----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:37:04]------------------------- 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: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) Number of symmetry operations in supercell: 384 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.340914408347515 0.000000000000000 0.000000000000000 b -1.670457204173757 2.893316749498405 0.000000000000000 c 0.000000000000000 0.000000000000000 12.805941649999999 Atomic positions (fractional): *1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 2 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 *3 S 0.33333333333333 0.66666666666667 0.87268829783166 32.065 4 S 0.33333333333333 0.66666666666667 0.62731170216834 32.065 5 S 0.66666666666667 0.33333333333333 0.37268829783166 32.065 6 S 0.66666666666667 0.33333333333333 0.12731170216834 32.065 *7 Nb 0.00000000000000 0.00000000000000 0.75000000000000 92.906 8 Nb 0.00000000000000 0.00000000000000 0.25000000000000 92.906 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.340914408347515 0.000000000000000 0.000000000000000 b -1.670457204173757 2.893316749498405 0.000000000000000 c 0.000000000000000 0.000000000000000 12.805941649999999 Atomic positions (fractional): *1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 1 2 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 2 *3 S 0.33333333333333 0.66666666666667 0.87268829783166 32.065 > 3 4 S 0.33333333333333 0.66666666666667 0.62731170216834 32.065 > 4 5 S 0.66666666666667 0.33333333333333 0.37268829783166 32.065 > 5 6 S 0.66666666666667 0.33333333333333 0.12731170216834 32.065 > 6 *7 Nb 0.00000000000000 0.00000000000000 0.75000000000000 92.906 > 7 8 Nb 0.00000000000000 0.00000000000000 0.25000000000000 92.906 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.363657633390060 0.000000000000000 0.000000000000000 b -6.681828816695028 11.573266997993620 0.000000000000000 c 0.000000000000000 0.000000000000000 12.805941649999999 Atomic positions (fractional): *1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 1 2 Li 0.25000000000000 0.00000000000000 0.00000000000000 6.941 > 1 3 Li 0.50000000000000 0.00000000000000 0.00000000000000 6.941 > 1 4 Li 0.75000000000000 0.00000000000000 0.00000000000000 6.941 > 1 5 Li 0.00000000000000 0.25000000000000 0.00000000000000 6.941 > 1 6 Li 0.25000000000000 0.25000000000000 0.00000000000000 6.941 > 1 7 Li 0.50000000000000 0.25000000000000 0.00000000000000 6.941 > 1 8 Li 0.75000000000000 0.25000000000000 0.00000000000000 6.941 > 1 9 Li 0.00000000000000 0.50000000000000 0.00000000000000 6.941 > 1 10 Li 0.25000000000000 0.50000000000000 0.00000000000000 6.941 > 1 11 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 1 12 Li 0.75000000000000 0.50000000000000 0.00000000000000 6.941 > 1 13 Li 0.00000000000000 0.75000000000000 0.00000000000000 6.941 > 1 14 Li 0.25000000000000 0.75000000000000 0.00000000000000 6.941 > 1 15 Li 0.50000000000000 0.75000000000000 0.00000000000000 6.941 > 1 16 Li 0.75000000000000 0.75000000000000 0.00000000000000 6.941 > 1 17 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 2 18 Li 0.25000000000000 0.00000000000000 0.50000000000000 6.941 > 2 19 Li 0.50000000000000 0.00000000000000 0.50000000000000 6.941 > 2 20 Li 0.75000000000000 0.00000000000000 0.50000000000000 6.941 > 2 21 Li 0.00000000000000 0.25000000000000 0.50000000000000 6.941 > 2 22 Li 0.25000000000000 0.25000000000000 0.50000000000000 6.941 > 2 23 Li 0.50000000000000 0.25000000000000 0.50000000000000 6.941 > 2 24 Li 0.75000000000000 0.25000000000000 0.50000000000000 6.941 > 2 25 Li 0.00000000000000 0.50000000000000 0.50000000000000 6.941 > 2 26 Li 0.25000000000000 0.50000000000000 0.50000000000000 6.941 > 2 27 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 2 28 Li 0.75000000000000 0.50000000000000 0.50000000000000 6.941 > 2 29 Li 0.00000000000000 0.75000000000000 0.50000000000000 6.941 > 2 30 Li 0.25000000000000 0.75000000000000 0.50000000000000 6.941 > 2 31 Li 0.50000000000000 0.75000000000000 0.50000000000000 6.941 > 2 32 Li 0.75000000000000 0.75000000000000 0.50000000000000 6.941 > 2 *33 S 0.08333333333333 0.16666666666667 0.87268829783166 32.065 > 3 34 S 0.33333333333333 0.16666666666667 0.87268829783166 32.065 > 3 35 S 0.58333333333333 0.16666666666667 0.87268829783166 32.065 > 3 36 S 0.83333333333333 0.16666666666667 0.87268829783166 32.065 > 3 37 S 0.08333333333333 0.41666666666667 0.87268829783166 32.065 > 3 38 S 0.33333333333333 0.41666666666667 0.87268829783166 32.065 > 3 39 S 0.58333333333333 0.41666666666667 0.87268829783166 32.065 > 3 40 S 0.83333333333333 0.41666666666667 0.87268829783166 32.065 > 3 41 S 0.08333333333333 0.66666666666667 0.87268829783166 32.065 > 3 42 S 0.33333333333333 0.66666666666667 0.87268829783166 32.065 > 3 43 S 0.58333333333333 0.66666666666667 0.87268829783166 32.065 > 3 44 S 0.83333333333333 0.66666666666667 0.87268829783166 32.065 > 3 45 S 0.08333333333333 0.91666666666667 0.87268829783166 32.065 > 3 46 S 0.33333333333333 0.91666666666667 0.87268829783166 32.065 > 3 47 S 0.58333333333333 0.91666666666667 0.87268829783166 32.065 > 3 48 S 0.83333333333333 0.91666666666667 0.87268829783166 32.065 > 3 49 S 0.08333333333333 0.16666666666667 0.62731170216834 32.065 > 4 50 S 0.33333333333333 0.16666666666667 0.62731170216834 32.065 > 4 51 S 0.58333333333333 0.16666666666667 0.62731170216834 32.065 > 4 52 S 0.83333333333333 0.16666666666667 0.62731170216834 32.065 > 4 53 S 0.08333333333333 0.41666666666667 0.62731170216834 32.065 > 4 54 S 0.33333333333333 0.41666666666667 0.62731170216834 32.065 > 4 55 S 0.58333333333333 0.41666666666667 0.62731170216834 32.065 > 4 56 S 0.83333333333333 0.41666666666667 0.62731170216834 32.065 > 4 57 S 0.08333333333333 0.66666666666667 0.62731170216834 32.065 > 4 58 S 0.33333333333333 0.66666666666667 0.62731170216834 32.065 > 4 59 S 0.58333333333333 0.66666666666667 0.62731170216834 32.065 > 4 60 S 0.83333333333333 0.66666666666667 0.62731170216834 32.065 > 4 61 S 0.08333333333333 0.91666666666667 0.62731170216834 32.065 > 4 62 S 0.33333333333333 0.91666666666667 0.62731170216834 32.065 > 4 63 S 0.58333333333333 0.91666666666667 0.62731170216834 32.065 > 4 64 S 0.83333333333333 0.91666666666667 0.62731170216834 32.065 > 4 65 S 0.16666666666667 0.08333333333333 0.37268829783166 32.065 > 5 66 S 0.41666666666667 0.08333333333333 0.37268829783166 32.065 > 5 67 S 0.66666666666667 0.08333333333333 0.37268829783166 32.065 > 5 68 S 0.91666666666667 0.08333333333333 0.37268829783166 32.065 > 5 69 S 0.16666666666667 0.33333333333333 0.37268829783166 32.065 > 5 70 S 0.41666666666667 0.33333333333333 0.37268829783166 32.065 > 5 71 S 0.66666666666667 0.33333333333333 0.37268829783166 32.065 > 5 72 S 0.91666666666667 0.33333333333333 0.37268829783166 32.065 > 5 73 S 0.16666666666667 0.58333333333333 0.37268829783166 32.065 > 5 74 S 0.41666666666667 0.58333333333333 0.37268829783166 32.065 > 5 75 S 0.66666666666667 0.58333333333333 0.37268829783166 32.065 > 5 76 S 0.91666666666667 0.58333333333333 0.37268829783166 32.065 > 5 77 S 0.16666666666667 0.83333333333333 0.37268829783166 32.065 > 5 78 S 0.41666666666667 0.83333333333333 0.37268829783166 32.065 > 5 79 S 0.66666666666667 0.83333333333333 0.37268829783166 32.065 > 5 80 S 0.91666666666667 0.83333333333333 0.37268829783166 32.065 > 5 81 S 0.16666666666667 0.08333333333333 0.12731170216834 32.065 > 6 82 S 0.41666666666667 0.08333333333333 0.12731170216834 32.065 > 6 83 S 0.66666666666667 0.08333333333333 0.12731170216834 32.065 > 6 84 S 0.91666666666667 0.08333333333333 0.12731170216834 32.065 > 6 85 S 0.16666666666667 0.33333333333333 0.12731170216834 32.065 > 6 86 S 0.41666666666667 0.33333333333333 0.12731170216834 32.065 > 6 87 S 0.66666666666667 0.33333333333333 0.12731170216834 32.065 > 6 88 S 0.91666666666667 0.33333333333333 0.12731170216834 32.065 > 6 89 S 0.16666666666667 0.58333333333333 0.12731170216834 32.065 > 6 90 S 0.41666666666667 0.58333333333333 0.12731170216834 32.065 > 6 91 S 0.66666666666667 0.58333333333333 0.12731170216834 32.065 > 6 92 S 0.91666666666667 0.58333333333333 0.12731170216834 32.065 > 6 93 S 0.16666666666667 0.83333333333333 0.12731170216834 32.065 > 6 94 S 0.41666666666667 0.83333333333333 0.12731170216834 32.065 > 6 95 S 0.66666666666667 0.83333333333333 0.12731170216834 32.065 > 6 96 S 0.91666666666667 0.83333333333333 0.12731170216834 32.065 > 6 *97 Nb 0.00000000000000 0.00000000000000 0.75000000000000 92.906 > 7 98 Nb 0.25000000000000 0.00000000000000 0.75000000000000 92.906 > 7 99 Nb 0.50000000000000 0.00000000000000 0.75000000000000 92.906 > 7 100 Nb 0.75000000000000 0.00000000000000 0.75000000000000 92.906 > 7 101 Nb 0.00000000000000 0.25000000000000 0.75000000000000 92.906 > 7 102 Nb 0.25000000000000 0.25000000000000 0.75000000000000 92.906 > 7 103 Nb 0.50000000000000 0.25000000000000 0.75000000000000 92.906 > 7 104 Nb 0.75000000000000 0.25000000000000 0.75000000000000 92.906 > 7 105 Nb 0.00000000000000 0.50000000000000 0.75000000000000 92.906 > 7 106 Nb 0.25000000000000 0.50000000000000 0.75000000000000 92.906 > 7 107 Nb 0.50000000000000 0.50000000000000 0.75000000000000 92.906 > 7 108 Nb 0.75000000000000 0.50000000000000 0.75000000000000 92.906 > 7 109 Nb 0.00000000000000 0.75000000000000 0.75000000000000 92.906 > 7 110 Nb 0.25000000000000 0.75000000000000 0.75000000000000 92.906 > 7 111 Nb 0.50000000000000 0.75000000000000 0.75000000000000 92.906 > 7 112 Nb 0.75000000000000 0.75000000000000 0.75000000000000 92.906 > 7 113 Nb 0.00000000000000 0.00000000000000 0.25000000000000 92.906 > 8 114 Nb 0.25000000000000 0.00000000000000 0.25000000000000 92.906 > 8 115 Nb 0.50000000000000 0.00000000000000 0.25000000000000 92.906 > 8 116 Nb 0.75000000000000 0.00000000000000 0.25000000000000 92.906 > 8 117 Nb 0.00000000000000 0.25000000000000 0.25000000000000 92.906 > 8 118 Nb 0.25000000000000 0.25000000000000 0.25000000000000 92.906 > 8 119 Nb 0.50000000000000 0.25000000000000 0.25000000000000 92.906 > 8 120 Nb 0.75000000000000 0.25000000000000 0.25000000000000 92.906 > 8 121 Nb 0.00000000000000 0.50000000000000 0.25000000000000 92.906 > 8 122 Nb 0.25000000000000 0.50000000000000 0.25000000000000 92.906 > 8 123 Nb 0.50000000000000 0.50000000000000 0.25000000000000 92.906 > 8 124 Nb 0.75000000000000 0.50000000000000 0.25000000000000 92.906 > 8 125 Nb 0.00000000000000 0.75000000000000 0.25000000000000 92.906 > 8 126 Nb 0.25000000000000 0.75000000000000 0.25000000000000 92.906 > 8 127 Nb 0.50000000000000 0.75000000000000 0.25000000000000 92.906 > 8 128 Nb 0.75000000000000 0.75000000000000 0.25000000000000 92.906 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 14.1445109 -0.0000000 0.0000000 -0.0000000 14.1445109 0.0000000 0.0000000 0.0000000 7.2563270 -------------------------- Born effective charges -------------------------- 1 Li 1.0209678 -0.0000000 0.0000000 0.0000000 1.0209678 0.0000000 0.0000000 0.0000000 2.1186142 2 Li 1.0209678 -0.0000000 0.0000000 0.0000000 1.0209678 0.0000000 0.0000000 0.0000000 2.1186142 3 S -0.3218852 0.0000000 0.0000000 0.0000000 -0.3218852 0.0000000 0.0000000 0.0000000 -1.0488187 4 S -0.3218852 0.0000000 0.0000000 0.0000000 -0.3218852 0.0000000 0.0000000 0.0000000 -1.0488187 5 S -0.3218852 0.0000000 0.0000000 0.0000000 -0.3218852 0.0000000 0.0000000 0.0000000 -1.0488187 6 S -0.3218852 0.0000000 0.0000000 0.0000000 -0.3218852 0.0000000 0.0000000 0.0000000 -1.0488187 7 Nb -0.3771975 -0.0000000 0.0000000 0.0000000 -0.3771975 0.0000000 0.0000000 0.0000000 -0.0209767 8 Nb -0.3771975 -0.0000000 0.0000000 0.0000000 -0.3771975 0.0000000 0.0000000 0.0000000 -0.0209767 ---------------------------------------------------------------------------- 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: 5136/5136 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 259 Number of blocks in projector: 200 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 123 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 76 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 60 Use standard eigh solver. Tree of FC basis block matrices: - (259, 253), data: False |-- (60, 57), data: True |-- (76, 76), data: True |-- (123, 120), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.012 Solver_block: 80 / 80 - Time: 0.218 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.246 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 384/384 Permutation basis: 5136/5136 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 259 Number of blocks in projector: 200 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 123 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 76 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 60 Use standard eigh solver. Tree of FC basis block matrices: - (259, 253), data: False |-- (60, 57), data: True |-- (76, 76), data: True |-- (123, 120), 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 22:37:10]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:37:10]------------------------- 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: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.340914408347515 0.000000000000000 0.000000000000000 b -1.670457204173757 2.893316749498405 0.000000000000000 c 0.000000000000000 0.000000000000000 12.805941649999999 Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 2 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 3 S 0.33333333333333 0.66666666666667 0.87268829783166 32.065 4 S 0.33333333333333 0.66666666666667 0.62731170216834 32.065 5 S 0.66666666666667 0.33333333333333 0.37268829783166 32.065 6 S 0.66666666666667 0.33333333333333 0.12731170216834 32.065 7 Nb 0.00000000000000 0.00000000000000 0.75000000000000 92.906 8 Nb 0.00000000000000 0.00000000000000 0.25000000000000 92.906 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.363657633390060 0.000000000000000 0.000000000000000 b -6.681828816695028 