( -1.938 -1.119 0.297) 2.257 7.551 ( -1.654 -0.955 -5.119) 5.463 ======================= Grid point 730 (127/192) ======================= q-point: ( 0.47 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.380 ( 0.670 0.387 4.023) 4.097 1.904 ( 5.329 3.077 7.556) 9.745 2.250 ( -1.042 -0.602 2.649) 2.910 2.945 ( -0.146 -0.084 -5.509) 5.512 3.003 ( -9.692 -5.596 -14.139) 18.032 3.839 ( 5.425 3.132 0.709) 6.304 4.130 ( 2.046 1.181 4.992) 5.522 4.342 ( -3.284 -1.896 4.143) 5.617 4.538 ( -1.954 -1.128 5.237) 5.703 5.479 ( 7.628 4.404 4.546) 9.912 5.920 ( -0.260 -0.150 0.082) 0.312 7.497 ( -2.530 -1.461 -2.810) 4.053 ======================= Grid point 731 (128/192) ======================= q-point: (-0.47 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.389 ( 0.111 0.064 3.752) 3.755 1.979 ( 0.458 0.265 6.348) 6.370 2.190 ( -3.627 -2.094 4.532) 6.171 2.798 ( -7.338 -4.237 -6.350) 10.589 2.877 ( -5.597 -3.231 -2.456) 6.913 3.907 ( 0.551 0.318 -2.300) 2.386 4.149 ( -0.000 -0.000 3.917) 3.917 4.414 ( 9.222 5.324 0.803) 10.679 4.562 ( 3.480 2.009 4.233) 5.836 5.541 ( -2.626 -1.516 1.987) 3.625 5.921 ( 0.393 0.227 0.075) 0.460 7.452 ( -1.290 -0.745 -1.047) 1.821 ======================= Grid point 732 (129/192) ======================= q-point: (-0.40 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.385 ( -0.390 -0.225 3.585) 3.613 1.896 ( -7.595 -4.385 0.587) 8.789 2.106 ( -3.362 -1.941 3.522) 5.242 2.691 ( -1.920 -1.109 5.994) 6.391 2.706 ( -8.707 -5.027 0.137) 10.055 3.904 ( -0.328 -0.189 -4.031) 4.048 4.149 ( 0.096 0.055 2.012) 2.015 4.661 ( 4.430 2.558 3.009) 5.934 4.695 ( 13.262 7.657 -1.488) 15.386 5.379 ( -10.392 -6.000 -0.018) 12.000 5.947 ( 2.513 1.451 -0.101) 2.904 7.427 ( -1.332 -0.769 -0.372) 1.582 ======================= Grid point 733 (130/192) ======================= q-point: (-0.33 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.373 ( -0.670 -0.387 3.407) 3.493 1.662 ( -11.662 -6.733 -4.200) 14.106 2.044 ( -1.895 -1.094 3.198) 3.875 2.492 ( -9.692 -5.596 1.638) 11.311 2.683 ( 0.571 0.330 12.842) 12.859 3.881 ( -2.511 -1.450 -3.064) 4.218 4.149 ( -0.260 -0.150 -0.337) 0.451 4.748 ( 2.943 1.699 2.383) 4.151 4.921 ( 3.635 2.099 -0.566) 4.235 5.125 ( -9.658 -5.576 -5.009) 12.225 6.096 ( 11.756 6.787 -0.492) 13.583 7.369 ( -3.975 -2.295 0.158) 4.592 ======================= Grid point 734 (131/192) ======================= q-point: (-0.27 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.356 ( -0.706 -0.408 3.125) 3.230 1.400 ( -10.240 -5.912 -4.046) 12.497 2.017 ( -0.658 -0.380 2.731) 2.835 2.257 ( -10.935 -6.313 2.199) 12.817 2.701 ( 0.941 0.543 12.415) 12.462 3.732 ( -11.445 -6.607 1.856) 13.345 4.133 ( -1.113 -0.643 -2.020) 2.394 4.794 ( 1.036 0.598 2.069) 2.390 4.859 ( -4.116 -2.376 0.067) 4.753 4.976 ( -6.238 -3.602 -8.845) 11.408 6.447 ( 14.118 8.151 -7.411) 17.908 7.277 ( -1.154 -0.666 5.065) 5.237 ======================= Grid point 735 (132/192) ======================= q-point: (-0.20 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.219 ( -5.212 -3.009 -0.185) 6.021 1.341 ( -0.662 -0.382 3.199) 3.289 1.977 ( -13.458 -7.770 1.737) 15.636 1.998 ( -1.496 -0.864 1.600) 2.355 2.717 ( -0.191 -0.110 9.664) 9.667 3.372 ( -17.776 -10.263 5.936) 21.367 4.101 ( -1.453 -0.839 -2.544) 3.048 4.725 ( -10.502 -6.064 -1.305) 12.197 4.800 ( -0.415 -0.240 2.001) 2.058 4.890 ( 1.722 0.994 -7.261) 7.528 6.447 ( -14.992 -8.656 -16.485) 23.905 7.532 ( 22.649 13.076 10.833) 28.307 ======================= Grid point 736 (133/192) ======================= q-point: (-0.13 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.144 ( -2.312 -1.335 5.408) 6.031 1.318 ( -2.006 -1.158 6.558) 6.955 1.648 ( -13.947 -8.052 -2.191) 16.253 1.912 ( -6.972 -4.025 -3.342) 8.717 2.609 ( -10.263 -5.925 17.188) 20.877 3.089 ( -3.052 -1.762 0.977) 3.657 4.070 ( -1.208 -0.697 -1.980) 2.422 4.442 ( -13.035 -7.526 -1.058) 15.089 4.781 ( -1.009 -0.583 2.133) 2.430 4.973 ( 4.360 2.517 -5.305) 7.314 5.901 ( -30.059 -17.355 -14.862) 37.757 8.119 ( 25.341 14.631 7.644) 30.243 ======================= Grid point 737 (134/192) ======================= q-point: (-0.07 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.051 ( -6.365 -3.675 11.470) 13.622 1.164 ( -11.167 -6.447 14.671) 19.533 1.459 ( -1.304 -0.753 -10.452) 10.560 1.678 ( -10.855 -6.267 -9.941) 15.997 2.402 ( -5.392 -3.113 27.731) 28.421 3.164 ( 6.864 3.963 -6.717) 10.389 4.045 ( -1.047 -0.605 -0.791) 1.445 4.158 ( -10.772 -6.219 -0.597) 12.452 4.760 ( -0.647 -0.374 2.240) 2.361 5.053 ( -0.409 -0.236 -4.823) 4.846 5.178 ( -26.422 -15.255 -5.811) 31.058 8.614 ( 16.024 9.251 4.407) 19.020 ======================= Grid point 739 (135/192) ======================= q-point: ( 0.07 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.106 ( 0.524 3.484 7.706) 8.473 1.261 ( -2.133 4.042 8.723) 9.848 1.634 ( 11.783 10.246 -3.828) 16.077 1.858 ( 6.071 11.304 -7.538) 14.881 2.571 ( 9.614 11.387 21.860) 26.457 3.099 ( 0.253 -2.444 -3.472) 4.253 4.014 ( -3.679 2.350 0.171) 4.369 4.355 ( 6.161 10.810 -0.330) 12.447 4.802 ( 2.688 1.899 1.330) 3.550 4.989 ( -3.704 -4.534 -4.579) 7.433 5.674 ( 15.101 31.850 -11.794) 37.170 8.297 ( -10.751 -23.332 5.286) 26.228 ======================= Grid point 740 (136/192) ======================= q-point: ( 0.13 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.126 ( 1.299 -0.357 3.394) 3.652 1.274 ( -1.084 5.673 6.328) 8.568 