----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 18:36:49]------------------------- 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 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) Number of symmetry operations in supercell: 512 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -1.824877020000000 1.824877020000000 5.484738020000000 b 1.824877020000000 -1.824877020000000 5.484738020000000 c 1.824877020000000 1.824877020000000 -5.484738020000000 Atomic positions (fractional): *1 F 0.68719756793658 0.68719756793658 0.00000000000000 18.998 2 F 0.31280243206342 0.31280243206342 0.00000000000000 18.998 *3 Hg 0.88410613045029 0.88410613045029 0.00000000000000 200.590 4 Hg 0.11589386954971 0.11589386954971 0.00000000000000 200.590 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.649754040000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.649754040000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.969476040000000 Atomic positions (fractional): *1 F 0.50000000000000 0.50000000000000 0.18719756793658 18.998 > 1 2 F 0.00000000000000 0.00000000000000 0.31280243206342 18.998 > 2 3 F 0.00000000000000 0.00000000000000 0.68719756793658 18.998 > 1 4 F 0.50000000000000 0.50000000000000 0.81280243206342 18.998 > 2 *5 Hg 0.50000000000000 0.50000000000000 0.38410613045029 200.590 > 3 6 Hg 0.00000000000000 0.00000000000000 0.11589386954971 200.590 > 4 7 Hg 0.00000000000000 0.00000000000000 0.88410613045029 200.590 > 3 8 Hg 0.50000000000000 0.50000000000000 0.61589386954971 200.590 > 4 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.599016160000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.599016160000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.969476040000000 Atomic positions (fractional): *1 F 0.12500000000000 0.12500000000000 0.18719756793658 18.998 > 1 2 F 0.37500000000000 0.12500000000000 0.18719756793658 18.998 > 1 3 F 0.62500000000000 0.12500000000000 0.18719756793658 18.998 > 1 4 F 0.87500000000000 0.12500000000000 0.18719756793658 18.998 > 1 5 F 0.12500000000000 0.37500000000000 0.18719756793658 18.998 > 1 6 F 0.37500000000000 0.37500000000000 0.18719756793658 18.998 > 1 7 F 0.62500000000000 0.37500000000000 0.18719756793658 18.998 > 1 8 F 0.87500000000000 0.37500000000000 0.18719756793658 18.998 > 1 9 F 0.12500000000000 0.62500000000000 0.18719756793658 18.998 > 1 10 F 0.37500000000000 0.62500000000000 0.18719756793658 18.998 > 1 11 F 0.62500000000000 0.62500000000000 0.18719756793658 18.998 > 1 12 F 0.87500000000000 0.62500000000000 0.18719756793658 18.998 > 1 13 F 0.12500000000000 0.87500000000000 0.18719756793658 18.998 > 1 14 F 0.37500000000000 0.87500000000000 0.18719756793658 18.998 > 1 15 F 0.62500000000000 0.87500000000000 0.18719756793658 18.998 > 1 16 F 0.87500000000000 0.87500000000000 0.18719756793658 18.998 > 1 17 F 0.00000000000000 0.00000000000000 0.31280243206342 18.998 > 2 18 F 0.25000000000000 0.00000000000000 0.31280243206342 18.998 > 2 19 F 0.50000000000000 0.00000000000000 0.31280243206342 18.998 > 2 20 F 0.75000000000000 0.00000000000000 0.31280243206342 18.998 > 2 21 F 0.00000000000000 0.25000000000000 0.31280243206342 18.998 > 2 22 F 0.25000000000000 0.25000000000000 0.31280243206342 18.998 > 2 23 F 0.50000000000000 0.25000000000000 0.31280243206342 18.998 > 2 24 F 0.75000000000000 0.25000000000000 0.31280243206342 18.998 > 2 25 F 0.00000000000000 0.50000000000000 0.31280243206342 18.998 > 2 26 F 0.25000000000000 0.50000000000000 0.31280243206342 18.998 > 2 27 F 0.50000000000000 0.50000000000000 0.31280243206342 18.998 > 2 28 F 0.75000000000000 0.50000000000000 0.31280243206342 18.998 > 2 29 F 0.00000000000000 0.75000000000000 0.31280243206342 18.998 > 2 30 F 0.25000000000000 0.75000000000000 0.31280243206342 18.998 > 2 31 F 0.50000000000000 0.75000000000000 0.31280243206342 18.998 > 2 32 F 0.75000000000000 0.75000000000000 0.31280243206342 18.998 > 2 33 F 0.00000000000000 0.00000000000000 0.68719756793658 18.998 > 1 34 F 0.25000000000000 0.00000000000000 0.68719756793658 18.998 > 1 35 F 0.50000000000000 0.00000000000000 0.68719756793658 18.998 > 1 36 F 0.75000000000000 0.00000000000000 0.68719756793658 18.998 > 1 37 F 0.00000000000000 0.25000000000000 0.68719756793658 18.998 > 1 38 F 0.25000000000000 0.25000000000000 0.68719756793658 18.998 > 1 39 F 0.50000000000000 0.25000000000000 0.68719756793658 18.998 > 1 40 F 0.75000000000000 0.25000000000000 0.68719756793658 18.998 > 1 41 F 0.00000000000000 0.50000000000000 0.68719756793658 18.998 > 1 42 F 0.25000000000000 0.50000000000000 0.68719756793658 18.998 > 1 43 F 0.50000000000000 0.50000000000000 0.68719756793658 18.998 > 1 44 F 0.75000000000000 0.50000000000000 0.68719756793658 18.998 > 1 45 F 0.00000000000000 0.75000000000000 0.68719756793658 18.998 > 1 46 F 0.25000000000000 0.75000000000000 0.68719756793658 18.998 > 1 47 F 0.50000000000000 0.75000000000000 0.68719756793658 18.998 > 1 48 F 0.75000000000000 0.75000000000000 0.68719756793658 18.998 > 1 49 F 0.12500000000000 0.12500000000000 0.81280243206342 18.998 > 2 50 F 0.37500000000000 0.12500000000000 0.81280243206342 18.998 > 2 51 F 0.62500000000000 0.12500000000000 0.81280243206342 18.998 > 2 52 F 0.87500000000000 0.12500000000000 0.81280243206342 18.998 > 2 53 F 0.12500000000000 0.37500000000000 0.81280243206342 18.998 > 2 54 F 0.37500000000000 0.37500000000000 0.81280243206342 18.998 > 2 55 F 0.62500000000000 0.37500000000000 0.81280243206342 18.998 > 2 56 F 0.87500000000000 0.37500000000000 0.81280243206342 18.998 > 2 57 F 0.12500000000000 0.62500000000000 0.81280243206342 18.998 > 2 58 F 0.37500000000000 0.62500000000000 0.81280243206342 18.998 > 2 59 F 0.62500000000000 0.62500000000000 0.81280243206342 18.998 > 2 60 F 0.87500000000000 0.62500000000000 0.81280243206342 18.998 > 2 61 F 0.12500000000000 0.87500000000000 0.81280243206342 18.998 > 2 62 F 0.37500000000000 0.87500000000000 0.81280243206342 18.998 > 2 63 F 0.62500000000000 0.87500000000000 0.81280243206342 18.998 > 2 64 F 0.87500000000000 0.87500000000000 0.81280243206342 18.998 > 2 *65 Hg 0.12500000000000 0.12500000000000 0.38410613045029 200.590 > 3 66 Hg 0.37500000000000 0.12500000000000 0.38410613045029 200.590 > 3 67 Hg 0.62500000000000 0.12500000000000 0.38410613045029 200.590 > 3 68 Hg 0.87500000000000 0.12500000000000 0.38410613045029 200.590 > 3 69 Hg 0.12500000000000 0.37500000000000 0.38410613045029 200.590 > 3 70 Hg 0.37500000000000 0.37500000000000 0.38410613045029 200.590 > 3 71 Hg 0.62500000000000 0.37500000000000 0.38410613045029 200.590 > 3 72 Hg 0.87500000000000 0.37500000000000 0.38410613045029 200.590 > 3 73 Hg 0.12500000000000 0.62500000000000 0.38410613045029 200.590 > 3 74 Hg 0.37500000000000 0.62500000000000 0.38410613045029 200.590 > 3 75 Hg 0.62500000000000 0.62500000000000 0.38410613045029 200.590 > 3 76 Hg 0.87500000000000 0.62500000000000 0.38410613045029 200.590 > 3 77 Hg 0.12500000000000 0.87500000000000 0.38410613045029 200.590 > 3 78 Hg 0.37500000000000 0.87500000000000 0.38410613045029 200.590 > 3 79 Hg 0.62500000000000 0.87500000000000 0.38410613045029 200.590 > 3 80 Hg 0.87500000000000 0.87500000000000 0.38410613045029 200.590 > 3 81 Hg 0.00000000000000 0.00000000000000 0.11589386954971 200.590 > 4 82 Hg 0.25000000000000 0.00000000000000 0.11589386954971 200.590 > 4 83 Hg 0.50000000000000 0.00000000000000 0.11589386954971 200.590 > 4 84 Hg 0.75000000000000 0.00000000000000 0.11589386954971 200.590 > 4 85 Hg 0.00000000000000 0.25000000000000 0.11589386954971 200.590 > 4 86 Hg 0.25000000000000 0.25000000000000 0.11589386954971 200.590 > 4 87 Hg 0.50000000000000 0.25000000000000 0.11589386954971 200.590 > 4 88 Hg 0.75000000000000 0.25000000000000 0.11589386954971 200.590 > 4 89 Hg 0.00000000000000 0.50000000000000 0.11589386954971 200.590 > 4 90 Hg 0.25000000000000 0.50000000000000 0.11589386954971 200.590 > 4 91 Hg 0.50000000000000 0.50000000000000 0.11589386954971 200.590 > 4 92 Hg 0.75000000000000 0.50000000000000 0.11589386954971 200.590 > 4 93 Hg 0.00000000000000 0.75000000000000 0.11589386954971 200.590 > 4 94 Hg 0.25000000000000 0.75000000000000 0.11589386954971 200.590 > 4 95 Hg 0.50000000000000 0.75000000000000 0.11589386954971 200.590 > 4 96 Hg 0.75000000000000 0.75000000000000 0.11589386954971 200.590 > 4 97 Hg 0.00000000000000 0.00000000000000 0.88410613045029 200.590 > 3 98 Hg 0.25000000000000 0.00000000000000 0.88410613045029 200.590 > 3 99 Hg 0.50000000000000 0.00000000000000 0.88410613045029 200.590 > 3 100 Hg 0.75000000000000 0.00000000000000 0.88410613045029 200.590 > 3 101 Hg 0.00000000000000 0.25000000000000 0.88410613045029 200.590 > 3 102 Hg 0.25000000000000 0.25000000000000 0.88410613045029 200.590 > 3 103 Hg 0.50000000000000 0.25000000000000 0.88410613045029 200.590 > 3 104 Hg 0.75000000000000 0.25000000000000 0.88410613045029 200.590 > 3 105 Hg 0.00000000000000 0.50000000000000 0.88410613045029 200.590 > 3 106 Hg 0.25000000000000 0.50000000000000 0.88410613045029 200.590 > 3 107 Hg 0.50000000000000 0.50000000000000 0.88410613045029 200.590 > 3 108 Hg 0.75000000000000 0.50000000000000 0.88410613045029 200.590 > 3 109 Hg 0.00000000000000 0.75000000000000 0.88410613045029 200.590 > 3 110 Hg 0.25000000000000 0.75000000000000 0.88410613045029 200.590 > 3 111 Hg 0.50000000000000 0.75000000000000 0.88410613045029 200.590 > 3 112 Hg 0.75000000000000 0.75000000000000 0.88410613045029 200.590 > 3 113 Hg 0.12500000000000 0.12500000000000 0.61589386954971 200.590 > 4 114 Hg 0.37500000000000 0.12500000000000 0.61589386954971 200.590 > 4 115 Hg 0.62500000000000 0.12500000000000 0.61589386954971 200.590 > 4 116 Hg 0.87500000000000 0.12500000000000 0.61589386954971 200.590 > 4 117 Hg 0.12500000000000 0.37500000000000 0.61589386954971 200.590 > 4 118 Hg 0.37500000000000 0.37500000000000 0.61589386954971 200.590 > 4 119 Hg 0.62500000000000 0.37500000000000 0.61589386954971 200.590 > 4 120 Hg 0.87500000000000 0.37500000000000 0.61589386954971 200.590 > 4 121 Hg 0.12500000000000 0.62500000000000 0.61589386954971 200.590 > 4 122 Hg 0.37500000000000 0.62500000000000 0.61589386954971 200.590 > 4 123 Hg 0.62500000000000 0.62500000000000 0.61589386954971 200.590 > 4 124 Hg 0.87500000000000 0.62500000000000 0.61589386954971 200.590 > 4 125 Hg 0.12500000000000 0.87500000000000 0.61589386954971 200.590 > 4 126 Hg 0.37500000000000 0.87500000000000 0.61589386954971 200.590 > 4 127 Hg 0.62500000000000 0.87500000000000 0.61589386954971 200.590 > 4 128 Hg 0.87500000000000 0.87500000000000 0.61589386954971 200.590 > 4 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.1350800 0.0000000 0.0000000 0.0000000 4.1350800 0.0000000 0.0000000 0.0000000 6.5788055 -------------------------- Born effective charges -------------------------- 1 F -1.3734709 0.0000000 0.0000000 0.0000000 -1.3734709 0.0000000 0.0000000 0.0000000 -2.4945393 2 F -1.3734709 0.0000000 0.0000000 0.0000000 -1.3734709 0.0000000 0.0000000 0.0000000 -2.4945393 3 Hg 1.3734709 0.0000000 0.0000000 0.0000000 1.3734709 0.0000000 0.0000000 0.0000000 2.4945393 4 Hg 1.3734709 0.0000000 0.0000000 0.0000000 1.3734709 0.0000000 0.0000000 0.0000000 2.4945393 ---------------------------------------------------------------------------- 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: 3144/3144 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 214 Number of blocks in projector: 214 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 78 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 56 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 54 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 26 Use standard eigh solver. Tree of FC basis block matrices: - (214, 210), data: False |-- (26, 26), data: True |-- (54, 52), data: True |-- (56, 56), data: True |-- (78, 76), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.011 Solver_block: 80 / 80 - Time: 0.201 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.231 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 384/384 Permutation basis: 3144/3144 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 214 Number of blocks in projector: 214 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 78 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 56 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 54 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 26 Use standard eigh solver. Tree of FC basis block matrices: - (214, 210), data: False |-- (26, 26), data: True |-- (54, 52), data: True |-- (56, 56), data: True |-- (78, 76), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 18:36:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:36:54]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [4 4 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -1.824877020000000 1.824877020000000 5.484738020000000 b 1.824877020000000 -1.824877020000000 5.484738020000000 c 1.824877020000000 1.824877020000000 -5.484738020000000 Atomic positions (fractional): 1 F 0.68719756793658 0.68719756793658 0.00000000000000 18.998 2 F 0.31280243206342 0.31280243206342 0.00000000000000 18.998 3 Hg 0.88410613045029 0.88410613045029 0.00000000000000 200.590 4 Hg 0.11589386954971 0.11589386954971 0.00000000000000 200.590 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.599016160000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.599016160000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.969476040000000 Atomic positions (fractional): 1 F 0.12500000000000 0.12500000000000 0.18719756793658 18.998 > 1 2 F 0.37500000000000 0.12500000000000 0.18719756793658 18.998 > 1 3 F 0.62500000000000 0.12500000000000 0.18719756793658 18.998 > 1 4 F 0.87500000000000 0.12500000000000 0.18719756793658 18.998 > 1 5 F 0.12500000000000 0.37500000000000 0.18719756793658 18.998 > 1 6 F 0.37500000000000 0.37500000000000 0.18719756793658 18.998 > 1 7 F 0.62500000000000 0.37500000000000 0.18719756793658 18.998 > 1 8 F 0.87500000000000 0.37500000000000 0.18719756793658 18.998 > 1 9 F 0.12500000000000 0.62500000000000 0.18719756793658 18.998 > 1 10 F 0.37500000000000 0.62500000000000 0.18719756793658 18.998 > 1 11 F 0.62500000000000 0.62500000000000 0.18719756793658 18.998 > 1 12 F 0.87500000000000 0.62500000000000 0.18719756793658 18.998 > 1 13 F 0.12500000000000 0.87500000000000 0.18719756793658 18.998 > 1 14 F 0.37500000000000 0.87500000000000 0.18719756793658 18.998 > 1 15 F 0.62500000000000 0.87500000000000 0.18719756793658 18.998 > 1 16 F 0.87500000000000 0.87500000000000 0.18719756793658 18.998 > 1 17 F 0.00000000000000 0.00000000000000 0.31280243206342 18.998 > 17 18 F 0.25000000000000 0.00000000000000 0.31280243206342 18.998 > 17 19 F 0.50000000000000 0.00000000000000 0.31280243206342 18.998 > 17 20 F 0.75000000000000 0.00000000000000 0.31280243206342 18.998 > 17 21 F 0.00000000000000 0.25000000000000 0.31280243206342 18.998 > 17 22 F 0.25000000000000 0.25000000000000 0.31280243206342 18.998 > 17 23 F 0.50000000000000 0.25000000000000 0.31280243206342 18.998 > 17 24 F 0.75000000000000 0.25000000000000 0.31280243206342 18.998 > 17 25 F 0.00000000000000 0.50000000000000 0.31280243206342 18.998 > 17 26 F 0.25000000000000 0.50000000000000 0.31280243206342 18.998 > 17 27 F 0.50000000000000 0.50000000000000 0.31280243206342 18.998 > 17 28 F 0.75000000000000 0.50000000000000 0.31280243206342 18.998 > 17 29 F 0.00000000000000 0.75000000000000 0.31280243206342 18.998 > 17 30 F 0.25000000000000 0.75000000000000 0.31280243206342 18.998 > 17 31 F 0.50000000000000 0.75000000000000 0.31280243206342 18.998 > 17 32 F 0.75000000000000 0.75000000000000 0.31280243206342 18.998 > 17 33 F 0.00000000000000 0.00000000000000 0.68719756793658 18.998 > 1 34 F 0.25000000000000 0.00000000000000 0.68719756793658 18.998 > 1 35 F 0.50000000000000 0.00000000000000 0.68719756793658 18.998 > 1 36 F 0.75000000000000 0.00000000000000 0.68719756793658 18.998 > 1 37 F 0.00000000000000 0.25000000000000 0.68719756793658 18.998 > 1 38 F 0.25000000000000 0.25000000000000 0.68719756793658 18.998 > 1 39 F 0.50000000000000 0.25000000000000 0.68719756793658 18.998 > 1 40 F 0.75000000000000 0.25000000000000 0.68719756793658 18.998 > 1 41 F 0.00000000000000 0.50000000000000 0.68719756793658 18.998 > 1 42 F 0.25000000000000 0.50000000000000 0.68719756793658 18.998 > 1 43 F 0.50000000000000 0.50000000000000 0.68719756793658 18.998 > 1 44 F 0.75000000000000 0.50000000000000 0.68719756793658 18.998 > 1 45 F 0.00000000000000 0.75000000000000 0.68719756793658 18.998 > 1 46 F 0.25000000000000 0.75000000000000 0.68719756793658 18.998 > 1 47 F 0.50000000000000 0.75000000000000 0.68719756793658 18.998 > 1 48 F 0.75000000000000 0.75000000000000 0.68719756793658 18.998 > 1 49 F 0.12500000000000 0.12500000000000 0.81280243206342 18.998 > 17 50 F 0.37500000000000 0.12500000000000 0.81280243206342 18.998 > 17 51 F 0.62500000000000 0.12500000000000 0.81280243206342 18.998 > 17 52 F 0.87500000000000 0.12500000000000 0.81280243206342 18.998 > 17 53 F 0.12500000000000 0.37500000000000 0.81280243206342 18.998 > 17 54 F 0.37500000000000 0.37500000000000 0.81280243206342 18.998 > 17 55 F 0.62500000000000 0.37500000000000 0.81280243206342 18.998 > 17 56 F 0.87500000000000 0.37500000000000 0.81280243206342 18.998 > 17 57 F 0.12500000000000 0.62500000000000 0.81280243206342 18.998 > 17 58 F 0.37500000000000 0.62500000000000 0.81280243206342 18.998 > 17 59 F 0.62500000000000 0.62500000000000 0.81280243206342 18.998 > 17 60 F 0.87500000000000 0.62500000000000 0.81280243206342 18.998 > 17 61 F 0.12500000000000 0.87500000000000 0.81280243206342 18.998 > 17 62 F 0.37500000000000 0.87500000000000 0.81280243206342 18.998 > 17 63 F 0.62500000000000 0.87500000000000 0.81280243206342 18.998 > 17 64 F 0.87500000000000 0.87500000000000 0.81280243206342 18.998 > 17 65 Hg 0.12500000000000 0.12500000000000 0.38410613045029 200.590 > 65 66 Hg 0.37500000000000 0.12500000000000 0.38410613045029 200.590 > 65 67 Hg 0.62500000000000 0.12500000000000 0.38410613045029 200.590 > 65 68 Hg 0.87500000000000 0.12500000000000 0.38410613045029 200.590 > 65 69 Hg 0.12500000000000 0.37500000000000 0.38410613045029 200.590 > 65 70 Hg 0.37500000000000 0.37500000000000 0.38410613045029 200.590 > 65 71 Hg 0.62500000000000 0.37500000000000 0.38410613045029 200.590 > 65 72 Hg 0.87500000000000 0.37500000000000 0.38410613045029 200.590 > 65 73 Hg 0.12500000000000 0.62500000000000 0.38410613045029 200.590 > 65 74 Hg 0.37500000000000 0.62500000000000 0.38410613045029 200.590 > 65 75 Hg 0.62500000000000 0.62500000000000 0.38410613045029 200.590 > 65 76 Hg 0.87500000000000 0.62500000000000 0.38410613045029 200.590 > 65 77 Hg 0.12500000000000 0.87500000000000 0.38410613045029 200.590 > 65 78 Hg 0.37500000000000 0.87500000000000 0.38410613045029 200.590 > 65 79 Hg 0.62500000000000 0.87500000000000 0.38410613045029 200.590 > 65 80 Hg 0.87500000000000 0.87500000000000 0.38410613045029 200.590 > 65 81 Hg 0.00000000000000 0.00000000000000 0.11589386954971 200.590 > 81 82 Hg 0.25000000000000 0.00000000000000 0.11589386954971 200.590 > 81 83 Hg 0.50000000000000 0.00000000000000 0.11589386954971 200.590 > 81 84 Hg 0.75000000000000 0.00000000000000 0.11589386954971 200.590 > 81 85 Hg 