11.573266997993620 0.000000000000000 c 0.000000000000000 0.000000000000000 12.805941649999999 Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 1 2 Li 0.25000000000000 0.00000000000000 0.00000000000000 6.941 > 1 3 Li 0.50000000000000 0.00000000000000 0.00000000000000 6.941 > 1 4 Li 0.75000000000000 0.00000000000000 0.00000000000000 6.941 > 1 5 Li 0.00000000000000 0.25000000000000 0.00000000000000 6.941 > 1 6 Li 0.25000000000000 0.25000000000000 0.00000000000000 6.941 > 1 7 Li 0.50000000000000 0.25000000000000 0.00000000000000 6.941 > 1 8 Li 0.75000000000000 0.25000000000000 0.00000000000000 6.941 > 1 9 Li 0.00000000000000 0.50000000000000 0.00000000000000 6.941 > 1 10 Li 0.25000000000000 0.50000000000000 0.00000000000000 6.941 > 1 11 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 1 12 Li 0.75000000000000 0.50000000000000 0.00000000000000 6.941 > 1 13 Li 0.00000000000000 0.75000000000000 0.00000000000000 6.941 > 1 14 Li 0.25000000000000 0.75000000000000 0.00000000000000 6.941 > 1 15 Li 0.50000000000000 0.75000000000000 0.00000000000000 6.941 > 1 16 Li 0.75000000000000 0.75000000000000 0.00000000000000 6.941 > 1 17 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 17 18 Li 0.25000000000000 0.00000000000000 0.50000000000000 6.941 > 17 19 Li 0.50000000000000 0.00000000000000 0.50000000000000 6.941 > 17 20 Li 0.75000000000000 0.00000000000000 0.50000000000000 6.941 > 17 21 Li 0.00000000000000 0.25000000000000 0.50000000000000 6.941 > 17 22 Li 0.25000000000000 0.25000000000000 0.50000000000000 6.941 > 17 23 Li 0.50000000000000 0.25000000000000 0.50000000000000 6.941 > 17 24 Li 0.75000000000000 0.25000000000000 0.50000000000000 6.941 > 17 25 Li 0.00000000000000 0.50000000000000 0.50000000000000 6.941 > 17 26 Li 0.25000000000000 0.50000000000000 0.50000000000000 6.941 > 17 27 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 17 28 Li 0.75000000000000 0.50000000000000 0.50000000000000 6.941 > 17 29 Li 0.00000000000000 0.75000000000000 0.50000000000000 6.941 > 17 30 Li 0.25000000000000 0.75000000000000 0.50000000000000 6.941 > 17 31 Li 0.50000000000000 0.75000000000000 0.50000000000000 6.941 > 17 32 Li 0.75000000000000 0.75000000000000 0.50000000000000 6.941 > 17 33 S 0.08333333333333 0.16666666666667 0.87268829783166 32.065 > 33 34 S 0.33333333333333 0.16666666666667 0.87268829783166 32.065 > 33 35 S 0.58333333333333 0.16666666666667 0.87268829783166 32.065 > 33 36 S 0.83333333333333 0.16666666666667 0.87268829783166 32.065 > 33 37 S 0.08333333333333 0.41666666666667 0.87268829783166 32.065 > 33 38 S 0.33333333333333 0.41666666666667 0.87268829783166 32.065 > 33 39 S 0.58333333333333 0.41666666666667 0.87268829783166 32.065 > 33 40 S 0.83333333333333 0.41666666666667 0.87268829783166 32.065 > 33 41 S 0.08333333333333 0.66666666666667 0.87268829783166 32.065 > 33 42 S 0.33333333333333 0.66666666666667 0.87268829783166 32.065 > 33 43 S 0.58333333333333 0.66666666666667 0.87268829783166 32.065 > 33 44 S 0.83333333333333 0.66666666666667 0.87268829783166 32.065 > 33 45 S 0.08333333333333 0.91666666666667 0.87268829783166 32.065 > 33 46 S 0.33333333333333 0.91666666666667 0.87268829783166 32.065 > 33 47 S 0.58333333333333 0.91666666666667 0.87268829783166 32.065 > 33 48 S 0.83333333333333 0.91666666666667 0.87268829783166 32.065 > 33 49 S 0.08333333333333 0.16666666666667 0.62731170216834 32.065 > 49 50 S 0.33333333333333 0.16666666666667 0.62731170216834 32.065 > 49 51 S 0.58333333333333 0.16666666666667 0.62731170216834 32.065 > 49 52 S 0.83333333333333 0.16666666666667 0.62731170216834 32.065 > 49 53 S 0.08333333333333 0.41666666666667 0.62731170216834 32.065 > 49 54 S 0.33333333333333 0.41666666666667 0.62731170216834 32.065 > 49 55 S 0.58333333333333 0.41666666666667 0.62731170216834 32.065 > 49 56 S 0.83333333333333 0.41666666666667 0.62731170216834 32.065 > 49 57 S 0.08333333333333 0.66666666666667 0.62731170216834 32.065 > 49 58 S 0.33333333333333 0.66666666666667 0.62731170216834 32.065 > 49 59 S 0.58333333333333 0.66666666666667 0.62731170216834 32.065 > 49 60 S 0.83333333333333 0.66666666666667 0.62731170216834 32.065 > 49 61 S 0.08333333333333 0.91666666666667 0.62731170216834 32.065 > 49 62 S 0.33333333333333 0.91666666666667 0.62731170216834 32.065 > 49 63 S 0.58333333333333 0.91666666666667 0.62731170216834 32.065 > 49 64 S 0.83333333333333 0.91666666666667 0.62731170216834 32.065 > 49 65 S 0.16666666666667 0.08333333333333 0.37268829783166 32.065 > 65 66 S 0.41666666666667 0.08333333333333 0.37268829783166 32.065 > 65 67 S 0.66666666666667 0.08333333333333 0.37268829783166 32.065 > 65 68 S 0.91666666666667 0.08333333333333 0.37268829783166 32.065 > 65 69 S 0.16666666666667 0.33333333333333 0.37268829783166 32.065 > 65 70 S 0.41666666666667 0.33333333333333 0.37268829783166 32.065 > 65 71 S 0.66666666666667 0.33333333333333 0.37268829783166 32.065 > 65 72 S 0.91666666666667 0.33333333333333 0.37268829783166 32.065 > 65 73 S 0.16666666666667 0.58333333333333 0.37268829783166 32.065 > 65 74 S 0.41666666666667 0.58333333333333 0.37268829783166 32.065 > 65 75 S 0.66666666666667 0.58333333333333 0.37268829783166 32.065 > 65 76 S 0.91666666666667 0.58333333333333 0.37268829783166 32.065 > 65 77 S 0.16666666666667 0.83333333333333 0.37268829783166 32.065 > 65 78 S 0.41666666666667 0.83333333333333 0.37268829783166 32.065 > 65 79 S 0.66666666666667 0.83333333333333 0.37268829783166 32.065 > 65 80 S 0.91666666666667 0.83333333333333 0.37268829783166 32.065 > 65 81 S 0.16666666666667 0.08333333333333 0.12731170216834 32.065 > 81 82 S 0.41666666666667 0.08333333333333 0.12731170216834 32.065 > 81 83 S 0.66666666666667 0.08333333333333 0.12731170216834 32.065 > 81 84 S 0.91666666666667 0.08333333333333 0.12731170216834 32.065 > 81 85 S 0.16666666666667 0.33333333333333 0.12731170216834 32.065 > 81 86 S 0.41666666666667 0.33333333333333 0.12731170216834 32.065 > 81 87 S 0.66666666666667 0.33333333333333 0.12731170216834 32.065 > 81 88 S 0.91666666666667 0.33333333333333 0.12731170216834 32.065 > 81 89 S 0.16666666666667 0.58333333333333 0.12731170216834 32.065 > 81 90 S 0.41666666666667 0.58333333333333 0.12731170216834 32.065 > 81 91 S 0.66666666666667 0.58333333333333 0.12731170216834 32.065 > 81 92 S 0.91666666666667 0.58333333333333 0.12731170216834 32.065 > 81 93 S 0.16666666666667 0.83333333333333 0.12731170216834 32.065 > 81 94 S 0.41666666666667 0.83333333333333 0.12731170216834 32.065 > 81 95 S 0.66666666666667 0.83333333333333 0.12731170216834 32.065 > 81 96 S 0.91666666666667 0.83333333333333 0.12731170216834 32.065 > 81 97 Nb 0.00000000000000 0.00000000000000 0.75000000000000 92.906 > 97 98 Nb 0.25000000000000 0.00000000000000 0.75000000000000 92.906 > 97 99 Nb 0.50000000000000 0.00000000000000 0.75000000000000 92.906 > 97 100 Nb 0.75000000000000 0.00000000000000 0.75000000000000 92.906 > 97 101 Nb 0.00000000000000 0.25000000000000 0.75000000000000 92.906 > 97 102 Nb 0.25000000000000 0.25000000000000 0.75000000000000 92.906 > 97 103 Nb 0.50000000000000 0.25000000000000 0.75000000000000 92.906 > 97 104 Nb 0.75000000000000 0.25000000000000 0.75000000000000 92.906 > 97 105 Nb 0.00000000000000 0.50000000000000 0.75000000000000 92.906 > 97 106 Nb 0.25000000000000 0.50000000000000 0.75000000000000 92.906 > 97 107 Nb 0.50000000000000 0.50000000000000 0.75000000000000 92.906 > 97 108 Nb 0.75000000000000 0.50000000000000 0.75000000000000 92.906 > 97 109 Nb 0.00000000000000 0.75000000000000 0.75000000000000 92.906 > 97 110 Nb 0.25000000000000 0.75000000000000 0.75000000000000 92.906 > 97 111 Nb 0.50000000000000 0.75000000000000 0.75000000000000 92.906 > 97 112 Nb 0.75000000000000 0.75000000000000 0.75000000000000 92.906 > 97 113 Nb 0.00000000000000 0.00000000000000 0.25000000000000 92.906 > 113 114 Nb 0.25000000000000 0.00000000000000 0.25000000000000 92.906 > 113 115 Nb 0.50000000000000 0.00000000000000 0.25000000000000 92.906 > 113 116 Nb 0.75000000000000 0.00000000000000 0.25000000000000 92.906 > 113 117 Nb 0.00000000000000 0.25000000000000 0.25000000000000 92.906 > 113 118 Nb 0.25000000000000 0.25000000000000 0.25000000000000 92.906 > 113 119 Nb 0.50000000000000 0.25000000000000 0.25000000000000 92.906 > 113 120 Nb 0.75000000000000 0.25000000000000 0.25000000000000 92.906 > 113 121 Nb 0.00000000000000 0.50000000000000 0.25000000000000 92.906 > 113 122 Nb 0.25000000000000 0.50000000000000 0.25000000000000 92.906 > 113 123 Nb 0.50000000000000 0.50000000000000 0.25000000000000 92.906 > 113 124 Nb 0.75000000000000 0.50000000000000 0.25000000000000 92.906 > 113 125 Nb 0.00000000000000 0.75000000000000 0.25000000000000 92.906 > 113 126 Nb 0.25000000000000 0.75000000000000 0.25000000000000 92.906 > 113 127 Nb 0.50000000000000 0.75000000000000 0.25000000000000 92.906 > 113 128 Nb 0.75000000000000 0.75000000000000 0.25000000000000 92.906 > 113 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 14.1445109 -0.0000000 0.0000000 -0.0000000 14.1445109 0.0000000 0.0000000 0.0000000 7.2563270 -------------------------- Born effective charges -------------------------- 1 Li 1.0209678 -0.0000000 0.0000000 0.0000000 1.0209678 0.0000000 0.0000000 0.0000000 2.1186142 2 Li 1.0209678 -0.0000000 0.0000000 0.0000000 1.0209678 0.0000000 0.0000000 0.0000000 2.1186142 3 S -0.3218852 0.0000000 0.0000000 0.0000000 -0.3218852 0.0000000 0.0000000 0.0000000 -1.0488187 4 S -0.3218852 0.0000000 0.0000000 0.0000000 -0.3218852 0.0000000 0.0000000 0.0000000 -1.0488187 5 S -0.3218852 0.0000000 0.0000000 0.0000000 -0.3218852 0.0000000 0.0000000 0.0000000 -1.0488187 6 S -0.3218852 0.0000000 0.0000000 0.0000000 -0.3218852 0.0000000 0.0000000 0.0000000 -1.0488187 7 Nb -0.3771975 -0.0000000 0.0000000 0.0000000 -0.3771975 0.0000000 0.0000000 0.0000000 -0.0209767 8 Nb -0.3771975 -0.0000000 0.0000000 0.0000000 -0.3771975 0.0000000 0.0000000 0.0000000 -0.0209767 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000001 (xyx) -0.00000001 (xyx) -0.00000001 (xxy) 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 22:37:17]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:37:18]------------------------- 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: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.340914408347515 0.000000000000000 0.000000000000000 b -1.670457204173757 2.893316749498405 0.000000000000000 c 0.000000000000000 0.000000000000000 12.805941649999999 Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 2 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 3 S 0.33333333333333 0.66666666666667 0.87268829783166 32.065 4 S 0.33333333333333 0.66666666666667 0.62731170216834 32.065 5 S 0.66666666666667 0.33333333333333 0.37268829783166 32.065 6 S 0.66666666666667 0.33333333333333 0.12731170216834 32.065 7 Nb 0.00000000000000 0.00000000000000 0.75000000000000 92.906 8 Nb 0.00000000000000 0.00000000000000 0.25000000000000 92.906 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.363657633390060 0.000000000000000 0.000000000000000 b -6.681828816695028 11.573266997993620 0.000000000000000 c 0.000000000000000 0.000000000000000 12.805941649999999 Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 1 2 Li 0.25000000000000 0.00000000000000 0.00000000000000 6.941 > 1 3 Li 0.50000000000000 0.00000000000000 0.00000000000000 6.941 > 1 4 Li 0.75000000000000 0.00000000000000 0.00000000000000 6.941 > 1 5 Li 0.00000000000000 0.25000000000000 0.00000000000000 6.941 > 1 6 Li 0.25000000000000 0.25000000000000 0.00000000000000 6.941 > 1 7 Li 0.50000000000000 0.25000000000000 0.00000000000000 6.941 > 1 8 Li 0.75000000000000 0.25000000000000 0.00000000000000 6.941 > 1 9 Li 0.00000000000000 0.50000000000000 0.00000000000000 6.941 > 1 10 Li 0.25000000000000 0.50000000000000 0.00000000000000 6.941 > 1 11 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 1 12 Li 0.75000000000000 0.50000000000000 0.00000000000000 6.941 > 1 13 Li 0.00000000000000 0.75000000000000 0.00000000000000 6.941 > 1 14 Li 0.25000000000000 0.75000000000000 0.00000000000000 6.941 > 1 15 Li 0.50000000000000 0.75000000000000 0.00000000000000 6.941 > 1 16 Li 0.75000000000000 0.75000000000000 0.00000000000000 6.941 > 1 17 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 17 18 Li 0.25000000000000 0.00000000000000 0.50000000000000 6.941 > 17 19 Li 0.50000000000000 0.00000000000000 0.50000000000000 6.941 > 17 20 Li 0.75000000000000 0.00000000000000 0.50000000000000 6.941 > 17 21 Li 0.00000000000000 0.25000000000000 0.50000000000000 6.941 > 17 22 Li 0.25000000000000 0.25000000000000 0.50000000000000 6.941 > 17 23 Li 0.50000000000000 0.25000000000000 0.50000000000000 6.941 > 17 24 Li 0.75000000000000 0.25000000000000 0.50000000000000 6.941 > 17 25 Li 0.00000000000000 0.50000000000000 0.50000000000000 6.941 > 17 26 Li 0.25000000000000 0.50000000000000 0.50000000000000 6.941 > 17 27 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 17 28 Li 0.75000000000000 0.50000000000000 0.50000000000000 6.941 > 17 29 Li 0.00000000000000 0.75000000000000 0.50000000000000 6.941 > 17 30 Li 0.25000000000000 0.75000000000000 0.50000000000000 6.941 > 17 31 Li 0.50000000000000 0.75000000000000 0.50000000000000 6.941 > 17 32 Li 0.75000000000000 0.75000000000000 0.50000000000000 6.941 > 17 33 S 0.08333333333333 0.16666666666667 0.87268829783166 32.065 > 33 34 S 0.33333333333333 0.16666666666667 0.87268829783166 32.065 > 33 35 S 0.58333333333333 0.16666666666667 0.87268829783166 32.065 > 33 36 S 0.83333333333333 0.16666666666667 0.87268829783166 32.065 > 33 37 S 0.08333333333333 0.41666666666667 0.87268829783166 32.065 > 33 38 S 0.33333333333333 0.41666666666667 0.87268829783166 32.065 > 33 39 S 0.58333333333333 0.41666666666667 0.87268829783166 32.065 > 33 40 S 0.83333333333333 0.41666666666667 0.87268829783166 32.065 > 33 41 S 0.08333333333333 0.66666666666667 0.87268829783166 32.065 > 33 42 S 0.33333333333333 0.66666666666667 0.87268829783166 