1.870 ( 5.670 4.726 0.769) 7.422 2.135 ( 11.827 12.078 -7.178) 18.366 2.882 ( 12.100 4.935 10.247) 16.606 3.188 ( 8.071 9.996 3.436) 13.299 3.981 ( -2.878 2.699 1.396) 4.186 4.540 ( 5.235 4.720 1.016) 7.122 4.844 ( -4.518 -3.121 -2.661) 6.102 4.897 ( 0.659 5.586 -1.199) 5.751 6.188 ( 11.578 19.740 -10.106) 25.017 7.844 ( -12.710 -22.796 2.889) 26.259 ======================= Grid point 741 (137/192) ======================= q-point: ( 0.20 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.196 ( 5.734 2.351 1.413) 6.356 1.323 ( 0.693 5.049 4.697) 6.931 1.978 ( 4.340 1.562 -0.384) 4.629 2.445 ( 9.337 11.726 -7.260) 16.655 3.059 ( 6.884 2.195 1.878) 7.466 3.522 ( 13.263 11.020 7.646) 18.863 3.969 ( -1.602 2.454 2.275) 3.710 4.588 ( -0.881 -3.080 1.793) 3.671 4.754 ( -0.042 -1.364 -0.710) 1.539 5.006 ( -0.847 13.149 -0.149) 13.177 6.385 ( -5.349 6.101 -2.097) 8.381 7.502 ( -1.493 -16.238 -4.061) 16.804 ======================= Grid point 742 (138/192) ======================= q-point: ( 0.27 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.303 ( 2.621 1.301 3.092) 4.257 1.445 ( 7.628 6.142 2.092) 10.015 2.069 ( 5.003 0.636 -2.174) 5.492 2.689 ( 6.545 9.971 -7.848) 14.278 3.200 ( 4.706 5.808 -1.197) 7.570 3.732 ( 1.846 0.907 1.035) 2.303 3.983 ( 1.246 2.473 4.508) 5.290 4.529 ( -0.532 -5.350 5.502) 7.693 4.813 ( 5.654 4.513 3.276) 7.942 5.091 ( -6.556 14.747 1.093) 16.176 6.191 ( -13.935 -2.859 1.913) 14.354 7.451 ( 7.147 -9.374 -7.542) 13.994 ======================= Grid point 743 (139/192) ======================= q-point: ( 0.33 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.338 ( 1.282 0.016 3.621) 3.841 1.652 ( 8.713 4.762 3.187) 10.429 2.159 ( 4.983 -0.517 -2.414) 5.561 2.871 ( 3.781 8.092 -7.983) 11.980 3.305 ( -2.363 7.570 -9.039) 12.024 3.677 ( -0.815 -4.560 1.336) 4.821 4.055 ( 2.295 4.348 6.259) 7.959 4.426 ( -2.300 -10.249 4.820) 11.557 4.988 ( -10.570 18.564 6.870) 22.440 5.104 ( 6.140 6.225 3.640) 9.471 5.981 ( -5.843 -2.442 0.706) 6.372 7.478 ( 5.078 -8.188 -6.081) 11.393 ======================= Grid point 744 (140/192) ======================= q-point: ( 0.40 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.355 ( 1.364 -1.015 3.584) 3.967 1.822 ( 6.830 2.041 5.173) 8.808 2.215 ( 2.677 -2.312 -0.132) 3.540 2.956 ( -1.349 3.049 -7.354) 8.075 3.232 ( -12.281 7.442 -13.022) 19.385 3.722 ( 7.942 -1.327 3.362) 8.726 4.133 ( 1.816 3.141 5.713) 6.768 4.281 ( -2.355 -7.868 3.015) 8.749 4.860 ( -17.848 17.382 5.333) 25.478 5.373 ( 10.875 7.002 5.755) 14.157 5.920 ( -0.566 -0.974 -0.042) 1.128 7.456 ( 2.036 -8.056 -3.761) 9.121 ======================= Grid point 745 (141/192) ======================= q-point: ( 0.47 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.365 ( 1.343 -1.676 3.530) 4.132 1.921 ( 4.184 -2.143 5.423) 7.177 2.200 ( -0.913 -3.343 2.519) 4.285 2.883 ( -6.706 -0.776 -6.172) 9.147 3.099 ( -13.249 9.559 -6.248) 17.492 3.840 ( 5.757 -2.084 -0.716) 6.165 4.169 ( 3.522 -2.100 4.668) 6.213 4.240 ( 1.008 0.876 1.008) 1.674 4.803 ( -10.050 21.082 4.562) 23.796 5.546 ( 2.406 2.399 3.279) 4.722 5.912 ( 0.346 -0.745 0.022) 0.822 7.406 ( 1.667 -7.469 -1.632) 7.825 ======================= Grid point 747 (142/192) ======================= q-point: (-0.47 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.368 ( 1.015 -1.762 3.485) 4.035 1.902 ( -1.089 -7.775 2.569) 8.261 2.134 ( -2.757 -2.612 2.500) 4.546 2.772 ( -6.227 2.303 0.917) 6.702 2.942 ( -14.931 8.225 -0.529) 17.055 3.871 ( 1.934 -2.945 -3.569) 5.015 4.196 ( -2.132 3.369 3.251) 5.144 4.347 ( 12.648 -3.894 -0.248) 13.237 4.923 ( -3.577 24.356 2.342) 24.728 5.491 ( -7.704 -2.794 0.997) 8.255 5.920 ( 1.474 -0.199 -0.092) 1.491 7.370 ( 2.596 -7.506 -0.465) 7.956 ======================= Grid point 748 (143/192) ======================= q-point: (-0.40 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.365 ( 0.406 -1.304 3.345) 3.613 1.738 ( -6.685 -10.113 -1.829) 12.260 2.061 ( -2.829 -2.072 1.663) 3.881 2.686 ( -8.939 2.179 1.414) 9.309 2.791 ( -10.670 10.157 10.024) 17.818 3.871 ( 1.110 -2.724 -4.584) 5.446 4.181 ( -2.609 2.093 0.824) 3.444 4.527 ( 12.306 -5.519 0.084) 13.487 5.082 ( -5.051 13.694 1.893) 14.718 5.287 ( -11.532 1.982 -2.831) 12.039 5.998 ( 7.031 4.851 0.003) 8.542 7.326 ( 1.510 -9.568 -0.274) 9.690 ======================= Grid point 749 (144/192) ======================= q-point: (-0.33 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.351 ( -0.872 -1.586 2.545) 3.123 1.504 ( -8.450 -7.887 -3.145) 11.979 2.002 ( -1.479 -2.187 1.655) 3.116 2.507 ( -14.543 4.949 -0.272) 15.364 2.762 ( -4.560 7.512 14.806) 17.218 3.820 ( -4.646 -4.272 -1.238) 6.432 4.148 ( -1.940 -0.614 -1.678) 2.638 4.643 ( 7.645 -6.079 0.612) 9.786 4.943 ( -8.129 -4.942 -0.193) 9.515 5.197 ( -11.879 10.328 -4.485) 16.367 6.305 ( 15.232 14.899 -2.640) 21.470 7.225 ( 0.021 -12.052 1.226) 12.114 ======================= Grid point 750 (145/192) ======================= q-point: (-0.27 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.250 ( -5.063 -6.136 -1.578) 8.110 1.374 ( -2.493 -0.181 2.853) 3.793 1.956 ( -1.430 -2.981 1.817) 3.773 2.289 ( -16.866 5.888 -0.503) 17.871 2.766 ( -2.776 5.813 11.792) 13.437 3.582 ( -15.670 -7.519 4.430) 17.936 4.107 ( -1.223 -2.175 -2.828) 3.772 4.667 ( 2.225 -6.566 0.945) 6.996 4.838 ( 0.323 -2.118 -3.694) 4.270 5.041 ( -13.730 5.141 -2.926) 14.950 6.591 ( -4.123 4.256 -14.043) 15.242 7.242 ( 17.962 -0.564 9.789) 20.465 ======================= Grid point 751 (146/192) ======================= q-point: (-0.20 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.147 ( -1.291 -3.063 1.918) 3.838 1.332 ( -2.105 -1.526 4.983) 5.620 1.852 ( -9.353 -1.724 1.321) 9.602 2.061 ( -13.874 3.548 -2.965) 14.624 2.755 ( -6.430 4.041 10.840) 13.235 3.213 ( -15.249 -4.776 5.331) 16.845 4.062 ( -0.803 -3.331 -1.911) 3.923 4.568 ( -7.188 -5.314 0.365) 8.946 4.858 ( -3.287 1.792 0.084) 3.744 4.907 ( 0.539 0.520 -5.026) 5.082 6.270 ( -24.975 -7.782 -14.854) 30.083 7.751 ( 29.241 8.361 7.912) 31.425 ======================= Grid point 756 (147/192) ======================= q-point: ( 0.13 0.13 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.170 ( 1.247 5.018 -0.247) 5.176 1.359 ( 0.010 2.697 4.304) 5.079 1.937 ( 2.322 2.354 0.478) 3.341 2.394 ( 11.625 12.706 -4.985) 17.928 2.918 ( 10.326 0.935 9.460) 14.035 3.476 ( 6.863 15.836 6.365) 18.396 4.043 ( -2.864 3.111 -2.092) 4.717 4.585 ( -1.731 0.071 1.680) 2.413 4.787 ( -3.695 -0.979 -2.974) 4.843 5.092 ( 6.126 12.116 -1.044) 13.617 6.551 ( 0.643 15.800 -9.659) 18.530 7.329 ( -5.903 -27.518 3.890) 28.412 ======================= Grid point 757 (148/192) ======================= q-point: ( 0.20 0.13 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.281 ( 3.315 5.715 -0.725) 6.647 1.396 ( 2.926 2.044 2.875) 4.583 2.005 ( 3.366 1.409 -1.319) 3.880 2.674 ( 7.751 10.251 -6.116) 14.233 3.136 ( 10.256 5.793 8.374) 14.453 3.703 ( 4.489 6.144 2.776) 8.100 4.025 ( -2.493 3.551 -2.081) 4.812 4.520 ( -3.107 -4.111 2.399) 5.684 4.784 ( 2.012 5.056 1.397) 5.618 5.301 ( 1.504 15.266 -0.003) 15.340 6.492 ( -19.235 4.390 1.188) 19.766 7.138 ( 11.731 -19.287 -6.051) 23.372 ======================= Grid point 758 (149/192) ======================= q-point: ( 0.27 0.13 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.332 ( -0.288 1.394 1.520) 2.083 1.540 ( 8.721 3.172 0.275) 9.284 2.079 ( 3.858 0.713 -2.017) 4.412 2.886 ( 5.568 9.316 -6.766) 12.789 3.360 ( 6.499 9.143 6.307) 12.869 3.701 ( -5.275 -2.488 -6.788) 8.950 4.063 ( 1.295 5.078 4.006) 6.596 4.403 ( -3.900 -6.568 1.859) 7.861 4.965 ( 9.532 9.390 5.447) 14.447 5.425 ( -6.945 17.630 2.087) 19.063 6.152 ( -17.767 -0.771 2.107) 17.909 7.209 ( 12.853 -14.131 -6.617) 20.216 ======================= Grid point 759 (150/192) ======================= q-point: ( 0.33 0.13 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.332 ( -0.009 -0.367 1.801) 1.838 1.707 ( 7.892 0.398 0.743) 7.937 2.144 ( 3.196 -0.571 -1.087) 3.423 3.030 ( 0.083 7.583 -7.360) 10.568 3.521 ( -4.258 13.007 -3.634) 14.161 3.580 ( 0.836 -4.222 -1.388) 4.522 4.107 ( 0.412 -2.640 6.058) 6.621 4.296 ( -2.355 -0.193 0.316) 2.384 5.224 ( 6.989 5.857 4.103) 9.999 5.417 ( -13.553 23.133 6.352) 27.553 5.942 ( -5.080 -1.515 0.093) 5.302 7.261 ( 8.464 -12.833 -4.364) 15.980 ======================= Grid point 760 (151/192) ======================= q-point: ( 0.40 0.13 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.329 ( 0.595 -1.149 2.000) 2.382 1.808 ( 5.400 -3.552 1.044) 6.547 2.170 ( 1.036 -1.621 0.908) 2.127 3.020 ( -6.778 3.973 -6.077) 9.932 3.455 ( -13.310 13.179 -7.658) 20.236 3.688 ( 8.785 -1.833 2.094) 9.215 4.052 ( 1.562 -6.927 3.143) 7.766 4.314 ( -1.234 6.128 0.926) 6.320 5.224 ( -11.535 15.349 3.310) 19.483 5.551 ( 1.398 13.145 5.708) 14.399 5.895 ( 0.021 -1.611 -0.377) 1.655 7.250 ( 5.005 -12.018 -2.001) 13.172 ======================= Grid point 761 (152/192) ======================= q-point: (-0.53 0.13 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.331 ( 1.013 -1.103 2.290) 2.736 1.815 ( 1.665 -7.641 0.137) 7.822 2.149 ( -1.379 -1.612 1.952) 2.883 2.932 ( -7.612 5.076 -1.843) 9.333 3.322 ( -15.902 11.475 -1.947) 19.706 3.794 ( 4.285 -1.601 -2.915) 5.424 4.077 ( 8.660 -4.627 2.523) 10.138 4.333 ( -3.221 5.107 -0.213) 6.042 5.244 ( -5.870 17.650 2.339) 18.747 5.621 ( -6.066 9.006 2.864) 11.230 5.890 ( 1.152 -1.391 -0.223) 1.820 7.208 ( 4.276 -12.182 -0.357) 12.916 ======================= Grid point 762 (153/192) ======================= q-point: (-0.47 0.13 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.342 ( 0.996 -0.236 2.459) 2.663 1.716 ( -2.848 -9.606 -1.517) 10.133 2.098 ( -2.851 -1.109 1.140) 3.265 2.859 ( -7.771 5.715 2.300) 9.917 3.162 ( -15.547 12.274 3.915) 20.191 3.813 ( 1.424 -2.472 -5.299) 6.018 4.213 ( 7.071 -2.067 4.223) 8.491 4.327 ( 1.044 1.404 -3.641) 4.040 5.262 ( -6.974 1.194 1.954) 7.341 5.589 ( -10.986 17.479 -0.387) 20.649 5.939 ( 5.197 4.606 0.216) 6.948 7.150 ( 4.076 -14.432 -0.147) 14.997 ======================= Grid point 763 (154/192) ======================= q-point: (-0.40 0.13 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.357 ( 0.027 0.988 2.337) 2.538 1.540 ( -6.109 -8.823 -2.646) 11.053 2.035 ( -3.254 -0.450 0.198) 3.291 2.759 ( -9.761 4.599 0.114) 10.791 3.042 ( -13.368 13.334 11.891) 22.314 3.810 ( 0.901 -3.099 -4.880) 5.851 4.195 ( -4.068 -1.244 -0.024) 4.254 4.445 ( 9.713 -2.806 -0.935) 10.153 5.053 ( -11.040 -6.233 1.650) 12.785 5.524 ( -13.047 9.110 -1.922) 16.029 6.226 ( 13.117 19.273 -0.444) 23.318 7.048 ( 2.446 -17.767 -0.739) 17.949 ======================= Grid point 764 (155/192) ======================= q-point: (-0.33 0.13 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.311 ( -7.152 -2.490 -1.697) 7.760 1.395 ( -1.252 -2.244 2.131) 3.338 1.981 ( -2.764 0.132 -0.033) 