0.00000000000000 0.25000000000000 0.11589386954971 200.590 > 81 86 Hg 0.25000000000000 0.25000000000000 0.11589386954971 200.590 > 81 87 Hg 0.50000000000000 0.25000000000000 0.11589386954971 200.590 > 81 88 Hg 0.75000000000000 0.25000000000000 0.11589386954971 200.590 > 81 89 Hg 0.00000000000000 0.50000000000000 0.11589386954971 200.590 > 81 90 Hg 0.25000000000000 0.50000000000000 0.11589386954971 200.590 > 81 91 Hg 0.50000000000000 0.50000000000000 0.11589386954971 200.590 > 81 92 Hg 0.75000000000000 0.50000000000000 0.11589386954971 200.590 > 81 93 Hg 0.00000000000000 0.75000000000000 0.11589386954971 200.590 > 81 94 Hg 0.25000000000000 0.75000000000000 0.11589386954971 200.590 > 81 95 Hg 0.50000000000000 0.75000000000000 0.11589386954971 200.590 > 81 96 Hg 0.75000000000000 0.75000000000000 0.11589386954971 200.590 > 81 97 Hg 0.00000000000000 0.00000000000000 0.88410613045029 200.590 > 65 98 Hg 0.25000000000000 0.00000000000000 0.88410613045029 200.590 > 65 99 Hg 0.50000000000000 0.00000000000000 0.88410613045029 200.590 > 65 100 Hg 0.75000000000000 0.00000000000000 0.88410613045029 200.590 > 65 101 Hg 0.00000000000000 0.25000000000000 0.88410613045029 200.590 > 65 102 Hg 0.25000000000000 0.25000000000000 0.88410613045029 200.590 > 65 103 Hg 0.50000000000000 0.25000000000000 0.88410613045029 200.590 > 65 104 Hg 0.75000000000000 0.25000000000000 0.88410613045029 200.590 > 65 105 Hg 0.00000000000000 0.50000000000000 0.88410613045029 200.590 > 65 106 Hg 0.25000000000000 0.50000000000000 0.88410613045029 200.590 > 65 107 Hg 0.50000000000000 0.50000000000000 0.88410613045029 200.590 > 65 108 Hg 0.75000000000000 0.50000000000000 0.88410613045029 200.590 > 65 109 Hg 0.00000000000000 0.75000000000000 0.88410613045029 200.590 > 65 110 Hg 0.25000000000000 0.75000000000000 0.88410613045029 200.590 > 65 111 Hg 0.50000000000000 0.75000000000000 0.88410613045029 200.590 > 65 112 Hg 0.75000000000000 0.75000000000000 0.88410613045029 200.590 > 65 113 Hg 0.12500000000000 0.12500000000000 0.61589386954971 200.590 > 81 114 Hg 0.37500000000000 0.12500000000000 0.61589386954971 200.590 > 81 115 Hg 0.62500000000000 0.12500000000000 0.61589386954971 200.590 > 81 116 Hg 0.87500000000000 0.12500000000000 0.61589386954971 200.590 > 81 117 Hg 0.12500000000000 0.37500000000000 0.61589386954971 200.590 > 81 118 Hg 0.37500000000000 0.37500000000000 0.61589386954971 200.590 > 81 119 Hg 0.62500000000000 0.37500000000000 0.61589386954971 200.590 > 81 120 Hg 0.87500000000000 0.37500000000000 0.61589386954971 200.590 > 81 121 Hg 0.12500000000000 0.62500000000000 0.61589386954971 200.590 > 81 122 Hg 0.37500000000000 0.62500000000000 0.61589386954971 200.590 > 81 123 Hg 0.62500000000000 0.62500000000000 0.61589386954971 200.590 > 81 124 Hg 0.87500000000000 0.62500000000000 0.61589386954971 200.590 > 81 125 Hg 0.12500000000000 0.87500000000000 0.61589386954971 200.590 > 81 126 Hg 0.37500000000000 0.87500000000000 0.61589386954971 200.590 > 81 127 Hg 0.62500000000000 0.87500000000000 0.61589386954971 200.590 > 81 128 Hg 0.87500000000000 0.87500000000000 0.61589386954971 200.590 > 81 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.1350800 0.0000000 0.0000000 0.0000000 4.1350800 0.0000000 0.0000000 0.0000000 6.5788055 -------------------------- Born effective charges -------------------------- 1 F -1.3734709 0.0000000 0.0000000 0.0000000 -1.3734709 0.0000000 0.0000000 0.0000000 -2.4945393 2 F -1.3734709 0.0000000 0.0000000 0.0000000 -1.3734709 0.0000000 0.0000000 0.0000000 -2.4945393 3 Hg 1.3734709 0.0000000 0.0000000 0.0000000 1.3734709 0.0000000 0.0000000 0.0000000 2.4945393 4 Hg 1.3734709 0.0000000 0.0000000 0.0000000 1.3734709 0.0000000 0.0000000 0.0000000 2.4945393 ---------------------------------------------------------------------------- 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[ 65, 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: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (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 2026-01-07 18:36:58]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:36:59]------------------------- 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 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -1.824877020000000 1.824877020000000 5.484738020000000 b 1.824877020000000 -1.824877020000000 5.484738020000000 c 1.824877020000000 1.824877020000000 -5.484738020000000 Atomic positions (fractional): 1 F 0.68719756793658 0.68719756793658 0.00000000000000 18.998 2 F 0.31280243206342 0.31280243206342 0.00000000000000 18.998 3 Hg 0.88410613045029 0.88410613045029 0.00000000000000 200.590 4 Hg 0.11589386954971 0.11589386954971 0.00000000000000 200.590 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.599016160000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.599016160000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.969476040000000 Atomic positions (fractional): 1 F 0.12500000000000 0.12500000000000 0.18719756793658 18.998 > 1 2 F 0.37500000000000 0.12500000000000 0.18719756793658 18.998 > 1 3 F 0.62500000000000 0.12500000000000 0.18719756793658 18.998 > 1 4 F 0.87500000000000 0.12500000000000 0.18719756793658 18.998 > 1 5 F 0.12500000000000 0.37500000000000 0.18719756793658 18.998 > 1 6 F 0.37500000000000 0.37500000000000 0.18719756793658 18.998 > 1 7 F 0.62500000000000 0.37500000000000 0.18719756793658 18.998 > 1 8 F 0.87500000000000 0.37500000000000 0.18719756793658 18.998 > 1 9 F 0.12500000000000 0.62500000000000 0.18719756793658 18.998 > 1 10 F 0.37500000000000 0.62500000000000 0.18719756793658 18.998 > 1 11 F 0.62500000000000 0.62500000000000 0.18719756793658 18.998 > 1 12 F 0.87500000000000 0.62500000000000 0.18719756793658 18.998 > 1 13 F 0.12500000000000 0.87500000000000 0.18719756793658 18.998 > 1 14 F 0.37500000000000 0.87500000000000 0.18719756793658 18.998 > 1 15 F 0.62500000000000 0.87500000000000 0.18719756793658 18.998 > 1 16 F 0.87500000000000 0.87500000000000 0.18719756793658 18.998 > 1 17 F 0.00000000000000 0.00000000000000 0.31280243206342 18.998 > 17 18 F 0.25000000000000 0.00000000000000 0.31280243206342 18.998 > 17 19 F 0.50000000000000 0.00000000000000 0.31280243206342 18.998 > 17 20 F 0.75000000000000 0.00000000000000 0.31280243206342 18.998 > 17 21 F 0.00000000000000 0.25000000000000 0.31280243206342 18.998 > 17 22 F 0.25000000000000 0.25000000000000 0.31280243206342 18.998 > 17 23 F 0.50000000000000 0.25000000000000 0.31280243206342 18.998 > 17 24 F 0.75000000000000 0.25000000000000 0.31280243206342 18.998 > 17 25 F 0.00000000000000 0.50000000000000 0.31280243206342 18.998 > 17 26 F 0.25000000000000 0.50000000000000 0.31280243206342 18.998 > 17 27 F 0.50000000000000 0.50000000000000 0.31280243206342 18.998 > 17 28 F 0.75000000000000 0.50000000000000 0.31280243206342 18.998 > 17 29 F 0.00000000000000 0.75000000000000 0.31280243206342 18.998 > 17 30 F 0.25000000000000 0.75000000000000 0.31280243206342 18.998 > 17 31 F 0.50000000000000 0.75000000000000 0.31280243206342 18.998 > 17 32 F 0.75000000000000 0.75000000000000 0.31280243206342 18.998 > 17 33 F 0.00000000000000 0.00000000000000 0.68719756793658 18.998 > 1 34 F 0.25000000000000 0.00000000000000 0.68719756793658 18.998 > 1 35 F 0.50000000000000 0.00000000000000 0.68719756793658 18.998 > 1 36 F 0.75000000000000 0.00000000000000 0.68719756793658 18.998 > 1 37 F 0.00000000000000 0.25000000000000 0.68719756793658 18.998 > 1 38 F 0.25000000000000 0.25000000000000 0.68719756793658 18.998 > 1 39 F 0.50000000000000 0.25000000000000 0.68719756793658 18.998 > 1 40 F 0.75000000000000 0.25000000000000 0.68719756793658 18.998 > 1 41 F 0.00000000000000 0.50000000000000 0.68719756793658 18.998 > 1 42 F 0.25000000000000 0.50000000000000 0.68719756793658 18.998 > 1 43 F 0.50000000000000 0.50000000000000 0.68719756793658 18.998 > 1 44 F 0.75000000000000 0.50000000000000 0.68719756793658 18.998 > 1 45 F 0.00000000000000 0.75000000000000 0.68719756793658 18.998 > 1 46 F 0.25000000000000 0.75000000000000 0.68719756793658 18.998 > 1 47 F 0.50000000000000 0.75000000000000 0.68719756793658 18.998 > 1 48 F 0.75000000000000 0.75000000000000 0.68719756793658 18.998 > 1 49 F 0.12500000000000 0.12500000000000 0.81280243206342 18.998 > 17 50 F 0.37500000000000 0.12500000000000 0.81280243206342 18.998 > 17 51 F 0.62500000000000 0.12500000000000 0.81280243206342 18.998 > 17 52 F 0.87500000000000 0.12500000000000 0.81280243206342 18.998 > 17 53 F 0.12500000000000 0.37500000000000 0.81280243206342 18.998 > 17 54 F 0.37500000000000 0.37500000000000 0.81280243206342 18.998 > 17 55 F 0.62500000000000 0.37500000000000 0.81280243206342 18.998 > 17 56 F 0.87500000000000 0.37500000000000 0.81280243206342 18.998 > 17 57 F 0.12500000000000 0.62500000000000 0.81280243206342 18.998 > 17 58 F 0.37500000000000 0.62500000000000 0.81280243206342 18.998 > 17 59 F 0.62500000000000 0.62500000000000 0.81280243206342 18.998 > 17 60 F 0.87500000000000 0.62500000000000 0.81280243206342 18.998 > 17 61 F 0.12500000000000 0.87500000000000 0.81280243206342 18.998 > 17 62 F 0.37500000000000 0.87500000000000 0.81280243206342 18.998 > 17 63 F 0.62500000000000 0.87500000000000 0.81280243206342 18.998 > 17 64 F 0.87500000000000 0.87500000000000 0.81280243206342 18.998 > 17 65 Hg 0.12500000000000 0.12500000000000 0.38410613045029 200.590 > 65 66 Hg 0.37500000000000 0.12500000000000 0.38410613045029 200.590 > 65 67 Hg 0.62500000000000 0.12500000000000 0.38410613045029 200.590 > 65 68 Hg 0.87500000000000 0.12500000000000 0.38410613045029 200.590 > 65 69 Hg 0.12500000000000 0.37500000000000 0.38410613045029 200.590 > 65 70 Hg 0.37500000000000 0.37500000000000 0.38410613045029 200.590 > 65 71 Hg 0.62500000000000 0.37500000000000 0.38410613045029 200.590 > 65 72 Hg 0.87500000000000 0.37500000000000 0.38410613045029 200.590 > 65 73 Hg 0.12500000000000 0.62500000000000 0.38410613045029 200.590 > 65 74 Hg 0.37500000000000 0.62500000000000 0.38410613045029 200.590 > 65 75 Hg 0.62500000000000 0.62500000000000 0.38410613045029 200.590 > 65 76 Hg 0.87500000000000 0.62500000000000 0.38410613045029 200.590 > 65 77 Hg 0.12500000000000 0.87500000000000 0.38410613045029 200.590 > 65 78 Hg 0.37500000000000 0.87500000000000 0.38410613045029 200.590 > 65 79 Hg 0.62500000000000 0.87500000000000 0.38410613045029 200.590 > 65 80 Hg 0.87500000000000 0.87500000000000 0.38410613045029 200.590 > 65 81 Hg 0.00000000000000 0.00000000000000 0.11589386954971 200.590 > 81 82 Hg 0.25000000000000 0.00000000000000 0.11589386954971 200.590 > 81 83 Hg 0.50000000000000 0.00000000000000 0.11589386954971 200.590 > 81 84 Hg 0.75000000000000 0.00000000000000 0.11589386954971 200.590 > 81 85 Hg 0.00000000000000 0.25000000000000 0.11589386954971 200.590 > 81 86 Hg 0.25000000000000 0.25000000000000 0.11589386954971 200.590 > 81 87 Hg 0.50000000000000 0.25000000000000 0.11589386954971 200.590 > 81 88 Hg 0.75000000000000 0.25000000000000 0.11589386954971 200.590 > 81 89 Hg 0.00000000000000 0.50000000000000 0.11589386954971 200.590 > 81 90 Hg 0.25000000000000 0.50000000000000 0.11589386954971 200.590 > 81 91 Hg 0.50000000000000 0.50000000000000 0.11589386954971 200.590 > 81 92 Hg 0.75000000000000 0.50000000000000 0.11589386954971 200.590 > 81 93 Hg 0.00000000000000 0.75000000000000 0.11589386954971 200.590 > 81 94 Hg 0.25000000000000 0.75000000000000 0.11589386954971 200.590 > 81 95 Hg 0.50000000000000 0.75000000000000 0.11589386954971 200.590 > 81 96 Hg 0.75000000000000 0.75000000000000 0.11589386954971 200.590 > 81 97 Hg 0.00000000000000 0.00000000000000 0.88410613045029 200.590 > 65 98 Hg 0.25000000000000 0.00000000000000 0.88410613045029 200.590 > 65 99 Hg 0.50000000000000 0.00000000000000 0.88410613045029 200.590 > 65 100 Hg 0.75000000000000 0.00000000000000 0.88410613045029 200.590 > 65 101 Hg 0.00000000000000 0.25000000000000 0.88410613045029 200.590 > 65 102 Hg 0.25000000000000 0.25000000000000 0.88410613045029 200.590 > 65 103 Hg 0.50000000000000 0.25000000000000 0.88410613045029 200.590 > 65 104 Hg 0.75000000000000 0.25000000000000 0.88410613045029 200.590 > 65 105 Hg 0.00000000000000 0.50000000000000 0.88410613045029 200.590 > 65 106 Hg 0.25000000000000 0.50000000000000 0.88410613045029 200.590 > 65 107 Hg 0.50000000000000 0.50000000000000 0.88410613045029 200.590 > 65 108 Hg 0.75000000000000 0.50000000000000 0.88410613045029 200.590 > 65 109 Hg 0.00000000000000 0.75000000000000 0.88410613045029 200.590 > 65 110 Hg 0.25000000000000 0.75000000000000 0.88410613045029 200.590 > 65 111 Hg 0.50000000000000 0.75000000000000 0.88410613045029 200.590 > 65 112 Hg 0.75000000000000 0.75000000000000 0.88410613045029 200.590 > 65 113 Hg 0.12500000000000 0.12500000000000 0.61589386954971 200.590 > 81 114 Hg 0.37500000000000 0.12500000000000 0.61589386954971 200.590 > 81 115 Hg 0.62500000000000 0.12500000000000 0.61589386954971 200.590 > 81 116 Hg 0.87500000000000 0.12500000000000 0.61589386954971 200.590 > 81 117 Hg 0.12500000000000 0.37500000000000 0.61589386954971 200.590 > 81 118 Hg 0.37500000000000 0.37500000000000 0.61589386954971 200.590 > 81 119 Hg 0.62500000000000 0.37500000000000 0.61589386954971 200.590 > 81 120 Hg 0.87500000000000 0.37500000000000 0.61589386954971 200.590 > 81 121 Hg 0.12500000000000 0.62500000000000 0.61589386954971 200.590 > 81 122 Hg 0.37500000000000 0.62500000000000 0.61589386954971 200.590 > 81 123 Hg 0.62500000000000 0.62500000000000 0.61589386954971 200.590 > 81 124 Hg 0.87500000000000 0.62500000000000 0.61589386954971 200.590 > 81 125 Hg 0.12500000000000 0.87500000000000 0.61589386954971 200.590 > 81 126 Hg 0.37500000000000 0.87500000000000 0.61589386954971 200.590 > 81 127 Hg 0.62500000000000 0.87500000000000 0.61589386954971 200.590 > 81 128 Hg 0.87500000000000 0.87500000000000 0.61589386954971 200.590 > 81 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.1350800 0.0000000 0.0000000 0.0000000 4.1350800 0.0000000 0.0000000 0.0000000 6.5788055 -------------------------- Born effective charges -------------------------- 1 F -1.3734709 0.0000000 0.0000000 0.0000000 -1.3734709 0.0000000 0.0000000 0.0000000 -2.4945393 2 F -1.3734709 0.0000000 0.0000000 0.0000000 -1.3734709 0.0000000 0.0000000 0.0000000 -2.4945393 3 Hg 1.3734709 0.0000000 0.0000000 0.0000000 1.3734709 0.0000000 0.0000000 0.0000000 2.4945393 4 Hg 1.3734709 0.0000000 0.0000000 0.0000000 1.3734709 0.0000000 0.0000000 0.0000000 2.4945393 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- 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 ... Generalized regular grid: [ 1 14 140 ] Grid generation matrix: [ 0 14 14 ] [ 14 0 14 ] [ 5 5 0 ] 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: 0.99, Number of G-points: 303, Lambda: 0.23 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 0.00e+00 6.53e-05 6.53e-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 1.202 ( 0.000 0.000 0.000) 0.000 1.202 ( 0.000 0.000 0.000) 0.000 3.045 ( 0.000 0.000 0.000) 0.000 3.045 ( 0.000 0.000 0.000) 0.000 5.600 ( 0.000 0.000 0.000) 0.000 6.044 ( 0.000 0.000 0.000) 0.000 6.044 ( 0.000 0.000 0.000) 0.000 10.035 ( 0.000 0.000 0.000) 0.000 10.215 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/192) ======================= q-point: ( 0.00 0.00 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.220 ( 5.249 5.249 0.000) 7.424 0.319 ( 7.863 7.863 0.000) 11.120 0.617 ( 14.944 14.944 0.000) 21.134 1.230 ( 1.344 1.344 0.000) 1.901 1.280 ( 3.710 3.710 0.000) 5.246 3.132 ( 3.382 3.382 0.000) 4.783 5.545 ( -2.732 -2.732 0.000) 3.864 5.943 ( -5.129 -5.129 0.000) 7.254 6.074 ( 1.508 1.508 0.000) 2.132 6.417 ( -0.110 -0.110 0.000) 0.156 10.039 ( 0.237 0.237 0.000) 0.336 10.244 ( 1.522 1.522 0.000) 2.153 ======================= Grid point 2 (3/192) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 339 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.402 ( 3.975 3.975 0.000) 5.621 0.609 ( 6.912 6.912 0.000) 9.776 1.145 ( 11.747 11.747 0.000) 16.613 1.297 ( 2.000 2.000 0.000) 2.828 1.456 ( 4.768 4.768 0.000) 6.743 3.202 ( -0.873 -0.873 0.000) 1.234 5.395 ( -4.771 -4.771 0.000) 6.747 5.650 ( -9.734 -9.734 0.000) 13.765 6.158 ( 2.687 2.687 0.000) 3.799 6.362 ( -2.904 -2.904 0.000) 4.107 10.052 ( 0.419 0.419 0.000) 0.592 10.335 ( 3.068 3.068 0.000) 4.338 ======================= Grid point 3 (4/192) ======================= q-point: ( 0.00 0.00 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.525 ( 2.175 2.175 0.000) 3.076 0.858 ( 5.846 5.846 0.000) 8.267 1.379 ( 2.104 2.104 0.000) 2.976 1.519 ( 7.199 7.199 0.000) 10.180 1.621 ( 3.382 3.382 0.000) 4.783 3.047 ( -6.380 -6.380 0.000) 9.023 5.185 ( -14.022 -14.022 0.000) 19.830 5.193 ( -5.089 -5.089 0.000) 7.197 6.210 ( -4.238 -4.238 0.000) 5.994 6.276 ( 3.222 3.222 0.000) 4.557 10.074 ( 0.698 0.698 0.000) 0.987 10.472 ( 3.758 3.758 0.000) 5.315 ======================= Grid point 4 (5/192) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 339 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.571 ( 0.349 0.349 0.000) 0.493 1.064 ( 4.591 4.591 0.000) 6.493 1.460 ( 1.990 1.990 0.000) 2.815 1.699 ( 2.050 2.050 0.000) 2.900 1.707 ( 0.924 0.924 0.000) 1.307 2.794 ( -5.287 -5.287 0.000) 7.476 4.552 ( -18.261 -18.261 0.000) 25.824 5.044 ( -2.041 -2.041 0.000) 2.887 6.083 ( -1.777 -1.777 0.000) 2.513 6.400 ( 2.938 2.938 0.000) 4.154 10.109 ( 1.104 1.104 0.000) 1.562 10.617 ( 3.511 3.511 0.000) 4.966 ======================= Grid point 5 (6/192) ======================= q-point: ( 0.00 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.579 ( 0.384 0.384 0.000) 0.543 1.211 ( 2.824 2.824 0.000) 3.993 1.532 ( 1.644 1.644 0.000) 2.324 1.700 ( -1.025 -1.025 0.000) 1.450 1.705 ( -1.266 -1.266 0.000) 1.790 2.684 ( -0.437 -0.437 0.000) 0.618 3.777 ( -20.760 -20.760 0.000) 29.358 5.037 ( 1.263 1.263 0.000) 1.786 6.089 ( 2.019 2.019 0.000) 2.855 6.498 ( 2.014 2.014 0.000) 2.848 10.157 ( 1.273 1.273 0.000) 1.800 10.739 ( 2.667 2.667 0.000) 3.772 ======================= Grid point 6 (7/192) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 339 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.604 ( 0.708 0.708 0.000) 1.001 1.272 ( 0.178 0.178 0.000) 0.252 1.584 ( 0.950 0.950 0.000) 1.343 1.641 ( -1.541 -1.541 0.000) 2.180 1.657 ( -0.705 -0.705 0.000) 0.997 2.714 ( 1.248 1.248 0.000) 1.766 3.018 ( -16.244 -16.244 0.000) 22.972 5.097 ( 1.331 1.331 0.000) 1.883 6.204 ( 3.081 3.081 0.000) 4.357 6.555 ( 0.935 0.935 0.000) 1.323 10.201 ( 0.862 0.862 0.000) 1.219 10.821 ( 1.439 1.439 0.000) 2.035 ======================= Grid point 7 (8/192) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.620 ( 0.000 0.000 0.000) 0.000 1.259 ( 0.000 0.000 0.000) 0.000 1.603 ( 0.000 0.000 0.000) 0.000 1.608 ( 0.000 0.000 0.000) 0.000 1.651 ( 0.000 0.000 0.000) 0.000 2.667 ( 0.000 0.000 0.000) 0.000 2.743 ( 0.000 0.000 0.000) 0.000 5.124 ( 0.000 0.000 0.000) 0.000 6.273 ( 0.000 0.000 0.000) 0.000 6.573 ( 0.000 0.000 0.000) 0.000 10.218 ( 0.000 0.000 0.000) 0.000 10.849 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 15 (9/192) ======================= q-point: ( 0.21 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 525 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.575 ( -0.000 8.754 -4.974) 10.069 