32.065 > 33 43 S 0.58333333333333 0.66666666666667 0.87268829783166 32.065 > 33 44 S 0.83333333333333 0.66666666666667 0.87268829783166 32.065 > 33 45 S 0.08333333333333 0.91666666666667 0.87268829783166 32.065 > 33 46 S 0.33333333333333 0.91666666666667 0.87268829783166 32.065 > 33 47 S 0.58333333333333 0.91666666666667 0.87268829783166 32.065 > 33 48 S 0.83333333333333 0.91666666666667 0.87268829783166 32.065 > 33 49 S 0.08333333333333 0.16666666666667 0.62731170216834 32.065 > 49 50 S 0.33333333333333 0.16666666666667 0.62731170216834 32.065 > 49 51 S 0.58333333333333 0.16666666666667 0.62731170216834 32.065 > 49 52 S 0.83333333333333 0.16666666666667 0.62731170216834 32.065 > 49 53 S 0.08333333333333 0.41666666666667 0.62731170216834 32.065 > 49 54 S 0.33333333333333 0.41666666666667 0.62731170216834 32.065 > 49 55 S 0.58333333333333 0.41666666666667 0.62731170216834 32.065 > 49 56 S 0.83333333333333 0.41666666666667 0.62731170216834 32.065 > 49 57 S 0.08333333333333 0.66666666666667 0.62731170216834 32.065 > 49 58 S 0.33333333333333 0.66666666666667 0.62731170216834 32.065 > 49 59 S 0.58333333333333 0.66666666666667 0.62731170216834 32.065 > 49 60 S 0.83333333333333 0.66666666666667 0.62731170216834 32.065 > 49 61 S 0.08333333333333 0.91666666666667 0.62731170216834 32.065 > 49 62 S 0.33333333333333 0.91666666666667 0.62731170216834 32.065 > 49 63 S 0.58333333333333 0.91666666666667 0.62731170216834 32.065 > 49 64 S 0.83333333333333 0.91666666666667 0.62731170216834 32.065 > 49 65 S 0.16666666666667 0.08333333333333 0.37268829783166 32.065 > 65 66 S 0.41666666666667 0.08333333333333 0.37268829783166 32.065 > 65 67 S 0.66666666666667 0.08333333333333 0.37268829783166 32.065 > 65 68 S 0.91666666666667 0.08333333333333 0.37268829783166 32.065 > 65 69 S 0.16666666666667 0.33333333333333 0.37268829783166 32.065 > 65 70 S 0.41666666666667 0.33333333333333 0.37268829783166 32.065 > 65 71 S 0.66666666666667 0.33333333333333 0.37268829783166 32.065 > 65 72 S 0.91666666666667 0.33333333333333 0.37268829783166 32.065 > 65 73 S 0.16666666666667 0.58333333333333 0.37268829783166 32.065 > 65 74 S 0.41666666666667 0.58333333333333 0.37268829783166 32.065 > 65 75 S 0.66666666666667 0.58333333333333 0.37268829783166 32.065 > 65 76 S 0.91666666666667 0.58333333333333 0.37268829783166 32.065 > 65 77 S 0.16666666666667 0.83333333333333 0.37268829783166 32.065 > 65 78 S 0.41666666666667 0.83333333333333 0.37268829783166 32.065 > 65 79 S 0.66666666666667 0.83333333333333 0.37268829783166 32.065 > 65 80 S 0.91666666666667 0.83333333333333 0.37268829783166 32.065 > 65 81 S 0.16666666666667 0.08333333333333 0.12731170216834 32.065 > 81 82 S 0.41666666666667 0.08333333333333 0.12731170216834 32.065 > 81 83 S 0.66666666666667 0.08333333333333 0.12731170216834 32.065 > 81 84 S 0.91666666666667 0.08333333333333 0.12731170216834 32.065 > 81 85 S 0.16666666666667 0.33333333333333 0.12731170216834 32.065 > 81 86 S 0.41666666666667 0.33333333333333 0.12731170216834 32.065 > 81 87 S 0.66666666666667 0.33333333333333 0.12731170216834 32.065 > 81 88 S 0.91666666666667 0.33333333333333 0.12731170216834 32.065 > 81 89 S 0.16666666666667 0.58333333333333 0.12731170216834 32.065 > 81 90 S 0.41666666666667 0.58333333333333 0.12731170216834 32.065 > 81 91 S 0.66666666666667 0.58333333333333 0.12731170216834 32.065 > 81 92 S 0.91666666666667 0.58333333333333 0.12731170216834 32.065 > 81 93 S 0.16666666666667 0.83333333333333 0.12731170216834 32.065 > 81 94 S 0.41666666666667 0.83333333333333 0.12731170216834 32.065 > 81 95 S 0.66666666666667 0.83333333333333 0.12731170216834 32.065 > 81 96 S 0.91666666666667 0.83333333333333 0.12731170216834 32.065 > 81 97 Nb 0.00000000000000 0.00000000000000 0.75000000000000 92.906 > 97 98 Nb 0.25000000000000 0.00000000000000 0.75000000000000 92.906 > 97 99 Nb 0.50000000000000 0.00000000000000 0.75000000000000 92.906 > 97 100 Nb 0.75000000000000 0.00000000000000 0.75000000000000 92.906 > 97 101 Nb 0.00000000000000 0.25000000000000 0.75000000000000 92.906 > 97 102 Nb 0.25000000000000 0.25000000000000 0.75000000000000 92.906 > 97 103 Nb 0.50000000000000 0.25000000000000 0.75000000000000 92.906 > 97 104 Nb 0.75000000000000 0.25000000000000 0.75000000000000 92.906 > 97 105 Nb 0.00000000000000 0.50000000000000 0.75000000000000 92.906 > 97 106 Nb 0.25000000000000 0.50000000000000 0.75000000000000 92.906 > 97 107 Nb 0.50000000000000 0.50000000000000 0.75000000000000 92.906 > 97 108 Nb 0.75000000000000 0.50000000000000 0.75000000000000 92.906 > 97 109 Nb 0.00000000000000 0.75000000000000 0.75000000000000 92.906 > 97 110 Nb 0.25000000000000 0.75000000000000 0.75000000000000 92.906 > 97 111 Nb 0.50000000000000 0.75000000000000 0.75000000000000 92.906 > 97 112 Nb 0.75000000000000 0.75000000000000 0.75000000000000 92.906 > 97 113 Nb 0.00000000000000 0.00000000000000 0.25000000000000 92.906 > 113 114 Nb 0.25000000000000 0.00000000000000 0.25000000000000 92.906 > 113 115 Nb 0.50000000000000 0.00000000000000 0.25000000000000 92.906 > 113 116 Nb 0.75000000000000 0.00000000000000 0.25000000000000 92.906 > 113 117 Nb 0.00000000000000 0.25000000000000 0.25000000000000 92.906 > 113 118 Nb 0.25000000000000 0.25000000000000 0.25000000000000 92.906 > 113 119 Nb 0.50000000000000 0.25000000000000 0.25000000000000 92.906 > 113 120 Nb 0.75000000000000 0.25000000000000 0.25000000000000 92.906 > 113 121 Nb 0.00000000000000 0.50000000000000 0.25000000000000 92.906 > 113 122 Nb 0.25000000000000 0.50000000000000 0.25000000000000 92.906 > 113 123 Nb 0.50000000000000 0.50000000000000 0.25000000000000 92.906 > 113 124 Nb 0.75000000000000 0.50000000000000 0.25000000000000 92.906 > 113 125 Nb 0.00000000000000 0.75000000000000 0.25000000000000 92.906 > 113 126 Nb 0.25000000000000 0.75000000000000 0.25000000000000 92.906 > 113 127 Nb 0.50000000000000 0.75000000000000 0.25000000000000 92.906 > 113 128 Nb 0.75000000000000 0.75000000000000 0.25000000000000 92.906 > 113 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 14.1445109 -0.0000000 0.0000000 -0.0000000 14.1445109 0.0000000 0.0000000 0.0000000 7.2563270 -------------------------- Born effective charges -------------------------- 1 Li 1.0209678 -0.0000000 0.0000000 0.0000000 1.0209678 0.0000000 0.0000000 0.0000000 2.1186142 2 Li 1.0209678 -0.0000000 0.0000000 0.0000000 1.0209678 0.0000000 0.0000000 0.0000000 2.1186142 3 S -0.3218852 0.0000000 0.0000000 0.0000000 -0.3218852 0.0000000 0.0000000 0.0000000 -1.0488187 4 S -0.3218852 0.0000000 0.0000000 0.0000000 -0.3218852 0.0000000 0.0000000 0.0000000 -1.0488187 5 S -0.3218852 0.0000000 0.0000000 0.0000000 -0.3218852 0.0000000 0.0000000 0.0000000 -1.0488187 6 S -0.3218852 0.0000000 0.0000000 0.0000000 -0.3218852 0.0000000 0.0000000 0.0000000 -1.0488187 7 Nb -0.3771975 -0.0000000 0.0000000 0.0000000 -0.3771975 0.0000000 0.0000000 0.0000000 -0.0209767 8 Nb -0.3771975 -0.0000000 0.0000000 0.0000000 -0.3771975 0.0000000 0.0000000 0.0000000 -0.0209767 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (xyx) -0.00000001 (xyx) -0.00000001 (xxy) 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 ... [ 17 17 4 ] 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: 0.83, Number of G-points: 291, Lambda: 0.30 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/99) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 99 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 1.839 ( 0.000 0.000 0.000) 0.000 1.839 ( 0.000 0.000 0.000) 0.000 2.877 ( 0.000 0.000 0.000) 0.000 6.411 ( 0.000 0.000 0.000) 0.000 6.411 ( 0.000 0.000 0.000) 0.000 7.349 ( 0.000 0.000 0.000) 0.000 7.349 ( 0.000 0.000 0.000) 0.000 8.261 ( 0.000 0.000 0.000) 0.000 8.261 ( 0.000 0.000 0.000) 0.000 8.996 ( 0.000 0.000 0.000) 0.000 8.996 ( 0.000 0.000 0.000) 0.000 9.995 ( 0.000 0.000 0.000) 0.000 10.370 ( 0.000 0.000 0.000) 0.000 10.811 ( 0.000 0.000 0.000) 0.000 10.811 ( 0.000 0.000 0.000) 0.000 10.911 ( 0.000 0.000 0.000) 0.000 10.911 ( 0.000 0.000 0.000) 0.000 11.140 ( 0.000 0.000 0.000) 0.000 12.291 ( 0.000 0.000 0.000) 0.000 12.590 ( 0.000 0.000 0.000) 0.000 13.777 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/99) ======================= q-point: ( 0.06 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.717 ( 31.133 17.975 0.000) 35.950 0.838 ( 35.220 20.334 0.000) 40.668 1.366 ( 57.316 33.092 0.000) 66.183 2.017 ( 14.348 8.284 0.000) 16.567 2.208 ( 28.170 16.264 0.000) 32.528 2.772 ( -7.779 -4.491 0.000) 8.982 6.438 ( 2.257 1.303 0.000) 2.606 6.626 ( 17.179 9.918 0.000) 19.836 7.363 ( 1.163 0.672 0.000) 1.343 7.828 ( 1.794 1.036 0.000) 2.071 8.275 ( 0.984 0.568 0.000) 1.136 8.284 ( 1.916 1.106 0.000) 2.212 9.011 ( 1.283 0.741 0.000) 1.482 9.081 ( 6.495 3.750 0.000) 7.500 9.935 ( -4.580 -2.644 0.000) 5.288 10.375 ( 0.709 0.409 0.000) 0.819 10.771 ( -5.406 -3.121 0.000) 6.243 10.796 ( -1.259 -0.727 0.000) 1.454 10.846 ( -4.988 -2.880 0.000) 5.760 10.905 ( -0.533 -0.308 0.000) 0.615 11.246 ( 5.883 3.397 0.000) 6.793 12.208 ( -6.936 -4.005 0.000) 8.009 12.496 ( -7.748 -4.473 0.000) 8.947 13.297 ( -35.737 -20.633 0.000) 41.266 ======================= Grid point 2 (3/99) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.469 ( 32.981 19.042 0.000) 38.084 1.643 ( 33.077 19.097 0.000) 38.194 2.455 ( 21.699 12.528 0.000) 25.056 2.600 ( -4.814 -2.780 0.000) 5.559 2.669 ( 53.186 30.707 0.000) 61.414 2.995 ( 36.263 20.937 0.000) 41.873 6.514 ( 4.144 2.392 0.000) 4.785 7.143 ( 25.319 14.618 0.000) 29.236 7.403 ( 2.200 1.270 0.000) 2.541 7.883 ( 2.751 1.588 0.000) 3.176 8.298 ( 0.804 0.464 0.000) 0.929 8.348 ( 3.385 1.955 0.000) 3.909 9.055 ( 2.406 1.389 0.000) 2.778 9.257 ( 7.745 4.472 0.000) 8.943 9.812 ( -5.154 -2.976 0.000) 5.952 10.418 ( 3.244 1.873 0.000) 3.746 10.553 ( -12.075 -6.972 0.000) 13.943 10.743 ( -5.388 -3.111 0.000) 6.221 10.752 ( -2.416 -1.395 0.000) 2.789 10.885 ( -1.203 -0.695 0.000) 1.389 11.367 ( 4.154 2.399 0.000) 4.797 11.974 ( -12.684 -7.323 0.000) 14.646 12.245 ( -13.276 -7.665 0.000) 15.330 12.419 ( -33.282 -19.215 0.000) 38.430 ======================= Grid point 3 (4/99) ======================= q-point: ( 0.18 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.258 ( 33.797 19.513 0.000) 39.025 2.381 ( 29.600 17.089 0.000) 34.179 2.625 ( 7.974 4.604 0.000) 9.207 2.989 ( 23.067 13.318 0.000) 26.635 3.821 ( 38.776 22.387 0.000) 44.775 3.852 ( 41.418 23.912 0.000) 47.825 6.627 ( 5.374 3.103 0.000) 6.205 7.465 ( 3.017 1.742 0.000) 3.483 7.755 ( 25.730 14.855 0.000) 29.710 7.956 ( 3.647 2.105 0.000) 4.211 8.311 ( 0.448 0.259 0.000) 0.517 8.437 ( 4.117 2.377 0.000) 4.753 9.122 ( 3.237 1.869 0.000) 3.737 9.427 ( 6.636 3.831 0.000) 7.663 9.717 ( -3.034 -1.752 0.000) 3.504 10.207 ( -16.335 -9.431 0.000) 18.862 10.525 ( 5.456 3.150 0.000) 6.300 10.613 ( -4.721 -2.726 0.000) 5.452 10.684 ( -3.370 -1.945 0.000) 3.891 10.848 ( -1.962 -1.133 0.000) 2.266 11.433 ( 1.285 0.742 0.000) 1.484 11.631 ( -16.014 -9.246 0.000) 18.491 11.856 ( -15.236 -8.797 0.000) 17.593 11.891 ( -16.405 -9.471 0.000) 18.943 ======================= Grid point 4 (5/99) ======================= q-point: ( 0.24 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.930 ( 21.531 12.431 0.000) 24.862 3.023 ( 24.984 14.425 0.000) 28.850 3.087 ( 32.321 18.660 0.000) 37.321 3.510 ( 20.856 12.041 0.000) 24.083 4.576 ( 28.742 16.594 0.000) 33.188 4.794 ( 34.608 19.981 0.000) 39.962 6.760 ( 5.802 3.350 0.000) 6.700 7.542 ( 3.536 2.042 0.000) 4.083 8.074 ( 6.976 4.028 0.000) 8.055 8.236 ( 6.931 4.002 0.000) 8.003 8.401 ( 14.992 8.656 0.000) 17.311 8.535 ( 4.067 2.348 0.000) 4.696 9.204 ( 3.675 2.122 0.000) 4.244 9.564 ( 4.828 2.787 0.000) 5.575 9.584 ( -11.217 -6.476 0.000) 12.953 9.940 ( -2.538 -1.465 0.000) 2.931 10.537 ( -1.885 -1.088 0.000) 2.176 10.597 ( -3.928 -2.268 0.000) 4.535 10.637 ( 2.630 1.519 0.000) 3.037 10.794 ( -2.610 -1.507 0.000) 3.014 11.260 ( -14.214 -8.207 0.000) 16.413 11.416 ( -2.937 -1.696 0.000) 3.392 11.498 ( -16.442 -9.493 0.000) 18.985 11.628 ( -5.767 -3.329 0.000) 6.659 ======================= Grid point 5 (6/99) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.499 ( 26.627 15.373 0.000) 30.747 3.548 ( 19.613 11.324 0.000) 22.647 3.848 ( 31.277 18.058 0.000) 36.115 3.952 ( 16.536 9.547 0.000) 19.094 5.166 ( 21.182 12.229 0.000) 24.459 5.446 ( 20.943 12.092 0.000) 24.183 6.893 ( 5.429 3.134 0.000) 6.269 7.627 ( 3.652 2.109 0.000) 4.218 8.251 ( -1.397 -0.807 0.000) 1.613 8.312 ( 13.562 7.830 0.000) 15.660 8.624 ( 3.427 1.979 0.000) 3.957 8.807 ( 14.281 8.245 0.000) 16.490 9.265 ( -13.677 -7.896 0.000) 15.792 9.291 ( 3.636 2.099 0.000) 4.198 9.648 ( 2.275 1.314 0.000) 2.627 10.023 ( 7.152 4.129 0.000) 8.259 10.504 ( -3.868 -2.233 0.000) 4.467 10.511 ( -0.731 -0.422 0.000) 0.844 10.550 ( -10.417 -6.014 0.000) 12.028 10.728 ( -2.883 -1.664 0.000) 3.329 11.044 ( -5.528 -3.191 0.000) 6.383 11.178 ( -8.016 -4.628 0.000) 9.256 11.310 ( -5.502 -3.176 0.000) 6.353 11.526 ( -3.851 -2.223 0.000) 4.447 ======================= Grid point 6 (7/99) ======================= q-point: ( 0.35 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.942 ( 14.016 8.092 0.000) 16.184 4.139 ( 27.046 15.615 0.000) 31.231 4.279 ( 11.186 6.459 0.000) 12.917 4.527 ( 26.050 15.040 0.000) 30.080 5.549 ( 10.895 6.291 0.000) 12.581 5.820 ( 12.390 7.154 0.000) 14.307 7.010 ( 4.372 2.524 0.000) 5.048 7.709 ( 3.234 1.867 0.000) 3.734 8.200 ( -2.862 -1.652 0.000) 3.304 8.678 ( 14.531 8.389 0.000) 16.779 8.693 ( 2.487 1.436 0.000) 2.871 8.997 ( 1.666 0.962 0.000) 1.924 9.000 ( -6.322 -3.650 0.000) 7.300 9.371 ( 3.079 1.777 0.000) 3.555 9.659 ( -2.568 -1.482 0.000) 2.965 10.219 ( 8.711 5.029 0.000) 10.059 10.290 ( -7.964 -4.598 0.000) 9.196 10.421 ( -3.139 -1.813 0.000) 3.625 10.485 ( -1.693 -0.977 0.000) 1.955 10.663 ( -2.597 -1.499 0.000) 2.998 10.889 ( -5.475 -3.161 0.000) 6.322 11.161 ( 2.626 1.516 0.000) 3.032 11.176 ( -5.737 -3.312 0.000) 6.624 11.427 ( -4.615 -2.664 