2.767 2.612 ( -12.913 4.577 -3.507) 14.141 2.959 ( -10.018 10.813 14.069) 20.377 3.733 ( -7.551 -3.685 1.315) 8.504 4.107 ( -2.386 -3.512 -3.542) 5.529 4.552 ( 5.707 -2.947 1.007) 6.501 4.842 ( -5.551 -4.491 -0.645) 7.169 5.336 ( -14.809 2.697 -1.558) 15.133 6.682 ( 7.984 20.339 -8.368) 23.397 6.909 ( 9.093 -17.411 4.856) 20.234 ======================= Grid point 772 (156/192) ======================= q-point: ( 0.20 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.380 ( -2.161 1.363 1.160) 2.806 1.437 ( 5.449 4.804 -2.019) 7.540 2.041 ( 2.443 2.207 -0.790) 3.386 2.847 ( 8.490 7.477 -3.184) 11.753 3.268 ( 13.230 6.367 11.544) 18.678 3.757 ( -2.287 0.506 -5.327) 5.819 4.131 ( -1.590 6.284 -0.219) 6.486 4.411 ( -4.674 -6.550 -0.364) 8.055 4.955 ( 3.430 11.328 3.234) 12.270 5.580 ( 4.467 12.014 -0.100) 12.818 6.514 ( -16.580 -5.955 5.086) 18.336 6.814 ( 10.489 -8.451 -7.973) 15.652 ======================= Grid point 773 (157/192) ======================= q-point: ( 0.27 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.355 ( -1.919 0.910 0.223) 2.136 1.574 ( 6.808 0.504 -2.383) 7.231 2.101 ( 2.268 1.380 -0.219) 2.664 3.062 ( 6.441 8.359 -4.589) 11.507 3.459 ( 3.936 -0.671 7.353) 8.367 3.746 ( -1.480 8.468 -8.497) 12.087 4.106 ( -4.705 -4.000 4.573) 7.684 4.323 ( -0.257 1.201 -2.479) 2.766 5.159 ( 6.761 9.505 4.231) 12.408 5.728 ( -0.085 10.633 1.229) 10.704 6.186 ( -19.464 5.041 3.386) 20.389 6.922 ( 13.704 -13.486 -4.766) 19.809 ======================= Grid point 774 (158/192) ======================= q-point: ( 0.33 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.335 ( -1.404 0.947 -0.325) 1.724 1.669 ( 5.899 -3.756 -2.593) 7.458 2.142 ( 1.362 0.275 0.909) 1.661 3.175 ( -3.791 7.046 -6.039) 10.024 3.506 ( 7.820 -2.407 1.475) 8.314 3.788 ( -9.221 9.278 -4.789) 13.930 3.985 ( -0.289 -3.907 2.367) 4.577 4.375 ( 0.830 4.987 -0.505) 5.081 5.327 ( 3.768 4.184 2.756) 6.269 5.809 ( -0.999 8.181 1.881) 8.453 5.976 ( -13.837 11.811 3.150) 18.463 6.996 ( 9.692 -12.986 -1.978) 16.325 ======================= Grid point 775 (159/192) ======================= q-point: ( 0.40 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.327 ( -0.697 1.329 -0.267) 1.525 1.698 ( 3.423 -6.752 -2.849) 8.088 2.151 ( -0.151 -0.458 1.781) 1.846 3.125 ( -7.697 6.543 -3.506) 10.694 3.623 ( -5.496 -2.304 0.036) 5.959 3.692 ( 5.452 4.520 -4.401) 8.338 3.982 ( -2.251 2.838 0.921) 3.737 4.421 ( -1.053 3.814 -0.789) 4.034 5.382 ( -0.237 2.370 1.378) 2.751 5.849 ( 1.360 -1.039 -0.275) 1.733 5.941 ( -10.329 21.025 4.295) 23.815 6.995 ( 5.435 -13.153 0.098) 14.232 ======================= Grid point 777 (160/192) ======================= q-point: (-0.53 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.338 ( 0.110 1.836 0.252) 1.857 1.655 ( -0.026 -7.370 -3.197) 8.034 2.130 ( -1.704 -0.456 1.641) 2.410 3.064 ( -7.910 7.616 0.101) 10.981 3.471 ( -8.669 1.542 -0.849) 8.846 3.830 ( -1.913 5.854 -4.049) 7.370 3.998 ( 8.387 -3.126 2.285) 9.238 4.406 ( -3.857 1.652 -2.011) 4.653 5.358 ( -4.315 -1.406 1.255) 4.708 5.846 ( -1.260 -0.996 -0.646) 1.731 6.020 ( -4.822 23.255 2.520) 23.883 6.929 ( 3.542 -15.253 0.586) 15.670 ======================= Grid point 778 (161/192) ======================= q-point: (-0.47 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.365 ( 0.695 1.735 0.969) 2.105 1.557 ( -3.926 -4.988 -3.352) 7.179 2.088 ( -2.782 0.101 0.542) 2.836 2.980 ( -9.895 5.888 0.233) 11.517 3.368 ( -8.836 7.101 5.924) 12.791 3.785 ( -3.018 -0.454 -6.113) 6.833 4.161 ( 9.111 -2.716 3.763) 10.225 4.340 ( -2.442 -0.532 -4.372) 5.036 5.194 ( -10.686 -4.056 2.554) 11.712 5.766 ( -7.887 0.612 -0.465) 7.924 6.253 ( 6.195 19.125 1.546) 20.163 6.827 ( 2.706 -14.643 -1.633) 14.981 ======================= Grid point 789 (162/192) ======================= q-point: ( 0.27 0.27 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.371 ( 0.021 0.672 -1.108) 1.296 1.572 ( 0.728 -0.329 -4.026) 4.105 2.129 ( 1.067 1.237 1.300) 2.087 3.208 ( 9.114 5.595 -1.480) 10.796 3.434 ( -2.101 0.552 -1.252) 2.507 3.914 ( -3.373 -4.577 -2.515) 6.217 3.976 ( 3.420 4.375 1.267) 5.696 4.401 ( 0.861 4.137 -2.339) 4.830 5.320 ( 2.158 6.014 2.169) 6.747 5.826 ( -0.134 0.589 -0.532) 0.805 6.318 ( -2.203 5.020 4.090) 6.840 6.727 ( 2.800 -4.355 -1.311) 5.341 ======================= Grid point 790 (163/192) ======================= q-point: ( 0.33 0.27 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.378 ( -1.605 3.430 -2.536) 4.558 1.574 ( 2.860 -5.405 -4.267) 7.457 2.148 ( 0.340 0.283 1.800) 1.854 3.318 ( -5.683 7.415 -3.873) 10.113 3.482 ( 9.973 -0.126 -0.314) 9.979 3.707 ( -5.512 -9.916 -1.818) 11.490 4.151 ( -1.309 12.730 -1.814) 12.925 4.437 ( 0.932 0.401 -1.650) 1.938 5.381 ( 1.041 1.141 1.411) 2.093 5.814 ( 0.275 -1.884 -0.916) 2.113 6.315 ( -8.799 15.927 4.262) 18.688 6.762 ( 7.202 -10.306 0.846) 12.602 ======================= Grid point 791 (164/192) ======================= q-point: (-0.60 0.27 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.380 ( -2.037 3.125 -2.388) 4.429 1.569 ( 2.775 -5.009 -4.363) 7.199 2.147 ( -0.599 -0.043 1.890) 1.983 3.277 ( -7.320 8.342 -1.517) 11.201 3.514 ( -3.239 -7.450 -2.824) 8.600 3.709 ( 12.473 -0.549 -1.398) 12.563 4.136 ( -11.440 7.933 -1.093) 13.964 4.448 ( 0.072 -0.970 -2.163) 2.372 5.388 ( -0.726 -0.777 1.063) 1.503 5.814 ( 1.584 -1.216 -0.925) 2.201 6.337 ( -7.226 15.313 3.401) 17.271 6.740 ( 3.171 -11.149 1.695) 11.714 ======================= Grid point 805 (165/192) ======================= q-point: ( 0.33 0.33 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 308 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.466 ( -2.285 -4.570 -4.116) 6.562 1.466 ( 2.285 4.570 -4.116) 6.562 2.151 ( -0.000 -0.000 1.965) 1.965 3.446 ( -0.000 0.000 -0.970) 0.970 3.515 ( -2.763 -5.526 -2.689) 6.738 3.515 ( 2.763 5.526 -2.689) 6.738 4.365 ( -3.521 -7.043 -2.148) 8.162 4.365 ( 3.521 7.043 -2.148) 8.162 5.387 ( -0.000 -0.000 1.029) 1.029 5.791 ( 0.000 -0.000 -1.066) 1.066 6.569 ( -4.396 -8.792 2.918) 10.254 6.569 ( 4.396 8.792 2.918) 10.254 ======================= Grid point 964 (166/192) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.168 ( 0.000 0.000 0.000) 0.000 1.168 ( 0.000 -0.000 0.000) 0.000 1.342 ( 0.000 0.000 -0.000) 0.000 1.342 ( 0.000 -0.000 -0.000) 0.000 2.738 ( 0.000 0.000 0.000) 0.000 3.067 ( 0.000 0.000 0.000) 0.000 4.024 ( 0.000 0.000 0.000) 0.000 4.024 ( 0.000 -0.000 0.000) 0.000 4.778 ( -0.000 0.000 0.000) 0.000 4.778 ( 0.000 -0.000 0.000) 0.000 5.071 ( 0.000 0.000 0.000) 0.000 8.835 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 966 (167/192) ======================= q-point: ( 0.07 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.241 ( 3.530 2.038 11.731) 12.419 1.263 ( 0.389 0.224 -9.664) 9.674 1.435 ( 9.556 5.517 -12.981) 17.037 1.465 ( 14.661 8.465 11.134) 20.262 2.779 ( 4.504 2.601 -0.849) 5.270 3.004 ( -4.048 -2.337 0.089) 4.675 4.021 ( -0.250 -0.144 1.632) 1.658 4.160 ( 10.215 5.898 -0.879) 11.828 4.788 ( 0.881 0.509 -0.521) 1.143 5.003 ( 0.988 0.571 0.099) 1.146 5.119 ( 19.838 11.454 0.718) 22.919 8.660 ( -14.520 -8.383 -0.291) 16.769 ======================= Grid point 968 (168/192) ======================= q-point: ( 0.13 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.223 ( -2.191 -1.265 -2.110) 3.295 1.294 ( 1.667 0.962 6.874) 7.139 1.745 ( 15.222 8.788 -9.738) 20.094 1.805 ( 11.331 6.542 5.509) 14.196 2.921 ( -0.204 -0.118 -11.758) 11.760 3.012 ( 13.550 7.823 8.056) 17.598 4.017 ( 0.102 0.059 3.243) 3.245 4.424 ( 11.674 6.740 0.489) 13.489 4.813 ( 1.141 0.659 -1.025) 1.670 4.908 ( -5.540 -3.199 0.971) 6.471 5.737 ( 27.137 15.668 2.167) 31.410 8.214 ( -22.748 -13.134 -2.026) 26.346 ======================= Grid point 970 (169/192) ======================= q-point: ( 0.20 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.214 ( 2.301 1.328 0.709) 2.750 1.330 ( 1.497 0.864 3.713) 4.095 1.968 ( 3.863 2.231 2.834) 5.285 2.082 ( 13.462 7.773 -8.133) 17.544 2.925 ( 1.123 0.648 -9.459) 9.547 3.413 ( 17.955 10.366 2.208) 20.850 4.030 ( 0.998 0.576 4.561) 4.704 4.663 ( 7.899 4.561 4.429) 10.140 4.797 ( -2.431 -1.403 1.816) 3.343 4.834 ( 0.435 0.251 -1.321) 1.413 6.241 ( 14.394 8.310 4.500) 17.219 7.693 ( -19.991 -11.542 -5.687) 23.774 ======================= Grid point 972 (170/192) ======================= q-point: ( 0.27 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.347 ( 8.910 5.144 1.862) 10.455 1.363 ( 1.346 0.777 2.215) 2.705 2.032 ( 2.357 1.361 0.051) 2.722 2.358 ( 10.596 6.118 -7.659) 14.435 2.960 ( 1.455 0.840 -12.468) 12.580 3.732 ( 8.138 4.698 1.947) 9.596 4.062 ( 1.719 0.993 5.007) 5.386 4.754 ( 4.633 2.675 11.087) 12.310 4.826 ( -1.204 -0.695 -1.097) 1.771 4.873 ( 5.018 2.897 0.473) 5.813 6.316 ( -7.415 -4.281 4.814) 9.823 7.414 ( -3.350 -1.934 -7.877) 8.775 ======================= Grid point 974 (171/192) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.391 ( 1.084 0.626 1.421) 1.894 1.594 ( 11.643 6.722 2.923) 13.758 2.095 ( 3.331 1.923 -2.416) 4.542 2.579 ( 8.698 5.022 -6.907) 12.189 2.969 ( -1.155 -0.667 -15.409) 15.467 3.804 ( 0.115 0.066 4.550) 4.552 4.104 ( 1.884 1.088 4.139) 4.676 4.775 ( -3.236 -1.869 -0.241) 3.745 4.822 ( -3.692 -2.132 9.843) 10.727 5.038 ( 12.026 6.943 2.973) 14.202 6.075 ( -9.530 -5.502 1.410) 11.094 7.431 ( 2.183 1.260 -5.673) 6.207 ======================= Grid point 976 (172/192) ======================= q-point: ( 0.40 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.412 ( 0.724 0.418 0.852) 1.193 1.846 ( 9.548 5.512 4.298) 11.833 2.184 ( 4.156 2.399 -3.550) 5.969 2.759 ( 6.696 3.866 -5.059) 9.240 2.897 ( -4.723 -2.727 -14.201) 15.212 3.814 ( 1.477 0.853 5.068) 5.348 4.147 ( 1.821 1.051 2.228) 3.063 4.625 ( -11.197 -6.465 5.442) 14.028 4.684 ( -4.348 -2.510 0.751) 5.076 5.336 ( 12.106 6.990 4.174) 14.589 5.944 ( -2.399 -1.385 0.205) 2.778 7.461 ( 0.263 0.152 -3.622) 3.635 ======================= Grid point 978 (173/192) ======================= q-point: ( 0.47 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.424 ( 0.259 0.150 0.290) 0.417 2.007 ( 3.896 2.250 2.665) 5.229 2.265 ( 2.205 1.273 -1.709) 3.066 2.793 ( -3.144 -1.815 -6.231) 7.211 2.872 ( 2.698 1.558 -1.893) 3.646 3.864 ( 2.014 1.163 1.911) 3.010 4.183 ( 1.050 0.606 0.474) 1.302 4.401 ( -6.264 -3.617 1.948) 7.491 4.598 ( -2.389 -1.379 0.661) 2.837 5.544 ( 5.066 2.925 1.773) 6.113 5.921 ( -0.260 -0.150 0.015) 0.301 7.455 ( -0.426 -0.246 -1.335) 1.423 ======================= Grid point 996 (174/192) ======================= q-point: ( 0.07 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 458 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.203 ( -1.525 -2.641 0.000) 3.049 1.328 ( 1.152 1.995 0.000) 2.304 1.654 ( 9.568 16.572 0.000) 19.136 1.719 ( 7.365 12.757 0.000) 14.731 2.913 ( 6.727 11.652 -0.000) 13.454 2.948 ( -1.223 -2.118 0.000) 2.446 4.016 ( -0.101 -0.175 0.000) 0.202 4.349 ( 6.597 11.426 0.000) 13.194 4.816 ( 1.289 2.232 0.000) 2.577 4.942 ( -3.007 -5.208 0.000) 6.013 5.562 ( 16.213 28.082 0.000) 32.426 8.349 ( -12.502 -21.654 0.000) 25.004 ======================= Grid point 998 (175/192) ======================= q-point: ( 0.13 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.165 ( 1.022 -2.262 0.397) 2.514 1.359 ( -0.249 3.216 2.008) 3.799 1.900 ( 4.614 3.451 -0.197) 5.765 2.011 ( 10.784 15.949 -2.272) 19.386 2.938 ( 0.040 2.339 -5.202) 5.704 3.243 ( 14.492 14.396 1.929) 20.518 4.018 ( 0.462 -0.037 2.290) 2.336 4.560 ( 6.777 5.198 0.983) 8.597 4.825 ( -3.831 -4.554 1.258) 6.082 4.882 ( 1.431 6.913 -0.624) 7.087 6.103 ( 16.072 19.218 2.008) 25.133 7.852 ( -17.560 -22.197 -2.315) 28.398 ======================= Grid point 1000 (176/192) ======================= q-point: ( 0.20 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.222 ( 6.432 1.084 1.284) 6.648 1.389 ( 0.234 3.242 1.586) 3.617 1.976 ( 3.264 -0.260 -0.219) 3.281 2.320 ( 7.347 14.230 -4.476) 16.628 2.986 ( 0.329 5.912 -8.899) 10.689 3.615 ( 12.185 8.960 1.448) 15.194 4.033 ( 1.660 -0.340 4.172) 4.503 4.652 ( 3.152 -3.662 3.148) 5.767 4.767 ( 1.341 -0.213 2.364) 2.726 5.008 ( 0.223 13.919 0.578) 13.933 6.403 ( -0.241 7.505 4.916) 8.974 7.403 ( -7.356 -17.135 -6.580) 19.774 ======================= Grid point 1002 (177/192) ======================= q-point: ( 0.27 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.352 ( 4.259 0.384 1.775) 4.630 1.475 ( 7.600 4.726 0.985) 9.003 2.031 ( 3.814 -0.284 -1.643) 4.162 2.556 ( 5.114 11.918 -5.187) 13.968 3.046 ( -2.366 8.342 -13.076) 15.690 3.774 ( 2.208 -0.961 3.026) 3.867 4.083 ( 3.142 1.857 4.834) 6.057 4.624 ( 1.115 -9.506 3.084) 10.055 4.897 ( 10.006 6.730 4.558) 12.891 5.120 ( -6.095 16.349 2.509) 17.627 6.239 ( -15.400 -3.313 3.205) 16.075 7.310 ( 7.589 -8.414 -6.566) 13.096 ======================= Grid point 1004 (178/192) ======================= q-point: ( 0.33 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.388 ( 1.463 -0.856 1.057) 1.998 1.700 ( 11.645 3.087 2.015) 12.215 2.106 ( 4.816 0.028 -2.796) 5.569 2.741 ( 3.719 9.349 -5.002) 11.237 3.049 ( -7.525 9.276 -14.772) 18.997 3.767 ( 1.884 -3.450 5.836) 7.036 4.155 ( 1.402 4.152 3.526) 5.625 4.502 ( -1.574 -13.556 2.719) 13.915 5.085 ( -15.766 15.178 2.089) 21.984 5.193 ( 12.293 9.737 5.830) 16.731 5.993 ( -6.983 -3.161 0.492) 7.681 7.371 ( 6.634 -6.850 -4.474) 10.534 ======================= Grid point 1006 (179/192) ======================= q-point: ( 0.40 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.399 ( 1.373 -1.675 0.508) 2.225 1.897 ( 9.104 -0.961 2.449) 9.477 2.188 ( 4.702 -1.030 -2.491) 5.420 2.834 ( -1.518 3.482 -5.052) 6.320 3.018 ( -7.318 13.748 -8.137) 17.572 3.796 ( 4.271 -2.319 4.066) 6.337 4.212 ( -0.128 4.887 1.849) 5.227 4.325 ( -2.054 -13.227 1.739) 13.498 4.930 ( -18.009 16.456 1.666) 24.452 5.467 ( 8.643 6.357 3.404) 11.256 5.919 ( -0.554 -1.271 -0.016) 1.387 7.392 ( 3.903 -6.650 -2.503) 8.107 ======================= Grid point 1008 (180/192) ======================= q-point: ( 0.47 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 458 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.402 ( 1.208 -2.092 0.000) 2.415 1.975 ( 3.224 -5.583 0.000) 6.447 2.227 ( 1.912 -3.312 0.000) 3.824 2.817 ( -2.415 4.183 0.000) 4.830 3.040 ( -7.721 13.374 0.000) 15.443 3.832 ( 2.265 -3.924 0.000) 4.531 4.225 ( 4.810 -8.330 0.000) 9.619 4.240 ( -2.472 4.282 -0.000) 4.945 4.848 ( -11.482 19.888 0.000) 22.965 5.580 ( -0.509 0.882 0.000) 1.019 5.911 ( 0.476 -0.824 0.000) 0.951 7.389 ( 3.541 -6.132 0.000) 7.081 ======================= Grid point 1030 (181/192) ======================= q-point: ( 0.13 0.13 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 458 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.169 ( 1.804 3.125 0.000) 3.608 1.404 ( 0.823 1.425 0.000) 1.645 1.945 ( 0.967 1.674 0.000) 1.933 2.334 ( 8.707 15.081 0.000) 17.414 3.024 ( 3.562 6.170 0.000) 7.125 3.541 ( 8.140 14.098 0.000) 16.279 4.014 ( -0.177 -0.307 0.000) 0.355 4.605 ( -0.234 -0.405 0.000) 0.468 4.757 ( -0.643 -1.114 0.000) 1.286 5.080 ( 6.761 11.710 0.000) 13.522 6.449 ( 8.088 14.009 0.000) 16.177 7.372 ( -14.036 -24.311 0.000) 28.072 ======================= Grid point 1032 (182/192) ======================= q-point: ( 0.20 0.13 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.282 ( 5.453 4.846 0.819) 7.341 1.426 ( 1.463 0.309 -0.104) 1.499 1.985 ( 2.097 1.471 -0.589) 2.628 2.592 ( 5.540 12.248 -1.774) 13.559 3.168 ( 1.874 11.929 -5.731) 13.366 3.730 ( 2.471 1.229 0.968) 2.924 4.036 ( 3.475 2.013 2.991) 5.007 4.555 ( -1.731 -6.061 0.895) 6.367 4.821 ( 5.691 5.877 1.758) 8.367 5.309 ( 3.283 15.149 0.961) 15.530 6.540 ( -15.173 6.371 4.730) 17.122 7.027 ( 6.495 -19.947 -5.869) 21.784 ======================= Grid point 1034 (183/192) ======================= q-point: ( 0.27 0.13 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.365 ( 0.381 0.696 1.341) 1.558 1.530 ( 9.665 0.968 -0.876) 9.753 2.047 ( 3.007 1.943 -1.145) 3.759 2.785 ( 3.572 10.755 -3.272) 11.795 3.290 ( -4.482 14.983 -11.680) 19.519 3.699 ( 0.327 -5.695 5.547) 7.956 4.154 ( 4.157 5.043 4.117) 7.724 4.427 ( -3.341 -10.276 0.878) 10.841 5.048 ( 10.900 8.127 2.464) 13.818 5.473 ( -3.788 17.581 2.864) 18.211 6.195 ( -20.452 -0.640 2.243) 20.584 7.093 ( 13.866 -12.640 -4.810) 19.369 ======================= Grid point 1036 (184/192) ======================= q-point: ( 0.33 0.13 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.363 ( 0.363 -1.404 0.655) 1.591 1.704 ( 10.182 -2.368 -0.356) 10.460 2.120 ( 3.217 1.406 -1.199) 3.710 2.916 ( -0.432 8.459 -4.255) 9.479 3.311 ( -8.250 14.555 -10.498) 19.751 3.699 ( 3.680 -2.120 6.560) 7.814 4.225 ( -1.613 -6.863 5.529) 8.959 4.280 ( -0.447 0.442 -1.640) 1.756 5.274 ( 3.259 5.841 0.933) 6.753 5.533 ( -9.010 21.021 5.004) 23.412 5.942 ( -6.392 -1.787 -0.069) 6.637 7.183 ( 9.910 -11.179 -3.255) 15.290 ======================= Grid point 1038 (185/192) ======================= q-point: ( 0.40 0.13 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.357 ( 1.028 -2.132 0.197) 2.375 1.813 ( 7.175 -6.646 -0.024) 9.780 2.175 ( 1.987 -0.282 -0.533) 2.077 2.936 ( -4.513 6.588 -2.335) 8.320 3.342 ( -7.463 17.009 -3.704) 18.940 3.737 ( 3.161 -3.439 2.838) 5.466 4.093 ( 0.513 -9.398 0.860) 9.451 4.326 ( -1.295 5.453 0.439) 5.622 5.262 ( -10.889 13.528 0.516) 17.373 5.630 ( -2.248 12.217 2.019) 12.585 5.889 ( 0.386 -1.854 -0.171) 1.902 7.217 ( 6.714 -10.338 -1.239) 12.388 ======================= Grid point 1062 (186/192) ======================= q-point: ( 0.20 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 458 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.401 ( 3.494 6.052 -0.000) 6.988 1.410 ( -0.590 -1.021 0.000) 1.179 2.033 ( 1.768 3.062 0.000) 3.535 2.811 ( 5.767 9.989 0.000) 11.534 3.425 ( 7.239 12.538 0.000) 14.478 3.660 ( -3.746 -6.489 -0.000) 7.493 4.135 ( 3.957 6.854 0.000) 7.914 4.405 ( -5.167 -8.950 0.000) 10.335 4.991 ( 6.114 10.590 0.000) 12.228 5.578 ( 6.500 11.259 0.000) 13.000 6.579 ( -7.998 -13.853 0.000) 15.996 6.719 ( 0.753 1.305 0.000) 1.507 ======================= Grid point 1064 (187/192) ======================= q-point: ( 0.27 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.373 ( -2.075 -0.017 0.755) 2.208 1.531 ( 7.049 -0.373 -1.077) 7.140 2.097 ( 2.078 2.628 -0.311) 3.365 2.994 ( 3.101 10.290 -1.970) 10.926 3.508 ( -4.817 -1.372 -6.143) 7.926 3.666 ( 4.123 10.294 4.364) 11.917 4.198 ( -5.795 -10.598 2.764) 12.391 4.276 ( 3.913 4.696 -0.687) 6.151 5.211 ( 7.471 7.819 0.919) 10.853 5.750 ( 2.162 8.492 1.033) 8.823 6.244 ( -20.866 5.995 2.195) 21.821 6.843 ( 14.406 -11.215 -2.979) 18.499 ======================= Grid point 1066 (188/192) ======================= q-point: ( 0.33 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.342 ( -1.080 -0.343 0.363) 1.190 1.627 ( 6.810 -4.862 -0.794) 8.405 2.149 ( 1.567 1.241 -0.274) 2.018 3.088 ( -3.613 8.810 -2.780) 9.920 3.489 ( 3.698 1.640 -2.092) 4.554 3.768 ( -5.609 7.789 1.968) 9.798 4.016 ( -1.503 -7.636 0.468) 7.797 4.376 ( 1.566 4.469 0.817) 4.806 5.363 ( 3.107 3.103 0.815) 4.466 5.832 ( 1.292 1.887 0.788) 2.419 6.028 ( -16.140 16.210 1.525) 22.925 6.955 ( 10.935 -10.908 -1.977) 15.572 ======================= Grid point 1068 (189/192) ======================= q-point: ( 0.40 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 458 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.331 ( 0.035 -0.060 0.000) 0.069 1.663 ( 4.500 -7.795 0.000) 9.000 2.170 ( 0.122 -0.212 0.000) 0.245 3.089 ( -4.933 8.544 0.000) 9.866 3.623 ( -4.113 7.125 -0.000) 8.227 3.647 ( 2.716 -4.704 0.000) 5.432 3.993 ( -1.001 1.734 0.000) 2.002 4.413 ( -1.556 2.695 0.000) 3.111 5.397 ( -0.959 1.661 0.000) 1.918 5.845 ( 1.361 -2.357 0.000) 2.722 5.986 ( -11.926 20.657 0.000) 23.852 6.996 ( 6.652 -11.522 0.000) 13.305 ======================= Grid point 1096 (190/192) ======================= q-point: ( 0.27 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 458 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.366 ( -0.273 -0.474 0.000) 0.547 1.525 ( -0.114 -0.197 0.000) 0.228 2.142 ( 1.044 1.808 0.000) 2.087 3.187 ( 4.815 8.340 0.000) 9.631 3.426 ( -1.656 -2.868 0.000) 3.311 3.884 ( 0.393 0.680 0.000) 0.786 3.996 ( -0.624 -1.081 0.000) 1.248 4.376 ( 2.305 3.992 0.000) 4.610 5.342 ( 2.765 4.789 0.000) 5.530 5.820 ( 0.030 0.052 0.000) 0.061 6.361 ( 1.602 2.775 0.000) 3.204 6.712 ( -0.238 -0.413 0.000) 0.476 ======================= Grid point 1098 (191/192) ======================= q-point: ( 0.33 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.358 ( -1.476 2.056 0.135) 2.535 1.523 ( 3.061 -5.329 -0.243) 6.150 2.167 ( 0.408 0.517 -0.031) 0.659 3.269 ( -5.050 9.314 -1.013) 10.643 3.481 ( 9.810 -0.921 0.617) 9.872 3.691 ( -6.589 -10.802 0.197) 12.655 4.132 ( -1.170 12.581 -0.363) 12.641 4.423 ( 1.188 -0.318 0.316) 1.269 5.397 ( 0.919 0.458 0.182) 1.043 5.804 ( 0.280 -2.099 0.004) 2.118 6.365 ( -9.125 14.670 0.660) 17.289 6.763 ( 7.830 -8.351 -0.654) 11.466 ======================= Grid point 1128 (192/192) ======================= q-point: ( 0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 4.63e-04 4.63e-04 8.58e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.424 ( -1.945 -3.891 0.000) 4.350 1.424 ( 1.945 3.891 0.000) 4.350 2.172 ( -0.000 -0.000 0.000) 0.000 3.436 ( 0.000 -0.000 0.000) 0.000 3.487 ( -2.698 -5.396 0.000) 6.033 3.487 ( 2.698 5.396 0.000) 6.033 4.345 ( -3.440 -6.880 0.000) 7.692 4.345 ( 3.440 6.880 0.000) 7.692 5.398 ( -0.000 -0.000 0.000) 0.000 5.780 ( -0.000 -0.000 0.000) 0.000 6.598 ( -4.093 -8.186 0.000) 9.152 6.598 ( 4.093 8.186 0.000) 9.152 =================== 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 3/21600 