0.624 ( -0.000 5.952 2.323) 6.389 1.173 ( 0.000 -1.078 0.253) 1.107 1.310 ( -0.000 12.750 16.608) 20.938 1.613 ( -0.000 9.975 2.016) 10.176 3.681 ( -0.000 18.549 0.073) 18.549 5.150 ( 0.000 0.320 -24.906) 24.908 5.831 ( 0.000 -4.504 -6.990) 8.316 5.879 ( 0.000 -4.931 -2.271) 5.429 6.025 ( 0.000 7.440 -19.539) 20.907 10.271 ( -0.000 0.944 1.350) 1.647 10.668 ( -0.000 -11.483 42.854) 44.365 ======================= Grid point 16 (10/192) ======================= q-point: ( 0.21 -0.01 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.716 ( -0.030 6.377 -1.438) 6.537 0.788 ( 3.506 6.297 -3.956) 8.222 1.187 ( 3.569 -1.380 0.063) 3.827 1.553 ( 1.025 9.754 10.266) 14.198 1.794 ( -0.733 8.854 2.842) 9.328 3.899 ( -15.586 19.274 -0.869) 24.802 5.103 ( -1.033 -3.335 -11.436) 11.957 5.505 ( -12.702 -9.014 -0.855) 15.599 5.944 ( 9.173 -4.452 -6.191) 11.929 6.125 ( 0.595 1.290 -11.124) 11.214 10.259 ( -0.297 -1.826 10.367) 10.531 10.566 ( -0.721 1.453 14.352) 14.443 ======================= Grid point 17 (11/192) ======================= q-point: ( 0.21 -0.01 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.841 ( 0.681 5.607 -0.743) 5.697 0.971 ( 3.273 5.304 -5.959) 8.623 1.248 ( 5.359 -1.525 -0.101) 5.573 1.704 ( -0.951 5.406 5.241) 7.589 1.916 ( -2.384 6.475 3.582) 7.774 3.865 ( -25.496 19.879 -1.934) 32.388 4.959 ( -12.662 -9.762 0.165) 15.988 5.059 ( -5.658 -5.441 -1.022) 7.916 6.013 ( 5.030 -3.528 -8.466) 10.460 6.145 ( 4.108 -1.865 -0.961) 4.613 10.222 ( -0.019 -1.011 10.906) 10.952 10.636 ( -0.210 5.275 0.783) 5.337 ======================= Grid point 18 (12/192) ======================= q-point: ( 0.21 -0.01 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.956 ( -0.459 5.772 -1.055) 5.885 1.116 ( 2.675 3.398 -6.122) 7.495 1.328 ( 5.421 -1.324 -0.237) 5.585 1.733 ( -2.827 1.689 2.942) 4.416 1.952 ( -4.499 4.309 2.902) 6.872 3.739 ( -27.480 21.311 -2.162) 34.842 4.298 ( -22.338 -16.807 4.299) 28.284 5.017 ( 0.594 0.520 0.365) 0.870 6.041 ( 2.979 -0.043 -3.838) 4.858 6.218 ( 8.059 -4.000 -0.391) 9.006 10.222 ( 0.746 0.144 8.256) 8.291 10.736 ( -0.562 5.358 -3.691) 6.530 ======================= Grid point 19 (13/192) ======================= q-point: ( 0.21 -0.01 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.046 ( -2.650 6.422 -2.016) 7.234 1.197 ( 1.236 0.580 -5.315) 5.487 1.403 ( 4.367 -0.837 -0.125) 4.448 1.678 ( -2.885 -1.064 2.453) 3.934 1.930 ( -5.412 4.222 1.068) 6.946 3.475 ( -22.404 -16.565 1.949) 27.931 3.666 ( -26.145 21.195 -0.919) 33.670 5.058 ( 1.112 1.264 -0.224) 1.699 6.141 ( 4.658 1.945 0.311) 5.058 6.282 ( 7.990 -5.602 -1.148) 9.825 10.248 ( 1.059 0.379 6.544) 6.640 10.815 ( -1.254 4.433 -5.528) 7.196 ======================= Grid point 20 (14/192) ======================= q-point: (-0.79 -0.01 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.101 ( -5.028 6.774 -2.933) 8.932 1.184 ( -0.637 -1.426 -6.594) 6.777 1.466 ( 2.761 -0.141 1.592) 3.190 1.600 ( -0.754 -2.564 1.822) 3.235 1.933 ( -4.784 6.112 -0.173) 7.764 2.830 ( -12.136 -8.564 0.071) 14.853 3.624 ( -23.622 22.790 -2.128) 32.893 5.092 ( 0.490 0.454 -1.442) 1.589 6.254 ( 3.461 0.235 2.549) 4.305 6.310 ( 7.454 -6.959 -1.938) 10.380 10.270 ( 0.732 -0.083 5.764) 5.811 10.858 ( -2.158 3.261 -6.239) 7.363 ======================= Grid point 27 (15/192) ======================= q-point: ( 0.21 -0.01 -0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.415 ( -7.459 0.816 2.795) 8.008 0.519 ( -7.891 3.462 1.745) 8.792 1.122 ( -10.956 6.383 19.498) 23.258 1.236 ( 0.504 4.004 1.021) 4.163 1.427 ( -8.801 0.876 1.924) 9.051 3.266 ( -11.214 -6.429 -1.242) 12.986 5.096 ( -8.503 4.995 -43.005) 44.121 5.801 ( 3.951 -5.230 -6.310) 9.099 5.862 ( -8.686 4.162 -20.255) 22.429 6.062 ( 0.129 4.562 -2.625) 5.265 10.249 ( -1.465 0.734 -0.794) 1.821 10.935 ( 22.897 -11.662 62.440) 67.521 ======================= Grid point 29 (16/192) ======================= q-point: ( 0.41 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 533 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.864 ( -0.000 1.650 1.363) 2.140 0.865 ( -0.000 3.853 -4.928) 6.255 1.095 ( 0.000 -1.074 -0.473) 1.173 1.921 ( -0.000 3.005 2.236) 3.745 2.162 ( -0.000 4.209 3.652) 5.572 4.794 ( -0.000 16.697 0.659) 16.710 4.961 ( -0.000 1.398 1.026) 1.734 5.321 ( 0.000 -5.982 -8.497) 10.391 5.368 ( 0.000 -11.499 -1.731) 11.628 6.019 ( 0.000 0.265 -3.301) 3.312 10.330 ( -0.000 -0.209 2.552) 2.560 10.797 ( -0.000 0.046 5.767) 5.767 ======================= Grid point 30 (17/192) ======================= q-point: ( 0.41 -0.01 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.914 ( 1.726 1.410 -2.234) 3.156 0.933 ( 1.891 1.166 -5.960) 6.361 1.117 ( 3.423 -0.210 -0.304) 3.443 1.933 ( -2.260 0.468 0.908) 2.480 2.198 ( -2.005 1.439 0.795) 2.593 4.784 ( -18.597 -2.049 0.910) 18.731 4.923 ( -9.939 -2.106 1.152) 10.225 5.072 ( -1.789 4.296 1.145) 4.792 5.469 ( 14.559 -4.382 -2.248) 15.369 6.030 ( 2.158 -1.176 0.179) 2.464 10.319 ( 0.554 -1.289 5.491) 5.668 10.830 ( -1.785 4.694 -4.998) 7.085 ======================= Grid point 31 (18/192) ======================= q-point: (-0.59 -0.01 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 982 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.959 ( 1.337 0.209 -9.514) 9.610 1.004 ( 4.455 -0.776 -2.134) 5.001 1.208 ( 5.126 0.770 0.121) 5.185 1.854 ( -4.041 -2.011 0.364) 4.528 2.153 ( -3.258 -0.073 -2.586) 4.160 4.113 ( -23.792 -17.715 3.965) 29.927 4.812 ( -14.059 9.755 1.292) 17.160 5.079 ( -1.781 1.057 -3.686) 4.228 5.678 ( 12.238 -2.791 4.458) 13.320 6.067 ( 4.160 -1.061 2.262) 4.852 10.308 ( 1.236 -1.488 5.693) 6.012 10.895 ( -3.809 7.176 -11.206) 13.841 ======================= Grid point 32 (19/192) ======================= q-point: (-0.59 -0.01 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.970 ( 1.134 -1.986 -10.163) 10.417 1.049 ( 2.910 -2.198 -5.396) 6.512 1.345 ( 5.992 1.973 1.087) 6.401 1.709 ( -4.459 -3.971 1.097) 6.071 2.106 ( -1.935 1.532 -6.045) 6.530 3.282 ( -22.747 -16.380 1.624) 28.077 4.736 ( -15.063 11.881 0.273) 19.186 5.064 ( -0.534 -0.047 -5.027) 5.055 5.800 ( 8.789 -5.680 6.051) 12.088 6.150 ( 5.251 -0.675 4.077) 6.682 10.308 ( 1.667 -1.563 4.958) 5.459 10.951 ( -5.989 8.146 -14.076) 17.331 ======================= Grid point 33 (20/192) ======================= q-point: (-0.59 -0.01 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 526 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.943 ( 1.633 -1.633 -10.179) 10.438 1.051 ( 2.186 -2.186 -8.886) 9.409 1.484 ( 2.211 -2.211 0.614) 3.187 1.565 ( -0.120 0.120 2.600) 2.606 2.129 ( -1.732 1.732 -7.258) 7.660 2.829 ( -3.251 3.251 -0.986) 4.703 4.702 ( -13.736 13.736 -0.128) 19.425 5.059 ( 0.091 -0.091 -5.398) 5.400 5.826 ( 7.160 -7.160 5.670) 11.605 6.202 ( 3.166 -3.166 5.177) 6.845 10.309 ( 1.700 -1.700 4.597) 5.188 10.973 ( -7.681 7.681 -14.896) 18.436 ======================= Grid point 38 (21/192) ======================= q-point: ( 0.41 -0.01 -0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.788 ( -4.661 1.139 -0.318) 4.808 0.856 ( -2.691 3.026 1.797) 4.430 1.154 ( 1.484 3.396 -0.495) 3.739 1.821 ( -5.113 -1.719 3.396) 6.374 2.045 ( -6.138 -1.042 6.599) 9.072 4.249 ( -18.816 -17.821 -2.218) 26.011 4.960 ( -2.440 2.224 -2.350) 4.053 5.290 ( 8.844 -11.216 -3.290) 14.657 5.687 ( 4.760 7.902 -10.302) 13.828 6.024 ( -1.461 3.011 -4.498) 5.607 10.324 ( -1.324 0.573 -1.119) 1.826 10.833 ( 5.908 -2.480 17.489) 18.626 ======================= Grid point 39 (22/192) ======================= q-point: ( 0.41 -0.01 -0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 982 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.730 ( -4.599 2.002 4.101) 6.479 0.848 ( -4.773 2.799 2.236) 5.967 1.279 ( 1.837 5.710 -0.285) 6.005 1.671 ( -6.253 -1.939 2.155) 6.893 1.921 ( -5.073 1.047 10.788) 11.967 3.461 ( -16.261 -22.797 -2.834) 28.145 4.946 ( -3.087 2.111 -4.611) 5.937 5.240 ( 10.081 -12.533 -0.974) 16.114 5.818 ( -1.858 3.757 -14.118) 14.727 6.108 ( -0.119 5.923 -4.050) 7.176 10.308 ( -1.897 1.256 -2.334) 3.259 10.910 ( 10.039 -6.332 24.693) 27.398 ======================= Grid point 40 (23/192) ======================= q-point: ( 0.41 -0.01 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 532 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.691 ( -2.326 2.326 8.475) 9.091 0.811 ( -4.358 4.358 1.794) 6.419 1.399 ( -2.163 2.163 0.459) 3.093 1.544 ( -2.598 2.598 -0.118) 3.675 1.900 ( -3.719 3.719 13.153) 14.165 3.007 ( 4.890 -4.890 -1.932) 7.181 4.934 ( -2.883 2.883 -5.601) 6.928 5.213 ( 11.704 -11.704 -0.251) 16.553 5.829 ( -3.263 3.263 -13.954) 14.697 6.175 ( -3.061 3.061 -4.902) 6.540 10.302 ( -1.745 1.745 -2.397) 3.440 10.950 ( 9.959 -9.959 26.934) 30.394 ======================= Grid point 43 (24/192) ======================= q-point: (-0.38 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 525 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.777 ( 0.000 -5.037 0.974) 5.130 0.824 ( 0.000 -2.426 -2.379) 3.398 1.120 ( -0.000 1.427 0.505) 1.514 1.839 ( 0.000 -5.352 -3.780) 6.552 2.055 ( 0.000 -6.620 -6.494) 9.274 4.444 ( 0.000 -18.913 -0.359) 18.916 4.926 ( -0.000 -2.458 5.170) 5.725 5.439 ( -0.000 5.850 11.864) 13.228 5.567 ( -0.000 8.814 2.432) 9.143 5.994 ( -0.000 -2.393 5.939) 6.403 10.318 ( 0.000 -1.385 1.376) 1.952 10.858 ( 0.000 6.536 -18.441) 19.565 ======================= Grid point 44 (25/192) ======================= q-point: (-0.38 -0.02 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.691 ( 1.651 -5.085 -3.069) 6.164 0.794 ( 2.405 -3.801 -3.010) 5.412 1.185 ( 3.591 1.586 0.365) 3.943 1.702 ( -1.162 -7.038 -4.288) 8.323 1.910 ( 0.226 -7.497 -10.374) 12.801 3.872 ( -17.455 -19.267 2.086) 26.081 4.891 ( 3.377 -5.185 10.052) 11.804 5.450 ( -8.469 7.437 6.297) 12.911 5.745 ( 3.125 0.837 12.089) 12.515 5.995 ( 5.315 -1.067 4.206) 6.862 10.289 ( 0.672 -1.991 2.664) 3.393 11.018 ( -4.244 13.159 -27.897) 31.135 ======================= Grid point 45 (26/192) ======================= q-point: (-0.38 -0.02 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.646 ( 2.638 -3.709 -7.120) 8.451 0.742 ( 2.492 -5.832 -3.322) 7.160 1.312 ( 5.574 1.367 -0.069) 5.740 1.536 ( -0.737 -7.261 -1.753) 7.506 1.819 ( 3.991 -5.378 -15.291) 16.694 3.209 ( -14.528 -8.862 3.092) 17.296 4.856 ( 5.292 -6.579 12.134) 14.782 5.426 ( -9.880 8.886 3.158) 13.658 5.758 ( 3.645 -4.045 14.772) 15.744 6.098 ( 4.712 -1.019 4.480) 6.582 10.272 ( 1.305 -1.760 2.429) 3.271 11.162 ( -11.049 15.568 -32.183) 37.419 ======================= Grid point 49 (27/192) ======================= q-point: (-0.38 -0.02 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.867 ( 3.314 0.740 2.933) 4.487 0.902 ( 1.956 3.186 0.324) 3.752 1.129 ( -1.022 3.344 0.490) 3.531 1.900 ( 2.878 -2.086 -2.091) 4.123 2.145 ( 3.967 -1.771 -3.667) 5.685 4.590 ( 15.400 -17.154 2.152) 23.153 5.004 ( 2.255 1.883 -1.782) 3.437 5.104 ( -10.125 -13.609 -0.013) 16.962 5.577 ( -6.021 11.716 7.752) 15.284 6.041 ( 0.126 2.111 2.445) 3.233 10.335 ( -0.216 0.497 -2.790) 2.843 10.779 ( 0.214 -1.733 -5.208) 5.493 ======================= Grid point 50 (28/192) ======================= q-point: (-0.38 -0.02 0.52) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.939 ( 1.778 1.471 5.772) 6.216 1.006 ( 0.613 4.592 1.206) 4.787 1.202 ( -0.179 4.999 0.342) 5.013 1.871 ( 0.312 -3.976 -0.879) 4.084 2.141 ( 1.464 -3.785 -0.760) 4.129 4.391 ( -5.063 -21.287 -0.878) 21.899 4.623 ( 3.944 -20.003 -0.610) 20.397 5.054 ( 1.454 -0.354 -0.961) 1.779 5.736 ( -3.054 12.691 2.318) 13.258 6.087 ( -0.889 3.546 -0.763) 3.734 10.335 ( -1.150 1.084 -5.780) 5.992 10.784 ( 4.156 -2.698 5.249) 7.218 ======================= Grid point 51 (29/192) ======================= q-point: ( 0.62 -0.02 -0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.989 ( 0.019 1.554 8.125) 8.272 1.084 ( -1.235 3.319 2.482) 4.324 1.313 ( 1.141 5.446 -0.464) 5.584 1.767 ( -1.943 -4.650 -0.875) 5.115 2.079 ( 1.235 -4.169 2.580) 5.056 3.634 ( -18.809 -24.689 -3.159) 31.198 4.464 ( 15.621 -20.590 2.729) 25.988 5.063 ( 0.326 -0.267 1.637) 1.690 5.903 ( -4.552 10.650 -1.706) 11.707 6.156 ( -0.129 4.822 -2.700) 5.527 10.337 ( -1.378 1.640 -6.050) 6.418 10.818 ( 5.512 -3.799 10.436) 12.398 ======================= Grid point 52 (30/192) ======================= q-point: ( 0.62 -0.02 -0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.984 ( -2.223 0.271 9.733) 9.988 1.088 ( -1.674 1.137 6.147) 6.471 1.458 ( 2.574 5.429 -1.355) 6.159 1.623 ( -3.770 -4.185 -1.940) 5.958 2.069 ( 3.924 -2.037 4.909) 6.606 2.902 ( -9.873 -14.948 0.749) 17.930 4.396 ( 17.301 -19.179 3.252) 26.034 5.062 ( -0.128 0.081 2.913) 2.916 5.966 ( -7.060 8.118 -1.549) 10.869 6.246 ( -1.215 4.340 -4.729) 6.532 10.342 ( -1.607 1.789 -5.657) 6.147 10.843 ( 5.584 -4.888 12.424) 14.472 ======================= Grid point 57 (31/192) ======================= q-point: (-0.17 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 533 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.405 ( 0.000 -8.344 0.379) 8.352 0.486 ( 0.000 -8.134 -3.730) 8.949 1.055 ( 0.000 -12.843 -23.585) 26.855 1.192 ( -0.000 0.777 -0.393) 0.871 1.421 ( 0.000 -9.221 -1.486) 9.340 3.352 ( 0.000 -14.652 -0.035) 14.652 5.022 ( -0.000 -17.218 54.871) 57.509 5.773 ( 0.000 -11.318 20.710) 23.601 5.953 ( -0.000 2.423 2.295) 3.338 5.958 ( -0.000 3.140 2.558) 4.051 10.242 ( 0.000 -1.576 0.932) 1.831 11.068 ( 0.000 31.184 -67.953) 74.766 ======================= Grid point 58 (32/192) ======================= q-point: (-0.17 -0.03 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 525 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.299 ( 3.878 -3.878 -7.723) 9.472 0.374 ( 6.053 -6.053 -4.006) 9.451 0.924 ( 8.490 -8.490 -27.572) 30.073 1.236 ( 1.370 -1.370 -0.574) 2.021 1.291 ( 3.925 -3.925 -1.275) 5.695 3.122 ( 3.016 -3.016 1.008) 4.383 4.706 ( 31.755 -31.755 76.138) 88.396 5.662 ( 6.174 -6.174 9.969) 13.251 5.922 ( -4.835 4.835 2.296) 7.213 6.049 ( 1.531 -1.531 2.720) 3.476 10.226 ( 0.849 -0.849 0.856) 1.474 11.524 ( -35.013 35.013 -75.885) 90.611 ======================= Grid point 60 (33/192) ======================= q-point: (-0.17 -0.03 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.571 ( 8.064 -0.212 1.540) 8.212 0.664 ( 6.757 3.345 0.061) 7.540 1.211 ( -1.037 3.720 -0.356) 3.879 1.348 ( 10.939 3.832 -14.483) 18.550 1.611 ( 9.640 -0.032 -2.424) 9.940 3.543 ( 16.619 -12.774 1.006) 20.985 5.150 ( -0.876 -0.299 21.348) 21.368 5.669 ( -7.712 -10.292 1.730) 12.976 5.996 ( 0.711 5.551 14.589) 15.625 6.072 ( 3.011 4.259 10.512) 11.735 10.274 ( 0.574 0.238 -2.366) 2.447 10.629 ( -8.855 -3.544 -38.480) 39.644 ======================= Grid point 61 (34/192) ======================= q-point: (-0.17 -0.03 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 982 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.711 ( 7.510 -1.026 0.237) 7.583 0.862 ( 5.843 3.903 3.167) 7.707 1.279 ( -1.575 5.566 -0.118) 5.786 1.586 ( 6.613 2.264 -6.684) 9.671 1.778 ( 7.588 -0.660 -4.181) 8.689 3.502 ( 16.345 -23.320 1.542) 28.519 5.069 ( -3.620 -2.698 7.861) 9.066 5.242 ( -10.960 -13.864 -0.737) 17.689 6.065 ( -1.657 1.751 11.643) 11.890 6.171 ( -0.613 5.303 2.703) 5.984 10.250 ( -1.701 -0.607 -11.924) 12.060 10.555 ( 2.618 -0.189 -8.519) 8.914 ======================= Grid point 62 (35/192) ======================= q-point: (-0.17 -0.03 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.822 ( 7.866 -3.077 -0.406) 8.456 1.036 ( 4.633 3.207 4.769) 7.382 1.360 ( -1.772 5.810 -0.081) 6.075 1.692 ( 2.536 -0.324 -2.426) 3.525 1.865 ( 4.412 -2.554 -4.755) 6.971 3.335 ( 18.642 -27.027 1.018) 32.848 4.619 ( -15.797 -19.314 -3.386) 25.181 5.020 ( -0.936 -0.773 1.363) 1.825 6.043 ( -0.382 0.054 5.071) 5.086 6.276 ( -1.856 7.334 1.987) 7.822 10.223 ( -0.334 0.184 -10.440) 10.446 10.639 ( 4.473 0.630 1.274) 4.693 ======================= Grid point 63 (36/192) ======================= q-point: (-0.17 -0.03 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 982 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.898 ( 8.700 -5.667 -0.766) 10.411 1.163 ( 2.766 2.096 5.244) 6.288 1.431 ( -1.899 5.033 -0.023) 5.379 1.690 ( -0.222 -1.557 -1.476) 2.157 1.860 ( 2.846 -4.691 -3.403) 6.457 3.216 ( 21.019 -24.518 0.778) 32.304 3.853 ( -19.029 -22.890 -3.941) 30.026 5.034 ( 1.165 1.116 -0.015) 1.613 6.092 ( 2.628 2.800 0.454) 3.867 6.370 ( -3.110 6.928 2.183) 7.902 10.238 ( 0.512 0.877 -7.994) 8.059 10.734 ( 3.934 0.329 4.379) 5.896 ======================= Grid point 64 (37/192) ======================= q-point: (-0.17 -0.03 0.53) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.943 ( 9.262 -7.664 -0.667) 12.040 1.206 ( -0.493 -0.215 5.907) 5.931 1.482 ( -1.549 3.804 -0.446) 4.131 1.642 ( -1.791 -0.978 -1.881) 2.775 1.827 ( 4.453 -5.065 -1.145) 6.840 3.069 ( -14.975 -18.423 -1.585) 23.794 3.188 ( 20.655 -21.641 1.034) 29.934 5.080 ( 0.873 1.034 1.158) 1.781 6.222 ( 2.759 3.672 -2.246) 5.113 6.423 ( -4.413 6.071 2.490) 7.907 10.266 ( 0.393 0.834 -6.697) 6.760 10.800 ( 2.761 -0.417 5.617) 6.273 ======================= Grid point 65 (38/192) ======================= q-point: ( 0.83 -0.03 -0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 533 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.959 ( 9.003 -9.003 -0.599) 12.747 1.179 ( -0.240 0.240 7.510) 7.517 1.512 ( -2.171 2.171 -1.777) 3.547 1.605 ( -0.969 0.969 -1.197) 1.819 1.833 ( 5.407 -5.407 -0.427) 7.659 2.698 ( 1.138 -1.138 -0.137) 1.616 3.186 ( 20.433 -20.433 1.601) 28.941 5.099 ( -0.133 0.133 1.832) 1.842 6.293 ( -0.687 0.687 -3.099) 3.248 6.438 ( -5.343 5.343 2.730) 8.034 10.279 ( -0.246 0.246 -6.297) 6.306 10.823 ( 1.493 -1.493 5.962) 6.325 ======================= Grid point 71 (39/192) ======================= q-point: ( 0.04 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.228 ( -0.000 11.455 0.000) 11.455 0.246 ( -0.000 11.807 0.000) 11.807 0.400 ( -0.000 20.083 0.000) 20.083 1.198 ( 0.000 -0.376 -0.000) 0.376 1.260 ( -0.000 5.709 0.000) 5.709 3.125 ( -0.000 8.097 0.000) 8.097 5.572 ( 0.000 -2.804 -0.000) 2.804 6.024 ( 0.000 -2.080 -0.000) 2.080 6.029 ( 0.000 -1.585 -0.000) 1.585 6.406 ( 0.000 -0.500 -0.000) 0.500 10.037 ( -0.000 0.260 0.000) 0.260 10.229 ( -0.000 1.487 0.000) 1.487 ======================= Grid point 72 (40/192) ======================= q-point: ( 0.04 -0.04 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.403 ( -3.085 10.610 0.000) 11.049 0.493 ( 4.549 9.408 -0.000) 10.450 0.911 ( 11.127 14.691 -0.000) 18.429 1.229 ( 3.797 -0.719 -0.000) 3.865 1.412 ( 0.557 8.592 0.000) 8.610 3.278 ( -5.678 11.131 0.000) 12.495 5.468 ( -2.583 -5.005 0.000) 5.632 5.827 ( -8.267 -6.718 0.000) 10.652 6.085 ( 4.742 -0.431 -0.000) 4.762 6.393 ( -0.203 -2.161 -0.000) 2.171 10.047 ( 0.187 0.481 -0.000) 0.516 10.290 ( 1.526 3.249 -0.000) 3.590 ======================= Grid point 73 (41/192) ======================= q-point: ( 0.04 -0.04 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.541 ( -2.717 9.002 0.000) 9.403 0.753 ( 4.815 7.631 -0.000) 9.024 1.303 ( 5.056 -0.853 -0.000) 5.127 1.350 ( 9.350 9.114 -0.000) 13.058 1.589 ( 0.292 7.957 0.000) 7.962 3.271 ( -14.782 8.187 0.000) 16.897 5.288 ( -4.325 -6.000 0.000) 7.396 5.447 ( -12.690 -11.044 0.000) 16.823 6.189 ( 5.656 0.424 -0.000) 5.672 6.290 ( -3.530 -4.190 0.000) 5.479 10.063 ( 0.376 0.698 -0.000) 0.792 10.410 ( 2.575 4.585 -0.000) 5.258 ======================= Grid point 74 (42/192) ======================= q-point: ( 0.04 -0.04 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.639 ( -5.153 8.694 0.000) 10.107 0.977 ( 4.223 6.119 -0.000) 7.434 1.386 ( 5.103 -0.917 -0.000) 5.185 1.617 ( 5.675 2.925 -0.000) 6.384 1.714 ( -1.341 5.585 0.000) 5.743 3.064 ( -20.608 8.339 0.000) 22.231 4.898 ( -17.051 -15.274 0.000) 22.892 5.100 ( -3.481 -4.204 0.000) 5.458 6.136 ( -3.490 -3.130 0.000) 4.688 6.313 ( 5.840 0.485 -0.000) 5.861 10.091 ( 0.744 1.044 -0.000) 1.282 10.556 ( 2.659 4.795 -0.000) 5.483 ======================= Grid point 75 (43/192) ======================= q-point: ( 0.04 -0.04 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.685 ( -8.426 9.969 0.000) 13.053 1.152 ( 3.109 4.293 -0.000) 5.300 1.463 ( 4.785 -1.211 -0.000) 4.936 1.696 ( 1.836 -1.574 -0.000) 2.418 1.752 ( -3.589 3.423 0.000) 4.960 2.874 ( -18.390 12.471 0.000) 22.220 4.187 ( -20.909 -18.994 0.000) 28.248 5.023 ( 0.053 -0.098 -0.000) 0.111 6.070 ( -0.130 0.503 0.000) 0.520 6.426 ( 5.260 -0.237 -0.000) 5.265 10.133 ( 1.125 1.346 -0.000) 1.755 10.692 ( 2.118 4.114 -0.000) 4.627 ======================= Grid point 76 (44/192) ======================= q-point: ( 0.04 -0.04 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.713 ( -9.674 11.158 0.000) 14.768 1.256 ( 1.320 1.615 -0.000) 2.086 1.520 ( 4.182 -2.087 -0.000) 4.674 1.661 ( -0.422 -2.525 -0.000) 2.560 1.728 ( -4.902 3.401 0.000) 5.967 2.833 ( -13.580 14.398 0.000) 19.792 3.386 ( -20.829 -18.855 0.000) 28.095 5.066 ( 1.709 1.514 -0.000) 2.283 6.143 ( 2.913 3.187 -0.000) 4.318 6.504 ( 4.254 -1.343 -0.000) 4.461 10.181 ( 1.071 1.193 -0.000) 1.603 10.794 ( 1.201 2.904 -0.000) 3.142 ======================= Grid point 77 (45/192) ======================= q-point: ( 0.04 -0.04 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.737 ( -10.082 10.800 0.000) 14.775 1.265 ( -0.458 -0.706 0.000) 0.842 1.545 ( 3.489 -2.836 -0.000) 4.496 1.611 ( -0.271 -1.326 -0.000) 1.353 1.719 ( -4.604 5.058 0.000) 6.839 2.770 ( -10.287 -8.599 0.000) 13.408 2.861 ( -11.986 13.144 0.000) 17.789 5.116 ( 0.869 0.543 -0.000) 1.025 6.253 ( 1.989 1.689 -0.000) 2.609 6.541 ( 3.269 -2.373 -0.000) 4.039 10.214 ( 0.431 0.485 -0.000) 0.649 10.849 ( -0.021 1.456 0.000) 1.456 ======================= Grid point 85 (46/192) ======================= q-point: ( 0.24 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 533 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.722 ( -0.000 4.169 1.611) 4.470 0.743 ( -0.000 8.431 -7.593) 11.346 1.150 ( 0.000 -1.259 0.068) 1.261 1.544 ( -0.000 10.950 11.296) 15.732 1.801 ( -0.000 9.151 2.560) 9.502 4.060 ( -0.000 19.714 0.119) 19.714 5.113 ( 0.000 -3.310 -13.061) 13.474 5.718 ( 0.000 -6.595 -4.517) 7.993 5.763 ( 0.000 -6.989 -1.898) 7.242 6.120 ( 0.000 2.258 -13.954) 14.135 10.262 ( -0.000 -1.768 9.567) 9.729 10.575 ( -0.000 0.779 16.852) 16.870 ======================= Grid point 86 (47/192) ======================= q-point: ( 0.24 -0.04 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.813 ( 1.771 3.702 0.555) 4.141 0.919 ( 1.760 6.924 -8.501) 11.104 1.160 ( 3.389 -1.310 -0.154) 3.637 1.723 ( -0.844 7.509 6.653) 10.067 1.953 ( -1.323 7.360 3.159) 8.118 4.279 ( -15.655 19.098 -1.016) 24.715 5.034 ( -0.672 -3.461 -5.218) 6.297 5.315 ( -14.800 -10.438 0.199) 18.112 5.836 ( 11.450 -6.513 -5.225) 14.171 6.123 ( -0.162 -1.292 -5.731) 5.877 10.223 ( -0.065 -1.506 11.028) 11.130 10.644 ( -0.431 5.719 2.661) 6.322 ======================= Grid point 87 (48/192) ======================= q-point: ( 0.24 -0.04 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 982 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.930 ( 2.674 3.654 -0.212) 4.533 1.068 ( 1.947 4.308 -8.508) 9.733 1.224 ( 4.989 -0.730 -0.647) 5.084 1.793 ( -3.049 3.583 3.590) 5.919 2.030 ( -3.358 5.133 2.882) 6.777 4.246 ( -23.402 17.982 -2.848) 29.650 4.715 ( -19.957 -13.693 3.667) 24.479 5.009 ( 0.207 -0.666 0.322) 0.768 5.926 ( 9.691 -5.461 -6.418) 12.843 6.104 ( 2.634 -2.187 0.750) 3.505 10.210 ( 0.514 -0.307 8.444) 8.466 10.754 ( -1.145 6.677 -2.960) 7.393 ======================= Grid point 88 (49/192) ======================= q-point: ( 0.24 -0.04 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.052 ( 1.725 4.233 -1.857) 4.934 1.161 ( 2.136 1.097 -6.741) 7.156 1.313 ( 4.640 -0.085 -1.123) 4.774 1.753 ( -4.490 0.223 2.547) 5.167 2.033 ( -4.925 4.015 1.213) 6.469 3.925 ( -23.231 -15.615 1.747) 28.046 4.173 ( -24.764 16.837 -0.168) 29.946 5.039 ( 0.781 1.710 0.686) 2.001 6.019 ( 8.840 -3.284 -3.717) 10.136 6.139 ( 5.606 -3.111 2.206) 6.780 10.226 ( 1.068 0.220 6.376) 6.469 10.849 ( -2.188 6.271 -5.438) 8.584 ======================= Grid point 89 (50/192) ======================= q-point: (-0.76 -0.04 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 982 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.152 ( -0.620 4.212 -5.945) 7.312 1.189 ( 0.794 -0.957 -4.755) 4.914 1.400 ( 3.914 0.506 0.422) 3.969 1.645 ( -3.830 -2.453 2.565) 5.222 2.024 ( -4.574 5.330 -0.731) 7.061 3.151 ( -19.951 -15.000 1.009) 24.981 4.084 ( -22.760 20.014 -1.944) 30.371 5.083 ( 0.381 1.301 -0.875) 1.614 6.119 ( 9.944 -6.442 -1.603) 11.956 6.194 ( 4.527 -1.294 2.611) 5.384 10.252 ( 1.078 0.006 5.226) 5.336 10.910 ( -3.280 5.395 -6.529) 9.083 ======================= Grid point 90 (51/192) ======================= q-point: (-0.76 -0.04 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 532 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.159 ( 0.818 -0.818 -7.417) 7.507 1.204 ( -3.312 3.312 -6.457) 7.977 1.474 ( -0.301 0.301 3.629) 3.654 1.548 ( 1.925 -1.925 1.348) 3.038 2.050 ( -5.407 5.407 -1.129) 7.730 2.759 ( -1.921 1.921 -0.988) 2.891 4.057 ( -21.019 21.019 -2.210) 29.808 5.100 ( -0.365 0.365 -1.621) 1.701 6.148 ( 9.156 -9.156 -1.413) 13.025 6.236 ( 2.319 -2.319 3.132) 4.535 10.263 ( 0.588 -0.588 4.856) 4.927 10.931 ( -4.363 4.363 -6.840) 9.212 ======================= Grid point 97 (52/192) ======================= q-point: ( 0.24 -0.04 -0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 526 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.452 ( -3.614 3.614 5.272) 7.343 0.616 ( -6.044 6.044 -0.361) 8.556 1.276 ( -8.430 8.430 12.443) 17.233 1.304 ( -2.016 2.016 0.670) 2.929 1.483 ( -5.528 5.528 4.034) 8.797 3.182 ( 0.911 -0.911 -2.046) 2.418 5.151 ( -0.520 0.520 -25.774) 25.784 5.642 ( 9.153 -9.153 -1.223) 13.002 5.993 ( -6.123 6.123 -24.755) 26.226 6.132 ( -2.647 2.647 -2.737) 4.637 10.267 ( -0.957 0.957 0.471) 1.434 10.700 ( 10.616 -10.616 47.386) 49.707 ======================= Grid point 99 (53/192) ======================= q-point: ( 0.45 -0.05 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 525 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.888 ( -0.000 0.755 0.022) 0.755 0.923 ( 0.000 1.985 -8.893) 9.112 1.081 ( 0.000 -0.299 -0.073) 0.307 1.955 ( -0.000 0.516 0.924) 1.059 2.218 ( -0.000 1.433 0.806) 1.644 4.985 ( -0.000 0.950 4.085) 4.194 5.090 ( -0.000 10.375 0.793) 10.405 5.119 ( 0.000 -10.907 -0.777) 10.934 5.210 ( 0.000 -5.137 -2.691) 5.799 6.007 ( 0.000 -1.368 -0.190) 1.381 10.313 ( -0.000 -1.343 5.411) 5.575 10.848 ( -0.000 4.891 -4.932) 6.946 ======================= Grid point 100 (54/192) ======================= q-point: (-0.55 -0.05 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.924 ( 2.992 -0.266 -1.824) 3.515 0.944 ( 0.526 -0.129 -11.255) 11.269 1.121 ( 3.477 0.640 0.199) 3.541 1.917 ( -2.288 -2.080 0.126) 3.095 2.203 ( -1.747 -0.822 -2.580) 3.222 4.546 ( -19.809 -16.172 2.718) 25.716 4.974 ( -2.709 1.542 5.023) 5.912 5.147 ( -3.754 2.352 -4.322) 6.190 5.439 ( 11.022 1.970 6.623) 13.009 5.998 ( 2.697 -1.936 2.055) 3.905 10.290 ( 0.653 -1.584 5.565) 5.823 10.958 ( -2.443 8.436 -11.857) 14.755 ======================= Grid point 101 (55/192) ======================= q-point: (-0.55 -0.05 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.944 ( 1.300 -1.747 -11.874) 12.072 0.978 ( 3.989 -1.748 -4.225) 6.068 1.231 ( 5.456 1.501 0.905) 5.730 1.791 ( -3.787 -4.431 0.316) 5.837 2.143 ( -1.794 -0.792 -6.609) 6.894 3.752 ( -24.378 -18.673 3.607) 30.919 4.942 ( -4.394 2.346 5.229) 7.222 5.111 ( -5.057 3.165 -6.776) 9.028 5.628 ( 8.362 -2.409 10.123) 13.349 6.047 ( 5.039 -0.881 3.268) 6.070 10.279 ( 1.270 -1.508 4.546) 4.955 11.069 ( -5.773 10.746 -15.614) 19.814 ======================= Grid point 102 (56/192) ======================= q-point: (-0.55 -0.05 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.918 ( 1.149 -2.996 -10.211) 10.703 1.000 ( 3.023 -2.806 -9.264) 10.140 1.386 ( 6.199 1.974 1.192) 6.614 1.615 ( -3.500 -5.309 1.388) 6.509 2.137 ( 0.450 1.388 -9.557) 9.668 3.026 ( -15.921 -8.810 0.946) 18.220 4.904 ( -5.147 3.802 4.643) 7.906 5.084 ( -4.170 3.441 -7.653) 9.370 5.689 ( 6.632 -5.520 10.151) 13.323 6.126 ( 4.450 -1.754 4.915) 6.858 10.277 ( 1.528 -1.512 3.747) 4.319 11.140 ( -9.177 11.169 -17.157) 22.435 ======================= Grid point 108 (57/192) ======================= q-point: ( 0.45 -0.05 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.818 ( -4.252 1.777 0.799) 4.677 0.927 ( -3.329 3.709 1.216) 5.131 1.244 ( 1.705 5.456 -0.453) 5.734 1.775 ( -4.422 -2.840 2.221) 5.706 2.017 ( -4.571 -1.747 6.887) 8.448 3.816 ( -19.231 -25.183 -3.260) 31.853 4.989 ( -0.661 -0.416 2.257) 2.389 5.033 ( 10.320 -13.831 -0.921) 17.281 5.828 ( 0.820 6.122 -11.231) 12.817 6.107 ( 0.203 5.341 -2.975) 6.117 10.340 ( -1.170 1.087 -0.322) 1.629 10.770 ( 4.329 -3.689 14.762) 15.820 ======================= Grid point 109 (58/192) ======================= q-point: ( 0.45 -0.05 -0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.754 ( -4.198 0.361 6.884) 8.071 0.902 ( -4.713 2.886 1.147) 5.644 1.395 ( 1.592 5.815 0.013) 6.029 1.630 ( -5.017 -2.058 -0.272) 5.429 1.952 ( -1.734 1.974 10.319) 10.648 3.044 ( -8.562 -18.214 -0.958) 20.149 4.966 ( 9.604 -10.749 4.760) 15.181 4.982 ( 1.742 -2.900 -3.997) 5.237 5.883 ( -2.361 2.910 -10.690) 11.328 6.217 ( -1.241 5.001 -4.721) 6.989 10.337 ( -1.743 1.618 -1.541) 2.834 10.787 ( 6.530 -5.830 19.663) 21.524 ======================= Grid point 113 (59/192) ======================= q-point: (-0.34 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 533 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.674 ( 0.000 -5.351 -2.880) 6.077 0.768 ( 0.000 -3.387 -3.403) 4.802 1.148 ( -0.000 1.449 0.375) 1.496 1.714 ( 0.000 -7.357 -5.117) 8.962 1.908 ( 0.000 -8.254 -10.073) 13.023 4.063 ( 0.000 -19.793 -0.206) 19.794 4.846 ( -0.000 -6.444 14.284) 15.671 5.540 ( -0.000 4.086 14.787) 15.342 5.716 ( -0.000 6.470 3.136) 7.190 5.931 ( 0.000 -3.526 5.671) 6.678 10.283 ( 0.000 -2.023 2.759) 3.421 11.061 ( 0.000 14.446 -28.989) 32.389 ======================= Grid point 114 (60/192) ======================= q-point: (-0.34 -0.06 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.596 ( 2.126 -4.454 -6.482) 8.147 0.705 ( 1.448 -5.257 -4.473) 7.053 1.215 ( 3.850 1.396 0.157) 4.098 1.550 ( -0.577 -8.252 -4.166) 9.262 1.759 ( 2.024 -7.722 -15.746) 17.653 3.514 ( -14.686 -16.850 2.195) 22.460 4.728 ( 7.223 -12.367 20.346) 24.881 5.567 ( -3.003 3.510 11.802) 12.674 5.730 ( -2.795 -0.745 7.232) 7.789 5.992 ( 6.116 0.489 3.692) 7.161 10.252 ( 0.685 -1.722 2.289) 2.945 11.353 ( -7.689 21.230 -34.986) 41.640 ======================= Grid point 115 (61/192) ======================= q-point: (-0.34 -0.06 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 533 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.585 ( 2.989 -2.989 -8.966) 9.913 0.636 ( 4.274 -4.274 -4.774) 7.702 1.316 ( 2.069 -2.069 -0.317) 2.943 1.413 ( 3.889 -3.889 -1.891) 5.816 1.711 ( 5.535 -5.535 -19.681) 21.180 3.131 ( -1.016 1.016 3.411) 3.702 4.671 ( 12.579 -12.579 21.092) 27.592 5.572 ( -4.324 4.324 9.452) 11.258 5.689 ( 0.819 -0.819 7.978) 8.062 6.064 ( 2.541 -2.541 4.515) 5.771 10.242 ( 1.223 -1.223 1.903) 2.572 11.503 ( -18.584 18.584 -36.195) 44.730 ======================= Grid point 119 (62/192) ======================= q-point: (-0.34 -0.06 0.49) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 982 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.891 ( 3.126 1.616 2.447) 4.287 0.979 ( 2.050 4.361 -0.039) 4.819 1.215 ( -1.133 5.165 0.465) 5.308 1.843 ( 2.463 -3.582 -1.644) 4.647 2.094 ( 3.241 -3.322 -3.728) 5.953 4.184 ( 17.541 -23.613 3.698) 29.646 4.790 ( -12.664 -18.464 -3.568) 22.672 5.025 ( 1.506 0.556 -1.724) 2.356 5.793 ( -2.537 10.001 7.493) 12.752 6.100 ( -0.509 4.013 1.171) 4.211 10.349 ( -0.223 0.978 -3.519) 3.659 10.735 ( 0.618 -2.560 -3.595) 4.456 ======================= Grid point 120 (63/192) ======================= q-point: (-0.34 -0.06 0.56) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.972 ( 1.719 1.655 4.629) 5.208 1.090 ( 0.713 3.579 0.980) 3.778 1.304 ( -0.257 5.258 0.166) 5.267 1.785 ( 0.006 -4.451 -0.865) 4.534 2.053 ( 1.525 -5.042 -0.713) 5.316 3.958 ( -7.083 -22.742 -1.314) 23.856 4.168 ( 7.621 -25.791 0.279) 26.895 5.052 ( 0.796 0.037 -0.493) 0.937 5.965 ( -1.415 10.598 1.765) 10.836 6.166 ( -1.139 4.499 -0.743) 4.700 10.360 ( -0.966 1.474 -6.381) 6.620 10.731 ( 3.407 -2.526 5.803) 7.187 ======================= Grid point 121 (64/192) ======================= q-point: ( 0.66 -0.06 -0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 982 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.013 ( -0.375 0.684 7.168) 7.210 1.119 ( -1.365 -0.021 3.069) 3.359 1.415 ( 1.575 4.832 -0.961) 5.172 1.683 ( -2.215 -3.716 -1.486) 4.574 1.996 ( 3.161 -4.163 2.411) 5.757 3.174 ( -16.987 -21.423 -1.376) 27.375 4.029 ( 20.034 -23.381 4.041) 31.055 5.062 ( 0.194 0.082 1.324) 1.341 6.094 ( -5.678 8.890 0.979) 10.594 6.250 ( 0.511 4.637 -3.503) 5.834 10.371 ( -1.262 1.733 -6.727) 7.060 10.752 ( 3.835 -2.908 9.830) 10.945 ======================= Grid point 122 (65/192) ======================= q-point: ( 0.66 -0.06 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 525 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.990 ( -0.776 0.776 10.512) 10.569 1.097 ( 0.192 -0.192 4.211) 4.220 1.539 ( 0.748 -0.748 -3.396) 3.557 1.564 ( -1.783 1.783 -0.260) 2.534 2.011 ( 4.123 -4.123 3.359) 6.729 2.736 ( 1.490 -1.490 1.448) 2.556 3.997 ( 21.431 -21.431 4.360) 30.619 5.064 ( -0.077 0.077 1.995) 1.998 6.118 ( -7.433 7.433 1.640) 10.639 6.312 ( -2.218 2.218 -4.878) 5.799 10.376 ( -1.583 1.583 -6.616) 6.985 10.762 ( 3.458 -3.458 10.901) 11.947 ======================= Grid point 127 (66/192) ======================= q-point: (-0.14 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 525 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.263 ( 0.000 -5.606 -7.233) 9.151 0.314 ( 0.000 -8.826 -6.878) 11.189 0.831 ( 0.000 -9.159 -32.989) 34.237 1.203 ( -0.000 0.404 -0.476) 0.625 1.269 ( 0.000 -5.901 -0.909) 5.971 3.125 ( 0.000 -8.116 0.010) 8.116 4.223 ( 0.000 -67.946 78.064) 103.493 5.608 ( 0.000 -4.267 5.014) 6.584 6.000 ( -0.000 1.811 2.544) 3.123 6.003 ( -0.000 1.528 2.737) 3.135 10.217 ( 0.000 -0.854 0.730) 1.124 11.982 ( -0.000 62.559 -68.386) 92.684 ======================= Grid point 130 (67/192) ======================= q-point: (-0.14 -0.06 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.562 ( 7.193 -0.654 -2.624) 7.685 0.741 ( 6.489 4.473 1.504) 8.023 1.305 ( -0.920 5.317 -0.428) 5.413 1.444 ( 7.956 5.161 -8.138) 12.496 1.624 ( 7.967 1.882 -4.846) 9.514 3.254 ( 8.406 -14.774 1.763) 17.089 5.129 ( -2.394 -1.881 15.054) 15.359 5.451 ( -10.272 -11.837 0.213) 15.674 6.069 ( 1.559 1.892 17.989) 18.156 6.167 ( 0.976 4.921 3.021) 5.856 10.275 ( -0.482 -0.220 -6.251) 6.274 10.557 ( -3.530 -3.056 -26.404) 26.813 ======================= Grid point 131 (68/192) ======================= q-point: (-0.14 -0.06 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.665 ( 7.313 -3.359 -3.054) 8.608 0.939 ( 5.194 3.939 3.518) 7.408 1.390 ( -1.115 5.346 -0.399) 5.476 1.626 ( 4.301 1.331 -0.623) 4.545 1.783 ( 4.069 1.549 -7.300) 8.500 3.059 ( 8.388 -19.971 0.602) 21.670 4.911 ( -13.553 -15.046 -1.524) 20.307 5.057 ( -3.160 -3.253 3.943) 6.010 6.058 ( -1.112 -1.161 7.801) 7.965 6.288 ( 0.737 5.501 2.768) 6.202 10.237 ( -1.054 -0.612 -12.387) 12.447 10.565 ( 3.022 1.220 -2.907) 4.367 ======================= Grid point 132 (69/192) ======================= q-point: (-0.14 -0.06 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.720 ( 8.429 -6.494 -3.903) 11.334 1.096 ( 3.860 3.049 4.854) 6.911 1.467 ( -1.470 5.005 -0.395) 5.231 1.678 ( 1.622 -1.457 1.265) 2.521 1.829 ( 0.303 -1.057 -6.714) 6.803 2.877 ( 12.110 -17.888 -0.396) 21.605 4.225 ( -18.821 -20.783 -3.978) 28.320 5.017 ( 0.459 0.377 0.440) 0.739 6.051 ( 1.424 1.059 2.019) 2.688 6.401 ( -0.048 5.121 2.713) 5.795 10.230 ( 0.292 0.478 -9.620) 9.637 10.661 ( 3.425 1.591 2.910) 4.768 ======================= Grid point 133 (70/192) ======================= q-point: (-0.14 -0.06 0.49) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.752 ( 9.356 -7.961 -4.201) 12.983 1.197 ( 1.479 1.262 5.400) 5.739 1.523 ( -2.284 4.307 -0.204) 4.879 1.658 ( 0.651 -2.105 0.526) 2.265 1.778 ( 0.003 -3.571 -4.625) 5.843 2.833 ( 13.862 -13.470 0.021) 19.328 3.416 ( -19.371 -21.287 -3.170) 28.955 5.058 ( 1.274 1.314 0.684) 1.954 6.156 ( 3.719 3.610 -1.431) 5.376 6.479 ( -1.278 4.142 2.685) 5.099 10.255 ( 0.680 0.849 -7.651) 7.728 10.748 ( 2.569 1.009 4.921) 5.642 ======================= Grid point 134 (71/192) ======================= q-point: (-0.14 -0.06 0.56) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.772 ( 9.124 -8.540 -3.921) 13.099 1.194 ( -1.053 -0.881 7.051) 7.183 1.555 ( -2.279 3.707 -0.954) 4.454 1.629 ( -1.097 -0.547 -1.309) 1.793 1.734 ( 4.059 -4.413 -1.448) 6.168 2.780 ( -9.120 -10.513 -1.028) 13.955 2.854 ( 12.775 -11.897 0.829) 17.476 5.096 ( 0.438 0.610 1.837) 1.984 6.281 ( 1.837 2.200 -2.979) 4.134 6.514 ( -2.367 3.198 2.839) 4.888 10.279 ( 0.248 0.455 -6.790) 6.810 10.796 ( 1.311 -0.028 5.665) 5.815 ======================= Grid point 141 (72/192) ======================= q-point: ( 0.07 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 339 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.446 ( -0.000 10.776 0.000) 10.776 0.452 ( -0.000 9.137 0.000) 9.137 0.780 ( -0.000 18.583 0.000) 18.583 1.187 ( 0.000 -0.720 -0.000) 0.720 1.409 ( -0.000 9.023 0.000) 9.023 3.351 ( -0.000 14.632 0.000) 14.632 5.494 ( 0.000 -5.086 -0.000) 5.086 5.964 ( 0.000 -3.949 -0.000) 3.949 5.982 ( 0.000 -3.253 -0.000) 3.253 6.388 ( 0.000 -1.373 -0.000) 1.373 10.045 ( -0.000 0.509 0.000) 0.509 10.275 ( -0.000 3.279 0.000) 3.279 ======================= Grid point 142 (73/192) ======================= q-point: ( 0.07 -0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.590 ( -1.649 8.158 0.000) 8.323 0.677 ( 2.798 9.254 -0.000) 9.667 1.187 ( 6.407 13.526 -0.000) 14.967 1.210 ( 3.817 -1.133 -0.000) 3.982 1.592 ( -0.335 9.446 0.000) 9.452 3.552 ( -12.089 16.493 0.000) 20.449 5.355 ( -2.397 -6.416 0.000) 6.849 5.681 ( -11.215 -8.157 0.000) 13.868 6.057 ( 7.750 -2.436 -0.000) 8.124 6.339 ( -1.383 -3.314 0.000) 3.591 10.058 ( 0.148 0.716 0.000) 0.732 