0.000) 5.329 ======================= Grid point 7 (8/99) ======================= q-point: ( 0.41 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.207 ( 8.551 4.937 0.000) 9.874 4.478 ( 5.910 3.412 0.000) 6.824 4.725 ( 21.873 12.628 0.000) 25.257 5.041 ( 17.083 9.863 0.000) 19.725 5.692 ( 2.512 1.450 0.000) 2.900 6.067 ( 8.569 4.947 0.000) 9.895 7.095 ( 2.817 1.626 0.000) 3.253 7.775 ( 2.235 1.290 0.000) 2.581 8.123 ( -3.521 -2.033 0.000) 4.065 8.693 ( -6.277 -3.624 0.000) 7.248 8.740 ( 1.473 0.851 0.000) 1.701 8.950 ( -3.406 -1.967 0.000) 3.933 9.231 ( 18.302 10.567 0.000) 21.133 9.432 ( 2.058 1.188 0.000) 2.376 9.470 ( -12.098 -6.985 0.000) 13.970 10.263 ( 3.936 2.273 0.000) 4.545 10.326 ( -3.418 -1.973 0.000) 3.947 10.361 ( -1.963 -1.133 0.000) 2.267 10.501 ( 6.434 3.715 0.000) 7.429 10.611 ( -1.776 -1.025 0.000) 2.051 10.806 ( -2.128 -1.228 0.000) 2.457 11.045 ( -5.472 -3.159 0.000) 6.319 11.224 ( 2.304 1.330 0.000) 2.661 11.318 ( -4.244 -2.450 0.000) 4.900 ======================= Grid point 8 (9/99) ======================= q-point: ( 0.47 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.343 ( 2.964 1.711 0.000) 3.423 4.565 ( 1.687 0.974 0.000) 1.948 5.112 ( 9.641 5.566 0.000) 11.133 5.303 ( 5.120 2.956 0.000) 5.912 5.716 ( 0.186 0.108 0.000) 0.215 6.207 ( 3.099 1.789 0.000) 3.578 7.140 ( 0.970 0.560 0.000) 1.121 7.811 ( 0.798 0.461 0.000) 0.922 8.052 ( -1.980 -1.143 0.000) 2.287 8.581 ( -2.615 -1.510 0.000) 3.019 8.763 ( 0.485 0.280 0.000) 0.559 8.915 ( 0.686 0.396 0.000) 0.792 9.204 ( -8.267 -4.773 0.000) 9.546 9.465 ( 0.723 0.417 0.000) 0.834 9.618 ( 12.227 7.059 0.000) 14.118 10.165 ( -7.438 -4.294 0.000) 8.589 10.330 ( -0.654 -0.378 0.000) 0.755 10.362 ( 2.914 1.683 0.000) 3.365 10.582 ( -0.626 -0.361 0.000) 0.722 10.682 ( 7.008 4.046 0.000) 8.092 10.771 ( -0.842 -0.486 0.000) 0.973 10.912 ( -5.525 -3.190 0.000) 6.380 11.246 ( -1.626 -0.939 0.000) 1.877 11.262 ( 0.839 0.484 0.000) 0.969 ======================= Grid point 18 (10/99) ======================= q-point: ( 0.06 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.263 ( 18.729 32.439 0.000) 37.457 1.452 ( 20.324 35.201 0.000) 40.647 2.304 ( 24.557 42.533 0.000) 49.113 2.348 ( 18.838 32.628 0.000) 37.676 2.636 ( -3.989 -6.910 0.000) 7.979 2.759 ( 20.065 34.753 0.000) 40.130 6.493 ( 2.350 4.071 0.000) 4.700 6.984 ( 13.661 23.662 0.000) 27.322 7.390 ( 1.131 1.959 0.000) 2.262 7.866 ( 1.483 2.569 0.000) 2.966 8.286 ( 0.252 0.437 0.000) 0.505 8.334 ( 2.140 3.707 0.000) 4.280 9.042 ( 1.266 2.193 0.000) 2.532 9.207 ( 4.453 7.713 0.000) 8.906 9.845 ( -3.168 -5.487 0.000) 6.336 10.401 ( 1.403 2.431 0.000) 2.807 10.656 ( -4.843 -8.388 0.000) 9.685 10.693 ( -4.714 -8.165 0.000) 9.428 10.815 ( -0.527 -0.913 0.000) 1.054 10.895 ( -0.519 -0.899 0.000) 1.038 11.339 ( 2.714 4.701 0.000) 5.428 12.050 ( -6.541 -11.330 0.000) 13.082 12.324 ( -6.951 -12.039 0.000) 13.901 12.641 ( -21.441 -37.138 0.000) 42.883 ======================= Grid point 19 (11/99) ======================= q-point: ( 0.12 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.974 ( 25.578 29.302 0.000) 38.896 2.176 ( 22.470 31.226 0.000) 38.471 2.575 ( 2.038 1.816 0.000) 2.730 2.829 ( 16.992 23.183 0.000) 28.743 3.419 ( 37.361 40.360 0.000) 54.998 3.519 ( 27.539 28.839 0.000) 39.876 6.598 ( 3.660 5.770 0.000) 6.833 7.441 ( 2.087 2.494 0.000) 3.252 7.523 ( 19.970 21.446 0.000) 29.304 7.927 ( 2.385 2.689 0.000) 3.594 8.288 ( 0.409 -1.183 0.000) 1.252 8.431 ( 3.045 6.049 0.000) 6.772 9.098 ( 2.229 2.826 0.000) 3.599 9.367 ( 5.397 5.855 0.000) 7.963 9.743 ( -2.731 -3.329 0.000) 4.306 10.386 ( -14.872 -10.037 0.000) 17.942 10.481 ( 3.740 4.254 0.000) 5.664 10.539 ( -0.323 -12.103 0.000) 12.107 10.782 ( -3.164 0.758 0.000) 3.254 10.867 ( -1.381 -1.100 0.000) 1.765 11.417 ( 1.921 2.134 0.000) 2.871 11.761 ( -11.497 -13.299 0.000) 17.580 12.003 ( -16.023 -18.833 0.000) 24.727 12.024 ( -11.784 -13.634 0.000) 18.021 ======================= Grid point 20 (12/99) ======================= q-point: ( 0.18 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.719 ( 23.101 22.817 0.000) 32.469 2.800 ( 18.796 15.300 0.000) 24.236 2.854 ( 19.761 28.267 0.000) 34.490 3.363 ( 16.446 22.698 0.000) 28.030 4.262 ( 27.404 21.450 0.000) 34.801 4.414 ( 34.474 28.309 0.000) 44.608 6.733 ( 3.973 7.217 0.000) 8.238 7.513 ( 2.803 3.036 0.000) 4.132 8.013 ( 4.296 3.562 0.000) 5.581 8.071 ( 19.251 14.916 0.000) 24.353 8.282 ( 1.643 -2.432 0.000) 2.935 8.564 ( 3.035 10.014 0.000) 10.464 9.175 ( 2.846 3.324 0.000) 4.376 9.508 ( 4.907 3.774 0.000) 6.190 9.667 ( -4.436 -3.793 0.000) 5.836 10.024 ( -11.330 -7.504 0.000) 13.590 10.438 ( 1.533 -9.755 0.000) 9.875 10.599 ( 4.021 3.581 0.000) 5.385 10.722 ( -4.977 1.958 0.000) 5.348 10.824 ( -2.243 -1.196 0.000) 2.541 11.401 ( -13.239 -12.798 0.000) 18.414 11.438 ( -0.924 -0.377 0.000) 0.998 11.651 ( -14.101 -13.765 0.000) 19.706 11.679 ( -6.862 -8.399 0.000) 10.846 ======================= Grid point 21 (13/99) ======================= q-point: ( 0.24 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.235 ( 21.947 17.609 0.000) 28.138 3.435 ( 15.065 25.293 0.000) 29.439 3.517 ( 29.117 22.892 0.000) 37.039 3.847 ( 13.089 20.536 0.000) 24.352 4.897 ( 23.723 14.244 0.000) 27.671 5.175 ( 25.263 16.547 0.000) 30.199 6.878 ( 3.417 8.151 0.000) 8.838 7.600 ( 3.088 3.766 0.000) 4.870 8.178 ( 9.538 6.280 0.000) 11.419 8.242 ( 0.061 -2.277 0.000) 2.278 8.499 ( 13.169 4.194 0.000) 13.821 8.763 ( 5.429 15.114 0.000) 16.059 9.262 ( 2.941 3.586 0.000) 4.638 9.418 ( -13.312 -9.318 0.000) 16.250 9.611 ( 3.500 1.721 0.000) 3.900 9.962 ( 3.874 3.244 0.000) 5.053 10.388 ( 2.730 -8.200 0.000) 8.643 10.621 ( -4.099 -4.400 0.000) 6.014 10.652 ( -5.549 2.510 0.000) 6.090 10.765 ( -2.929 -1.253 0.000) 3.186 11.106 ( -6.889 -5.760 0.000) 8.980 11.281 ( -11.941 -11.295 0.000) 16.437 11.366 ( -4.778 -3.216 0.000) 5.760 11.541 ( -2.297 -5.213 0.000) 5.697 ======================= Grid point 22 (14/99) ======================= q-point: ( 0.29 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.847 ( 25.408 18.610 0.000) 31.494 3.894 ( 9.573 22.096 0.000) 24.080 4.227 ( 26.778 18.678 0.000) 32.649 4.230 ( 8.290 17.239 0.000) 19.129 5.373 ( 17.048 7.885 0.000) 18.783 5.640 ( 15.206 6.600 0.000) 16.576 7.013 ( 2.173 8.567 0.000) 8.838 7.695 ( 2.669 4.715 0.000) 5.418 8.205 ( -0.928 -3.237 0.000) 3.368 8.486 ( 15.879 8.965 0.000) 18.235 8.682 ( 4.324 4.586 0.000) 6.303 8.981 ( 3.192 7.114 0.000) 7.797 9.104 ( -11.260 -7.897 0.000) 13.753 9.342 ( 2.247 2.556 0.000) 3.403 9.670 ( 1.448 1.330 0.000) 1.966 10.124 ( 8.027 5.595 0.000) 9.785 10.356 ( 2.182 -7.051 0.000) 7.381 10.381 ( -10.339 -10.135 0.000) 14.478 10.579 ( -5.275 1.671 0.000) 5.534 10.700 ( -2.992 -0.956 0.000) 3.141 10.950 ( -6.818 -5.969 0.000) 9.062 11.129 ( 1.616 -0.292 0.000) 1.643 11.232 ( -5.455 -4.641 0.000) 7.162 11.451 ( -2.574 -5.063 0.000) 5.680 ======================= Grid point 23 (15/99) ======================= q-point: ( 0.35 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.222 ( 4.085 18.850 0.000) 19.288 4.466 ( 23.599 16.234 0.000) 28.644 4.486 ( 3.141 13.507 0.000) 13.867 4.814 ( 21.029 12.723 0.000) 24.578 5.637 ( 6.826 2.887 0.000) 7.411 5.905 ( 12.022 0.905 0.000) 12.056 7.124 ( 0.416 8.723 0.000) 8.733 7.785 ( 1.383 5.792 0.000) 5.955 8.146 ( -2.117 -2.919 0.000) 3.606 8.742 ( -2.124 -2.898 0.000) 3.593 8.775 ( 0.223 6.410 0.000) 6.414 8.985 ( -3.710 -2.449 0.000) 4.445 9.018 ( 13.577 5.691 0.000) 14.721 9.381 ( 0.721 -1.871 0.000) 2.005 9.636 ( -7.619 0.321 0.000) 7.625 10.208 ( 1.237 -3.329 0.000) 3.551 10.292 ( 1.776 -2.709 0.000) 3.239 10.348 ( 6.373 1.545 0.000) 6.557 10.497 ( -4.244 -0.056 0.000) 4.244 10.646 ( -2.544 -0.101 0.000) 2.546 10.821 ( -2.420 -3.495 0.000) 4.251 11.091 ( -4.754 -5.053 0.000) 6.938 11.185 ( 3.081 0.635 0.000) 3.146 11.346 ( -3.201 -5.168 0.000) 6.079 ======================= Grid point 24 (16/99) ======================= q-point: ( 0.41 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.422 ( -1.296 15.765 0.000) 15.818 4.620 ( -1.318 10.104 0.000) 10.189 4.962 ( 15.882 10.433 0.000) 19.002 5.196 ( 11.328 5.147 0.000) 12.443 5.713 ( 0.966 0.953 0.000) 1.357 6.085 ( 9.163 -3.196 0.000) 9.705 7.202 ( -1.870 8.915 0.000) 9.109 7.855 ( -0.849 6.664 0.000) 6.718 8.074 ( -2.707 -2.239 0.000) 3.514 8.602 ( -4.027 -5.365 0.000) 6.708 8.824 ( -2.426 7.079 0.000) 7.483 8.900 ( -0.524 -2.851 0.000) 2.898 9.254 ( -7.045 -10.332 0.000) 12.505 9.413 ( 18.096 6.724 0.000) 19.305 9.540 ( -4.562 5.798 0.000) 7.377 10.204 ( -3.843 -7.986 0.000) 8.862 10.285 ( 6.205 -0.418 0.000) 6.219 10.375 ( -3.738 1.002 0.000) 3.870 10.577 ( 8.313 3.408 0.000) 8.984 10.610 ( -1.590 0.782 0.000) 1.772 10.771 ( -0.535 -2.102 0.000) 2.169 10.959 ( -4.551 -5.271 0.000) 6.964 11.234 ( 2.213 -0.411 0.000) 2.251 11.249 ( -1.765 -4.253 0.000) 4.605 ======================= Grid point 25 (17/99) ======================= q-point: ( 0.47 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.492 ( -7.222 12.509 0.000) 14.444 4.657 ( -4.486 7.771 0.000) 8.973 5.173 ( -0.297 0.515 0.000) 0.595 5.314 ( 0.962 -1.667 0.000) 1.924 5.723 ( -0.388 0.672 0.000) 0.776 6.151 ( 3.986 -6.904 0.000) 7.972 7.233 ( -4.772 8.266 0.000) 9.544 7.883 ( -3.607 6.248 0.000) 7.214 8.032 ( 0.316 -0.547 0.000) 0.632 8.536 ( 1.671 -2.894 0.000) 3.342 8.839 ( -3.911 6.773 0.000) 7.821 8.910 ( 0.692 -1.199 0.000) 1.385 9.090 ( 2.902 -5.026 0.000) 5.804 9.537 ( -3.340 5.784 0.000) 6.679 9.660 ( 2.171 -3.760 0.000) 4.342 10.077 ( 1.940 -3.361 0.000) 3.881 10.346 ( 1.883 -3.262 0.000) 3.766 10.347 ( -1.107 1.917 0.000) 2.213 10.596 ( -0.871 1.509 0.000) 1.743 10.716 ( 0.946 -1.639 0.000) 1.893 10.755 ( 0.658 -1.139 0.000) 1.316 10.852 ( 0.986 -1.707 0.000) 1.971 11.211 ( 1.440 -2.495 0.000) 2.881 11.252 ( 0.834 -1.444 0.000) 1.668 ======================= Grid point 37 (18/99) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.621 ( 19.360 33.532 0.000) 38.719 2.719 ( 7.465 12.930 0.000) 14.930 2.840 ( 18.927 32.782 0.000) 37.853 3.347 ( 15.365 26.613 0.000) 30.730 4.115 ( 16.737 28.989 0.000) 33.474 4.238 ( 22.380 38.763 0.000) 44.759 6.740 ( 4.593 7.955 0.000) 9.185 7.504 ( 2.107 3.649 0.000) 4.213 7.966 ( 12.127 21.004 0.000) 24.253 7.994 ( 2.331 4.038 0.000) 4.663 8.258 ( -0.985 -1.705 0.000) 1.969 8.592 ( 5.683 9.844 0.000) 11.366 9.168 ( 2.265 3.923 0.000) 4.530 9.481 ( 3.000 5.196 0.000) 6.000 9.684 ( -1.881 -3.258 0.000) 3.762 10.114 ( -8.420 -14.583 0.000) 16.839 10.351 ( -3.421 -5.926 0.000) 6.843 10.580 ( 2.831 4.903 0.000) 5.661 10.777 ( -0.715 -1.238 0.000) 1.430 10.840 ( -0.903 -1.564 0.000) 1.806 11.444 ( 0.189 0.328 0.000) 0.378 11.454 ( -9.355 -16.203 0.000) 18.710 11.697 ( -6.711 -11.624 0.000) 13.422 11.707 ( -9.908 -17.162 0.000) 19.817 ======================= Grid point 38 (19/99) ======================= q-point: ( 0.18 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.095 ( 15.578 20.108 0.000) 25.436 3.316 ( 22.868 28.818 0.000) 36.788 3.475 ( 15.455 31.549 0.000) 35.131 3.872 ( 12.905 26.329 0.000) 29.321 4.672 ( 18.711 18.444 0.000) 26.273 4.950 ( 21.443 23.514 0.000) 31.823 6.911 ( 4.180 9.919 0.000) 10.764 7.590 ( 2.937 4.651 0.000) 5.501 8.108 ( 5.485 6.036 0.000) 8.157 8.221 ( -0.620 -2.288 0.000) 2.370 8.344 ( 11.659 11.128 0.000) 16.117 8.825 ( 5.971 14.491 0.000) 15.673 9.255 ( 2.704 4.479 0.000) 5.232 9.523 ( -9.420 -10.637 0.000) 14.209 9.572 ( 2.828 2.438 0.000) 3.734 9.954 ( -0.020 1.052 0.000) 1.052 10.271 ( 0.904 -6.287 0.000) 6.352 10.629 ( -1.287 -2.324 0.000) 2.657 10.735 ( -2.750 -0.878 0.000) 2.887 10.801 ( -2.094 -1.064 0.000) 2.349 11.156 ( -7.132 -9.507 0.000) 11.884 11.350 ( -10.969 -15.389 0.000) 18.899 11.415 ( -3.446 -1.914 0.000) 3.942 11.512 ( -2.768 -8.229 0.000) 8.682 ======================= Grid point 39 (20/99) ======================= q-point: ( 0.24 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.642 ( 20.995 22.206 0.000) 30.560 3.992 ( 23.304 23.257 0.000) 32.923 4.009 ( 9.356 30.064 0.000) 31.486 4.314 ( 7.459 24.443 0.000) 25.556 5.138 ( 18.048 9.328 0.000) 20.316 5.445 ( 15.405 9.859 0.000) 18.289 7.080 ( 2.618 11.359 0.000) 11.657 7.700 ( 3.194 6.151 0.000) 6.930 8.186 ( -0.573 -2.495 0.000) 2.561 8.330 ( 11.442 8.625 0.000) 14.329 8.611 ( 8.820 6.552 0.000) 10.988 9.040 ( 1.796 10.574 0.000) 10.726 9.216 ( -11.452 -10.511 0.000) 15.545 9.344 ( 1.726 4.189 0.000) 4.530 9.641 ( 3.274 1.893 0.000) 3.782 10.059 ( 5.848 5.993 0.000) 8.373 10.242 ( 2.435 -6.023 0.000) 6.497 10.439 ( -9.371 -12.651 0.000) 15.744 10.665 ( -3.911 -1.310 0.000) 4.125 10.747 ( -2.948 -0.511 0.000) 2.992 11.008 ( -7.594 -7.745 0.000) 10.847 11.098 ( 0.035 -3.088 0.000) 3.088 11.282 ( -6.145 -5.212 0.000) 8.057 11.419 ( -0.786 -6.566 0.000) 6.613 ======================= Grid point 40 (21/99) ======================= q-point: ( 0.29 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.247 ( 21.948 20.607 0.000) 30.106 4.410 ( 2.822 27.645 0.000) 27.789 4.587 ( 20.752 16.368 0.000) 26.430 4.624 ( 1.736 20.672 0.000) 20.745 5.489 ( 13.886 3.799 0.000) 14.396 5.712 ( 9.905 0.855 0.000) 9.942 7.229 ( 0.649 12.195 0.000) 12.213 7.823 ( 2.548 7.785 0.000) 8.192 8.151 ( -1.184 -1.298 0.000) 1.757 8.656 ( 12.840 6.840 0.000) 14.548 8.797 ( 5.028 5.857 0.000) 7.719 8.949 ( -5.616 -6.715 0.000) 8.754 9.053 ( -5.424 -0.763 0.000) 5.477 9.382 ( -1.112 1.633 0.000) 1.975 9.725 ( 0.282 4.175 0.000) 4.185 10.166 ( -4.465 -10.233 0.000) 11.165 10.220 ( 1.757 -6.225 0.000) 6.468 10.246 ( 7.856 5.993 0.000) 9.881 10.572 ( -4.583 -1.946 0.000) 4.979 10.693 ( -2.790 0.051 0.000) 2.790 10.825 ( -3.622 -5.960 0.000) 6.974 11.120 ( -5.312 -6.385 0.000) 8.306 11.135 ( 2.907 0.267 0.000) 2.919 11.328 ( -1.853 -6.698 0.000) 6.950 ======================= Grid point 41 (22/99) ======================= q-point: ( 0.35 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.673 ( -2.731 24.258 0.000) 24.412 