10.0 133.164 133.164 99.099 -0.000 0.000 -0.000 3/21600 20.0 21.963 21.963 24.020 -0.000 0.000 -0.000 3/21600 30.0 10.080 10.080 11.232 -0.000 0.000 -0.000 3/21600 40.0 6.509 6.509 6.997 -0.000 0.000 -0.000 3/21600 50.0 4.958 4.958 5.062 -0.000 0.000 -0.000 3/21600 60.0 4.118 4.118 3.993 -0.000 0.000 -0.000 3/21600 70.0 3.586 3.586 3.321 -0.000 0.000 -0.000 3/21600 80.0 3.210 3.210 2.860 -0.000 0.000 -0.000 3/21600 90.0 2.921 2.921 2.521 -0.000 0.000 -0.000 3/21600 100.0 2.687 2.687 2.261 -0.000 0.000 -0.000 3/21600 110.0 2.491 2.491 2.053 -0.000 0.000 -0.000 3/21600 120.0 2.323 2.323 1.882 -0.000 0.000 -0.000 3/21600 130.0 2.176 2.176 1.739 -0.000 0.000 -0.000 3/21600 140.0 2.047 2.047 1.617 -0.000 0.000 -0.000 3/21600 150.0 1.932 1.932 1.511 -0.000 0.000 -0.000 3/21600 160.0 1.828 1.828 1.419 -0.000 0.000 -0.000 3/21600 170.0 1.735 1.735 1.337 -0.000 0.000 -0.000 3/21600 180.0 1.651 1.651 1.264 -0.000 0.000 -0.000 3/21600 190.0 1.574 1.574 1.199 -0.000 0.000 -0.000 3/21600 200.0 1.503 1.503 1.141 -0.000 0.000 -0.000 3/21600 210.0 1.439 1.439 1.088 -0.000 0.000 -0.000 3/21600 220.0 1.379 1.379 1.039 -0.000 0.000 -0.000 3/21600 230.0 1.324 1.324 0.995 -0.000 0.000 -0.000 3/21600 240.0 1.274 1.274 0.954 -0.000 0.000 -0.000 3/21600 250.0 1.226 1.226 0.917 -0.000 0.000 -0.000 3/21600 260.0 1.183 1.183 0.882 -0.000 0.000 -0.000 3/21600 270.0 1.142 1.142 0.850 -0.000 0.000 -0.000 3/21600 280.0 1.103 1.103 0.820 -0.000 0.000 -0.000 3/21600 290.0 1.067 1.067 0.792 -0.000 0.000 -0.000 3/21600 300.0 1.034 1.034 0.766 -0.000 0.000 -0.000 3/21600 310.0 1.002 1.002 0.742 -0.000 0.000 -0.000 3/21600 320.0 0.972 0.972 0.719 -0.000 0.000 -0.000 3/21600 330.0 0.944 0.944 0.697 -0.000 0.000 -0.000 3/21600 340.0 0.918 0.918 0.677 -0.000 0.000 -0.000 3/21600 350.0 0.893 0.893 0.658 -0.000 0.000 -0.000 3/21600 360.0 0.869 0.869 0.640 -0.000 0.000 -0.000 3/21600 370.0 0.846 0.846 0.623 -0.000 0.000 -0.000 3/21600 380.0 0.825 0.825 0.607 -0.000 0.000 -0.000 3/21600 390.0 0.804 0.804 0.591 -0.000 0.000 -0.000 3/21600 400.0 0.785 0.785 0.577 -0.000 0.000 -0.000 3/21600 410.0 0.766 0.766 0.563 -0.000 0.000 -0.000 3/21600 420.0 0.749 0.749 0.549 -0.000 0.000 -0.000 3/21600 430.0 0.732 0.732 0.537 -0.000 0.000 -0.000 3/21600 440.0 0.715 0.715 0.525 -0.000 0.000 -0.000 3/21600 450.0 0.700 0.700 0.513 -0.000 0.000 -0.000 3/21600 460.0 0.685 0.685 0.502 -0.000 0.000 -0.000 3/21600 470.0 0.671 0.671 0.491 -0.000 0.000 -0.000 3/21600 480.0 0.657 0.657 0.481 -0.000 0.000 -0.000 3/21600 490.0 0.644 0.644 0.471 -0.000 0.000 -0.000 3/21600 500.0 0.632 0.632 0.462 -0.000 0.000 -0.000 3/21600 510.0 0.619 0.619 0.453 -0.000 0.000 -0.000 3/21600 520.0 0.608 0.608 0.444 -0.000 0.000 -0.000 3/21600 530.0 0.597 0.597 0.436 -0.000 0.000 -0.000 3/21600 540.0 0.586 0.586 0.428 -0.000 0.000 -0.000 3/21600 550.0 0.575 0.575 0.420 -0.000 0.000 -0.000 3/21600 560.0 0.565 0.565 0.413 -0.000 0.000 -0.000 3/21600 570.0 0.555 0.555 0.406 -0.000 0.000 -0.000 3/21600 580.0 0.546 0.546 0.399 -0.000 0.000 -0.000 3/21600 590.0 0.537 0.537 0.392 -0.000 0.000 -0.000 3/21600 600.0 0.528 0.528 0.386 -0.000 0.000 -0.000 3/21600 610.0 0.520 0.520 0.379 -0.000 0.000 -0.000 3/21600 620.0 0.511 0.511 0.373 -0.000 0.000 -0.000 3/21600 630.0 0.503 0.503 0.367 -0.000 0.000 -0.000 3/21600 640.0 0.495 0.495 0.362 -0.000 0.000 -0.000 3/21600 650.0 0.488 0.488 0.356 -0.000 0.000 -0.000 3/21600 660.0 0.481 0.481 0.351 -0.000 0.000 -0.000 3/21600 670.0 0.474 0.474 0.345 -0.000 0.000 -0.000 3/21600 680.0 0.467 0.467 0.340 -0.000 0.000 -0.000 3/21600 690.0 0.460 0.460 0.335 -0.000 0.000 -0.000 3/21600 700.0 0.454 0.454 0.331 -0.000 0.000 -0.000 3/21600 710.0 0.447 0.447 0.326 -0.000 0.000 -0.000 3/21600 720.0 0.441 0.441 0.322 -0.000 0.000 -0.000 3/21600 730.0 0.435 0.435 0.317 -0.000 0.000 -0.000 3/21600 740.0 0.429 0.429 0.313 -0.000 0.000 -0.000 3/21600 750.0 0.424 0.424 0.309 -0.000 0.000 -0.000 3/21600 760.0 0.418 0.418 0.305 -0.000 0.000 -0.000 3/21600 770.0 0.413 0.413 0.301 -0.000 0.000 -0.000 3/21600 780.0 0.407 0.407 0.297 -0.000 0.000 -0.000 3/21600 790.0 0.402 0.402 0.293 -0.000 0.000 -0.000 3/21600 800.0 0.397 0.397 0.289 -0.000 0.000 -0.000 3/21600 810.0 0.393 0.393 0.286 -0.000 0.000 -0.000 3/21600 820.0 0.388 0.388 0.282 -0.000 0.000 -0.000 3/21600 830.0 0.383 0.383 0.279 -0.000 0.000 -0.000 3/21600 840.0 0.379 0.379 0.276 -0.000 0.000 -0.000 3/21600 850.0 0.374 0.374 0.272 -0.000 0.000 -0.000 3/21600 860.0 0.370 0.370 0.269 -0.000 0.000 -0.000 3/21600 870.0 0.366 0.366 0.266 -0.000 0.000 -0.000 3/21600 880.0 0.362 0.362 0.263 -0.000 0.000 -0.000 3/21600 890.0 0.358 0.358 0.260 -0.000 0.000 -0.000 3/21600 900.0 0.354 0.354 0.257 -0.000 0.000 -0.000 3/21600 910.0 0.350 0.350 0.255 -0.000 0.000 -0.000 3/21600 920.0 0.346 0.346 0.252 -0.000 0.000 -0.000 3/21600 930.0 0.342 0.342 0.249 -0.000 0.000 -0.000 3/21600 940.0 0.339 0.339 0.246 -0.000 0.000 -0.000 3/21600 950.0 0.335 0.335 0.244 -0.000 0.000 -0.000 3/21600 960.0 0.332 0.332 0.241 -0.000 0.000 -0.000 3/21600 970.0 0.328 0.328 0.239 -0.000 0.000 -0.000 3/21600 980.0 0.325 0.325 0.236 -0.000 0.000 -0.000 3/21600 990.0 0.322 0.322 0.234 -0.000 0.000 -0.000 3/21600 1000.0 0.318 0.318 0.232 -0.000 0.000 -0.000 3/21600 Thermal conductivity related properties were written into "kappa-m15158.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:11:01]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|