10.372 ( 1.315 5.106 -0.000) 5.273 ======================= Grid point 143 (74/192) ======================= q-point: ( 0.07 -0.07 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 594 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.714 ( -2.010 8.044 0.000) 8.292 0.903 ( 3.246 7.596 -0.000) 8.260 1.278 ( 5.491 -1.491 -0.000) 5.690 1.507 ( 4.916 7.230 -0.000) 8.743 1.745 ( -1.588 7.724 0.000) 7.886 3.516 ( -23.399 16.378 0.000) 28.561 5.170 ( -3.404 -5.836 0.000) 6.756 5.218 ( -15.588 -12.332 0.000) 19.876 6.174 ( 8.338 -2.011 -0.000) 8.577 6.209 ( -3.610 -3.933 0.000) 5.339 10.080 ( 0.404 0.968 -0.000) 1.049 10.513 ( 1.711 5.939 -0.000) 6.180 ======================= Grid point 144 (75/192) ======================= q-point: ( 0.07 -0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.819 ( -4.211 8.719 0.000) 9.683 1.094 ( 2.779 5.701 -0.000) 6.342 1.358 ( 5.674 -1.626 -0.000) 5.902 1.657 ( 1.687 1.735 -0.000) 2.420 1.824 ( -3.534 5.435 0.000) 6.483 3.345 ( -27.741 19.083 0.000) 33.671 4.588 ( -19.935 -16.456 0.000) 25.850 5.036 ( -1.307 -2.187 0.000) 2.547 6.092 ( -1.969 -1.349 0.000) 2.387 6.294 ( 8.160 -2.420 -0.000) 8.512 10.114 ( 0.839 1.288 -0.000) 1.537 10.658 ( 1.310 5.584 0.000) 5.736 ======================= Grid point 145 (76/192) ======================= q-point: ( 0.07 -0.07 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 594 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.891 ( -6.996 10.008 0.000) 12.211 1.225 ( 1.737 2.995 -0.000) 3.462 1.431 ( 4.895 -1.712 -0.000) 5.186 1.666 ( -0.466 -1.260 0.000) 1.343 1.829 ( -5.187 4.262 0.000) 6.713 3.224 ( -25.149 21.772 0.000) 33.264 3.814 ( -22.556 -18.902 0.000) 29.428 5.035 ( 1.389 1.095 -0.000) 1.769 6.097 ( 1.628 2.032 -0.000) 2.604 6.390 ( 7.357 -3.422 -0.000) 8.114 10.160 ( 1.093 1.351 -0.000) 1.738 10.776 ( 0.570 4.483 0.000) 4.519 ======================= Grid point 146 (77/192) ======================= q-point: ( 0.07 -0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.938 ( -9.156 10.920 0.000) 14.251 1.270 ( 0.080 -0.260 -0.000) 0.272 1.478 ( 3.478 -1.843 -0.000) 3.936 1.618 ( -0.525 -1.996 0.000) 2.064 1.815 ( -5.177 5.337 0.000) 7.435 3.054 ( -18.129 -14.650 0.000) 23.309 3.198 ( -21.707 21.700 0.000) 30.693 5.092 ( 1.488 1.055 -0.000) 1.824 6.201 ( 3.117 2.445 -0.000) 3.961 6.446 ( 6.356 -4.524 -0.000) 7.801 10.202 ( 0.786 0.870 -0.000) 1.172 10.852 ( -0.399 3.059 0.000) 3.085 ======================= Grid point 147 (78/192) ======================= q-point: ( 0.07 0.93 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 318 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.957 ( -10.653 10.653 0.000) 15.066 1.254 ( 0.291 -0.291 -0.000) 0.412 1.494 ( 2.367 -2.367 -0.000) 3.347 1.589 ( 0.966 -0.966 -0.000) 1.366 1.827 ( -5.674 5.674 0.000) 8.024 2.697 ( -1.427 1.427 0.000) 2.018 3.201 ( -20.775 20.775 0.000) 29.380 5.118 ( 0.264 -0.264 -0.000) 0.373 6.264 ( 0.666 -0.666 -0.000) 0.942 6.464 ( 5.452 -5.452 -0.000) 7.711 10.219 ( -0.007 0.007 0.000) 0.010 10.879 ( -1.630 1.630 0.000) 2.305 ======================= Grid point 156 (79/192) ======================= q-point: ( 0.28 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 525 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.792 ( -0.000 3.050 1.167) 3.266 0.903 ( -0.000 7.793 -9.526) 12.308 1.125 ( 0.000 -1.280 -0.127) 1.286 1.732 ( -0.000 8.192 7.082) 10.829 1.966 ( -0.000 7.617 3.047) 8.204 4.439 ( -0.000 18.739 0.219) 18.740 5.039 ( 0.000 -4.000 -6.386) 7.535 5.579 ( 0.000 -7.611 -3.714) 8.468 5.604 ( 0.000 -9.365 -1.476) 9.480 6.126 ( 0.000 -1.277 -7.415) 7.524 10.224 ( -0.000 -1.682 11.025) 11.152 10.648 ( -0.000 5.845 3.439) 6.782 ======================= Grid point 157 (80/192) ======================= q-point: ( 0.28 -0.08 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.873 ( 2.627 2.616 0.587) 3.753 1.045 ( 0.404 5.443 -10.130) 11.507 1.140 ( 3.457 -0.471 -0.941) 3.613 1.843 ( -1.838 4.631 3.865) 6.305 2.080 ( -1.765 5.622 2.948) 6.588 4.625 ( -14.706 15.416 -1.573) 21.363 4.981 ( -0.421 -1.532 -0.280) 1.613 5.096 ( -15.702 -11.810 1.434) 19.700 5.692 ( 13.520 -8.182 -4.283) 16.373 6.083 ( 0.280 -2.600 -2.030) 3.310 10.202 ( 0.253 -0.672 8.569) 8.599 10.776 ( -0.935 7.629 -2.391) 8.049 ======================= Grid point 158 (81/192) ======================= q-point: ( 0.28 -0.08 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.991 ( 3.981 2.693 -0.379) 4.821 1.124 ( 1.616 1.304 -7.190) 7.484 1.228 ( 3.830 1.168 -3.902) 5.591 1.840 ( -4.039 1.059 2.343) 4.788 2.118 ( -3.671 3.944 1.424) 5.573 4.371 ( -22.051 -13.264 0.909) 25.749 4.604 ( -18.560 9.768 1.310) 21.015 5.030 ( -0.028 3.097 1.240) 3.336 5.798 ( 13.074 -7.518 -3.584) 15.501 6.064 ( 2.607 -1.953 1.495) 3.584 10.207 ( 0.851 -0.013 6.262) 6.320 10.897 ( -2.530 8.024 -5.404) 10.000 ======================= Grid point 159 (82/192) ======================= q-point: (-0.72 -0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.124 ( 3.685 2.870 -2.684) 5.387 1.163 ( 1.107 -0.344 -7.147) 7.241 1.319 ( 4.086 0.425 -1.929) 4.538 1.737 ( -5.161 -1.951 2.260) 5.962 2.112 ( -4.300 4.113 -1.023) 6.037 3.582 ( -23.451 -17.717 2.219) 29.475 4.491 ( -18.163 13.928 -0.457) 22.893 5.084 ( -0.827 2.981 -0.684) 3.168 5.899 ( 12.399 -8.205 -0.869) 14.894 6.106 ( 4.349 -0.909 2.454) 5.076 10.229 ( 1.173 0.031 4.759) 4.901 10.985 ( -4.301 7.771 -6.876) 11.232 ======================= Grid point 160 (83/192) ======================= q-point: (-0.72 -0.08 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.148 ( 0.524 -1.941 -7.233) 7.507 1.228 ( 0.803 2.215 -8.157) 8.490 1.424 ( 4.575 2.113 2.163) 5.484 1.580 ( -4.286 -4.166 2.777) 6.591 2.136 ( -3.461 5.888 -2.452) 7.257 2.913 ( -13.435 -8.641 -0.459) 15.981 4.433 ( -17.007 15.402 -0.938) 22.965 5.112 ( -1.116 1.806 -2.168) 3.034 5.951 ( 11.021 -9.855 0.239) 14.786 6.172 ( 4.047 -1.777 3.092) 5.394 10.248 ( 0.955 -0.413 4.028) 4.160 11.031 ( -5.883 7.072 -7.463) 11.845 ======================= Grid point 170 (84/192) ======================= q-point: (-0.51 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 533 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.892 ( 0.000 -0.313 -1.655) 1.684 0.941 ( 0.000 -0.148 -12.418) 12.419 1.084 ( -0.000 0.679 0.632) 0.928 1.940 ( 0.000 -2.101 0.062) 2.102 2.220 ( 0.000 -1.070 -2.580) 2.793 4.807 ( 0.000 -17.065 -0.661) 17.077 4.972 ( 0.000 -3.380 1.308) 3.624 5.144 ( -0.000 -0.688 9.120) 9.146 5.335 ( -0.000 10.845 1.769) 10.988 5.970 ( 0.000 -2.366 1.957) 3.071 10.283 ( -0.000 -1.624 5.542) 5.775 10.983 ( -0.000 8.908 -12.110) 15.033 ======================= Grid point 171 (85/192) ======================= q-point: (-0.51 -0.09 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.907 ( 2.875 -1.436 -3.377) 4.662 0.925 ( 0.689 -1.781 -14.017) 14.146 1.141 ( 3.475 1.296 0.963) 3.832 1.851 ( -2.156 -4.767 -0.068) 5.232 2.172 ( -1.035 -2.184 -6.869) 7.282 4.201 ( -20.381 -18.770 3.033) 27.873 4.934 ( 4.073 -5.756 1.579) 7.226 5.187 ( -0.589 2.613 7.629) 8.085 5.518 ( 1.682 4.788 6.874) 8.544 5.960 ( 3.677 -1.822 2.653) 4.886 10.259 ( 0.683 -1.475 4.356) 4.649 11.164 ( -3.621 12.735 -16.690) 21.303 ======================= Grid point 172 (86/192) ======================= q-point: (-0.51 -0.09 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 982 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.894 ( 1.251 -3.202 -11.503) 12.006 0.935 ( 3.516 -2.757 -8.068) 9.223 1.265 ( 5.821 1.923 1.345) 6.276 1.682 ( -3.134 -6.599 0.604) 7.330 2.128 ( 0.323 -0.725 -11.192) 11.220 3.405 ( -21.631 -16.120 3.111) 27.156 4.898 ( 4.274 -6.081 1.643) 7.612 5.203 ( -5.368 5.228 3.232) 8.160 5.586 ( 2.937 -1.691 10.364) 10.904 6.032 ( 5.069 -0.759 4.023) 6.516 10.251 ( 1.144 -1.298 3.164) 3.606 11.319 ( -8.697 14.837 -18.870) 25.531 ======================= Grid point 173 (87/192) ======================= q-point: (-0.51 -0.09 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 525 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.864 ( 2.374 -2.374 -10.007) 10.555 0.939 ( 3.369 -3.369 -11.416) 12.370 1.396 ( 2.276 -2.276 1.037) 3.382 1.530 ( 1.947 -1.947 1.438) 3.106 2.145 ( 0.769 -0.769 -13.198) 13.243 2.970 ( -3.475 3.475 1.991) 5.302 4.877 ( 5.269 -5.269 1.510) 7.603 5.198 ( -6.461 6.461 1.552) 9.268 5.595 ( 3.635 -3.635 10.919) 12.069 6.081 ( 2.883 -2.883 5.065) 6.502 10.250 ( 1.259 -1.259 2.699) 3.234 11.383 ( -13.346 13.346 -19.414) 27.077 ======================= Grid point 179 (88/192) ======================= q-point: ( 0.49 -0.09 -0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.844 ( -4.581 0.463 3.076) 5.537 0.989 ( -4.063 2.532 0.642) 4.830 1.358 ( 2.013 6.007 -0.355) 6.345 1.716 ( -3.559 -3.129 0.328) 4.750 1.983 ( -1.654 -1.568 7.190) 7.542 3.311 ( -17.628 -25.139 -1.530) 30.742 4.697 ( 14.797 -18.367 4.214) 23.960 5.008 ( -1.355 0.617 0.759) 1.671 5.926 ( -2.058 4.206 -7.202) 8.591 6.223 ( 0.588 6.140 -3.706) 7.196 10.365 ( -0.975 1.406 1.162) 2.068 10.699 ( 2.469 -3.300 10.555) 11.331 ======================= Grid point 180 (89/192) ======================= q-point: ( 0.49 -0.09 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 533 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.761 ( -1.266 1.266 9.273) 9.445 0.964 ( -3.469 3.469 0.090) 4.907 1.483 ( -2.071 2.071 0.632) 2.997 1.607 ( -0.551 0.551 -2.078) 2.220 1.980 ( -0.256 0.256 8.857) 8.864 2.811 ( 4.242 -4.242 0.873) 6.063 4.660 ( 16.743 -16.743 4.172) 24.043 5.000 ( -1.084 1.084 0.598) 1.646 5.939 ( -2.987 2.987 -6.341) 7.619 6.297 ( -3.064 3.064 -4.955) 6.582 10.369 ( -1.524 1.524 0.290) 2.175 10.692 ( 3.653 -3.653 13.064) 14.048 ======================= Grid point 184 (90/192) ======================= q-point: (-0.31 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 525 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.574 ( 0.000 -4.662 -6.777) 8.226 0.689 ( 0.000 -4.669 -4.803) 6.699 1.175 ( -0.000 1.242 0.218) 1.261 1.556 ( 0.000 -8.539 -5.499) 10.156 1.740 ( 0.000 -8.726 -15.368) 17.673 3.683 ( 0.000 -18.591 -0.139) 18.592 4.637 ( 0.000 -16.090 25.840) 30.441 5.577 ( -0.000 -0.626 15.865) 15.877 5.823 ( -0.000 4.500 3.762) 5.865 5.885 ( -0.000 -0.526 2.559) 2.612 10.245 ( 0.000 -1.700 2.222) 2.797 11.433 ( -0.000 23.782 -35.729) 42.921 ======================= Grid point 185 (91/192) ======================= q-point: (-0.31 -0.09 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.522 ( 2.641 -2.976 -9.375) 10.184 0.592 ( 0.818 -5.966 -6.750) 9.046 1.238 ( 3.981 0.948 -0.114) 4.093 1.390 ( -0.034 -7.754 -3.146) 8.368 1.616 ( 3.695 -6.597 -22.610) 23.841 3.233 ( -8.311 -11.258 2.309) 14.183 4.378 ( 15.871 -23.561 28.108) 39.964 5.560 ( 2.232 -2.729 12.683) 13.164 5.776 ( -6.586 4.450 2.744) 8.409 5.998 ( 4.239 -0.146 4.212) 5.978 10.224 ( 0.602 -1.090 1.421) 1.889 11.840 ( -14.162 27.811 -35.691) 47.411 ======================= Grid point 190 (92/192) ======================= q-point: (-0.31 -0.09 0.52) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.923 ( 3.284 1.301 0.912) 3.648 1.056 ( 2.706 3.109 0.017) 4.122 1.322 ( -1.511 5.596 0.412) 5.811 1.768 ( 1.766 -3.864 -0.819) 4.326 2.019 ( 1.928 -4.262 -3.890) 6.084 3.690 ( 20.044 -26.121 2.962) 33.058 4.390 ( -16.345 -22.055 -5.118) 27.924 5.033 ( 1.114 0.360 -1.397) 1.823 5.961 ( 1.355 7.260 4.306) 8.549 6.198 ( -1.794 5.836 1.772) 6.358 10.372 ( -0.196 1.325 -4.778) 4.962 10.687 ( 1.030 -2.257 -1.096) 2.712 ======================= Grid point 191 (93/192) ======================= q-point: (-0.31 -0.09 0.59) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.994 ( 2.278 0.301 2.540) 3.425 1.129 ( 0.577 0.099 1.660) 1.760 1.403 ( -0.408 4.779 -0.049) 4.797 1.709 ( -0.454 -3.117 -0.809) 3.252 1.949 ( 1.632 -5.422 -0.693) 5.704 3.513 ( -9.461 -22.376 -1.618) 24.348 3.646 ( 11.236 -26.640 0.953) 28.928 5.054 ( 0.539 0.242 0.123) 0.603 6.148 ( 1.188 8.045 -0.311) 8.138 6.261 ( -2.599 5.208 0.843) 5.881 10.390 ( -0.756 1.547 -7.332) 7.532 10.690 ( 2.569 -1.682 6.709) 7.378 ======================= Grid point 192 (94/192) ======================= q-point: ( 0.69 -0.09 -0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.013 ( -0.605 -0.580 7.900) 7.944 1.084 ( 0.639 -3.362 1.864) 3.897 1.498 ( 1.419 3.592 -1.729) 4.231 1.628 ( -2.896 -1.784 -1.163) 3.594 1.917 ( 4.822 -4.064 1.814) 6.562 2.832 ( -10.405 -12.688 -0.080) 16.409 3.569 ( 21.946 -23.187 3.857) 32.158 5.064 ( 0.092 0.141 1.365) 1.375 6.251 ( -5.820 7.128 3.078) 9.704 6.329 ( 0.290 3.207 -4.304) 5.375 10.402 ( -1.106 1.451 -7.659) 7.874 10.705 ( 2.365 -1.863 9.466) 9.934 ======================= Grid point 198 (95/192) ======================= q-point: (-0.10 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.202 ( 0.000 0.000 -11.410) 11.410 0.202 ( 0.000 0.000 -11.410) 11.410 0.741 ( 0.000 0.000 -40.317) 40.317 1.207 ( 0.000 0.000 -0.503) 0.503 1.207 ( 0.000 0.000 -0.503) 0.503 3.044 ( -0.000 -0.000 0.033) 0.033 3.044 ( -0.000 -0.000 0.033) 0.033 5.573 ( -0.000 -0.000 3.118) 3.118 6.018 ( -0.000 -0.000 2.798) 2.798 6.018 ( -0.000 -0.000 2.798) 2.798 10.209 ( -0.000 -0.000 0.551) 0.551 12.928 ( 0.000 0.000 -1.833) 1.833 ======================= Grid point 201 (96/192) ======================= q-point: (-0.10 -0.10 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 525 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.568 ( 2.220 2.220 -4.737) 5.683 0.836 ( 5.160 5.160 2.483) 7.708 1.386 ( 2.118 2.118 -0.730) 3.083 1.534 ( 4.577 4.577 -1.140) 6.573 1.696 ( 4.819 4.819 -8.207) 10.668 3.036 ( -5.977 -5.977 1.169) 8.533 5.077 ( -3.668 -3.668 8.693) 10.123 5.212 ( -12.214 -12.214 -0.344) 17.277 6.078 ( -0.623 -0.623 12.368) 12.399 6.249 ( 3.181 3.181 2.955) 5.383 10.261 ( -1.185 -1.185 -11.541) 11.662 10.529 ( 0.335 0.335 -11.779) 11.788 ======================= Grid point 202 (97/192) ======================= q-point: (-0.10 -0.10 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 526 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.623 ( 0.669 0.669 -5.523) 5.604 1.018 ( 4.103 4.103 4.228) 7.180 1.468 ( 2.009 2.009 -0.801) 2.952 1.644 ( 1.215 1.215 2.248) 2.830 1.821 ( 1.327 1.327 -8.080) 8.296 2.799 ( -5.004 -5.004 -0.493) 7.094 4.584 ( -17.716 -17.716 -3.346) 25.277 5.021 ( -0.948 -0.948 2.000) 2.407 6.041 ( -0.356 -0.356 4.353) 4.382 6.372 ( 2.973 2.973 2.963) 5.144 10.229 ( -0.194 -0.194 -11.300) 11.303 10.602 ( 2.549 2.549 0.732) 3.679 ======================= Grid point 203 (98/192) ======================= q-point: (-0.10 -0.10 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 525 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.640 ( 0.463 0.463 -6.444) 6.477 1.154 ( 2.714 2.714 5.104) 6.386 1.541 ( 1.655 1.655 -0.874) 2.498 1.645 ( -0.836 -0.836 2.570) 2.829 1.806 ( -1.740 -1.740 -6.740) 7.175 2.691 ( -0.585 -0.585 -0.735) 1.107 3.814 ( -20.955 -20.955 -3.898) 29.890 5.033 ( 1.197 1.197 0.280) 1.716 6.089 ( 2.839 2.839 -0.052) 4.015 6.472 ( 2.039 2.039 2.795) 4.016 10.242 ( 0.694 0.694 -8.639) 8.694 10.700 ( 2.263 2.263 4.068) 5.176 ======================= Grid point 204 (99/192) ======================= q-point: (-0.10 -0.10 0.53) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 526 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.662 ( 0.543 0.543 -6.158) 6.206 1.208 ( -0.163 -0.163 6.084) 6.088 1.593 ( 0.951 0.951 -0.900) 1.618 1.616 ( -0.193 -0.193 1.300) 1.329 1.719 ( -2.215 -2.215 -4.451) 5.443 2.712 ( 1.021 1.021 0.204) 1.458 3.038 ( -16.787 -16.787 -2.154) 23.838 5.082 ( 1.015 1.015 1.410) 2.012 6.227 ( 3.454 3.454 -2.490) 5.483 6.529 ( 0.906 0.906 2.818) 3.095 10.270 ( 0.635 0.635 -7.243) 7.298 10.771 ( 1.279 1.279 5.331) 5.629 ======================= Grid point 205 (100/192) ======================= q-point: (-0.10 -0.10 -0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 286 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.674 ( 0.000 0.000 -5.785) 5.785 1.183 ( 0.000 0.000 7.627) 7.627 1.612 ( 0.000 0.000 -0.901) 0.901 1.624 ( 0.000 0.000 -1.227) 1.227 1.669 ( 0.000 0.000 -1.769) 1.769 2.675 ( 0.000 0.000 -0.803) 0.803 2.736 ( 0.000 0.000 0.737) 0.737 5.102 ( 0.000 0.000 2.082) 2.082 6.303 ( 0.000 0.000 -3.176) 3.176 6.546 ( 0.000 0.000 2.907) 2.907 10.284 ( 0.000 0.000 -6.819) 6.819 10.796 ( 0.000 0.000 5.678) 5.678 ======================= Grid point 213 (101/192) ======================= q-point: ( 0.11 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.603 ( -0.000 6.401 0.000) 6.401 0.648 ( -0.000 9.956 0.000) 9.956 1.122 ( -0.000 16.335 0.000) 16.335 1.170 ( 0.000 -0.992 -0.000) 0.992 1.596 ( -0.000 9.763 0.000) 9.763 3.680 ( -0.000 18.531 0.000) 18.531 5.379 ( 0.000 -6.531 -0.000) 6.531 5.871 ( 0.000 -5.509 -0.000) 5.509 5.901 ( 0.000 -5.091 -0.000) 5.091 6.350 ( 0.000 -2.576 -0.000) 2.576 10.057 ( -0.000 0.726 0.000) 0.726 10.359 ( -0.000 5.287 0.000) 5.287 ======================= Grid point 214 (102/192) ======================= q-point: ( 0.11 -0.11 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.721 ( 0.834 5.338 0.000) 5.403 0.853 ( 1.733 8.773 0.000) 8.943 1.186 ( 3.586 -1.289 -0.000) 3.811 1.437 ( 2.254 11.812 0.000) 12.025 1.771 ( -0.947 8.624 0.000) 8.676 3.906 ( -14.953 19.265 0.000) 24.387 5.224 ( -2.008 -6.758 0.000) 7.050 5.508 ( -13.977 -9.571 0.000) 16.940 5.989 ( 10.437 -4.512 -0.000) 11.370 6.267 ( -2.113 -3.968 0.000) 4.495 10.074 ( 0.161 0.906 0.000) 0.920 10.489 ( 0.815 6.794 0.000) 6.843 ======================= Grid point 215 (103/192) ======================= q-point: ( 0.11 -0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.845 ( 1.034 5.315 0.000) 5.415 1.046 ( 1.978 6.957 -0.000) 7.233 1.249 ( 5.278 -1.355 -0.000) 5.450 1.640 ( 0.109 6.294 0.000) 6.294 1.886 ( -2.657 6.551 0.000) 7.069 3.883 ( -25.495 20.246 0.000) 32.556 4.963 ( -18.369 -13.743 0.000) 22.941 5.068 ( -1.749 -4.354 0.000) 4.693 6.110 ( 10.636 -4.532 -0.000) 11.561 6.140 ( -2.635 -3.092 0.000) 4.062 10.101 ( 0.521 1.148 -0.000) 1.260 10.641 ( 0.531 6.997 0.000) 7.017 ======================= Grid point 216 (104/192) ======================= q-point: ( 0.11 -0.11 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.963 ( -0.442 6.055 0.000) 6.071 1.191 ( 1.699 3.945 -0.000) 4.295 1.331 ( 5.113 -0.839 -0.000) 5.182 1.693 ( -2.335 1.849 0.000) 2.979 1.925 ( -4.528 4.919 0.000) 6.686 3.760 ( -28.181 22.184 0.000) 35.865 4.255 ( -22.282 -17.451 0.000) 28.303 5.015 ( 0.658 -0.077 -0.000) 0.662 6.080 ( 0.175 -0.037 -0.000) 0.179 6.219 ( 10.115 -5.277 -0.000) 11.409 10.140 ( 0.951 1.327 -0.000) 1.632 10.774 ( -0.286 6.190 0.000) 6.196 ======================= Grid point 217 (105/192) ======================= q-point: ( 0.11 -0.11 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.062 ( -3.116 7.614 0.000) 8.227 1.261 ( 0.858 0.492 -0.000) 0.989 1.407 ( 3.797 -0.615 -0.000) 3.846 1.645 ( -2.597 -1.131 0.000) 2.832 1.919 ( -5.366 5.064 0.000) 7.378 3.455 ( -22.330 -17.502 0.000) 28.372 3.674 ( -25.946 23.209 0.000) 34.812 5.061 ( 1.629 1.452 -0.000) 2.182 6.138 ( 3.138 1.848 -0.000) 3.641 6.294 ( 9.165 -6.341 -0.000) 11.145 10.184 ( 0.996 1.091 -0.000) 1.477 10.868 ( -1.231 4.908 0.000) 5.060 ======================= Grid point 218 (106/192) ======================= q-point: (-0.89 -0.11 