4.793 ( 17.768 15.832 0.000) 23.798 4.799 ( -3.073 16.533 0.000) 16.816 5.031 ( 14.605 8.410 0.000) 16.853 5.689 ( 4.918 2.761 0.000) 5.640 5.860 ( 10.050 -4.737 0.000) 11.110 7.352 ( -1.328 13.074 0.000) 13.141 7.942 ( 0.951 9.346 0.000) 9.394 8.111 ( -3.000 -0.079 0.000) 3.002 8.628 ( -6.470 -7.124 0.000) 9.624 8.867 ( -0.722 -4.788 0.000) 4.842 8.956 ( -2.664 6.286 0.000) 6.827 9.146 ( 18.466 5.442 0.000) 19.251 9.292 ( -7.669 -5.693 0.000) 9.551 9.692 ( -5.622 4.819 0.000) 7.404 10.150 ( 6.917 -2.693 0.000) 7.422 10.158 ( -0.853 -8.367 0.000) 8.410 10.428 ( 3.426 3.360 0.000) 4.799 10.490 ( 0.426 0.303 0.000) 0.522 10.653 ( -2.117 0.616 0.000) 2.205 10.748 ( -0.272 -3.663 0.000) 3.673 10.971 ( -4.018 -6.610 0.000) 7.735 11.181 ( 2.680 -1.058 0.000) 2.881 11.226 ( -1.840 -6.350 0.000) 6.611 ======================= Grid point 42 (23/99) ======================= q-point: ( 0.41 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.813 ( -7.480 21.063 0.000) 22.352 4.861 ( -6.764 13.145 0.000) 14.783 5.148 ( 7.409 7.968 0.000) 10.881 5.251 ( 5.029 0.527 0.000) 5.056 5.749 ( -0.478 3.016 0.000) 3.054 5.958 ( 7.967 -8.426 0.000) 11.597 7.441 ( -4.696 13.868 0.000) 14.641 8.033 ( -2.687 10.396 0.000) 10.738 8.044 ( -2.975 -0.758 0.000) 3.070 8.477 ( -1.335 -6.752 0.000) 6.883 8.844 ( 4.725 -2.158 0.000) 5.195 8.994 ( -2.770 5.970 0.000) 6.581 9.061 ( -8.490 -5.402 0.000) 10.063 9.483 ( 13.942 -0.373 0.000) 13.947 9.675 ( -4.185 7.289 0.000) 8.405 10.025 ( -2.404 -8.997 0.000) 9.313 10.239 ( 5.564 -4.142 0.000) 6.936 10.402 ( -2.630 1.788 0.000) 3.181 10.625 ( 3.960 0.583 0.000) 4.003 10.636 ( 1.788 1.847 0.000) 2.570 10.723 ( 0.849 -2.606 0.000) 2.741 10.843 ( -3.141 -5.443 0.000) 6.284 11.152 ( 0.555 -5.082 0.000) 5.112 11.206 ( 2.035 -2.324 0.000) 3.089 ======================= Grid point 55 (24/99) ======================= q-point: ( 0.18 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.569 ( 15.007 25.993 0.000) 30.015 3.902 ( 16.305 28.242 0.000) 32.611 4.096 ( 16.590 28.734 0.000) 33.179 4.393 ( 13.798 23.899 0.000) 27.597 5.005 ( 8.334 14.435 0.000) 16.668 5.348 ( 8.921 15.451 0.000) 17.842 7.120 ( 5.966 10.334 0.000) 11.933 7.704 ( 3.729 6.459 0.000) 7.459 8.178 ( -0.925 -1.602 0.000) 1.849 8.271 ( 5.931 10.273 0.000) 11.863 8.558 ( 5.805 10.055 0.000) 11.610 9.084 ( 5.136 8.896 0.000) 10.272 9.268 ( -7.824 -13.552 0.000) 15.649 9.354 ( 2.909 5.039 0.000) 5.818 9.616 ( 1.560 2.702 0.000) 3.120 10.040 ( 3.771 6.531 0.000) 7.541 10.181 ( -1.653 -2.863 0.000) 3.306 10.456 ( -7.873 -13.637 0.000) 15.747 10.691 ( -1.858 -3.218 0.000) 3.716 10.775 ( -0.965 -1.672 0.000) 1.931 11.051 ( -7.668 -13.281 0.000) 15.336 11.068 ( -0.010 -0.017 0.000) 0.019 11.332 ( -4.838 -8.380 0.000) 9.676 11.368 ( -2.186 -3.787 0.000) 4.373 ======================= Grid point 56 (25/99) ======================= q-point: ( 0.24 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.126 ( 17.965 25.012 0.000) 30.795 4.443 ( 16.378 20.652 0.000) 26.358 4.617 ( 8.733 28.855 0.000) 30.147 4.804 ( 4.941 22.728 0.000) 23.259 5.276 ( 12.279 4.435 0.000) 13.055 5.586 ( 7.096 4.672 0.000) 8.496 7.318 ( 3.681 11.493 0.000) 12.068 7.847 ( 3.931 8.084 0.000) 8.989 8.162 ( -0.231 0.595 0.000) 0.638 8.525 ( 10.413 10.442 0.000) 14.747 8.752 ( 5.976 6.699 0.000) 8.977 8.995 ( -8.371 -11.104 0.000) 13.906 9.120 ( -3.868 -3.286 0.000) 5.075 9.438 ( -0.074 5.038 0.000) 5.038 9.724 ( 4.898 6.539 0.000) 8.169 10.137 ( 0.344 -4.379 0.000) 4.392 10.155 ( -8.094 -14.233 0.000) 16.374 10.197 ( 5.567 7.132 0.000) 9.048 10.611 ( -3.086 -3.570 0.000) 4.719 10.734 ( -1.966 -0.957 0.000) 2.186 10.829 ( -4.833 -7.979 0.000) 9.328 11.097 ( 1.713 0.758 0.000) 1.873 11.150 ( -5.946 -7.742 0.000) 9.762 11.288 ( -1.588 -6.102 0.000) 6.305 ======================= Grid point 57 (26/99) ======================= q-point: ( 0.29 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.676 ( 16.688 21.244 0.000) 27.014 4.879 ( 13.757 12.133 0.000) 18.343 4.963 ( -1.464 23.924 0.000) 23.969 5.035 ( -1.133 20.089 0.000) 20.121 5.531 ( 13.355 0.006 0.000) 13.355 5.720 ( 4.965 2.035 0.000) 5.365 7.483 ( 1.577 12.050 0.000) 12.153 7.998 ( 3.253 8.904 0.000) 9.480 8.177 ( -1.575 4.266 0.000) 4.547 8.684 ( -6.429 -4.604 0.000) 7.907 8.823 ( -1.625 -7.231 0.000) 7.412 8.904 ( 13.000 2.948 0.000) 13.330 9.023 ( -0.194 2.490 0.000) 2.498 9.408 ( -7.563 -0.250 0.000) 7.567 9.816 ( -2.983 4.068 0.000) 5.044 10.005 ( 4.931 -4.344 0.000) 6.572 10.082 ( -0.317 -7.468 0.000) 7.475 10.368 ( 6.142 5.609 0.000) 8.318 10.523 ( -3.003 -2.385 0.000) 3.835 10.692 ( -1.938 -0.238 0.000) 1.953 10.715 ( -1.173 -4.844 0.000) 4.984 10.975 ( -4.760 -7.566 0.000) 8.938 11.128 ( 1.867 -1.078 0.000) 2.156 11.191 ( -1.906 -6.545 0.000) 6.817 ======================= Grid point 58 (27/99) ======================= q-point: ( 0.35 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.065 ( -4.804 11.941 0.000) 12.871 5.096 ( 9.743 12.231 0.000) 15.637 5.166 ( 8.321 6.586 0.000) 10.612 5.200 ( -6.237 22.125 0.000) 22.988 5.719 ( 9.419 -3.325 0.000) 9.988 5.811 ( 0.781 5.562 0.000) 5.616 7.627 ( 0.288 13.314 0.000) 13.317 8.141 ( 2.632 9.182 0.000) 9.552 8.142 ( -7.417 2.425 0.000) 7.803 8.483 ( -7.530 -6.100 0.000) 9.691 8.721 ( 3.805 -6.692 0.000) 7.698 9.054 ( -4.002 -1.182 0.000) 4.172 9.210 ( 15.995 0.398 0.000) 16.000 9.226 ( -7.897 1.914 0.000) 8.126 9.814 ( -2.902 6.785 0.000) 7.380 9.967 ( -2.154 -9.936 0.000) 10.166 10.092 ( 6.085 -2.937 0.000) 6.757 10.459 ( -2.019 0.711 0.000) 2.140 10.524 ( 5.862 1.808 0.000) 6.134 10.664 ( -1.326 0.080 0.000) 1.329 10.673 ( 0.977 -3.654 0.000) 3.782 10.839 ( -2.813 -5.571 0.000) 6.241 11.098 ( -0.996 -6.045 0.000) 6.126 11.141 ( 2.002 -2.828 0.000) 3.465 ======================= Grid point 59 (28/99) ======================= q-point: ( 0.41 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.080 ( -5.272 9.131 0.000) 10.543 5.230 ( 0.978 -1.694 0.000) 1.956 5.256 ( -10.960 18.983 0.000) 21.920 5.294 ( -3.430 5.941 0.000) 6.860 5.786 ( 3.967 -6.872 0.000) 7.935 5.848 ( -3.850 6.669 0.000) 7.701 7.724 ( -7.138 12.364 0.000) 14.277 8.046 ( -0.845 1.463 0.000) 1.689 8.256 ( -6.124 10.607 0.000) 12.248 8.339 ( 3.456 -5.986 0.000) 6.912 8.816 ( 1.861 -3.223 0.000) 3.722 8.884 ( 1.744 -3.020 0.000) 3.487 9.205 ( -4.539 7.861 0.000) 9.077 9.382 ( 5.383 -9.324 0.000) 10.767 9.827 ( -4.210 7.291 0.000) 8.419 9.869 ( 3.375 -5.845 0.000) 6.749 10.131 ( 3.280 -5.682 0.000) 6.560 10.444 ( -1.198 2.076 0.000) 2.397 10.614 ( 1.668 -2.889 0.000) 3.336 10.635 ( 0.522 -0.904 0.000) 1.044 10.665 ( 1.808 -3.132 0.000) 3.616 10.781 ( 0.150 -0.260 0.000) 0.300 11.053 ( 2.492 -4.316 0.000) 4.984 11.144 ( 2.056 -3.561 0.000) 4.112 ======================= Grid point 74 (29/99) ======================= q-point: ( 0.24 0.24 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.638 ( 14.264 24.706 0.000) 28.528 4.816 ( 9.060 15.693 0.000) 18.121 5.147 ( 12.702 22.001 0.000) 25.405 5.179 ( 6.873 11.904 0.000) 13.745 5.343 ( 2.428 4.205 0.000) 4.855 5.682 ( 3.611 6.255 0.000) 7.222 7.531 ( 5.335 9.241 0.000) 10.671 8.014 ( 4.539 7.861 0.000) 9.078 8.220 ( 2.923 5.063 0.000) 5.846 8.747 ( 6.301 10.914 0.000) 12.602 8.773 ( -5.807 -10.058 0.000) 11.614 8.796 ( -3.939 -6.823 0.000) 7.879 9.034 ( 0.541 0.938 0.000) 1.083 9.488 ( -1.448 -2.508 0.000) 2.896 9.875 ( 4.066 7.043 0.000) 8.133 9.919 ( -3.783 -6.552 0.000) 7.566 10.042 ( -3.054 -5.289 0.000) 6.108 10.342 ( 3.944 6.832 0.000) 7.889 10.536 ( -1.923 -3.331 0.000) 3.846 10.699 ( -2.796 -4.844 0.000) 5.593 10.709 ( -0.790 -1.368 0.000) 1.580 10.981 ( -4.843 -8.388 0.000) 9.686 11.104 ( -0.098 -0.170 0.000) 0.196 11.172 ( -3.104 -5.376 0.000) 6.208 ======================= Grid point 75 (30/99) ======================= q-point: ( 0.29 0.24 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.064 ( 6.520 9.780 0.000) 11.754 5.106 ( 11.610 16.733 0.000) 20.366 5.250 ( -5.211 7.069 0.000) 8.782 5.392 ( 3.133 3.136 0.000) 4.432 5.588 ( 8.658 14.828 0.000) 17.171 5.852 ( 4.578 10.166 0.000) 11.149 7.702 ( 3.777 9.471 0.000) 10.196 8.149 ( 3.181 4.698 0.000) 5.673 8.320 ( -4.297 8.685 0.000) 9.690 8.582 ( -0.205 -13.129 0.000) 13.131 8.588 ( -7.132 -2.458 0.000) 7.543 8.973 ( 10.759 2.491 0.000) 11.043 9.114 ( -0.075 4.394 0.000) 4.394 9.326 ( -6.585 -7.642 0.000) 10.087 9.897 ( 0.334 4.721 0.000) 4.733 9.914 ( -3.171 -8.685 0.000) 9.246 9.998 ( 3.708 2.124 0.000) 4.274 10.462 ( 3.467 3.387 0.000) 4.847 10.489 ( -0.896 -0.791 0.000) 1.196 10.628 ( -0.521 -3.697 0.000) 3.734 10.681 ( -1.233 -1.283 0.000) 1.779 10.834 ( -2.961 -5.367 0.000) 6.130 11.068 ( -2.336 -5.537 0.000) 6.009 11.091 ( 0.277 -2.397 0.000) 2.413 ======================= Grid point 76 (31/99) ======================= q-point: ( 0.35 0.24 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.192 ( 2.677 1.358 0.000) 3.001 5.224 ( -3.730 4.705 0.000) 6.004 5.394 ( 2.485 11.474 0.000) 11.740 5.437 ( 1.744 -1.279 0.000) 2.162 5.804 ( -1.794 14.361 0.000) 14.473 5.990 ( -1.357 9.683 0.000) 9.777 7.868 ( 3.550 9.885 0.000) 10.503 8.149 ( -11.041 -2.652 0.000) 11.355 8.214 ( 3.391 -3.161 0.000) 4.636 8.487 ( -7.333 7.893 0.000) 10.773 8.675 ( 10.177 2.544 0.000) 10.490 8.967 ( -11.518 -4.007 0.000) 12.196 9.149 ( 10.163 -6.442 0.000) 12.033 9.283 ( 1.637 0.328 0.000) 1.670 9.783 ( -0.964 -7.422 0.000) 7.485 9.952 ( -1.552 6.352 0.000) 6.539 10.048 ( 1.541 -0.774 0.000) 1.725 10.478 ( -0.711 1.123 0.000) 1.329 10.539 ( 3.530 -0.280 0.000) 3.541 10.600 ( 1.344 -3.396 0.000) 3.652 10.623 ( -1.725 -3.894 0.000) 4.259 10.792 ( -0.178 0.949 0.000) 0.966 10.987 ( -0.305 -4.742 0.000) 4.752 11.073 ( 1.385 -3.555 0.000) 3.815 ======================= Grid point 92 (32/99) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.174 ( 1.794 3.107 0.000) 3.587 5.312 ( -0.328 -0.568 0.000) 0.656 5.361 ( -0.447 -0.775 0.000) 0.894 5.432 ( 7.180 12.435 0.000) 14.359 5.923 ( 7.656 13.261 0.000) 15.312 6.054 ( 4.554 7.887 0.000) 9.107 7.876 ( 4.527 7.842 0.000) 9.055 8.165 ( -1.118 -1.937 0.000) 2.237 8.265 ( -6.791 -11.763 0.000) 13.582 8.575 ( 5.716 9.900 0.000) 11.431 8.624 ( 2.797 4.844 0.000) 5.594 8.989 ( -0.493 -0.854 0.000) 0.986 9.128 ( -4.798 -8.310 0.000) 9.595 9.189 ( 0.353 0.611 0.000) 0.706 9.753 ( -3.715 -6.434 0.000) 7.429 9.998 ( 2.529 4.380 0.000) 5.058 10.043 ( 1.049 1.817 0.000) 2.098 10.490 ( 0.468 0.811 0.000) 0.936 10.504 ( 0.553 0.958 0.000) 1.106 10.567 ( -1.232 -2.134 0.000) 2.464 10.618 ( -2.445 -4.234 0.000) 4.889 10.799 ( 0.799 1.384 0.000) 1.598 10.966 ( -2.531 -4.384 0.000) 5.062 11.040 ( -1.321 -2.289 0.000) 2.643 ======================= Grid point 93 (33/99) ======================= q-point: ( 0.35 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.204 ( -0.095 0.164 0.000) 0.190 5.292 ( -1.520 2.632 0.000) 3.039 5.362 ( 2.168 -3.755 0.000) 4.336 5.565 ( -2.678 4.638 0.000) 5.355 6.068 ( -4.915 8.514 0.000) 9.831 6.134 ( -1.886 3.266 0.000) 3.771 8.006 ( -1.570 2.719 0.000) 3.139 8.087 ( 0.738 -1.278 0.000) 1.476 8.136 ( 1.513 -2.621 0.000) 3.026 8.695 ( -6.169 10.684 0.000) 12.337 8.714 ( 0.232 -0.402 0.000) 0.464 8.967 ( 5.895 -10.210 0.000) 11.789 9.000 ( -4.347 7.529 0.000) 8.694 9.202 ( 4.293 -7.436 0.000) 8.587 9.683 ( 1.385 -2.398 0.000) 2.769 10.049 ( -1.496 2.592 0.000) 2.993 10.060 ( -0.679 1.176 0.000) 1.358 10.502 ( -0.655 1.134 0.000) 1.310 10.524 ( 0.512 -0.886 0.000) 1.024 10.545 ( 0.970 -1.680 0.000) 1.940 10.555 ( 1.186 -2.055 0.000) 2.373 10.832 ( -1.292 2.238 0.000) 2.585 10.907 ( 1.731 -2.998 0.000) 3.462 11.014 ( 1.043 -1.807 0.000) 2.086 ======================= Grid point 307 (34/99) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.667 ( 0.000 -0.000 32.926) 32.926 0.667 ( 0.000 0.000 32.926) 32.926 1.057 ( 0.000 0.000 51.962) 51.962 1.682 ( -0.000 0.000 -15.636) 15.636 1.682 ( 0.000 0.000 -15.636) 15.636 2.638 ( 0.000 -0.000 -23.936) 23.936 6.524 ( 0.000 -0.000 11.137) 11.137 6.524 ( -0.000 0.000 11.137) 11.137 7.159 ( -0.000 0.000 -16.297) 16.297 7.159 ( 0.000 -0.000 -16.297) 16.297 8.425 ( 0.000 -0.000 13.724) 13.724 8.425 ( 0.000 0.000 13.724) 13.724 8.917 ( 0.000 0.000 -7.890) 7.890 8.917 ( -0.000 0.000 -7.890) 7.890 10.129 ( 0.000 0.000 13.191) 13.191 10.827 ( -0.000 0.000 1.581) 1.581 10.827 ( 0.000 -0.000 1.581) 1.581 10.891 ( 0.000 -0.000 -20.315) 20.315 10.898 ( -0.000 0.000 -1.290) 1.290 10.898 ( 0.000 -0.000 -1.290) 1.290 12.047 ( 0.000 0.000 15.093) 15.093 12.523 ( -0.000 -0.000 -6.825) 6.825 13.738 ( 0.000 0.000 0.628) 0.628 13.771 ( 0.000 -0.000 -0.665) 0.665 ======================= Grid point 308 (35/99) ======================= q-point: ( 0.06 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.046 ( 20.170 11.645 26.777) 35.489 1.070 ( 27.485 15.869 20.427) 37.743 1.643 ( 44.573 25.734 25.081) 57.255 1.876 ( 15.466 8.929 -13.977) 22.678 2.030 ( 23.768 13.723 -17.255) 32.419 2.622 ( 1.734 1.001 -15.439) 15.568 6.550 ( 2.165 1.250 11.026) 11.306 6.727 ( 15.956 9.212 10.265) 21.092 7.177 ( 1.490 0.860 -16.015) 16.107 7.446 ( 13.105 7.566 -24.892) 29.131 8.445 ( 1.642 0.948 13.504) 13.637 8.456 ( 2.092 1.208 14.433) 14.634 8.932 ( 1.290 0.745 -7.871) 8.011 8.989 ( 5.378 3.105 -9.065) 10.989 10.053 ( -5.602 -3.234 11.180) 12.917 10.534 ( -15.246 -8.803 -4.994) 18.300 10.814 ( -1.136 -0.656 1.721) 2.164 10.819 ( -1.591 -0.918 3.021) 3.535 10.891 ( -0.626 -0.361 -1.403) 1.578 11.014 ( -3.177 -1.834 -3.190) 4.861 11.656 ( -22.429 -12.949 46.001) 52.790 12.413 ( -25.539 -14.745 20.915) 36.153 12.434 ( -7.365 -4.252 -6.453) 10.675 13.209 ( -39.764 -22.958 -9.402) 46.868 ======================= Grid point 309 (36/99) ======================= q-point: ( 0.12 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.598 ( 26.874 15.516 12.853) 33.588 1.770 ( 30.586 17.659 12.170) 37.355 2.341 ( 22.810 13.169 -11.104) 28.584 2.355 ( 4.773 2.755 -19.904) 20.653 2.780 ( 48.948 28.260 9.864) 57.375 3.051 ( 33.148 19.138 1.224) 38.295 6.623 ( 3.971 2.293 10.708) 11.649 7.196 ( 22.498 12.989 5.705) 26.598 7.228 ( 2.751 1.588 -15.243) 15.570 7.673 ( 7.516 4.339 -15.969) 18.175 8.499 ( 1.239 0.715 15.956) 16.020 8.500 ( 2.944 1.700 12.924) 13.363 8.976 ( 2.398 1.384 -7.840) 8.314 9.125 ( 5.401 3.118 -12.127) 13.637 9.920 ( -4.585 -2.647 9.656) 11.012 10.319 ( -3.560 -2.055 -7.355) 8.426 10.692 ( -9.883 -5.706 6.861) 13.316 10.775 ( -2.202 -1.271 2.099) 3.297 10.817 ( -9.154 -5.285 4.976) 11.682 10.868 ( -1.352 -0.781 -1.694) 2.304 11.470 ( -0.318 -0.184 13.962) 13.967 12.036 ( -14.042 -8.107 5.566) 17.143 12.189 ( -13.721 -7.922 -7.103) 17.363 12.312 ( -30.621 -17.679 -9.492) 36.610 ======================= Grid point 310 (37/99) ======================= q-point: ( 0.18 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.284 ( 30.898 17.839 2.972) 35.801 2.469 ( 28.447 16.424 8.535) 33.939 2.539 ( 13.003 7.507 -7.596) 16.827 2.898 ( 23.864 13.778 -8.843) 28.940 3.863 ( 38.730 22.361 3.308) 44.844 3.882 ( 38.996 22.514 2.379) 45.092 6.732 ( 5.146 2.971 10.230) 11.830 7.303 ( 3.633 2.097 -14.182) 14.790 7.735 ( 22.487 12.983 -1.286) 25.997 7.845 ( 8.176 4.720 -7.399) 11.995 8.503 ( -0.983 -0.568 15.774) 15.815 8.578 ( 3.667 2.117 12.191) 12.905 9.042 ( 3.181 1.837 -7.861) 8.677 9.209 ( 1.128 0.651 -17.000) 17.049 9.876 ( 1.193 0.689 11.725) 11.806 10.244 ( -7.467 -4.311 -0.150) 8.623 10.482 ( -2.915 -1.683 -0.455) 3.397 10.629 ( -6.481 -3.742 -0.521) 7.502 10.712 ( -3.104 -1.792 2.628) 4.444 10.827 ( -2.124 -1.226 -2.067) 3.208 11.464 ( -1.884 -1.088 4.207) 4.736 11.690 ( -14.848 -8.572 4.673) 17.770 11.781 ( -14.162 -8.176 -6.670) 17.661 11.872 ( -14.645 -8.455 -2.454) 17.088 ======================= Grid point 311 (38/99) ======================= q-point: ( 0.24 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.944 ( 23.720 13.695 1.499) 27.431 3.054 ( 31.347 18.098 -2.984) 36.319 3.091 ( 24.331 14.047 6.610) 28.862 3.434 ( 21.420 12.367 -7.287) 25.785 4.620 ( 28.739 16.592 4.048) 33.431 4.775 ( 32.921 19.007 -2.105) 38.072 6.859 ( 5.554 3.207 9.667) 11.601 7.395 ( 4.062 2.345 -13.104) 13.918 8.050 ( 10.903 6.295 0.424) 12.597 8.258 ( 19.825 11.446 -4.986) 23.428 8.463 ( -1.600 -0.924 11.481) 11.629 8.667 ( 3.746 2.163 11.557) 12.340 9.122 ( 3.551 2.050 -8.004) 8.993 9.162 ( -5.033 -2.906 -20.935) 21.727 9.952 ( 1.519 0.877 17.116) 17.205 10.030 ( -4.413 -2.548 8.161) 9.622 10.477 ( -2.342 -1.352 -5.390) 6.030 10.574 ( 2.825 1.631 -6.510) 7.282 10.632 ( -3.650 -2.107 3.213) 5.300 10.769 ( -2.745 -1.585 -2.425) 3.992 11.259 ( -13.754 -7.941 1.194) 15.927 11.408 ( -13.164 -7.600 -3.031) 15.500 11.515 ( -6.789 -3.920 3.120) 8.437 11.621 ( -6.150 -3.550 -0.924) 7.161 ======================= Grid point 312 (39/99) ======================= q-point: ( 0.29 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.549 ( 27.425 15.834 4.875) 32.041 3.603 ( 19.162 11.063 5.399) 22.775 3.795 ( 30.718 17.735 -5.065) 35.830 3.888 ( 16.992 9.810 -6.145) 20.560 5.206 ( 20.904 12.069 3.852) 24.444 5.403 ( 20.658 11.927 -4.109) 24.205 6.986 ( 5.191 2.997 9.105) 10.901 7.490 ( 3.989 2.303 -12.252) 13.089 8.348 ( 7.950 4.590 8.834) 12.740 8.380 ( 4.248 2.453 7.542) 8.997 8.713 ( 13.979 8.071 -8.491) 18.239 8.750 ( 3.298 1.904 11.202) 11.832 9.010 ( -5.785 -3.340 -19.001) 20.141 9.205 ( 3.455 1.995 -8.284) 9.195 9.827 ( -6.187 -3.572 12.547) 14.439 10.128 ( 4.096 2.365 6.056) 7.685 10.409 ( -2.602 -1.502 -3.303) 4.465 10.545 ( -3.622 -2.091 3.757) 5.622 10.606 ( -1.756 -1.014 0.093) 2.030 10.701 ( -2.964 -1.711 -2.690) 4.353 11.013 ( -5.758 -3.324 -2.106) 6.974 11.098 ( -10.328 -5.963 -5.055) 12.953 11.387 ( -5.234 -3.022 4.977) 7.829 11.513 ( -4.137 -2.389 -1.391) 4.976 ======================= Grid point 313 (40/99) ======================= q-point: ( 0.35 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.988 ( 13.624 7.866 4.453) 16.349 4.195 ( 26.823 15.486 5.411) 31.442 4.225 ( 11.631 6.715 -5.141) 14.381 4.468 ( 26.086 15.061 -5.641) 30.645 5.587 ( 11.241 6.490 3.684) 13.492 5.777 ( 12.250 7.073 -4.074) 14.720 7.097 ( 4.166 2.405 8.608) 9.861 7.578 ( 3.366 1.944 -11.755) 12.381 8.281 ( -3.671 -2.120 7.947) 9.007 8.721 ( 1.246 0.720 -3.066) 3.387 8.774 ( 8.637 4.987 -4.050) 10.765 8.819 ( 2.522 1.456 11.160) 11.533 9.081 ( 6.292 3.632 -3.428) 8.033 9.281 ( 2.894 1.671 -8.633) 9.257 9.687 ( -5.810 -3.354 5.260) 8.525 10.073 ( -5.910 -3.412 -10.007) 12.112 10.445 ( 4.836 2.792 9.883) 11.352 10.467 ( -2.962 -1.710 4.170) 5.393 10.539 ( -2.910 -1.680 4.027) 5.245 10.635 ( -2.622 -1.514 -2.821) 4.138 10.873 ( -4.891 -2.824 -1.063) 5.746 11.033 ( 1.019 0.588 -7.655) 7.745 11.274 ( -3.919 -2.263 4.798) 6.596 11.409 ( -4.687 -2.706 -1.826) 5.712 ======================= Grid point 314 (41/99) ======================= q-point: ( 0.41 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.243 ( 8.192 4.730 3.580) 10.114 4.435 ( 6.332 3.656 -4.153) 8.409 4.769 ( 21.196 12.237 4.293) 24.849 4.991 ( 17.784 10.268 -4.752) 21.078 5.746 ( 3.250 1.876 5.175) 6.392 6.008 ( 7.435 4.293 -5.599) 10.250 7.178 ( 2.668 1.540 8.221) 8.779 7.644 ( 2.238 1.292 -11.578) 11.863 8.201 ( -2.959 -1.708 7.585) 8.319 8.598 ( -4.459 -2.574 -9.036) 10.400 8.867 ( 1.575 0.909 11.312) 11.458 8.965 ( -1.301 -0.751 3.015) 3.368 9.199 ( 3.085 1.781 -4.859) 6.025 9.338 ( 1.927 1.113 -8.934) 9.207 9.566 ( -0.207 -0.120 9.818) 9.821 10.066 ( 5.316 3.069 -12.965) 14.345 10.409 ( -1.867 -1.078 4.412) 4.910 10.427 ( -5.413 -3.125 5.477) 8.311 10.567 ( 2.752 1.589 2.481) 4.031 10.582 ( -1.770 -1.022 -2.843) 3.501 10.817 ( 0.099 0.057 2.907) 2.910 11.028 ( -1.921 -1.109 -2.643) 3.450 11.226 ( -0.246 -0.142 0.804) 0.853 11.303 ( -3.986 -2.301 -1.573) 4.863 ======================= Grid point 315 (42/99) ======================= q-point: ( 0.47 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.373 ( 2.790 1.611 2.921) 4.349 4.529 ( 1.890 1.091 -3.400) 4.040 5.140 ( 9.105 5.257 2.734) 10.863 5.275 ( 5.998 3.463 -2.735) 7.447 5.779 ( 0.245 0.142 6.200) 6.207 6.122 ( 2.315 1.336 -7.921) 8.360 7.221 ( 0.914 0.528 8.000) 8.069 7.680 ( 0.781 0.451 -11.561) 11.596 8.151 ( -1.156 -0.667 9.342) 9.437 8.533 ( -1.307 -0.755 -5.400) 5.607 8.892 ( 0.536 0.310 11.465) 11.482 8.912 ( -0.472 -0.272 0.308) 0.626 9.085 ( -6.906 -3.987 -8.527) 11.675 9.369 ( 0.677 0.391 -9.100) 9.134 9.762 ( 10.039 5.796 11.474) 16.310 10.165 ( -1.267 -0.732 -3.409) 3.710 10.317 ( -0.517 -0.298 -0.232) 0.640 10.380 ( -0.626 -0.361 4.508) 4.565 10.554 ( -0.619 -0.357 -2.826) 2.915 10.570 ( -1.599 -0.923 -7.941) 8.153 10.869 ( 3.610 2.084 6.405) 7.642 10.959 ( -3.600 -2.079 3.069) 5.167 11.225 ( -0.705 -0.407 -1.670) 1.858 11.246 ( -0.359 -0.207 -1.586) 1.639 ======================= Grid point 325 (43/99) ======================= q-point: ( 0.06 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.432 ( 14.466 25.057 16.389) 33.252 1.596 ( 18.421 31.906 13.542) 39.252 2.211 ( 13.110 22.707 -11.588) 28.667 2.317 ( 4.123 7.141 -22.671) 24.124 2.461 ( 28.032 48.553 12.573) 57.456 2.850 ( 15.601 27.021 -0.066) 31.201 6.603 ( 2.236 3.873 10.769) 11.661 7.052 ( 12.014 20.809 7.025) 25.034 7.215 ( 1.738 3.009 -15.075) 15.470 7.622 ( 4.685 8.114 -18.578) 20.807 8.486 ( 1.759 3.047 12.922) 13.393 8.487 ( 0.807 1.398 15.746) 15.829 8.963 ( 1.278 2.214 -7.811) 8.219 9.089 ( 3.376 5.848 -11.122) 13.011 9.952 ( -3.200 -5.542 9.717) 11.635 10.350 ( -3.508 -6.076 -6.168) 9.341 10.740 ( -4.150 -7.187 4.499) 9.440 10.793 ( -1.685 -2.918 3.798) 5.077 10.875 ( -5.391 -9.337 5.286) 12.007 10.880 ( -0.578 -1.001 -1.424) 1.834 11.477 ( -1.312 -2.272 19.713) 19.887 12.124 ( -8.017 -13.885 6.720) 17.385 12.269 ( -6.824 -11.820 -6.357) 15.056 12.523 ( -21.004 -36.380 -11.502) 43.555 ======================= Grid point 326 (44/99) ======================= q-point: ( 0.12 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.026 ( 22.721 25.778 5.591) 34.814 2.273 ( 21.473 29.741 9.289) 37.841 2.442 ( 6.739 7.105 -11.745) 15.292 2.732 ( 17.629 24.129 -9.329) 31.305 3.477 ( 35.115 37.824 5.010) 51.854 3.559 ( 27.274 28.818 2.517) 39.758 6.702 ( 3.506 5.389 10.227) 12.080 7.273 ( 2.844 3.135 -14.231) 14.847 7.539 ( 17.313 19.429 1.353) 26.059 7.776 ( 5.518 5.741 -10.486) 13.166 8.497 ( -0.065 -0.932 16.559) 16.585 8.565 ( 2.615 4.496 11.704) 12.808 9.020 ( 2.192 2.862 -7.733) 8.532 9.190 ( 2.347 2.599 -14.974) 15.378 9.874 ( -0.795 -1.120 10.661) 10.749 10.298 ( -1.358 0.088 -8.407) 8.517 10.512 ( -8.128 -11.998 5.940) 15.662 10.646 ( -4.399 -7.892 4.631) 10.153 10.782 ( -2.934 -0.197 0.152) 2.944 10.850 ( -1.553 -1.055 -1.693) 2.528 11.470 ( -0.110 -0.299 6.641) 6.648 11.815 ( -11.362 -13.083 4.768) 17.972 11.912 ( -13.967 -16.491 -9.032) 23.422 11.996 ( -11.536 -13.353 -2.876) 17.879 ======================= Grid point 327 (45/99) ======================= q-point: ( 0.18 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.713 ( 23.192 22.245 -0.222) 32.137 2.770 ( 20.214 17.022 -2.557) 26.550 2.927 ( 19.255 27.428 7.015) 34.238 3.285 ( 16.886 23.499 -7.513) 29.897 4.305 ( 27.462 21.624 3.866) 35.167 4.413 ( 32.628 26.638 -0.455) 42.123 6.830 ( 3.896 6.652 9.528) 12.256 7.362 ( 3.306 3.780 -13.217) 14.139 7.948 ( 8.051 6.852 -2.635) 10.895 8.044 ( 18.527 15.229 -3.867) 24.292 8.464 ( -1.303 -3.059 15.169) 15.529 8.666 ( 2.501 6.322 9.693) 11.839 9.095 ( 2.713 3.347 -7.779) 8.892 9.199 ( -2.112 -1.882 -19.671) 19.873 9.915 ( 3.708 3.247 14.019) 14.861 10.128 ( -10.501 -6.691 8.349) 14.991 10.403 ( 2.868 -6.937 -3.484) 8.276 10.555 ( 0.083 -0.898 -4.739) 4.824 10.724 ( -4.302 1.573 0.709) 4.635 10.805 ( -2.422 -0.927 -1.869) 3.196 11.377 ( -9.240 -9.283 0.994) 13.135 11.518 ( -8.312 -6.919 3.047) 11.236 11.589 ( -9.010 -10.399 -2.990) 14.081 11.686 ( -8.265 -8.746 -0.868) 12.065 ======================= Grid point 328 (46/99) ======================= q-point: ( 0.24 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.272 ( 23.306 18.558 3.684) 30.019 3.465 ( 25.669 22.463 -2.714) 34.218 3.499 ( 17.454 24.505 3.967) 30.346 3.783 ( 13.348 21.344 -6.141) 25.913 4.939 ( 23.467 14.087 4.081) 27.674 5.136 ( 24.473 15.641 -3.800) 29.292 6.969 ( 3.474 7.657 8.951) 12.281 7.464 ( 3.311 4.666 -12.074) 13.361 8.201 ( 12.187 8.453 4.301) 15.442 8.383 ( -1.277 -2.600 11.623) 11.979 8.504 ( 15.944 8.202 -3.427) 18.254 8.779 ( 1.765 8.407 5.149) 10.016 9.082 ( -6.110 -4.438 -20.051) 21.426 9.184 ( 2.725 3.881 -8.104) 9.389 9.895 ( -6.374 -4.690 15.208) 17.143 10.073 ( 5.507 4.583 9.756) 12.104 10.364 ( 1.462 -7.194 -2.699) 7.821 10.549 ( -1.431 -3.952 -4.574) 6.212 10.681 ( -3.509 3.592 0.291) 5.030 10.748 ( -3.183 -0.572 -1.706) 3.656 11.087 ( -8.560 -7.776 -0.407) 11.571 11.215 ( -12.007 -10.782 -4.605) 16.781 11.435 ( -4.590 -4.250 4.369) 7.630 11.535 ( -2.861 -5.079 -0.765) 5.879 ======================= Grid point 329 (47/99) ======================= q-point: ( 0.29 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.901 ( 25.455 18.565 5.241) 31.939 3.940 ( 9.587 21.471 4.476) 23.936 4.170 ( 25.295 18.648 -5.421) 31.890 4.178 ( 9.609 18.194 -4.934) 21.159 5.407 ( 16.876 7.470 3.364) 18.760 5.594 ( 15.561 6.495 -4.279) 17.397 7.102 ( 2.176 8.424 8.661) 12.276 7.570 ( 2.537 5.783 -11.176) 12.837 8.299 ( -2.303 -4.280 9.087) 10.305 8.555 ( 15.964 9.535 6.945) 19.850 8.778 ( 6.344 3.347 3.559) 8.008 8.808 ( -4.579 -2.989 -9.166) 10.674 9.037 ( 3.260 7.268 -7.502) 10.942 9.271 ( 2.177 4.382 -7.694) 9.118 9.744 ( -5.330 -4.638 8.522) 11.071 10.133 ( -4.343 -3.013 -5.181) 7.402 10.351 ( 5.405 -2.180 6.017) 8.377 10.448 ( -1.328 -6.045 4.113) 7.431 10.629 ( -5.287 1.238 3.468) 6.443 10.678 ( -3.367 -0.647 -1.791) 3.868 10.929 ( -6.313 -5.629 -1.826) 8.653 11.021 ( 0.091 -0.837 -7.502) 7.549 11.310 ( -4.152 -4.617 4.798) 7.847 11.436 ( -2.949 -5.054 -1.514) 6.045 ======================= Grid point 330 (48/99) ======================= q-point: ( 0.35 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.258 ( 3.922 18.261 3.599) 19.021 4.445 ( 3.594 14.564 -3.867) 15.492 4.516 ( 22.793 15.663 4.714) 28.054 4.760 ( 21.296 13.159 -5.176) 25.563 5.673 ( 7.795 2.365 3.488) 8.862 5.861 ( 11.419 0.968 -4.200) 12.205 7.212 ( 0.199 8.779 8.460) 12.194 7.666 ( 0.845 6.905 -10.746) 12.802 8.217 ( -2.139 -3.697 6.981) 8.184 8.633 ( -4.915 -6.035 -10.992) 13.469 8.869 ( 4.033 3.439 6.049) 8.043 8.938 ( 7.118 6.866 7.069) 12.156 9.136 ( 2.158 1.716 0.157) 2.761 9.337 ( 1.326 3.205 -4.523) 5.700 9.616 ( -5.654 -2.961 1.666) 6.596 10.010 ( 0.631 -2.485 -12.421) 12.683 10.372 ( 0.466 -5.867 4.709) 7.538 10.474 ( 4.351 0.499 6.399) 7.755 10.538 ( -4.413 -0.897 2.964) 5.391 10.630 ( -2.483 1.153 -0.642) 2.812 10.818 ( -1.404 -2.431 0.747) 2.905 11.033 ( -0.152 -1.016 -5.450) 5.546 11.219 ( -0.901 -2.970 2.906) 4.252 11.329 ( -3.160 -5.061 -1.729) 6.212 ======================= Grid point 331 (49/99) ======================= q-point: ( 0.41 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.450 ( -1.382 15.180 2.759) 15.491 4.591 ( -1.426 11.260 -2.856) 11.703 4.995 ( 15.340 9.686 3.185) 18.420 5.159 ( 12.164 5.976 -3.538) 14.007 5.761 ( 1.967 -0.041 4.711) 5.105 6.021 ( 7.681 -2.851 -5.963) 10.133 7.285 ( -2.107 8.798 8.077) 12.128 7.733 ( -1.598 7.296 -10.907) 13.219 8.155 ( -1.222 -2.380 7.688) 8.140 8.526 ( -1.118 -4.382 -7.364) 8.642 8.903 ( -0.618 -2.071 2.507) 3.310 8.959 ( -3.565 4.943 10.550) 12.184 9.129 ( -4.754 -6.963 -8.078) 11.676 9.420 ( -0.877 6.045 -8.097) 10.143 9.609 ( 10.112 2.958 11.567) 15.646 10.104 ( 6.503 -0.168 -10.628) 12.461 10.303 ( -1.035 -6.060 4.428) 7.577 10.430 ( -4.307 0.641 4.662) 6.379 10.540 ( 1.659 -1.770 -4.637) 5.233 10.603 ( -2.328 0.660 -1.830) 3.034 10.823 ( 2.806 0.369 5.719) 6.381 10.981 ( -2.306 -3.497 0.913) 4.287 11.209 ( 0.985 -1.824 -1.521) 2.571 11.240 ( -1.052 -3.478 -1.238) 3.839 ======================= Grid point 332 (50/99) ======================= q-point: ( 0.47 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.516 ( -6.962 12.058 2.336) 14.118 4.633 ( -5.073 8.787 -2.334) 10.411 5.195 ( -0.079 0.136 2.044) 2.050 5.294 ( 0.810 -1.403 -1.959) 2.542 5.773 ( 0.325 -0.563 5.048) 5.090 6.073 ( 3.314 -5.739 -7.202) 9.787 7.312 ( -4.658 8.069 7.786) 12.142 7.755 ( -3.747 6.489 -11.117) 13.407 8.132 ( 0.512 -0.886 9.182) 9.239 8.495 ( 1.605 -2.781 -4.652) 5.652 8.897 ( 0.910 -1.577 -0.946) 2.052 8.963 ( -3.596 6.229 11.092) 13.219 8.992 ( 2.330 -4.036 -7.153) 8.537 9.434 ( -3.116 5.397 -9.301) 11.196 9.791 ( 2.189 -3.791 10.606) 11.474 10.107 ( 1.923 -3.331 1.057) 3.988 10.288 ( 1.939 -3.359 -3.242) 5.055 10.398 ( -1.098 1.902 4.412) 4.928 10.540 ( 0.978 -1.694 -9.959) 10.149 10.573 ( -1.156 2.002 -2.511) 3.413 10.897 ( 0.672 -1.165 6.429) 6.568 10.899 ( 1.070 -1.852 3.982) 4.520 11.194 ( 1.412 -2.446 -1.370) 3.139 11.229 ( 0.888 -1.538 -2.122) 2.767 ======================= Grid point 344 (51/99) ======================= q-point: ( 0.12 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.614 ( 18.100 31.350 -0.289) 36.201 2.683 ( 9.785 16.948 -3.142) 19.821 2.911 ( 18.357 31.796 6.968) 37.370 3.269 ( 15.855 27.462 -7.503) 32.586 4.159 ( 16.881 29.239 3.843) 33.980 4.246 ( 21.027 36.421 0.331) 42.056 6.834 ( 4.261 7.380 9.229) 12.562 7.352 ( 2.669 4.623 -13.073) 14.121 7.912 ( 4.586 7.944 -4.002) 10.008 7.951 ( 11.810 20.456 -2.436) 23.745 8.459 ( -1.649 -2.856 16.114) 16.448 8.679 ( 3.823 6.621 8.509) 11.439 9.090 ( 2.269 3.930 -7.564) 8.821 9.207 ( -0.819 -1.419 -18.835) 18.906 9.898 ( 2.111 3.656 13.414) 14.063 10.224 ( -7.801 -13.513 9.618) 18.329 10.304 ( -0.932 -1.614 -5.196) 5.520 10.549 ( -0.771 -1.336 -3.793) 4.094 10.772 ( -0.427 -0.739 -0.000) 0.853 10.824 ( -0.872 -1.511 -1.538) 2.326 11.407 ( -5.199 -9.004 1.051) 10.450 11.561 ( -4.942 -8.560 6.010) 11.568 11.613 ( -8.273 -14.329 -6.048) 17.617 11.718 ( -7.243 -12.545 -1.087) 14.526 ======================= Grid point 345 (52/99) ======================= q-point: ( 0.18 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.121 ( 16.982 21.799 2.579) 27.753 3.276 ( 22.079 27.960 -3.708) 35.819 3.530 ( 15.177 30.783 5.413) 34.745 3.811 ( 13.355 27.134 -5.919) 30.816 4.718 ( 18.502 18.463 4.390) 26.504 4.915 ( 20.391 21.959 -3.473) 30.167 6.995 ( 4.160 9.319 8.264) 13.132 7.460 ( 3.431 5.844 -11.539) 13.382 8.111 ( 8.137 9.448 2.875) 12.796 8.347 ( 11.814 13.397 -1.555) 17.930 8.388 ( -1.294 -3.745 12.830) 13.428 8.827 ( 3.438 8.895 2.192) 9.785 9.127 ( -4.057 -4.471 -19.989) 20.880 9.178 ( 2.775 4.378 -7.742) 9.317 9.950 ( -4.881 -5.079 18.325) 19.633 10.043 ( 2.498 3.618 8.363) 9.448 10.265 ( 0.924 -5.568 -1.211) 5.773 10.533 ( -1.157 -2.998 -8.193) 8.801 10.759 ( -1.613 1.551 0.589) 2.314 10.787 ( -1.874 -0.919 -1.197) 2.406 11.139 ( -8.231 -11.493 0.022) 14.136 11.289 ( -10.634 -14.259 -4.874) 18.443 11.463 ( -3.138 -3.820 3.291) 5.939 11.522 ( -3.625 -7.773 0.485) 8.591 ======================= Grid point 346 (53/99) ======================= q-point: ( 0.24 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.692 ( 21.373 22.417 4.846) 31.350 3.937 ( 22.760 23.337 -5.088) 32.993 4.054 ( 9.401 29.211 4.224) 30.975 4.268 ( 7.820 25.446 -4.395) 26.981 5.176 ( 17.470 9.029 3.721) 20.014 5.391 ( 15.542 9.263 -5.070) 18.790 7.164 ( 2.985 11.216 8.072) 14.137 7.589 ( 3.365 7.635 -9.981) 13.009 8.288 ( -1.655 -4.180 10.046) 11.006 8.405 ( 11.842 10.041 7.329) 17.168 8.666 ( 10.567 7.472 2.597) 13.200 8.864 ( -5.473 -4.610 -14.792) 16.432 9.093 ( 1.370 9.079 -6.906) 11.489 9.278 ( 2.844 5.253 -7.267) 9.407 9.783 ( -5.474 -6.486 11.822) 14.553 10.161 ( 0.079 1.316 1.844) 2.267 10.236 ( 3.825 -3.186 3.489) 6.079 10.412 ( -3.531 -8.954 -0.919) 9.669 10.717 ( -4.204 -1.239 3.667) 5.715 10.733 ( -3.107 -0.243 -0.868) 3.235 10.977 ( -5.884 -6.379 -2.911) 9.154 11.014 ( -2.447 -4.699 -6.298) 8.230 11.333 ( -4.841 -5.984 3.573) 8.486 11.416 ( -1.656 -6.445 -0.506) 6.674 ======================= Grid point 347 (54/99) ======================= q-point: ( 0.29 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.295 ( 21.677 19.939 4.627) 29.813 4.442 ( 2.901 26.948 3.021) 27.272 4.536 ( 20.589 16.845 -4.858) 27.042 4.595 ( 1.911 22.023 -2.854) 22.290 5.512 ( 13.495 3.173 2.346) 14.060 5.667 ( 10.761 1.068 -4.074) 11.556 7.319 ( 0.757 12.413 8.497) 15.062 7.727 ( 2.225 9.520 -8.770) 13.134 8.212 ( -1.726 -3.669 6.213) 7.419 8.659 ( -5.010 -6.566 -11.449) 14.117 8.753 ( 11.376 6.300 2.793) 13.301 8.880 ( 7.352 5.367 6.392) 11.123 9.195 ( -2.383 6.709 1.300) 7.237 9.358 ( -0.048 2.740 -1.658) 3.203 9.660 ( -1.897 -2.163 -1.346) 3.177 10.004 ( -6.022 -8.468 -10.352) 14.668 10.286 ( 1.807 -5.735 5.200) 7.949 10.384 ( 5.359 0.519 6.018) 8.074 10.613 ( -4.852 -2.219 3.373) 6.312 10.688 ( -2.641 1.029 0.698) 2.919 10.816 ( -2.700 -4.887 -0.395) 5.597 11.023 ( 0.563 0.057 -6.759) 6.782 11.201 ( -2.345 -5.823 3.661) 7.267 11.314 ( -2.214 -6.677 -1.486) 7.190 ======================= Grid point 348 (55/99) ======================= q-point: ( 0.35 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.696 ( -2.836 23.502 2.165) 23.771 4.786 ( -3.062 17.983 -1.369) 18.293 4.825 ( 17.298 14.763 3.078) 22.949 4.991 ( 15.065 9.482 -3.734) 18.188 5.705 ( 5.724 1.430 1.716) 6.144 5.826 ( 9.388 -3.783 -3.187) 10.611 7.439 ( -1.790 12.953 8.389) 15.535 7.851 ( -0.387 10.732 -8.646) 13.787 8.157 ( -1.547 -1.650 4.718) 5.232 8.498 ( -2.676 -6.844 -10.620) 12.914 8.881 ( -0.166 -3.535 3.063) 4.680 9.051 ( 1.753 3.125 4.859) 6.037 9.165 ( -4.491 2.395 1.349) 5.265 9.385 ( 6.341 1.338 9.011) 11.099 9.608 ( -4.521 2.818 -6.525) 8.424 9.969 ( 6.967 -1.850 -12.839) 14.724 10.237 ( 0.347 -7.452 5.449) 9.238 10.470 ( 3.846 -1.414 -2.310) 4.704 10.512 ( -4.481 -0.663 4.160) 6.151 10.654 ( -2.438 0.845 -0.055) 2.581 10.781 ( 1.571 -1.179 4.440) 4.855 10.979 ( -2.335 -4.193 -0.433) 4.819 11.159 ( 1.683 -3.075 -1.149) 3.689 11.213 ( -1.419 -5.888 -1.451) 6.228 ======================= Grid point 349 (56/99) ======================= q-point: ( 0.41 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.826 ( -7.522 20.275 1.203) 21.659 4.861 ( -6.967 14.560 -0.112) 16.142 5.162 ( 7.164 6.966 1.342) 10.082 5.234 ( 5.539 1.686 -1.625) 6.014 5.766 ( 0.580 1.117 1.919) 2.295 5.915 ( 6.554 -6.842 -4.004) 10.286 7.516 ( -4.945 13.105 7.259) 15.777 7.911 ( -4.095 8.687 -9.497) 13.507 8.133 ( -0.744 1.281 6.754) 6.914 8.431 ( 0.882 -4.614 -4.874) 6.769 8.828 ( 3.038 -3.969 -0.662) 5.042 8.960 ( -5.648 -8.501 -5.970) 11.824 9.123 ( -4.895 9.079 9.811) 14.235 9.556 ( -0.572 6.506 -5.115) 8.296 9.639 ( 8.427 -0.403 7.228) 11.110 10.035 ( 1.654 -6.103 -2.921) 6.965 10.186 ( 3.606 -5.547 -0.425) 6.629 10.447 ( -2.069 0.317 1.132) 2.380 10.498 ( 1.156 -1.648 -5.961) 6.292 10.625 ( -2.041 1.750 -1.525) 3.091 10.823 ( 3.685 -0.556 5.886) 6.967 10.895 ( -1.762 -4.550 3.902) 6.247 11.134 ( 0.955 -4.880 -1.430) 5.174 11.183 ( 1.825 -2.737 -2.236) 3.977 ======================= Grid point 362 (57/99) ======================= q-point: ( 0.18 0.18 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.616 ( 15.258 26.427 4.599) 30.860 3.851 ( 16.185 28.032 -4.877) 32.734 4.138 ( 16.257 28.157 4.103) 32.771 4.348 ( 14.299 24.766 -4.354) 28.927 5.048 ( 8.164 14.141 4.293) 16.884 5.289 ( 8.483 14.693 -5.551) 17.851 7.199 ( 6.047 10.474 7.576) 14.272 7.599 ( 4.494 7.784 -9.415) 13.016 8.280 ( -1.350 -2.338 10.051) 10.408 8.352 ( 6.173 10.692 7.806) 14.607 8.605 ( 6.522 11.297 2.036) 13.203 8.891 ( -3.623 -6.275 -16.273) 17.813 9.134 ( 4.911 8.506 -7.299) 12.237 9.278 ( 3.001 5.198 -7.028) 9.242 9.800 ( -4.767 -8.257 13.347) 16.403 10.171 ( 4.050 7.014 10.318) 13.117 10.175 ( -2.336 -4.047 -2.247) 5.185 10.397 ( -5.735 -9.934 -3.896) 12.114 10.747 ( -1.956 -3.388 4.021) 5.610 10.763 ( -0.855 -1.480 -0.641) 1.826 10.998 ( -0.858 -1.487 -5.684) 5.937 11.011 ( -7.064 -12.235 -3.547) 14.567 11.356 ( -4.620 -8.002 1.926) 9.438 11.384 ( -2.738 -4.742 0.935) 5.555 ======================= Grid point 363 (58/99) ======================= q-point: ( 0.24 0.18 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.170 ( 17.664 24.270 4.352) 30.331 4.394 ( 16.526 21.196 -4.670) 27.280 4.647 ( 8.397 28.217 2.912) 29.583 4.780 ( 5.767 23.873 -2.371) 24.674 5.309 ( 11.411 4.383 3.335) 12.670 5.524 ( 7.810 4.582 -5.587) 10.640 7.407 ( 4.109 12.079 8.203) 15.168 7.769 ( 4.370 9.731 -7.294) 12.922 8.207 ( -1.608 -2.985 5.320) 6.309 8.628 ( 9.325 11.065 8.892) 16.984 8.700 ( -5.872 -9.391 -17.074) 20.352 8.811 ( 6.324 6.509 4.481) 10.121 9.297 ( 0.152 7.220 1.896) 7.467 9.381 ( 1.803 4.142 -4.324) 6.253 9.651 ( -1.594 -4.266 0.501) 4.582 10.026 ( -7.001 -10.887 -8.736) 15.616 10.223 ( -1.684 -5.556 5.302) 7.862 10.310 ( 4.517 3.063 5.834) 7.989 10.657 ( -3.446 -3.592 3.945) 6.352 10.730 ( -1.482 -0.560 1.183) 1.978 10.817 ( -3.888 -6.486 -1.348) 7.681 11.017 ( 0.933 1.419 -6.952) 7.156 11.190 ( -4.363 -7.947 3.074) 9.572 11.283 ( -2.341 -6.379 -0.770) 6.838 ======================= Grid point 364 (59/99) ======================= q-point: ( 0.29 0.18 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.700 ( 16.158 19.618 2.449) 25.533 4.842 ( 13.821 13.082 -3.356) 19.324 4.985 ( -1.081 24.093 1.847) 24.188 5.035 ( -1.095 20.834 -0.226) 20.864 5.547 ( 12.319 0.402 1.739) 12.448 5.679 ( 6.387 2.001 -3.695) 7.646 7.578 ( 1.236 12.147 8.968) 15.150 7.941 ( 2.935 10.929 -5.678) 12.661 8.177 ( -0.911 0.864 0.877) 1.531 8.487 ( -5.047 -8.835 -14.564) 17.767 8.850 ( 1.449 0.915 5.703) 5.955 8.978 ( 8.265 3.779 4.782) 10.269 9.255 ( -2.764 -1.105 15.022) 15.314 9.378 ( -4.289 0.666 -0.727) 4.400 9.699 ( 0.015 4.720 -10.666) 11.664 9.847 ( 1.819 -5.224 -12.027) 13.238 10.155 ( -0.011 -7.001 6.072) 9.267 10.395 ( 3.122 -0.273 -1.834) 3.631 10.567 ( -3.224 -1.816 4.248) 5.634 10.700 ( -2.042 0.052 1.358) 2.453 10.743 ( 0.617 -2.082 3.446) 4.073 10.989 ( -3.750 -4.120 -0.548) 5.598 11.094 ( 1.490 -4.025 -1.514) 4.552 11.178 ( -1.943 -6.452 -1.644) 6.936 ======================= Grid point 365 (60/99) ======================= q-point: ( 0.35 0.18 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.068 ( 0.039 11.396 0.532) 11.409 5.100 ( 6.891 9.617 -0.088) 11.831 5.169 ( 4.759 11.434 0.585) 12.399 5.200 ( -4.212 20.093 -0.171) 20.530 5.723 ( 7.895 -1.680 0.581) 8.092 5.788 ( 1.770 4.723 -2.035) 5.439 7.704 ( -0.756 12.125 7.371) 14.210 8.059 ( -3.497 7.622 -6.860) 10.834 8.172 ( 0.138 3.707 2.049) 4.238 8.390 ( -0.130 -2.025 -7.922) 8.177 8.747 ( -2.046 -8.398 3.609) 9.367 8.997 ( -6.744 -6.460 -5.796) 10.991 9.280 ( -1.919 6.631 8.678) 11.089 9.391 ( 10.476 -1.045 12.849) 16.611 9.714 ( -2.739 6.737 -9.226) 11.748 9.922 ( 4.947 -2.949 -9.887) 11.442 10.075 ( 0.892 -7.940 4.930) 9.388 10.414 ( 1.606 -3.562 -8.939) 9.756 10.519 ( -1.746 1.034 5.023) 5.418 10.671 ( -1.546 0.838 0.152) 1.765 10.764 ( 2.344 -0.600 5.992) 6.463 10.878 ( -2.289 -5.191 3.423) 6.626 11.069 ( 0.098 -5.694 -2.420) 6.188 11.117 ( 1.609 -3.627 -2.394) 4.634 ======================= Grid point 366 (61/99) ======================= q-point: ( 0.41 0.18 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.102 ( -5.268 9.124 2.171) 10.757 5.203 ( -3.569 6.182 -2.111) 7.444 5.275 ( -6.052 10.483 1.134) 12.157 5.295 ( -3.348 5.799 -0.003) 6.696 5.784 ( 2.548 -4.412 0.005) 5.095 5.829 ( -3.078 5.331 -1.746) 6.398 7.775 ( -6.341 10.983 4.972) 13.622 8.017 ( -1.546 2.678 -3.880) 4.962 8.257 ( -5.463 9.463 1.529) 11.033 8.347 ( 1.861 -3.223 0.308) 3.735 8.771 ( 2.534 -4.391 -3.824) 6.351 8.788 ( 2.528 -4.377 -6.783) 8.460 9.301 ( -4.205 7.283 8.999) 12.316 9.518 ( 4.806 -8.324 11.380) 14.895 9.728 ( -4.159 7.204 -9.051) 12.292 9.912 ( 2.852 -4.939 0.540) 5.729 10.062 ( 3.707 -6.421 -2.497) 7.823 10.405 ( 1.924 -3.333 -11.047) 11.698 10.513 ( -1.133 1.962 4.335) 4.891 10.662 ( -0.794 1.375 0.361) 1.628 10.794 ( 1.252 -2.169 2.466) 3.515 10.820 ( 1.345 -2.329 6.974) 7.475 11.034 ( 2.650 -4.590 -1.445) 5.494 11.117 ( 2.127 -3.684 -2.728) 5.054 ======================= Grid point 381 (62/99) ======================= q-point: ( 0.24 0.24 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.658 ( 13.317 23.066 2.040) 26.712 4.783 ( 9.630 16.680 -3.028) 19.496 5.160 ( 11.780 20.403 0.989) 23.580 5.181 ( 7.681 13.304 0.030) 15.362 5.385 ( 3.031 5.249 4.186) 7.366 5.624 ( 3.911 6.774 -5.464) 9.541 7.630 ( 5.370 9.301 9.306) 14.211 7.970 ( 5.568 9.644 -4.400) 11.974 8.192 ( 1.108 1.920 -1.245) 2.543 8.489 ( -5.918 -10.250 -16.330) 20.168 8.859 ( 5.941 10.290 9.126) 14.982 8.898 ( 0.144 0.250 5.285) 5.292 9.271 ( -2.877 -4.984 16.246) 17.235 9.437 ( -0.710 -1.230 -3.536) 3.810 9.703 ( 4.151 7.189 -13.688) 16.009 9.816 ( -3.859 -6.684 -9.498) 12.239 10.116 ( -3.001 -5.199 6.454) 8.814 10.365 ( 0.786 1.361 -1.922) 2.483 10.587 ( -1.700 -2.944 4.437) 5.590 10.715 ( -0.365 -0.632 5.167) 5.218 10.730 ( -1.265 -2.190 -0.202) 2.537 11.022 ( -4.581 -7.935 3.823) 9.928 11.038 ( 0.113 0.195 -6.117) 6.121 11.160 ( -3.269 -5.663 -1.651) 6.744 ======================= Grid point 382 (63/99) ======================= q-point: ( 0.29 0.24 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.056 ( 7.075 10.034 -0.547) 12.290 5.079 ( 9.791 14.892 -1.869) 17.921 5.290 ( -2.922 7.640 3.215) 8.789 5.384 ( 1.792 5.299 -0.961) 5.676 5.626 ( 8.402 13.547 3.711) 16.367 5.812 ( 5.294 10.727 -3.833) 12.562 7.784 ( 2.734 7.976 8.047) 11.656 8.145 ( 3.880 7.824 -0.674) 8.759 8.238 ( -5.655 2.181 -7.263) 9.460 8.351 ( 4.050 -0.987 -11.609) 12.335 8.759 ( -7.963 -8.212 8.364) 14.171 9.015 ( 1.759 -1.045 0.162) 2.052 9.250 ( 0.816 1.028 11.746) 11.819 9.336 ( -0.489 -4.271 3.961) 5.845 9.796 ( 0.478 4.981 -9.088) 10.375 9.846 ( 3.704 3.808 -12.153) 13.263 10.002 ( -2.043 -7.862 7.242) 10.883 10.363 ( 0.186 -2.605 -8.764) 9.145 10.548 ( -0.918 -0.129 5.120) 5.204 10.695 ( -1.001 -0.628 2.605) 2.860 10.730 ( 1.397 0.594 5.133) 5.353 10.874 ( -3.563 -5.993 4.401) 8.245 11.021 ( -0.689 -4.126 -4.332) 6.021 11.067 ( -0.713 -3.964 -2.609) 