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.131 ( -6.693 8.823 0.000) 11.074 1.253 ( -0.096 -1.149 -0.000) 1.153 1.450 ( 2.312 -1.174 -0.000) 2.593 1.577 ( -0.067 -2.278 -0.000) 2.279 1.933 ( -5.100 6.544 0.000) 8.296 2.829 ( -11.883 -7.803 0.000) 14.216 3.644 ( -23.729 23.069 0.000) 33.094 5.107 ( 0.796 0.526 -0.000) 0.954 6.228 ( 2.835 0.157 -0.000) 2.839 6.330 ( 8.200 -7.322 -0.000) 10.994 10.214 ( 0.468 0.377 -0.000) 0.601 10.916 ( -2.294 3.541 0.000) 4.218 ======================= Grid point 229 (107/192) ======================= q-point: ( 0.31 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 533 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.845 ( -0.000 2.411 0.730) 2.520 1.045 ( -0.000 6.570 -11.336) 13.102 1.101 ( 0.000 -1.118 -0.248) 1.145 1.861 ( -0.000 4.957 3.951) 6.339 2.098 ( -0.000 5.789 2.977) 6.509 4.784 ( -0.000 16.396 0.408) 16.401 4.965 ( 0.000 -3.368 -1.419) 3.654 5.395 ( 0.000 -12.019 -1.052) 12.065 5.421 ( 0.000 -8.542 -2.420) 8.878 6.081 ( 0.000 -3.025 -3.077) 4.315 10.200 ( -0.000 -0.812 8.615) 8.653 10.785 ( -0.000 7.976 -2.177) 8.268 ======================= Grid point 230 (108/192) ======================= q-point: ( 0.31 -0.11 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.918 ( 2.992 2.080 -0.013) 3.644 1.096 ( 1.221 0.067 -2.912) 3.158 1.171 ( 1.881 3.306 -9.726) 10.444 1.903 ( -2.279 1.471 2.174) 3.476 2.174 ( -1.942 3.940 1.587) 4.671 4.772 ( -17.437 -6.908 -0.261) 18.758 4.882 ( -10.609 -4.103 3.182) 11.811 5.048 ( -1.930 8.703 1.070) 8.978 5.518 ( 15.423 -9.475 -2.214) 18.236 6.027 ( 1.176 -2.955 -0.017) 3.181 10.194 ( 0.467 -0.218 6.221) 6.242 10.941 ( -1.738 9.307 -5.426) 10.912 ======================= Grid point 231 (109/192) ======================= q-point: (-0.69 -0.11 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 982 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.035 ( 4.817 1.700 -1.646) 5.367 1.134 ( 1.990 0.324 -4.224) 4.681 1.252 ( 2.544 0.700 -7.291) 7.754 1.832 ( -4.332 -1.825 1.837) 5.046 2.187 ( -3.313 3.231 -1.158) 4.770 4.048 ( -23.743 -17.854 2.832) 29.841 4.766 ( -9.369 5.536 2.843) 11.248 5.131 ( -4.281 6.535 -1.744) 8.005 5.635 ( 14.528 -8.961 0.668) 17.083 6.028 ( 3.553 -1.680 1.725) 4.293 10.208 ( 0.986 0.012 4.434) 4.542 11.072 ( -4.329 10.022 -7.263) 13.113 ======================= Grid point 232 (110/192) ======================= q-point: (-0.69 -0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.125 ( 2.392 -1.786 -5.750) 6.479 1.190 ( 2.257 1.896 -7.893) 8.426 1.328 ( 4.902 0.632 -0.178) 4.946 1.676 ( -5.113 -4.220 2.371) 7.040 2.196 ( -2.874 4.559 -3.691) 6.531 3.255 ( -20.665 -15.204 1.163) 25.682 4.706 ( -10.456 8.109 2.190) 13.412 5.155 ( -3.556 4.074 -3.976) 6.712 5.718 ( 12.702 -10.018 2.874) 16.430 6.085 ( 4.606 -1.415 2.725) 5.535 10.227 ( 1.075 -0.219 3.355) 3.530 11.159 ( -7.000 10.078 -8.105) 14.706 ======================= Grid point 233 (111/192) ======================= q-point: (-0.69 -0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 533 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.113 ( 1.572 -1.572 -7.751) 8.064 1.240 ( 0.927 -0.927 -10.352) 10.435 1.459 ( 2.510 -2.510 1.978) 4.063 1.508 ( -0.695 0.695 3.780) 3.906 2.238 ( -4.001 4.001 -4.389) 7.161 2.845 ( -2.401 2.401 -0.680) 3.462 4.681 ( -9.853 9.853 1.707) 14.039 5.159 ( -3.143 3.143 -4.647) 6.431 5.743 ( 11.241 -11.241 3.210) 16.218 6.121 ( 3.239 -3.239 3.325) 5.661 10.236 ( 0.710 -0.710 2.997) 3.161 11.190 ( -9.085 9.085 -8.331) 15.313 ======================= Grid point 243 (112/192) ======================= q-point: (-0.48 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 525 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.877 ( 0.000 -1.258 -3.271) 3.504 0.919 ( 0.000 -2.003 -14.937) 15.071 1.105 ( -0.000 1.313 1.181) 1.766 1.872 ( 0.000 -4.883 -0.171) 4.886 2.182 ( 0.000 -2.636 -6.950) 7.433 4.451 ( 0.000 -19.119 -0.368) 19.123 4.848 ( 0.000 -8.957 3.985) 9.803 5.176 ( -0.000 2.986 15.574) 15.857 5.520 ( -0.000 8.112 2.489) 8.485 5.919 ( 0.000 -2.636 2.392) 3.559 10.253 ( -0.000 -1.466 4.305) 4.548 11.201 ( -0.000 13.485 -17.071) 21.754 ======================= Grid point 244 (113/192) ======================= q-point: (-0.48 -0.12 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.868 ( 1.949 -2.578 -6.218) 7.008 0.877 ( 1.409 -2.914 -14.135) 14.501 1.170 ( 3.625 1.595 1.404) 4.202 1.732 ( -1.814 -7.281 0.229) 7.507 2.125 ( 0.032 -2.454 -12.087) 12.334 3.825 ( -19.793 -19.214 2.943) 27.742 4.759 ( 9.344 -11.937 4.668) 15.862 5.246 ( 0.234 3.048 14.830) 15.142 5.601 ( -3.659 3.560 4.157) 6.583 5.933 ( 4.788 -0.809 2.701) 5.556 10.233 ( 0.613 -1.133 2.833) 3.113 11.462 ( -5.408 17.745 -19.821) 27.148 ======================= Grid point 245 (114/192) ======================= q-point: (-0.48 -0.12 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.827 ( 1.482 -3.523 -10.649) 11.314 0.873 ( 3.278 -3.451 -11.215) 12.183 1.301 ( 5.866 1.620 1.363) 6.236 1.541 ( -1.714 -7.544 0.912) 7.790 2.114 ( 1.962 -0.783 -16.121) 16.259 3.149 ( -13.906 -9.315 3.250) 17.051 4.718 ( 10.837 -12.167 3.502) 16.666 5.288 ( -2.090 3.057 12.532) 13.067 5.575 ( -2.167 0.963 4.742) 5.302 6.013 ( 4.004 -1.276 4.534) 6.182 10.229 ( 0.884 -0.941 1.925) 2.318 11.644 ( -12.756 18.049 -20.416) 30.089 ======================= Grid point 252 (115/192) ======================= q-point: ( 0.52 -0.12 -0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.824 ( -4.895 -2.245 7.393) 9.147 1.033 ( -3.472 2.256 -0.698) 4.199 1.471 ( 2.088 5.423 -0.142) 5.813 1.653 ( -3.051 -3.307 -1.490) 4.740 1.959 ( 1.799 -0.988 6.938) 7.235 2.888 ( -11.165 -16.604 0.721) 20.022 4.315 ( 18.437 -20.437 5.288) 28.028 5.021 ( -1.070 0.731 1.258) 1.806 6.006 ( -3.870 4.209 -2.618) 6.288 6.333 ( -0.483 4.767 -4.527) 6.592 10.392 ( -0.807 1.322 3.572) 3.893 10.647 ( 0.944 -1.840 5.162) 5.561 ======================= Grid point 257 (116/192) ======================= q-point: (-0.27 -0.13 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 533 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.497 ( 0.000 -3.179 -10.199) 10.683 0.585 ( 0.000 -5.828 -6.984) 9.096 1.196 ( -0.000 0.891 0.090) 0.895 1.391 ( 0.000 -7.943 -4.354) 9.058 1.579 ( 0.000 -7.304 -23.189) 24.312 3.353 ( 0.000 -14.705 -0.083) 14.705 4.180 ( 0.000 -30.886 31.693) 44.254 5.536 ( -0.000 -2.643 11.327) 11.631 5.894 ( -0.000 2.836 4.247) 5.107 5.905 ( -0.000 1.815 3.048) 3.547 10.218 ( 0.000 -1.025 1.236) 1.606 11.991 ( -0.000 32.597 -34.160) 47.217 ======================= Grid point 258 (117/192) ======================= q-point: (-0.27 -0.13 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 532 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.472 ( 2.484 -2.484 -10.736) 11.296 0.498 ( 2.800 -2.800 -9.649) 10.430 1.244 ( 1.443 -1.443 -0.131) 2.044 1.271 ( 2.857 -2.857 -2.116) 4.561 1.512 ( 3.765 -3.765 -29.680) 30.154 3.097 ( 2.034 -2.034 1.655) 3.319 3.845 ( 28.258 -28.258 24.340) 46.791 5.512 ( 1.791 -1.791 9.125) 9.470 5.864 ( -4.216 4.216 3.825) 7.084 5.981 ( 1.600 -1.600 4.501) 5.038 10.209 ( 0.480 -0.480 0.733) 0.999 12.375 ( -23.938 23.938 -26.254) 42.841 ======================= Grid point 263 (118/192) ======================= q-point: (-0.27 -0.13 0.56) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 982 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.925 ( 4.686 -1.545 -2.599) 5.576 1.095 ( 2.681 1.052 1.188) 3.116 1.428 ( -1.995 5.129 0.416) 5.519 1.699 ( 1.442 -3.070 0.353) 3.410 1.935 ( -0.304 -4.072 -4.162) 5.831 3.198 ( 19.233 -23.096 1.180) 30.078 3.942 ( -19.563 -23.414 -5.297) 30.968 5.041 ( 0.864 0.471 -0.820) 1.281 6.086 ( 4.124 5.801 0.063) 7.118 6.316 ( -2.133 5.812 3.499) 7.111 10.399 ( -0.097 1.340 -6.526) 6.663 10.652 ( 1.220 -1.241 2.012) 2.661 ======================= Grid point 264 (119/192) ======================= q-point: (-0.27 -0.13 0.63) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.969 ( 4.655 -3.183 -1.971) 5.974 1.097 ( -1.243 -2.854 4.818) 5.736 1.491 ( -0.622 4.253 -0.320) 4.310 1.666 ( -0.689 -1.407 -0.623) 1.686 1.847 ( 1.700 -4.867 -0.775) 5.213 3.103 ( -12.358 -18.823 -1.744) 22.584 3.164 ( 14.513 -21.623 1.389) 26.079 5.060 ( 0.345 0.292 0.717) 0.848 6.277 ( 3.069 5.201 -3.389) 6.925 6.364 ( -3.684 4.983 3.536) 7.135 10.418 ( -0.512 1.223 -8.429) 8.533 10.666 ( 1.702 -0.759 7.769) 7.989 ======================= Grid point 265 (120/192) ======================= q-point: ( 0.73 -0.13 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 526 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.993 ( 5.268 -5.268 -3.461) 8.214 1.008 ( -0.182 0.182 10.611) 10.614 1.551 ( -1.668 1.668 -2.280) 3.281 1.618 ( -0.967 0.967 -0.144) 1.375 1.831 ( 4.623 -4.623 0.898) 6.600 2.702 ( 0.421 -0.421 -0.265) 0.651 3.145 ( 19.468 -19.468 2.795) 27.674 5.066 ( -0.035 0.035 1.355) 1.356 6.368 ( -0.747 0.747 -4.858) 4.972 6.371 ( -4.963 4.963 4.357) 8.261 10.425 ( -0.892 0.892 -8.601) 8.693 10.677 ( 1.154 -1.154 9.147) 9.292 ======================= Grid point 285 (121/192) ======================= q-point: ( 0.14 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 339 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.708 ( -0.000 4.406 0.000) 4.406 0.836 ( -0.000 9.249 0.000) 9.249 1.149 ( 0.000 -1.155 -0.000) 1.155 1.416 ( -0.000 13.532 0.000) 13.532 1.781 ( -0.000 8.882 0.000) 8.882 4.059 ( -0.000 19.682 0.000) 19.682 5.244 ( 0.000 -7.049 -0.000) 7.049 5.750 ( 0.000 -6.818 -0.000) 6.818 5.781 ( 0.000 -7.183 -0.000) 7.183 6.288 ( 0.000 -3.769 -0.000) 3.769 10.073 ( -0.000 0.882 0.000) 0.882 10.481 ( -0.000 7.122 0.000) 7.122 ======================= Grid point 286 (122/192) ======================= q-point: ( 0.14 -0.14 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.806 ( 2.204 3.581 -0.000) 4.205 1.018 ( 0.866 7.991 0.000) 8.038 1.161 ( 3.414 -1.115 -0.000) 3.591 1.644 ( -0.385 9.295 0.000) 9.303 1.926 ( -1.409 7.154 0.000) 7.291 4.288 ( -14.852 19.259 0.000) 24.320 5.098 ( -1.102 -6.025 -0.000) 6.125 5.305 ( -16.564 -11.153 0.000) 19.969 5.880 ( 12.760 -6.639 -0.000) 14.384 6.186 ( -1.853 -4.222 0.000) 4.610 10.093 ( 0.240 1.011 0.000) 1.039 10.635 ( 0.087 8.088 0.000) 8.089 ======================= Grid point 287 (123/192) ======================= q-point: ( 0.14 -0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 594 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.930 ( 3.106 3.612 -0.000) 4.764 1.159 ( 1.704 3.416 -0.000) 3.817 1.239 ( 4.082 1.284 -0.000) 4.280 1.748 ( -2.899 4.516 0.000) 5.367 2.002 ( -3.290 5.444 0.000) 6.361 4.275 ( -23.303 18.956 0.000) 30.040 4.679 ( -20.871 -15.321 0.000) 25.890 5.007 ( 0.263 -1.689 -0.000) 1.710 5.997 ( 12.534 -7.006 -0.000) 14.360 6.087 ( -0.754 -2.327 0.000) 2.446 10.124 ( 0.690 1.182 -0.000) 1.369 10.786 ( -0.892 7.855 0.000) 7.905 ======================= Grid point 288 (124/192) ======================= q-point: ( 0.14 -0.14 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.064 ( 2.386 4.577 -0.000) 5.162 1.232 ( 2.337 0.160 -0.000) 2.342 1.338 ( 2.801 1.450 -0.000) 3.154 1.719 ( -4.616 0.545 0.000) 4.648 2.020 ( -4.790 4.895 0.000) 6.849 3.908 ( -23.518 -17.928 0.000) 29.572 4.174 ( -24.176 19.290 0.000) 30.928 5.032 ( 1.192 1.858 -0.000) 2.208 6.083 ( 2.399 0.170 -0.000) 2.405 6.089 ( 11.717 -7.879 -0.000) 14.120 10.164 ( 1.017 1.142 -0.000) 1.529 10.902 ( -2.182 6.957 0.000) 7.291 ======================= Grid point 289 (125/192) ======================= q-point: (-0.86 -0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 594 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.199 ( -0.020 6.517 0.000) 6.517 1.250 ( 0.647 -1.279 -0.000) 1.433 1.402 ( 2.434 -0.082 -0.000) 2.435 1.611 ( -3.665 -2.498 0.000) 4.435 2.029 ( -4.798 6.174 0.000) 7.819 3.141 ( -19.342 -14.197 0.000) 23.993 4.101 ( -22.374 19.898 0.000) 29.942 5.091 ( 0.687 1.722 -0.000) 1.854 6.145 ( 10.679 -8.848 -0.000) 13.868 6.160 ( 3.978 0.148 -0.000) 3.981 10.201 ( 0.825 0.644 -0.000) 1.047 10.972 ( -3.433 5.828 0.000) 6.763 ======================= Grid point 291 (126/192) ======================= q-point: ( 0.14 0.86 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.234 ( 0.763 -0.763 -0.000) 1.079 1.281 ( -6.023 6.023 0.000) 8.518 1.427 ( 1.286 -1.286 -0.000) 1.818 1.530 ( 2.051 -2.051 -0.000) 2.900 2.059 ( -5.970 5.970 0.000) 8.444 2.769 ( -2.091 2.091 0.000) 2.958 4.077 ( -20.744 20.744 0.000) 29.336 5.115 ( -0.455 0.455 0.000) 0.644 6.162 ( 9.735 -9.735 -0.000) 13.768 6.206 ( 2.362 -2.362 -0.000) 3.340 10.217 ( 0.150 -0.150 -0.000) 0.212 10.995 ( -4.641 4.641 0.000) 6.563 ======================= Grid point 302 (127/192) ======================= q-point: ( 0.35 -0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 525 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.887 ( -0.000 1.954 0.035) 1.955 1.083 ( 0.000 -0.761 -0.117) 0.770 1.154 ( 0.000 4.417 -12.990) 13.720 1.925 ( -0.000 1.597 2.117) 2.652 2.193 ( -0.000 3.946 1.647) 4.276 4.912 ( 0.000 -1.969 2.772) 3.400 5.076 ( -0.000 13.110 0.643) 13.126 5.133 ( 0.000 -14.502 -0.617) 14.516 5.243 ( 0.000 -9.702 -0.223) 9.705 6.016 ( 0.000 -3.477 -0.683) 3.543 10.190 ( -0.000 -0.299 6.215) 6.223 10.959 ( -0.000 9.778 -5.444) 11.191 ======================= Grid point 303 (128/192) ======================= q-point: (-0.65 -0.15 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.953 ( 3.226 1.413 -1.332) 3.766 1.093 ( 1.875 -0.016 -0.458) 1.930 1.220 ( 0.862 1.272 -12.524) 12.618 1.899 ( -2.393 -1.834 1.617) 3.421 2.238 ( -1.778 2.733 -1.240) 3.489 4.497 ( -21.692 -16.800 2.287) 27.532 4.869 ( -2.282 0.182 5.228) 5.708 5.218 ( -0.901 3.164 -2.978) 4.437 5.345 ( 12.516 -4.332 3.729) 13.759 5.972 ( 2.084 -2.627 0.779) 3.442 10.192 ( 0.560 -0.022 4.263) 4.299 11.144 ( -2.776 11.650 -7.582) 14.174 ======================= Grid point 304 (129/192) ======================= q-point: (-0.65 -0.15 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.051 ( 4.537 -0.178 -4.146) 6.149 1.150 ( 2.313 1.163 -3.634) 4.462 1.248 ( 2.812 -0.929 -6.700) 7.325 1.768 ( -4.105 -4.690 1.990) 6.543 2.248 ( -2.349 3.073 -4.564) 5.982 3.693 ( -23.409 -18.115 2.582) 29.712 4.839 ( -3.611 2.353 5.244) 6.789 5.233 ( -1.797 1.574 -6.102) 6.553 5.471 ( 10.497 -6.049 6.938) 13.961 5.998 ( 4.187 -1.419 1.981) 4.844 10.207 ( 0.920 -0.040 2.887) 3.030 11.295 ( -6.596 12.897 -8.682) 16.888 ======================= Grid point 305 (130/192) ======================= q-point: (-0.65 -0.15 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.083 ( 1.748 -2.335 -7.498) 8.045 1.201 ( 2.574 -0.926 -10.668) 11.013 1.351 ( 6.268 1.662 2.393) 6.912 1.577 ( -4.155 -5.579 2.751) 7.480 2.288 ( -1.489 4.583 -6.488) 8.082 3.011 ( -13.970 -8.941 0.592) 16.596 4.818 ( -4.338 3.649 4.250) 7.085 5.224 ( -2.188 1.841 -7.245) 7.789 5.525 ( 9.884 -8.652 7.697) 15.225 6.050 ( 3.927 -2.139 3.129) 5.458 10.221 ( 0.803 -0.386 2.189) 2.363 11.382 ( -10.308 12.644 -9.049) 18.655 ======================= Grid point 316 (131/192) ======================= q-point: (-0.44 -0.16 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 533 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.844 ( 0.000 -2.092 -4.798) 5.234 0.867 ( 0.000 -3.194 -16.062) 16.377 1.133 ( -0.000 1.462 1.449) 2.059 1.750 ( 0.000 -7.509 0.131) 7.510 2.125 ( 0.000 -3.050 -12.364) 12.734 4.067 ( 0.000 -19.882 -0.226) 19.883 4.622 ( 0.000 -14.356 10.295) 17.666 5.238 ( -0.000 3.077 16.931) 17.208 5.656 ( -0.000 5.802 3.222) 6.637 5.874 ( 0.000 -1.885 1.581) 2.460 10.227 ( -0.000 -1.072 2.727) 2.930 11.517 ( -0.000 18.869 -20.101) 27.570 ======================= Grid point 317 (132/192) ======================= q-point: (-0.44 -0.16 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.804 ( 0.789 -3.682 -11.614) 12.209 0.818 ( 2.077 -3.178 -10.417) 11.087 1.200 ( 3.956 1.502 1.526) 4.498 1.572 ( -1.246 -8.823 0.653) 8.935 2.082 ( 1.198 -1.816 -17.879) 18.011 3.466 ( -16.930 -16.897 2.804) 24.083 4.466 ( 14.066 -18.104 8.970) 24.619 5.294 ( 0.574 1.679 16.249) 16.346 5.663 ( -5.841 3.092 2.158) 6.953 5.925 ( 4.896 -0.176 3.356) 5.939 10.216 ( 0.452 -0.679 1.455) 1.668 11.854 ( -8.030 22.078 -20.315) 31.058 ======================= Grid point 318 (133/192) ======================= q-point: (-0.44 -0.16 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 526 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.765 ( 2.544 -2.544 -10.422) 11.025 0.806 ( 3.159 -3.159 -12.516) 13.289 1.308 ( 2.170 -2.170 1.361) 3.356 1.416 ( 3.695 -3.695 1.062) 5.333 2.092 ( 1.566 -1.566 -20.814) 20.931 3.066 ( -1.161 1.161 3.554) 3.915 4.426 ( 17.464 -17.464 7.085) 25.695 5.317 ( -0.211 0.211 15.873) 15.876 5.629 ( -4.331 4.331 1.412) 6.285 5.978 ( 2.404 -2.404 4.629) 5.744 10.214 ( 0.554 -0.554 0.993) 1.265 12.003 ( -17.794 17.794 -19.539) 31.860 ======================= Grid point 325 (134/192) ======================= q-point: ( 0.56 -0.16 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 532 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.797 ( -0.629 0.629 10.163) 10.202 1.077 ( -2.036 2.036 -2.152) 3.594 1.558 ( -1.697 1.697 0.809) 2.532 1.596 ( 0.762 -0.762 -2.907) 3.101 1.926 ( 2.775 -2.775 5.895) 7.081 2.710 ( 0.980 -0.980 1.293) 1.896 3.904 ( 21.360 -21.360 5.460) 30.697 5.037 ( -0.781 0.781 0.853) 1.395 6.096 ( -4.972 4.972 0.774) 7.074 6.402 ( -2.112 2.112 -4.671) 5.544 10.414 ( -0.780 0.780 6.488) 6.582 10.628 ( 0.137 -0.137 -0.632) 0.661 ======================= Grid point 330 (135/192) ======================= q-point: (-0.24 -0.16 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 525 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.445 ( 0.000 -2.216 -11.690) 11.898 0.473 ( 0.000 -5.046 -10.091) 11.283 1.209 ( -0.000 0.461 0.010) 0.461 1.262 ( 0.000 -4.800 -1.689) 5.089 1.475 ( 0.000 -2.731 -33.173) 33.285 3.125 ( 0.000 -8.169 -0.010) 8.169 3.481 ( 0.000 -36.469 18.106) 40.716 5.494 ( -0.000 -1.478 8.111) 8.245 5.935 ( -0.000 1.372 4.551) 4.753 5.936 ( -0.000 1.200 4.247) 4.413 10.205 ( 0.000 -0.421 0.481) 0.639 12.638 ( -0.000 29.922 -17.677) 34.754 ======================= Grid point 336 (136/192) ======================= q-point: (-0.24 -0.16 0.59) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.862 ( 5.379 -4.080 -7.637) 10.194 1.105 ( 0.615 -0.083 3.715) 3.766 1.521 ( -2.328 4.293 0.604) 4.921 1.645 ( 2.597 -2.555 0.841) 3.739 1.863 ( -2.842 -3.458 -4.118) 6.082 2.833 ( 12.406 -13.175 0.036) 18.097 3.490 ( -20.635 -22.300 -4.523) 30.717 5.051 ( 0.616 0.508 -0.060) 0.801 6.195 ( 4.941 5.312 -2.790) 7.773 6.412 ( -1.033 3.794 4.414) 5.911 10.422 ( 0.105 0.959 -8.290) 8.346 10.639 ( 1.056 -0.137 5.107) 5.217 ======================= Grid point 337 (137/192) ======================= q-point: (-0.24 -0.16 0.66) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.879 ( 5.521 -5.063 -7.503) 10.603 1.039 ( -2.517 -2.640 9.083) 9.788 1.572 ( -0.907 4.086 -0.646) 4.235 1.645 ( -0.282 -0.871 -0.392) 0.996 1.759 ( 1.439 -4.147 -0.946) 4.490 2.804 ( -10.205 -10.991 -1.520) 15.075 2.833 ( 11.587 -11.649 1.392) 16.489 5.065 ( 0.167 0.191 1.138) 1.166 6.354 ( 2.110 2.674 -4.736) 5.834 6.444 ( -2.298 2.945 4.648) 5.963 10.437 ( -0.250 0.643 -9.241) 9.267 10.658 ( 0.838 -0.188 8.555) 8.598 ======================= Grid point 358 (138/192) ======================= q-point: ( 0.18 -0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.781 ( -0.000 3.226 0.000) 3.226 1.011 ( -0.000 8.559 0.000) 8.559 1.126 ( 0.000 -1.184 -0.000) 1.184 1.649 ( -0.000 10.241 0.000) 10.241 1.940 ( -0.000 7.346 0.000) 7.346 4.437 ( -0.000 18.671 0.000) 18.671 5.108 ( 0.000 -6.721 -0.000) 6.721 5.605 ( 0.000 -8.040 -0.000) 8.040 5.617 ( 0.000 -9.572 -0.000) 9.572 6.205 ( 0.000 -4.573 -0.000) 4.573 10.091 ( -0.000 0.955 0.000) 0.955 10.635 ( -0.000 8.509 0.000) 8.509 ======================= Grid point 359 (139/192) ======================= q-point: ( 0.18 -0.18 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.867 ( 2.758 2.787 -0.000) 3.921 1.123 ( 1.759 0.135 -0.000) 1.765 1.182 ( 1.634 5.697 -0.000) 5.927 1.795 ( -1.784 5.993 0.000) 6.253 2.052 ( -1.718 5.779 0.000) 6.029 4.641 ( -13.499 16.049 0.000) 20.971 4.999 ( 0.693 -3.549 -0.000) 3.616 5.069 ( -18.931 -13.043 0.000) 22.989 5.730 ( 14.724 -8.757 -0.000) 17.132 6.104 ( -0.807 -4.080 -0.000) 4.159 10.113 ( 0.360 1.026 -0.000) 1.087 10.804 ( -0.782 9.119 0.000) 9.153 ======================= Grid point 360 (140/192) ======================= q-point: ( 0.18 -0.18 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.994 ( 4.236 3.050 -0.000) 5.220 1.170 ( 3.561 -0.752 -0.000) 3.639 1.303 ( 0.954 3.679 -0.000) 3.801 1.809 ( -4.241 1.623 0.000) 4.541 2.102 ( -3.533 4.895 0.000) 6.037 4.363 ( -22.793 -16.887 0.000) 28.367 4.588 ( -17.450 12.102 0.000) 21.235 5.018 ( 0.068 3.461 0.000) 3.462 5.836 ( 14.109 -9.318 -0.000) 16.908 6.046 ( 1.379 -1.891 -0.000) 2.341 10.146 ( 0.831 1.076 -0.000) 1.360 10.949 ( -2.551 8.932 0.000) 9.290 ======================= Grid point 361 (141/192) ======================= q-point: (-0.82 -0.18 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.149 ( 4.360 4.169 -0.000) 6.033 1.219 ( 2.679 -1.092 -0.000) 2.893 1.364 ( 1.214 0.764 -0.000) 1.435 1.707 ( -5.482 -1.881 0.000) 5.795 2.120 ( -4.405 5.389 0.000) 6.960 3.561 ( -22.945 -17.294 0.000) 28.733 4.493 ( -16.910 12.982 0.000) 21.319 5.090 ( -0.960 4.147 0.000) 4.257 5.912 ( 13.067 -10.158 -0.000) 16.551 6.080 ( 3.935 -0.584 -0.000) 3.978 10.183 ( 0.972 0.805 -0.000) 1.263 11.050 ( -4.481 8.359 0.000) 9.484 ======================= Grid point 363 (142/192) ======================= q-point: (-0.82 -0.18 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.221 ( 0.734 -1.534 -0.000) 1.701 1.322 ( 2.458 6.098 -0.000) 6.575 1.396 ( 1.819 -0.638 -0.000) 1.927 1.543 ( -3.959 -4.559 0.000) 6.038 2.158 ( -4.195 6.782 0.000) 7.974 2.918 ( -12.797 -8.117 0.000) 15.154 4.440 ( -15.886 14.436 0.000) 21.465 5.133 ( -1.603 2.712 0.000) 3.150 5.950 ( 11.973 -11.031 -0.000) 16.280 6.142 ( 3.968 -1.902 -0.000) 4.400 10.209 ( 0.572 0.153 -0.000) 0.592 11.101 ( -6.171 7.473 0.000) 9.692 ======================= Grid point 376 (143/192) ======================= q-point: (-0.61 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 533 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.920 ( -0.000 1.345 -1.252) 1.838 1.073 ( -0.000 -0.177 0.556) 0.583 1.212 ( 0.000 1.490 -14.065) 14.144 1.923 ( 0.000 -1.846 1.554) 2.413 2.255 ( -0.000 2.571 -1.272) 2.869 4.817 ( 0.000 -17.361 -0.411) 17.366 4.888 ( -0.000 -0.643 5.793) 5.829 5.040 ( 0.000 -10.948 3.278) 11.428 5.308 ( -0.000 10.307 1.114) 10.367 5.951 ( 0.000 -3.099 0.271) 3.111 10.186 ( -0.000 -0.039 4.212) 4.213 11.173 ( -0.000 12.243 -7.706) 14.466 ======================= Grid point 377 (144/192) ======================= q-point: (-0.61 -0.19 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.971 ( 3.208 0.327 -3.417) 4.698 1.100 ( 2.237 0.803 0.996) 2.577 1.217 ( 0.687 -1.482 -12.871) 12.974 1.831 ( -2.244 -5.076 1.890) 5.863 2.285 ( -1.313 2.164 -5.121) 5.712 4.147 ( -22.195 -18.748 2.555) 29.166 4.870 ( 0.403 -1.192 5.099) 5.252 5.068 ( 14.532 -10.404 4.089) 18.334 5.440 ( -3.449 6.851 2.202) 7.980 5.927 ( 2.827 -1.893 0.963) 3.536 10.193 ( 0.529 0.087 2.622) 2.676 11.403 ( -4.071 14.918 -9.075) 17.930 ======================= Grid point 378 (145/192) ======================= q-point: (-0.61 -0.19 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 982 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.033 ( 3.387 -1.549 -6.267) 7.290 1.157 ( 1.697 -1.226 -9.807) 10.028 1.235 ( 5.248 0.373 0.440) 5.280 1.653 ( -3.368 -6.976 2.472) 8.131 2.310 ( -0.955 3.295 -8.097) 8.793 3.356 ( -20.365 -15.781 2.043) 25.845 4.856 ( 0.830 -1.488 3.027) 3.474 5.133 ( 10.963 -8.768 3.548) 14.479 5.464 ( -3.439 3.266 3.308) 5.782 5.972 ( 4.013 -1.298 2.397) 4.851 10.206 ( 0.682 -0.055 1.626) 1.765 11.579 ( -9.375 16.013 -9.504) 20.848 ======================= Grid point 379 (146/192) ======================= q-point: (-0.61 -0.19 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 532 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.038 ( 2.182 -2.182 -8.495) 9.038 1.161 ( 2.856 -2.856 -11.220) 11.924 1.358 ( 2.565 -2.565 2.933) 4.664 1.490 ( 1.751 -1.751 2.992) 3.884 2.359 ( -2.278 2.278 -9.445) 9.980 2.939 ( -2.261 2.261 1.266) 3.439 4.848 ( 1.231 -1.231 1.928) 2.598 5.153 ( 8.469 -8.469 2.883) 12.320 5.459 ( -2.095 2.095 3.866) 4.870 6.002 ( 2.711 -2.711 3.220) 5.007 10.213 ( 0.418 -0.418 1.297) 1.425 11.646 ( -14.050 14.050 -9.522) 22.033 ======================= Grid point 390 (147/192) ======================= q-point: (-0.41 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 525 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.795 ( 0.000 -2.932 -6.516) 7.145 0.799 ( 0.000 -3.618 -15.625) 16.038 1.160 ( -0.000 1.286 1.571) 2.030 1.585 ( 0.000 -9.152 0.587) 9.171 2.070 ( 0.000 -2.359 -18.460) 18.610 3.686 ( 0.000 -18.636 -0.169) 18.636 4.276 ( 0.000 -21.081 14.105) 25.364 5.287 ( -0.000 1.745 15.994) 16.089 5.750 ( -0.000 3.942 3.880) 5.531 5.850 ( -0.000 -0.514 1.432) 1.521 10.211 ( -0.000 -0.576 1.297) 1.419 11.936 ( -0.000 23.718 -20.068) 31.069 ======================= Grid point 391 (148/192) ======================= q-point: (-0.41 -0.19 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.732 ( 0.841 -3.545 -11.101) 11.683 0.755 ( 1.982 -3.144 -11.736) 12.310 1.226 ( 4.206 1.067 1.540) 4.604 1.399 ( -0.392 -8.384 1.037) 8.457 2.059 ( 1.510 -0.430 -23.856) 23.907 3.187 ( -10.354 -10.966 2.554) 15.296 4.058 ( 18.970 -23.049 9.453) 31.313 5.312 ( 0.446 0.272 14.554) 14.564 5.727 ( -5.288 3.398 2.456) 6.748 5.918 ( 3.682 -0.695 4.211) 5.637 10.207 ( 0.237 -0.267 0.424) 0.555 12.301 ( -11.574 22.571 -16.904) 30.482 ======================= Grid point 404 (149/192) ======================= q-point: (-0.20 -0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.418 ( 0.000 0.000 -12.126) 12.126 0.418 ( 0.000 0.000 -12.126) 12.126 1.214 ( 0.000 0.000 -0.017) 0.017 1.214 ( 0.000 0.000 -0.017) 0.017 1.462 ( 0.000 0.000 -38.445) 38.445 3.044 ( -0.000 -0.000 0.029) 0.029 3.044 ( -0.000 -0.000 0.029) 0.029 5.480 ( -0.000 -0.000 7.297) 7.297 5.948 ( -0.000 -0.000 4.653) 4.653 5.948 ( -0.000 -0.000 4.653) 4.653 10.201 ( -0.000 -0.000 0.207) 0.207 12.971 ( 0.000 0.000 -2.723) 2.723 ======================= Grid point 410 (150/192) ======================= q-point: (-0.20 -0.20 0.63) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 533 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.814 ( 0.280 0.280 -10.026) 10.034 1.086 ( -1.859 -1.859 6.457) 6.972 1.589 ( 0.858 0.858 1.768) 2.144 1.611 ( 0.957 0.957 -0.881) 1.615 1.793 ( -3.503 -3.503 -3.286) 5.945 2.707 ( 0.400 0.400 0.305) 0.643 3.089 ( -18.088 -18.088 -3.149) 25.774 5.059 ( 0.383 0.383 0.653) 0.848 6.290 ( 4.260 4.260 -4.215) 7.352 6.458 ( 0.831 0.831 4.685) 4.830 10.435 ( 0.375 0.375 -9.256) 9.271 10.644 ( 0.555 0.555 7.339) 7.381 ======================= Grid point 411 (151/192) ======================= q-point: (-0.20 -0.20 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 286 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.819 ( 0.000 0.000 -9.743) 9.743 1.010 ( 0.000 0.000 10.597) 10.597 1.630 ( 0.000 0.000 -0.884) 0.884 1.638 ( 0.000 0.000 -0.151) 0.151 1.700 ( -0.000 -0.000 -1.097) 1.097 2.694 ( 0.000 0.000 -1.260) 1.260 2.718 ( 0.000 0.000 1.220) 1.220 5.067 ( 0.000 0.000 1.289) 1.289 6.381 ( 0.000 0.000 -4.990) 4.990 6.473 ( 0.000 0.000 4.825) 4.825 10.443 ( 0.000 0.000 -9.516) 9.516 10.656 ( 0.000 0.000 8.821) 8.821 ======================= Grid point 433 (152/192) ======================= q-point: ( 0.21 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 339 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.838 ( -0.000 2.646 0.000) 2.646 1.104 ( 0.000 -1.090 -0.000) 1.090 1.168 ( -0.000 7.339 0.000) 7.339 1.813 ( -0.000 6.459 0.000) 6.459 2.069 ( -0.000 5.893 0.000) 5.893 4.780 ( -0.000 16.280 0.000) 16.280 4.986 ( 0.000 -5.691 -0.000) 5.691 5.405 ( 0.000 -12.215 -0.000) 12.215 5.435 ( 0.000 -9.360 -0.000) 9.360 6.113 ( 0.000 -4.730 -0.000) 4.730 10.110 ( -0.000 0.960 0.000) 0.960 10.812 ( -0.000 9.596 0.000) 9.596 ======================= Grid point 434 (153/192) ======================= q-point: ( 0.21 -0.21 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.918 ( 3.045 2.514 -0.000) 3.949 1.108 ( 2.417 -0.921 -0.000) 2.587 1.293 ( 0.267 4.696 0.000) 4.703 1.875 ( -2.395 2.141 0.000) 3.212 2.156 ( -1.858 4.952 0.000) 5.289 4.793 ( -20.933 -15.192 0.000) 25.865 4.831 ( -7.029 1.370 0.000) 7.161 5.038 ( -2.131 9.554 0.000) 9.789 5.538 ( 16.364 -10.816 -0.000) 19.615 6.029 ( 0.494 -3.570 -0.000) 3.604 10.133 ( 0.468 0.980 -0.000) 1.086 10.994 ( -1.764 10.387 0.000) 10.536 ======================= Grid point 435 (154/192) ======================= q-point: (-0.79 -0.21 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 594 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.052 ( 5.074 2.929 -0.000) 5.859 1.153 ( 3.599 -0.863 -0.000) 3.701 1.354 ( 0.082 1.249 0.000) 1.252 1.808 ( -4.563 -1.755 0.000) 4.889 2.197 ( -3.376 4.862 0.000) 5.919 4.021 ( -23.685 -17.980 0.000) 29.737 4.736 ( -7.630 3.885 0.000) 8.562 5.146 ( -4.832 8.557 0.000) 9.827 5.633 ( 15.505 -11.466 -0.000) 19.284 6.011 ( 3.005 -1.702 -0.000) 3.454 10.165 ( 0.860 0.884 -0.000) 1.233 11.140 ( -4.506 10.738 0.000) 11.645 ======================= Grid point 437 (155/192) ======================= q-point: (-0.79 -0.21 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.194 ( 2.190 -1.353 -0.000) 2.574 1.229 ( 6.028 3.919 -0.000) 7.190 1.364 ( 1.244 -0.798 -0.000) 1.478 1.644 ( -5.496 -4.462 0.000) 7.079 2.232 ( -3.455 5.976 0.000) 6.903 3.244 ( -19.810 -14.701 0.000) 24.669 4.682 ( -8.593 6.673 0.000) 10.879 5.192 ( -4.757 6.075 0.000) 7.716 5.693 ( 14.324 -12.264 -0.000) 18.857 6.059 ( 4.318 -1.588 -0.000) 4.601 10.196 ( 0.782 0.433 -0.000) 0.894 11.234 ( -7.280 10.557 0.000) 12.824 ======================= Grid point 439 (156/192) ======================= q-point: ( 0.21 0.79 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 318 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.193 ( 1.294 -1.294 -0.000) 1.830 1.374 ( 1.645 -1.645 -0.000) 2.326 1.433 ( 2.846 -2.846 -0.000) 4.025 1.438 ( -2.041 2.041 0.000) 2.886 2.280 ( -5.125 5.125 0.000) 7.248 2.851 ( -2.062 2.062 0.000) 2.917 4.662 ( -8.317 8.317 0.000) 11.762 5.204 ( -4.740 4.740 0.000) 6.703 5.713 ( 13.196 -13.196 -0.000) 18.662 6.090 ( 3.264 -3.264 -0.000) 4.617 10.208 ( 0.243 -0.243 -0.000) 0.344 11.267 ( -9.435 9.435 0.000) 13.343 ======================= Grid point 452 (157/192) ======================= q-point: (-0.58 -0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 525 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.938 ( 0.000 0.409 -3.194) 3.220 1.077 ( -0.000 0.562 1.804) 1.889 1.212 ( 0.000 -1.479 -14.264) 14.341 1.854 ( 0.000 -5.216 1.882) 5.545 2.298 ( 0.000 1.867 -5.320) 5.639 4.457 ( 0.000 -19.280 -0.233) 19.281 4.773 ( 0.000 -13.240 3.790) 13.771 4.922 ( -0.000 0.830 11.007) 11.038 5.482 ( -0.000 7.525 1.570) 7.687 5.897 ( 0.000 -2.335 0.348) 2.361 10.187 ( -0.000 0.133 2.538) 2.541 11.444 ( -0.000 15.652 -9.212) 18.162 ======================= Grid point 453 (158/192) ======================= q-point: (-0.58 -0.22 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.966 ( 2.875 -0.750 -5.398) 6.162 1.120 ( 2.322 0.877 0.243) 2.494 1.168 ( 1.331 -3.176 -10.634) 11.178 1.704 ( -1.852 -7.740 2.490) 8.339 2.326 ( -0.597 2.110 -9.115) 9.375 3.774 ( -21.327 -18.931 2.278) 28.608 4.710 ( 14.587 -14.773 0.807) 20.777 4.978 ( 2.719 0.742 13.046) 13.347 5.555 ( -4.519 4.817 1.443) 6.760 5.898 ( 3.336 -1.184 1.188) 3.734 10.195 ( 0.390 0.195 1.299) 1.370 11.730 ( -5.667 18.467 -9.690) 21.611 ======================= Grid point 454 (159/192) ======================= q-point: (-0.58 -0.22 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.994 ( 2.475 -2.272 -8.131) 8.798 1.105 ( 2.451 -3.561 -11.669) 12.444 1.259 ( 6.033 1.404 3.266) 7.002 1.504 ( -1.804 -7.809 2.961) 8.544 2.377 ( 0.084 3.360 -11.537) 12.016 3.100 ( -13.384 -9.680 1.938) 16.631 4.706 ( 13.866 -14.067 -1.826) 19.836 5.030 ( 2.528 -1.065 13.876) 14.144 5.537 ( -4.882 3.868 0.618) 6.259 5.944 ( 3.244 -1.587 2.800) 4.570 10.205 ( 0.333 -0.013 0.684) 0.761 11.913 ( -12.622 17.739 -9.425) 23.724 ======================= Grid point 466 (160/192) ======================= q-point: (-0.37 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 533 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.729 ( 0.000 -3.468 -13.887) 14.313 0.731 ( 0.000 -3.464 -8.618) 9.288 1.182 ( -0.000 0.927 1.636) 1.881 1.405 ( 0.000 -8.819 1.029) 8.879 2.042 ( 0.000 -0.116 -24.845) 24.845 3.355 ( 0.000 -14.768 -0.120) 14.769 3.805 ( 0.000 -26.331 12.020) 28.945 5.307 ( -0.000 0.429 13.758) 13.765 5.812 ( -0.000 2.441 4.393) 5.026 5.849 ( -0.000 0.295 2.756) 2.772 10.204 ( 0.000 -0.152 0.234) 0.279 12.420 ( -0.000 24.649 -15.366) 29.046 ======================= Grid point 467 (161/192) ======================= q-point: (-0.37 -0.23 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 525 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.677 ( 1.799 -1.799 -11.328) 11.611 0.700 ( 2.357 -2.357 -11.768) 12.231 1.233 ( 1.533 -1.533 1.595) 2.691 1.270 ( 3.243 -3.243 1.349) 4.781 2.064 ( -0.737 0.737 -28.798) 28.817 3.066 ( 0.769 -0.769 1.689) 2.009 3.600 ( 22.252 -22.252 6.077) 32.051 5.311 ( 0.186 -0.186 12.619) 12.622 5.793 ( -3.256 3.256 3.678) 5.894 5.895 ( 1.706 -1.706 4.635) 5.225 10.204 ( 0.042 -0.042 -0.190) 0.199 12.686 ( -15.250 15.250 -10.613) 24.036 ======================= Grid point 508 (162/192) ======================= q-point: ( 0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.887 ( -0.000 2.400 0.000) 2.400 1.084 ( 0.000 -0.925 -0.000) 0.925 1.290 ( -0.000 4.997 0.000) 4.997 1.899 ( -0.000 2.299 0.000) 2.299 2.174 ( -0.000 4.980 0.000) 4.980 4.890 ( 0.000 -4.061 -0.000) 4.061 5.070 ( -0.000 13.230 0.000) 13.230 5.139 ( 0.000 -14.951 -0.000) 14.951 5.237 ( 0.000 -10.914 -0.000) 10.914 6.024 ( 0.000 -4.223 -0.000) 4.223 10.128 ( -0.000 0.937 0.000) 0.937 11.012 ( -0.000 10.923 0.000) 10.923 ======================= Grid point 509 (163/192) ======================= q-point: (-0.75 -0.25 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.966 ( 3.322 2.402 -0.000) 4.099 1.092 ( 2.398 -0.784 -0.000) 2.523 1.355 ( -0.137 1.558 0.000) 1.564 1.878 ( -2.497 -1.839 0.000) 3.102 2.249 ( -1.817 4.617 0.000) 4.961 4.475 ( -22.319 -17.279 0.000) 28.226 4.817 ( -1.689 -1.028 0.000) 1.977 5.249 ( -4.628 10.250 0.000) 11.246 5.306 ( 17.748 -12.846 -0.000) 21.909 5.966 ( 1.587 -2.796 -0.000) 3.215 10.151 ( 0.505 0.911 -0.000) 1.042 11.215 ( -2.887 12.440 0.000) 12.771 ======================= Grid point 511 (164/192) ======================= q-point: (-0.75 -0.25 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.108 ( 5.872 2.804 -0.000) 6.507 1.137 ( 3.366 -0.831 -0.000) 3.467 1.352 ( 0.096 -1.361 -0.000) 1.364 1.741 ( -4.244 -4.970 0.000) 6.535 2.293 ( -2.771 4.932 0.000) 5.657 3.668 ( -22.944 -17.850 0.000) 29.069 4.785 ( -2.606 1.789 0.000) 3.161 5.310 ( -6.556 7.643 0.000) 10.069 5.388 ( 16.885 -13.608 -0.000) 21.686 5.979 ( 3.686 -1.575 -0.000) 4.008 10.180 ( 0.731 0.672 -0.000) 0.993 11.375 ( -6.818 13.385 0.000) 15.021 ======================= Grid point 513 (165/192) ======================= q-point: (-0.75 -0.25 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.166 ( 1.752 -1.584 -0.000) 2.362 1.299 ( 7.252 3.037 -0.000) 7.862 1.336 ( 2.040 -2.011 -0.000) 2.864 1.538 ( -4.705 -6.075 0.000) 7.684 2.351 ( -2.490 6.068 0.000) 6.559 3.006 ( -13.203 -8.947 0.000) 15.949 4.774 ( -3.585 3.278 0.000) 4.858 5.315 ( -6.281 6.187 0.000) 8.817 5.431 ( 15.650 -14.511 -0.000) 21.343 6.020 ( 3.693 -2.281 -0.000) 4.340 10.201 ( 0.455 0.132 -0.000) 0.474 11.465 ( -10.556 12.942 0.000) 16.701 ======================= Grid point 528 (166/192) ======================= q-point: (-0.54 -0.26 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 533 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.936 ( 0.000 -0.558 -5.097) 5.127 1.093 ( -0.000 1.036 2.894) 3.074 1.159 ( 0.000 -3.781 -13.704) 14.216 1.723 ( 0.000 -7.992 2.525) 8.381 2.332 ( 0.000 1.695 -9.469) 9.620 4.070 ( 0.000 -19.945 -0.151) 19.945 4.472 ( 0.000 -17.263 5.892) 18.241 4.961 ( -0.000 2.611 12.382) 12.655 5.606 ( -0.000 5.239 2.038) 5.621 5.859 ( 0.000 -1.604 0.239) 1.621 10.192 ( -0.000 0.288 1.192) 1.226 11.788 ( -0.000 19.371 -9.726) 21.675 ======================= Grid point 529 (167/192) ======================= q-point: (-0.54 -0.26 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.943 ( 2.380 -1.569 -7.085) 7.637 1.075 ( 0.686 -4.643 -12.252) 13.120 1.156 ( 4.025 1.179 3.287) 5.329 1.536 ( -1.233 -9.204 3.072) 9.781 2.371 ( 0.259 2.682 -12.661) 12.945 3.422 ( -18.321 -16.559 1.771) 24.759 4.370 ( 18.735 -19.318 2.197) 27.000 5.014 ( 0.060 2.194 13.233) 13.413 5.633 ( -4.619 3.345 1.199) 5.828 5.877 ( 3.437 -0.998 1.787) 4.000 10.200 ( 0.181 0.299 0.331) 0.482 12.117 ( -7.593 20.558 -8.999) 23.691 ======================= Grid point 530 (168/192) ======================= q-point: (-0.54 -0.26 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 533 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.949 ( 2.254 -2.254 -9.215) 9.751 1.033 ( 3.492 -3.492 -11.091) 12.140 1.262 ( 2.342 -2.342 3.663) 4.938 1.376 ( 3.811 -3.811 3.242) 6.290 2.428 ( -1.505 1.505 -14.686) 14.839 3.010 ( -1.292 1.292 2.278) 2.920 4.367 ( 19.568 -19.568 0.360) 27.675 5.037 ( -0.931 0.931 13.546) 13.609 5.613 ( -3.954 3.954 0.475) 5.611 5.907 ( 2.288 -2.288 2.922) 4.360 10.206 ( -0.041 0.041 0.063) 0.086 12.250 ( -16.017 16.017 -8.348) 24.140 ======================= Grid point 542 (169/192) ======================= q-point: (-0.34 -0.26 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 525 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.667 ( 0.000 -2.627 -12.200) 12.480 0.667 ( 0.000 -2.687 -10.869) 11.196 1.196 ( -0.000 0.480 1.673) 1.741 1.258 ( 0.000 -5.650 1.463) 5.836 2.074 ( 0.000 3.206 -30.599) 30.767 3.126 ( 0.000 -8.236 -0.047) 8.236 3.301 ( 0.000 -22.846 4.536) 23.292 5.309 ( -0.000 -0.080 11.897) 11.898 5.847 ( -0.000 1.168 4.715) 4.858 5.856 ( -0.000 0.280 4.245) 4.254 10.204 ( 0.000 0.039 -0.391) 0.393 12.844 ( -0.000 16.945 -7.095) 18.370 ======================= Grid point 584 (170/192) ======================= q-point: (-0.71 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 339 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.932 ( -0.000 2.259 0.000) 2.259 1.067 ( 0.000 -0.777 -0.000) 0.777 1.357 ( -0.000 1.672 0.000) 1.672 1.903 ( 0.000 -1.888 -0.000) 1.888 2.267 ( -0.000 4.550 0.000) 4.550 4.821 ( 0.000 -17.474 -0.000) 17.474 4.830 ( 0.000 -1.959 -0.000) 1.959 5.006 ( 0.000 -12.786 -0.000) 12.786 5.298 ( -0.000 10.101 0.000) 10.101 5.950 ( 0.000 -3.288 -0.000) 3.288 10.146 ( -0.000 0.917 0.000) 0.917 11.245 ( -0.000 13.057 0.000) 13.057 ======================= Grid point 586 (171/192) ======================= q-point: (-0.71 -0.29 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.012 ( 3.651 2.248 -0.000) 4.288 1.077 ( 2.393 -0.716 -0.000) 2.498 1.354 ( -0.196 -1.591 -0.000) 1.603 1.806 ( -2.268 -5.450 0.000) 5.903 2.336 ( -1.554 4.309 0.000) 4.580 4.121 ( -22.748 -18.704 0.000) 29.450 4.810 ( -0.474 0.463 0.000) 0.663 5.034 ( 18.971 -14.978 -0.000) 24.171 5.422 ( -4.392 7.385 0.000) 8.592 5.920 ( 2.289 -1.962 -0.000) 3.015 10.169 ( 0.439 0.837 -0.000) 0.946 11.487 ( -4.190 15.372 0.000) 15.933 ======================= Grid point 588 (172/192) ======================= q-point: (-0.71 -0.29 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 594 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.119 ( 2.958 -1.093 -0.000) 3.153 1.161 ( 6.577 2.484 -0.000) 7.030 1.306 ( 0.870 -3.145 -0.000) 3.263 1.618 ( -3.435 -7.424 0.000) 8.180 2.390 ( -1.674 5.011 0.000) 5.283 3.337 ( -19.816 -15.518 0.000) 25.170 4.819 ( -1.281 1.801 0.000) 2.210 5.099 ( 18.339 -15.969 -0.000) 24.318 5.438 ( -6.056 5.561 0.000) 8.222 5.949 ( 3.499 -1.525 -0.000) 3.817 10.192 ( 0.457 0.494 -0.000) 0.673 11.665 ( -9.493 16.147 0.000) 18.730 ======================= Grid point 590 (173/192) ======================= q-point: ( 0.29 0.71 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.133 ( 1.771 -1.771 -0.000) 2.504 1.287 ( 2.845 -2.845 -0.000) 4.023 1.316 ( 3.002 -3.002 -0.000) 4.246 1.443 ( 1.667 -1.667 -0.000) 2.357 2.453 ( -3.683 3.683 0.000) 5.208 2.927 ( -1.779 1.779 0.000) 2.516 4.824 ( -1.984 1.984 0.000) 2.806 5.123 ( 17.112 -17.112 -0.000) 24.200 5.430 ( -5.548 5.548 0.000) 7.847 5.972 ( 2.638 -2.638 -0.000) 3.731 10.202 ( 0.043 -0.043 -0.000) 0.061 11.733 ( -14.088 14.088 0.000) 19.924 ======================= Grid point 605 (174/192) ======================= q-point: (-0.51 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 525 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.917 ( 0.000 -1.313 -6.662) 6.790 1.070 ( 0.000 -5.122 -12.640) 13.638 1.114 ( -0.000 1.051 3.479) 3.635 1.549 ( 0.000 -9.558 3.129) 10.057 2.369 ( 0.000 2.251 -13.054) 13.247 3.689 ( 0.000 -18.665 -0.122) 18.665 4.101 ( 0.000 -20.536 5.584) 21.282 5.014 ( -0.000 2.662 12.701) 12.977 5.690 ( -0.000 3.467 2.463) 4.252 5.832 ( 0.000 -1.210 0.567) 1.336 10.199 ( -0.000 0.417 0.217) 0.470 12.193 ( -0.000 21.629 -8.761) 23.337 ======================= Grid point 606 (175/192) ======================= q-point: (-0.51 -0.29 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.907 ( 1.872 -1.949 -8.695) 9.106 0.981 ( 1.628 -4.663 -11.148) 12.193 1.178 ( 4.289 0.932 3.757) 5.778 1.357 ( -0.292 -8.667 3.500) 9.352 2.435 ( 0.415 3.784 -15.843) 16.294 3.149 ( -11.936 -10.623 1.377) 16.038 3.967 ( 20.378 -21.455 1.660) 29.637 5.054 ( -0.641 1.754 12.447) 12.586 5.691 ( -3.850 2.626 1.455) 4.882 5.855 ( 2.945 -1.366 2.531) 4.116 10.207 ( -0.048 0.336 -0.275) 0.437 12.510 ( -9.710 18.771 -6.860) 22.219 ======================= Grid point 619 (176/192) ======================= q-point: (-0.30 -0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.639 ( 0.000 0.000 -11.893) 11.893 0.639 ( 0.000 0.000 -11.893) 11.893 1.200 ( -0.000 -0.000 1.686) 1.686 1.200 ( -0.000 -0.000 1.686) 1.686 2.124 ( 0.000 0.000 -33.472) 33.472 3.043 ( 0.000 0.000 -0.006) 0.006 3.043 ( 0.000 0.000 -0.006) 0.006 5.308 ( -0.000 -0.000 11.239) 11.239 5.859 ( -0.000 -0.000 4.825) 4.825 5.859 ( -0.000 -0.000 4.825) 4.825 10.204 ( 0.000 0.000 -0.592) 0.592 13.020 ( 0.000 0.000 -2.451) 2.451 ======================= Grid point 662 (177/192) ======================= q-point: (-0.68 -0.32 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.975 ( -0.000 2.071 0.000) 2.071 1.053 ( 0.000 -0.737 -0.000) 0.737 1.356 ( 0.000 -1.631 -0.000) 1.631 1.828 ( 0.000 -5.629 -0.000) 5.629 2.352 ( -0.000 4.113 0.000) 4.113 4.459 ( 0.000 -19.340 -0.000) 19.340 4.734 ( 0.000 -14.999 -0.000) 14.999 4.814 ( -0.000 0.261 0.000) 0.261 5.467 ( -0.000 7.296 0.000) 7.296 5.896 ( 0.000 -2.303 -0.000) 2.303 10.164 ( -0.000 0.897 0.000) 0.897 11.529 ( -0.000 16.085 0.000) 16.085 ======================= Grid point 664 (178/192) ======================= q-point: (-0.68 -0.32 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.054 ( 4.029 1.979 -0.000) 4.489 1.062 ( 2.393 -0.851 -0.000) 2.539 1.298 ( 0.057 -3.893 -0.000) 3.893 1.670 ( -1.822 -8.231 -0.000) 8.430 2.417 ( -0.993 3.964 0.000) 4.086 3.752 ( -21.758 -18.650 0.000) 28.657 4.719 ( 20.071 -17.296 -0.000) 26.496 4.834 ( -0.384 1.833 0.000) 1.873 5.542 ( -4.199 4.963 0.000) 6.501 5.887 ( 2.651 -1.398 -0.000) 2.997 10.184 ( 0.280 0.762 -0.000) 0.812 11.818 ( -5.694 18.413 0.000) 19.273 ======================= Grid point 666 (179/192) ======================= q-point: (-0.68 -0.32 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.093 ( 2.435 -1.564 -0.000) 2.894 1.202 ( 6.717 1.647 -0.000) 6.916 1.235 ( 2.156 -3.978 -0.000) 4.525 1.461 ( -1.841 -8.284 -0.000) 8.486 2.490 ( -0.624 5.063 0.000) 5.101 3.082 ( -13.287 -9.819 0.000) 16.522 4.761 ( 19.772 -18.564 -0.000) 27.121 4.856 ( -1.364 2.008 0.000) 2.428 5.533 ( -4.967 4.238 0.000) 6.529 5.918 ( 2.882 -1.748 -0.000) 3.371 10.200 ( 0.097 0.368 -0.000) 0.380 11.998 ( -12.434 17.405 0.000) 21.391 ======================= Grid point 684 (180/192) ======================= q-point: (-0.47 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 533 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.887 ( 0.000 -1.723 -8.104) 8.285 0.966 ( 0.000 -5.233 -11.337) 12.487 1.132 ( -0.000 0.786 3.781) 3.862 1.361 ( 0.000 -9.157 3.587) 9.834 2.429 ( 0.000 4.112 -15.976) 16.497 3.357 ( 0.000 -14.817 -0.095) 14.817 3.679 ( 0.000 -22.015 2.835) 22.196 5.060 ( -0.000 1.951 11.961) 12.119 5.744 ( -0.000 2.103 2.795) 3.498 5.810 ( 0.000 -1.068 1.504) 1.844 10.207 ( -0.000 0.449 -0.380) 0.588 12.608 ( -0.000 19.857 -6.142) 20.786 ======================= Grid point 685 (181/192) ======================= q-point: (-0.47 -0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 532 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.872 ( 1.522 -1.522 -9.688) 9.924 0.904 ( 2.827 -2.827 -10.076) 10.840 1.182 ( 1.599 -1.599 3.953) 4.554 1.224 ( 3.459 -3.459 3.731) 6.152 2.508 ( -3.059 3.059 -18.325) 18.829 3.040 ( -0.303 0.303 1.064) 1.147 3.553 ( 20.010 -20.010 0.082) 28.298 5.080 ( -0.913 0.913 11.378) 11.451 5.738 ( -2.289 2.289 2.166) 3.895 5.823 ( 1.810 -1.810 2.937) 3.896 10.213 ( -0.231 0.231 -0.578) 0.664 12.815 ( -11.510 11.510 -4.184) 16.806 ======================= Grid point 740 (182/192) ======================= q-point: (-0.64 -0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 339 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.013 ( -0.000 1.771 0.000) 1.771 1.037 ( 0.000 -0.863 -0.000) 0.863 1.299 ( 0.000 -4.079 -0.000) 4.079 1.688 ( 0.000 -8.499 -0.000) 8.499 2.427 ( -0.000 3.597 0.000) 3.597 4.072 ( 0.000 -19.967 -0.000) 19.967 4.417 ( 0.000 -17.420 -0.000) 17.420 4.837 ( -0.000 1.977 0.000) 1.977 5.587 ( -0.000 5.017 0.000) 5.017 5.858 ( 0.000 -1.659 -0.000) 1.659 10.181 ( -0.000 0.862 0.000) 0.862 11.876 ( -0.000 19.233 0.000) 19.233 ======================= Grid point 742 (183/192) ======================= q-point: (-0.64 -0.36 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.043 ( 2.292 -1.177 -0.000) 2.576 1.089 ( 4.411 1.583 -0.000) 4.687 1.208 ( 0.636 -5.123 -0.000) 5.162 1.492 ( -1.186 -9.699 -0.000) 9.772 2.495 ( -0.122 4.172 0.000) 4.173 3.406 ( -18.709 -16.223 0.000) 24.763 4.358 ( 20.868 -19.540 -0.000) 28.588 4.877 ( -0.747 2.476 0.000) 2.586 5.622 ( -3.917 3.339 0.000) 5.147 5.861 ( 2.752 -1.376 -0.000) 3.077 10.198 ( 0.067 0.676 0.000) 0.679 12.197 ( -7.385 19.836 0.000) 21.166 ======================= Grid point 744 (184/192) ======================= q-point: ( 0.36 0.64 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 318 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.058 ( 1.964 -1.964 -0.000) 2.777 1.158 ( 3.595 -3.595 -0.000) 5.084 1.205 ( 2.614 -2.614 -0.000) 3.697 1.325 ( 4.028 -4.028 -0.000) 5.697 2.572 ( -2.593 2.593 0.000) 3.667 2.989 ( -1.346 1.346 0.000) 1.904 4.374 ( 20.801 -20.801 -0.000) 29.417 4.895 ( -1.853 1.853 0.000) 2.620 5.609 ( -3.659 3.659 0.000) 5.174 5.879 ( 2.241 -2.241 -0.000) 3.170 10.206 ( -0.267 0.267 0.000) 0.377 12.325 ( -15.323 15.323 0.000) 21.670 ======================= Grid point 763 (185/192) ======================= q-point: (-0.44 -0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 525 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.855 ( 0.000 -1.347 -9.341) 9.437 0.877 ( 0.000 -3.527 -10.264) 10.853 1.144 ( -0.000 0.409 3.942) 3.963 1.209 ( 0.000 -5.907 3.885) 7.070 2.537 ( 0.000 6.924 -18.593) 19.841 3.127 ( 0.000 -8.292 -0.050) 8.292 3.270 ( 0.000 -18.665 -0.527) 18.673 5.089 ( -0.000 0.985 10.881) 10.926 5.774 ( -0.000 0.994 3.005) 3.165 5.792 ( -0.000 -0.728 2.590) 2.691 10.215 ( 0.000 0.302 -0.664) 0.730 12.932 ( -0.000 12.239 -2.917) 12.582 ======================= Grid point 819 (186/192) ======================= q-point: (-0.61 -0.39 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.018 ( 0.000 -1.121 -0.000) 1.121 1.044 ( -0.000 1.370 0.000) 1.370 1.203 ( 0.000 -5.475 -0.000) 5.475 1.504 ( 0.000 -10.056 -0.000) 10.056 2.496 ( -0.000 3.663 0.000) 3.663 3.690 ( 0.000 -18.674 -0.000) 18.674 4.055 ( 0.000 -19.510 -0.000) 19.510 4.885 ( -0.000 2.709 0.000) 2.709 5.667 ( -0.000 3.280 0.000) 3.280 5.827 ( 0.000 -1.546 -0.000) 1.546 10.198 ( -0.000 0.791 0.000) 0.791 12.271 ( -0.000 20.736 0.000) 20.736 ======================= Grid point 821 (187/192) ======================= q-point: (-0.61 -0.39 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.017 ( 2.041 -1.419 -0.000) 2.486 1.106 ( 1.543 -5.057 -0.000) 5.287 1.115 ( 4.580 1.008 -0.000) 4.689 1.304 ( -0.231 -9.100 -0.000) 9.103 2.586 ( 0.408 5.178 0.000) 5.194 3.138 ( -12.658 -10.554 0.000) 16.480 3.960 ( 20.839 -20.793 -0.000) 29.438 4.925 ( -1.138 2.289 0.000) 2.556 5.677 ( -3.179 2.393 0.000) 3.979 5.831 ( 2.546 -1.711 -0.000) 3.067 10.210 ( -0.148 0.540 0.000) 0.560 12.570 ( -9.111 17.540 0.000) 19.766 ======================= Grid point 843 (188/192) ======================= q-point: (-0.40 -0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.841 ( 0.000 0.000 -9.868) 9.868 0.841 ( 0.000 0.000 -9.868) 9.868 1.148 ( -0.000 -0.000 3.994) 3.994 1.148 ( -0.000 -0.000 3.994) 3.994 2.642 ( 0.000 0.000 -21.843) 21.843 3.044 ( 0.000 0.000 -0.024) 0.024 3.044 ( 0.000 0.000 -0.024) 0.024 5.098 ( -0.000 -0.000 10.378) 10.378 5.784 ( -0.000 -0.000 3.076) 3.076 5.784 ( -0.000 -0.000 3.076) 3.076 10.218 ( 0.000 0.000 -0.741) 0.741 13.056 ( 0.000 0.000 -1.389) 1.389 ======================= Grid point 900 (189/192) ======================= q-point: (-0.57 -0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 339 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.994 ( 0.000 -1.304 -0.000) 1.304 1.066 ( -0.000 0.918 0.000) 0.918 1.093 ( 0.000 -5.566 -0.000) 5.566 1.308 ( 0.000 -9.598 -0.000) 9.598 2.580 ( -0.000 5.155 0.000) 5.155 3.358 ( 0.000 -14.834 -0.000) 14.834 3.663 ( 0.000 -20.129 -0.000) 20.129 4.937 ( -0.000 2.460 0.000) 2.460 5.718 ( -0.000 1.969 0.000) 1.969 5.796 ( 0.000 -1.624 -0.000) 1.624 10.212 ( -0.000 0.642 0.000) 0.642 12.662 ( -0.000 18.385 0.000) 18.385 ======================= Grid point 902 (190/192) ======================= q-point: ( 0.43 0.57 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.989 ( 1.405 -1.405 -0.000) 1.987 1.024 ( 2.926 -2.926 -0.000) 4.137 1.118 ( 1.670 -1.670 -0.000) 2.362 1.164 ( 3.663 -3.663 -0.000) 5.180 2.682 ( -3.545 3.545 0.000) 5.014 3.030 ( -0.725 0.725 0.000) 1.025 3.562 ( 19.279 -19.279 -0.000) 27.264 4.962 ( -1.384 1.384 0.000) 1.957 5.718 ( -1.880 1.880 0.000) 2.659 5.796 ( 1.855 -1.855 -0.000) 2.623 10.219 ( -0.311 0.311 0.000) 0.440 12.852 ( -10.483 10.483 0.000) 14.826 ======================= Grid point 981 (191/192) ======================= q-point: (-0.54 -0.46 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.970 ( 0.000 -0.989 -0.000) 0.989 0.998 ( 0.000 -3.719 -0.000) 3.719 1.080 ( -0.000 0.456 0.000) 0.456 1.148 ( 0.000 -6.205 -0.000) 6.205 2.709 ( -0.000 8.223 0.000) 8.223 3.127 ( 0.000 -8.314 -0.000) 8.314 3.286 ( 0.000 -17.702 -0.000) 17.702 4.976 ( -0.000 1.465 0.000) 1.465 5.746 ( -0.000 0.925 0.000) 0.925 5.767 ( 0.000 -1.181 -0.000) 1.181 10.222 ( -0.000 0.372 0.000) 0.372 12.957 ( -0.000 11.017 0.000) 11.017 ======================= Grid point 1063 (192/192) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.960 ( -0.000 0.000 0.000) 0.000 0.960 ( 0.000 0.000 0.000) 0.000 1.084 ( -0.000 0.000 0.000) 0.000 1.084 ( 0.000 0.000 0.000) 0.000 2.855 ( 0.000 -0.000 0.000) 0.000 3.044 ( -0.000 0.000 0.000) 0.000 3.044 ( -0.000 0.000 0.000) 0.000 4.991 ( 0.000 0.000 0.000) 0.000 5.755 ( 0.000 -0.000 0.000) 0.000 5.755 ( -0.000 0.000 0.000) 0.000 10.226 ( -0.000 0.000 0.000) 0.000 13.069 ( 0.000 -0.000 0.000) 0.000 =================== 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 3/23520 10.0 56.548 56.548 71.693 -0.000 -0.000 -0.000 3/23520 20.0 15.008 15.008 33.044 -0.000 -0.000 -0.000 3/23520 30.0 8.307 8.307 20.027 -0.000 -0.000 -0.000 3/23520 40.0 5.684 5.684 13.925 -0.000 -0.000 -0.000 3/23520 50.0 4.329 4.329 10.531 -0.000 -0.000 -0.000 3/23520 60.0 3.509 3.509 8.430 -0.000 -0.000 -0.000 3/23520 70.0 2.962 2.962 7.027 -0.000 -0.000 -0.000 3/23520 80.0 2.570 2.570 6.035 -0.000 -0.000 -0.000 3/23520 90.0 2.277 2.277 5.302 -0.000 -0.000 -0.000 3/23520 100.0 2.049 2.049 4.739 -0.000 -0.000 -0.000 3/23520 110.0 1.867 1.867 4.294 -0.000 -0.000 -0.000 3/23520 120.0 1.717 1.717 3.932 -0.000 -0.000 -0.000 3/23520 130.0 1.592 1.592 3.632 -0.000 -0.000 -0.000 3/23520 140.0 1.486 1.486 3.379 -0.000 -0.000 -0.000 3/23520 150.0 1.394 1.394 3.162 -0.000 -0.000 -0.000 3/23520 160.0 1.314 1.314 2.973 -0.000 -0.000 -0.000 3/23520 170.0 1.243 1.243 2.806 -0.000 -0.000 -0.000 3/23520 180.0 1.179 1.179 2.659 -0.000 -0.000 -0.000 3/23520 190.0 1.123 1.123 2.527 -0.000 -0.000 -0.000 3/23520 200.0 1.071 1.071 2.407 -0.000 -0.000 -0.000 3/23520 210.0 1.024 1.024 2.299 -0.000 -0.000 -0.000 3/23520 220.0 0.981 0.981 2.201 -0.000 -0.000 -0.000 3/23520 230.0 0.942 0.942 2.110 -0.000 -0.000 -0.000 3/23520 240.0 0.906 0.906 2.027 -0.000 -0.000 -0.000 3/23520 250.0 0.872 0.872 1.950 -0.000 -0.000 -0.000 3/23520 260.0 0.841 0.841 1.879 -0.000 -0.000 -0.000 3/23520 270.0 0.812 0.812 1.813 -0.000 -0.000 -0.000 3/23520 280.0 0.785 0.785 1.751 -0.000 -0.000 -0.000 3/23520 290.0 0.759 0.759 1.694 -0.000 -0.000 -0.000 3/23520 300.0 0.736 0.736 1.640 -0.000 -0.000 -0.000 3/23520 310.0 0.713 0.713 1.589 -0.000 -0.000 -0.000 3/23520 320.0 0.692 0.692 1.542 -0.000 -0.000 -0.000 3/23520 330.0 0.672 0.672 1.497 -0.000 -0.000 -0.000 3/23520 340.0 0.654 0.654 1.454 -0.000 -0.000 -0.000 3/23520 350.0 0.636 0.636 1.414 -0.000 -0.000 -0.000 3/23520 360.0 0.619 0.619 1.377 -0.000 -0.000 -0.000 3/23520 370.0 0.603 0.603 1.341 -0.000 -0.000 -0.000 3/23520 380.0 0.588 0.588 1.307 -0.000 -0.000 -0.000 3/23520 390.0 0.573 0.573 1.274 -0.000 -0.000 -0.000 3/23520 400.0 0.560 0.560 1.243 -0.000 -0.000 -0.000 3/23520 410.0 0.547 0.547 1.214 -0.000 -0.000 -0.000 3/23520 420.0 0.534 0.534 1.186 -0.000 -0.000 -0.000 3/23520 430.0 0.522 0.522 1.159 -0.000 -0.000 -0.000 3/23520 440.0 0.511 0.511 1.133 -0.000 -0.000 -0.000 3/23520 450.0 0.500 0.500 1.109 -0.000 -0.000 -0.000 3/23520 460.0 0.489 0.489 1.085 -0.000 -0.000 -0.000 3/23520 470.0 0.479 0.479 1.063 -0.000 -0.000 -0.000 3/23520 480.0 0.469 0.469 1.041 -0.000 -0.000 -0.000 3/23520 490.0 0.460 0.460 1.020 -0.000 -0.000 -0.000 3/23520 500.0 0.451 0.451 1.000 -0.000 -0.000 -0.000 3/23520 510.0 0.443 0.443 0.981 -0.000 -0.000 -0.000 3/23520 520.0 0.434 0.434 0.963 -0.000 -0.000 -0.000 3/23520 530.0 0.426 0.426 0.945 -0.000 -0.000 -0.000 3/23520 540.0 0.419 0.419 0.928 -0.000 -0.000 -0.000 3/23520 550.0 0.411 0.411 0.911 -0.000 -0.000 -0.000 3/23520 560.0 0.404 0.404 0.895 -0.000 -0.000 -0.000 3/23520 570.0 0.397 0.397 0.880 -0.000 -0.000 -0.000 3/23520 580.0 0.390 0.390 0.865 -0.000 -0.000 -0.000 3/23520 590.0 0.384 0.384 0.850 -0.000 -0.000 -0.000 3/23520 600.0 0.378 0.378 0.836 -0.000 -0.000 -0.000 3/23520 610.0 0.371 0.371 0.823 -0.000 -0.000 -0.000 3/23520 620.0 0.366 0.366 0.810 -0.000 -0.000 -0.000 3/23520 630.0 0.360 0.360 0.797 -0.000 -0.000 -0.000 3/23520 640.0 0.354 0.354 0.785 -0.000 -0.000 -0.000 3/23520 650.0 0.349 0.349 0.773 -0.000 -0.000 -0.000 3/23520 660.0 0.344 0.344 0.761 -0.000 -0.000 -0.000 3/23520 670.0 0.339 0.339 0.750 -0.000 -0.000 -0.000 3/23520 680.0 0.334 0.334 0.739 -0.000 -0.000 -0.000 3/23520 690.0 0.329 0.329 0.729 -0.000 -0.000 -0.000 3/23520 700.0 0.324 0.324 0.718 -0.000 -0.000 -0.000 3/23520 710.0 0.320 0.320 0.708 -0.000 -0.000 -0.000 3/23520 720.0 0.316 0.316 0.699 -0.000 -0.000 -0.000 3/23520 730.0 0.311 0.311 0.689 -0.000 -0.000 -0.000 3/23520 740.0 0.307 0.307 0.680 -0.000 -0.000 -0.000 3/23520 750.0 0.303 0.303 0.671 -0.000 -0.000 -0.000 3/23520 760.0 0.299 0.299 0.662 -0.000 -0.000 -0.000 3/23520 770.0 0.295 0.295 0.654 -0.000 -0.000 -0.000 3/23520 780.0 0.292 0.292 0.645 -0.000 -0.000 -0.000 3/23520 790.0 0.288 0.288 0.637 -0.000 -0.000 -0.000 3/23520 800.0 0.284 0.284 0.629 -0.000 -0.000 -0.000 3/23520 810.0 0.281 0.281 0.622 -0.000 -0.000 -0.000 3/23520 820.0 0.278 0.278 0.614 -0.000 -0.000 -0.000 3/23520 830.0 0.274 0.274 0.607 -0.000 -0.000 -0.000 3/23520 840.0 0.271 0.271 0.600 -0.000 -0.000 -0.000 3/23520 850.0 0.268 0.268 0.593 -0.000 -0.000 -0.000 3/23520 860.0 0.265 0.265 0.586 -0.000 -0.000 -0.000 3/23520 870.0 0.262 0.262 0.579 -0.000 -0.000 -0.000 3/23520 880.0 0.259 0.259 0.573 -0.000 -0.000 -0.000 3/23520 890.0 0.256 0.256 0.566 -0.000 -0.000 -0.000 3/23520 900.0 0.253 0.253 0.560 -0.000 -0.000 -0.000 3/23520 910.0 0.250 0.250 0.554 -0.000 -0.000 -0.000 3/23520 920.0 0.248 0.248 0.548 -0.000 -0.000 -0.000 3/23520 930.0 0.245 0.245 0.542 -0.000 -0.000 -0.000 3/23520 940.0 0.242 0.242 0.536 -0.000 -0.000 -0.000 3/23520 950.0 0.240 0.240 0.531 -0.000 -0.000 -0.000 3/23520 960.0 0.237 0.237 0.525 -0.000 -0.000 -0.000 3/23520 970.0 0.235 0.235 0.520 -0.000 -0.000 -0.000 3/23520 980.0 0.233 0.233 0.515 -0.000 -0.000 -0.000 3/23520 990.0 0.230 0.230 0.510 -0.000 -0.000 -0.000 3/23520 1000.0 0.228 0.228 0.504 -0.000 -0.000 -0.000 3/23520 Thermal conductivity related properties were written into "kappa-m114140.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 18:38:25]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|