4.799 ======================= Grid point 383 (64/99) ======================= q-point: ( 0.35 0.24 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.200 ( 2.631 3.141 1.047) 4.229 5.237 ( -2.435 4.922 0.658) 5.531 5.382 ( 2.618 7.652 -0.523) 8.104 5.427 ( 0.103 1.018 -1.159) 1.546 5.830 ( -1.629 13.326 2.510) 13.658 5.961 ( -1.379 10.164 -2.776) 10.626 7.906 ( 1.835 7.671 3.732) 8.726 8.099 ( -6.358 -1.365 -4.133) 7.706 8.266 ( 3.591 2.188 4.032) 5.825 8.479 ( -4.639 8.698 -1.958) 10.051 8.609 ( 5.950 -2.501 -2.777) 7.026 8.847 ( -10.367 -7.333 -8.510) 15.286 9.324 ( 7.237 -4.472 12.558) 15.168 9.367 ( 2.208 -0.087 7.941) 8.243 9.852 ( -1.328 2.915 -4.747) 5.727 9.855 ( -1.573 -0.217 -1.112) 1.938 9.954 ( 2.467 -2.781 -4.216) 5.621 10.340 ( 1.113 -3.437 -12.147) 12.673 10.548 ( -0.434 1.704 5.499) 5.774 10.671 ( -0.461 -1.221 4.269) 4.464 10.764 ( 1.267 0.532 3.630) 3.882 10.789 ( -0.764 -2.944 3.879) 4.929 10.958 ( 0.237 -4.878 -2.592) 5.529 11.043 ( 1.536 -3.626 -3.052) 4.983 ======================= Grid point 399 (65/99) ======================= q-point: ( 0.29 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.191 ( 2.660 4.608 1.795) 5.615 5.316 ( 2.739 4.744 -3.615) 6.563 5.342 ( -0.505 -0.874 2.781) 2.958 5.435 ( 3.081 5.337 -0.499) 6.183 5.937 ( 7.244 12.546 1.510) 14.566 6.031 ( 5.012 8.681 -2.191) 10.260 7.923 ( 3.587 6.213 4.610) 8.528 8.139 ( -2.182 -3.779 -3.004) 5.298 8.276 ( -0.646 -1.119 1.022) 1.647 8.475 ( 5.162 8.941 -7.854) 12.972 8.633 ( -0.967 -1.676 2.660) 3.289 8.912 ( -4.810 -8.332 -7.503) 12.200 9.250 ( -0.677 -1.173 10.540) 10.627 9.294 ( 0.185 0.321 8.729) 8.737 9.854 ( -3.264 -5.653 9.168) 11.254 9.899 ( 2.475 4.287 -8.284) 9.651 9.925 ( 1.654 2.864 -9.826) 10.368 10.310 ( -1.235 -2.139 -12.150) 12.399 10.560 ( 0.729 1.263 5.735) 5.918 10.668 ( -1.156 -2.002 5.790) 6.234 10.754 ( 0.036 0.063 6.945) 6.945 10.783 ( -0.676 -1.170 0.543) 1.456 10.931 ( -2.395 -4.149 -3.528) 5.949 11.008 ( -1.278 -2.213 -3.319) 4.189 ======================= Grid point 400 (66/99) ======================= q-point: ( 0.35 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.247 ( -0.796 1.379 3.983) 4.289 5.301 ( -1.334 2.311 0.788) 2.782 5.362 ( 2.027 -3.510 0.171) 4.057 5.513 ( -1.860 3.221 -4.960) 6.200 6.073 ( -4.483 7.764 0.628) 8.987 6.121 ( -2.329 4.034 -1.259) 4.825 8.017 ( -1.906 3.302 1.501) 4.097 8.085 ( 0.084 -0.145 -0.474) 0.503 8.222 ( 1.879 -3.254 7.963) 8.805 8.607 ( 0.053 -0.093 -7.587) 7.588 8.658 ( -3.482 6.031 -4.367) 8.220 8.764 ( 0.190 -0.329 -9.266) 9.274 9.237 ( 1.097 -1.901 12.427) 12.620 9.299 ( 2.982 -5.164 8.058) 10.024 9.791 ( 1.069 -1.851 9.827) 10.057 9.947 ( -1.412 2.445 -8.303) 8.770 9.955 ( -0.716 1.240 -8.544) 8.663 10.288 ( 0.827 -1.433 -13.088) 13.193 10.584 ( -0.954 1.653 6.105) 6.397 10.634 ( 1.055 -1.828 6.218) 6.566 10.735 ( 0.728 -1.260 9.000) 9.117 10.806 ( -1.175 2.035 -2.559) 3.474 10.876 ( 1.748 -3.027 -2.997) 4.604 10.983 ( 1.063 -1.842 -3.172) 3.819 ======================= Grid point 614 (67/99) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.258 ( 0.000 -0.000 -26.829) 26.829 1.258 ( -0.000 -0.000 -26.829) 26.829 1.258 ( 0.000 0.000 26.829) 26.829 1.258 ( -0.000 -0.000 26.829) 26.829 1.984 ( -0.000 0.000 -41.767) 41.767 1.984 ( 0.000 0.000 41.767) 41.767 6.814 ( 0.000 0.000 -17.485) 17.485 6.814 ( 0.000 0.000 -17.485) 17.485 6.814 ( -0.000 0.000 17.485) 17.485 6.814 ( 0.000 -0.000 17.485) 17.485 8.703 ( -0.000 0.000 -13.432) 13.432 8.703 ( 0.000 0.000 -13.432) 13.432 8.703 ( -0.000 -0.000 13.432) 13.432 8.703 ( 0.000 0.000 13.432) 13.432 10.473 ( 0.000 -0.000 -20.831) 20.831 10.473 ( 0.000 0.000 20.831) 20.831 10.865 ( -0.000 0.000 -2.007) 2.007 10.865 ( -0.000 -0.000 -2.007) 2.007 10.865 ( -0.000 0.000 2.007) 2.007 10.865 ( -0.000 -0.000 2.007) 2.007 12.330 ( 0.000 0.000 -12.724) 12.724 12.330 ( -0.000 0.000 12.724) 12.724 13.754 ( -0.000 0.000 -0.912) 0.912 13.754 ( 0.000 0.000 0.912) 0.912 ======================= Grid point 616 (68/99) ======================= q-point: ( 0.06 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.509 ( 19.343 11.168 -22.274) 31.543 1.509 ( 19.343 11.168 22.274) 31.543 1.587 ( 18.254 10.539 -26.674) 33.996 1.587 ( 18.254 10.539 26.674) 33.996 2.190 ( 21.652 12.501 -27.438) 37.120 2.190 ( 21.652 12.501 27.438) 37.120 6.836 ( 1.900 1.097 -17.275) 17.414 6.836 ( 1.900 1.097 17.275) 17.414 7.015 ( 14.311 8.262 -18.806) 25.035 7.015 ( 14.311 8.262 18.806) 25.035 8.720 ( 1.378 0.796 -13.328) 13.423 8.720 ( 1.378 0.796 13.328) 13.423 8.751 ( 3.513 2.028 -14.548) 15.103 8.751 ( 3.513 2.028 14.548) 15.103 10.319 ( -9.693 -5.596 -14.397) 18.236 10.319 ( -9.693 -5.596 14.397) 18.236 10.855 ( -0.866 -0.500 -2.183) 2.401 10.855 ( -0.866 -0.500 2.183) 2.401 10.902 ( 0.435 0.251 -5.440) 5.463 10.902 ( 0.435 0.251 5.440) 5.463 12.228 ( -9.145 -5.280 -15.958) 19.136 12.228 ( -9.145 -5.280 15.958) 19.136 12.903 ( -47.995 -27.710 -22.608) 59.854 12.903 ( -47.995 -27.710 22.608) 59.854 ======================= Grid point 618 (69/99) ======================= q-point: ( 0.12 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.940 ( 15.141 8.742 -20.915) 27.260 1.940 ( 15.141 8.742 20.915) 27.260 2.062 ( 26.063 15.047 -16.111) 34.136 2.062 ( 26.063 15.047 16.111) 34.136 2.977 ( 39.911 23.043 -8.346) 46.835 2.977 ( 39.911 23.043 8.346) 46.835 6.901 ( 3.482 2.010 -16.683) 17.160 6.901 ( 3.482 2.010 16.683) 17.160 7.377 ( 15.613 9.014 -12.883) 22.158 7.377 ( 15.613 9.014 12.883) 22.158 8.766 ( 2.516 1.452 -13.063) 13.382 8.766 ( 2.516 1.452 13.063) 13.382 8.832 ( 2.618 1.511 -16.974) 17.242 8.832 ( 2.618 1.511 16.974) 17.242 10.135 ( -4.747 -2.741 -11.115) 12.393 10.135 ( -4.747 -2.741 11.115) 12.393 10.806 ( -8.758 -5.056 -4.724) 11.161 10.806 ( -8.758 -5.056 4.724) 11.161 10.824 ( -1.746 -1.008 -2.645) 3.326 10.824 ( -1.746 -1.008 2.645) 3.326 11.879 ( -16.553 -9.557 -22.643) 29.632 11.879 ( -16.553 -9.557 22.643) 29.632 12.159 ( -17.867 -10.316 -6.546) 21.645 12.159 ( -17.867 -10.316 6.546) 21.645 ======================= Grid point 620 (70/99) ======================= q-point: ( 0.18 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.384 ( 22.834 13.183 -7.173) 27.324 2.384 ( 22.834 13.183 7.173) 27.324 2.681 ( 25.982 15.001 -12.161) 32.372 2.681 ( 25.982 15.001 12.161) 32.372 3.908 ( 37.802 21.825 -0.499) 43.653 3.908 ( 37.802 21.825 0.499) 43.653 6.996 ( 4.519 2.609 -15.818) 16.656 6.996 ( 4.519 2.609 15.818) 16.656 7.742 ( 15.624 9.020 -2.693) 18.241 7.742 ( 15.624 9.020 2.693) 18.241 8.835 ( 3.239 1.870 -12.760) 13.297 8.835 ( 3.239 1.870 12.760) 13.297 8.850 ( -1.340 -0.774 -18.863) 18.926 8.850 ( -1.340 -0.774 18.863) 18.926 10.110 ( 2.084 1.203 -11.236) 11.491 10.110 ( 2.084 1.203 11.236) 11.491 10.562 ( -9.842 -5.682 -5.744) 12.734 10.562 ( -9.842 -5.682 5.744) 12.734 10.773 ( -2.565 -1.481 -3.260) 4.404 10.773 ( -2.565 -1.481 3.260) 4.404 11.605 ( -9.070 -5.237 -9.199) 13.940 11.605 ( -9.070 -5.237 9.200) 13.940 11.798 ( -13.568 -7.834 -4.792) 16.384 11.798 ( -13.568 -7.834 4.792) 16.384 ======================= Grid point 622 (71/99) ======================= q-point: ( 0.24 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.990 ( 28.127 16.239 -3.137) 32.629 2.990 ( 28.127 16.239 3.137) 32.629 3.258 ( 22.831 13.181 -9.735) 28.103 3.258 ( 22.831 13.181 9.735) 28.103 4.710 ( 29.994 17.317 -4.453) 34.919 4.710 ( 29.994 17.317 4.453) 34.919 7.108 ( 4.903 2.831 -14.855) 15.897 7.108 ( 4.903 2.831 14.855) 15.897 8.122 ( 16.893 9.753 -6.533) 20.572 8.122 ( 16.893 9.753 6.533) 20.572 8.772 ( -4.966 -2.867 -18.594) 19.458 8.772 ( -4.966 -2.867 18.594) 19.458 8.914 ( 3.475 2.006 -12.568) 13.193 8.914 ( 3.475 2.006 12.568) 13.193 10.160 ( -0.359 -0.207 -1.614) 1.666 10.160 ( -0.359 -0.207 1.614) 1.666 10.425 ( -0.376 -0.217 -4.835) 4.855 10.425 ( -0.376 -0.217 4.835) 4.855 10.705 ( -3.132 -1.808 -3.886) 5.309 10.705 ( -3.132 -1.808 3.886) 5.309 11.322 ( -14.486 -8.364 -4.688) 17.372 11.322 ( -14.486 -8.364 4.688) 17.372 11.583 ( -5.553 -3.206 -2.996) 7.077 11.583 ( -5.553 -3.206 2.996) 7.077 ======================= Grid point 624 (72/99) ======================= q-point: ( 0.29 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.671 ( 29.191 16.853 -6.993) 34.425 3.671 ( 29.191 16.853 6.993) 34.425 3.741 ( 18.079 10.438 -8.083) 22.386 3.741 ( 18.079 10.438 8.083) 22.386 5.303 ( 20.507 11.840 -5.621) 24.338 5.303 ( 20.507 11.840 5.621) 24.338 7.221 ( 4.621 2.668 -13.982) 14.965 7.221 ( 4.621 2.668 13.982) 14.965 8.524 ( 15.555 8.980 -9.588) 20.360 8.524 ( 15.555 8.980 9.588) 20.360 8.642 ( -4.224 -2.438 -17.300) 17.974 8.642 ( -4.223 -2.438 17.300) 17.974 8.994 ( 3.250 1.876 -12.574) 13.122 8.994 ( 3.250 1.876 12.574) 13.122 10.061 ( -7.147 -4.126 -10.346) 13.234 10.061 ( -7.147 -4.126 10.346) 13.234 10.508 ( 4.906 2.832 -9.038) 10.666 10.508 ( 4.906 2.832 9.038) 10.666 10.630 ( -3.221 -1.859 -4.396) 5.758 10.630 ( -3.221 -1.859 4.396) 5.758 11.018 ( -9.932 -5.734 -2.788) 11.803 11.018 ( -9.932 -5.734 2.788) 11.803 11.468 ( -4.756 -2.746 -3.225) 6.368 11.468 ( -4.756 -2.746 3.225) 6.368 ======================= Grid point 626 (73/99) ======================= q-point: ( 0.35 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.102 ( 12.653 7.305 -6.719) 16.081 4.102 ( 12.653 7.305 6.719) 16.081 4.330 ( 26.369 15.224 -7.760) 31.421 4.330 ( 26.369 15.224 7.760) 31.421 5.679 ( 11.841 6.836 -5.378) 14.692 5.679 ( 11.841 6.836 5.378) 14.692 7.320 ( 3.732 2.155 -13.326) 14.006 7.320 ( 3.732 2.155 13.326) 14.006 8.487 ( -5.286 -3.052 -12.410) 13.830 8.487 ( -5.286 -3.052 12.410) 13.830 8.921 ( 13.471 7.778 -10.198) 18.600 8.921 ( 13.471 7.778 10.198) 18.600 9.064 ( 2.644 1.527 -12.750) 13.110 9.064 ( 2.644 1.527 12.750) 13.110 9.862 ( -8.210 -4.740 -10.991) 14.515 9.862 ( -8.210 -4.740 10.991) 14.515 10.559 ( -2.729 -1.575 -4.705) 5.662 10.559 ( -2.729 -1.575 4.705) 5.662 10.578 ( 0.377 0.218 -1.831) 1.882 10.578 ( 0.377 0.218 1.831) 1.882 10.896 ( -0.616 -0.356 -4.801) 4.853 10.896 ( -0.616 -0.356 4.800) 4.853 11.356 ( -4.654 -2.687 -3.528) 6.428 11.356 ( -4.653 -2.687 3.528) 6.428 ======================= Grid point 628 (74/99) ======================= q-point: ( 0.41 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.335 ( 7.293 4.211 -5.419) 10.014 4.335 ( 7.293 4.211 5.419) 10.014 4.877 ( 19.515 11.267 -6.269) 23.390 4.877 ( 19.515 11.267 6.269) 23.390 5.875 ( 5.144 2.970 -7.366) 9.463 5.875 ( 5.144 2.970 7.366) 9.463 7.392 ( 2.392 1.381 -12.918) 13.210 7.392 ( 2.392 1.381 12.918) 13.210 8.391 ( -2.573 -1.486 -11.051) 11.443 8.391 ( -2.573 -1.485 11.051) 11.443 9.070 ( -1.985 -1.146 -7.003) 7.369 9.070 ( -1.985 -1.146 7.003) 7.369 9.116 ( 1.737 1.003 -12.975) 13.129 9.116 ( 1.737 1.003 12.975) 13.129 9.804 ( 5.024 2.901 -13.410) 14.611 9.804 ( 5.024 2.901 13.410) 14.611 10.505 ( -1.778 -1.027 -4.821) 5.241 10.505 ( -1.778 -1.027 4.821) 5.241 10.532 ( -3.957 -2.284 -4.714) 6.565 10.532 ( -3.957 -2.284 4.714) 6.565 10.930 ( 2.199 1.270 -6.771) 7.232 10.930 ( 2.199 1.270 6.771) 7.232 11.261 ( -3.167 -1.828 -2.414) 4.382 11.261 ( -3.167 -1.828 2.414) 4.382 ======================= Grid point 630 (75/99) ======================= q-point: ( 0.47 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.448 ( 2.355 1.359 -4.432) 5.199 4.448 ( 2.355 1.359 4.432) 5.199 5.208 ( 7.696 4.443 -3.816) 9.671 5.208 ( 7.696 4.443 3.816) 9.671 5.940 ( 0.966 0.558 -9.635) 9.699 5.940 ( 0.966 0.558 9.635) 9.699 7.430 ( 0.818 0.472 -12.727) 12.762 7.430 ( 0.818 0.472 12.727) 12.762 8.365 ( -0.058 -0.034 -11.075) 11.075 8.365 ( -0.058 -0.033 11.075) 11.075 8.953 ( -4.392 -2.535 -4.377) 6.699 8.953 ( -4.391 -2.535 4.377) 6.699 9.144 ( 0.608 0.351 -13.124) 13.143 9.144 ( 0.608 0.351 13.124) 13.143 9.995 ( 7.570 4.371 -11.549) 14.484 9.995 ( 7.570 4.371 11.549) 14.484 10.412 ( -5.031 -2.904 -7.623) 9.584 10.412 ( -5.031 -2.904 7.623) 9.584 10.477 ( -0.609 -0.352 -4.836) 4.887 10.477 ( -0.609 -0.352 4.836) 4.887 10.969 ( 0.925 0.534 -2.796) 2.993 10.969 ( 0.925 0.534 2.796) 2.993 11.213 ( -0.966 -0.557 -1.018) 1.510 11.213 ( -0.966 -0.557 1.018) 1.510 ======================= Grid point 650 (76/99) ======================= q-point: ( 0.06 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.845 ( 7.969 13.802 -24.178) 28.959 1.845 ( 7.969 13.802 24.178) 28.959 1.915 ( 15.209 26.343 -17.311) 34.999 1.915 ( 15.209 26.343 17.311) 34.999 2.724 ( 21.625 37.456 -11.842) 44.842 2.724 ( 21.625 37.456 11.842) 44.842 6.882 ( 1.901 3.292 -16.738) 17.164 6.882 ( 1.901 3.292 16.738) 17.164 7.277 ( 8.965 15.528 -15.210) 23.513 7.277 ( 8.965 15.528 15.210) 23.513 8.751 ( 1.282 2.221 -12.186) 12.453 8.751 ( 1.282 2.221 12.186) 12.453 8.814 ( 1.946 3.371 -15.502) 15.983 8.814 ( 1.946 3.371 15.502) 15.983 10.170 ( -3.918 -6.786 -11.341) 13.784 10.170 ( -3.918 -6.786 11.341) 13.784 10.834 ( -1.514 -2.621 -0.811) 3.134 10.834 ( -1.514 -2.621 0.811) 3.134 10.855 ( -3.016 -5.224 -2.329) 6.466 10.855 ( -3.016 -5.224 2.329) 6.466 11.989 ( -10.280 -17.805 -24.234) 31.780 11.989 ( -10.280 -17.805 24.234) 31.780 12.285 ( -13.265 -22.976 -10.030) 28.363 12.285 ( -13.265 -22.976 10.030) 28.363 ======================= Grid point 652 (77/99) ======================= q-point: ( 0.12 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.198 ( 15.307 16.926 -11.655) 25.625 2.198 ( 15.307 16.926 11.655) 25.625 2.502 ( 19.372 26.696 -13.021) 35.461 2.502 ( 19.372 26.696 13.021) 35.461 3.563 ( 30.276 32.404 -2.579) 44.422 3.563 ( 30.276 32.404 2.579) 44.422 6.966 ( 3.119 4.343 -15.782) 16.664 6.966 ( 3.119 4.343 15.782) 16.664 7.606 ( 11.779 12.946 -6.151) 18.552 7.606 ( 11.779 12.946 6.151) 18.552 8.804 ( 1.909 1.760 -7.202) 7.655 8.804 ( 1.909 1.760 7.202) 7.655 8.862 ( 0.556 1.436 -13.116) 13.206 8.862 ( 0.556 1.436 13.116) 13.206 10.099 ( 0.155 0.021 -11.545) 11.546 10.099 ( 0.155 0.021 11.545) 11.546 10.636 ( -8.121 -10.726 -5.075) 14.379 10.636 ( -8.121 -10.726 5.075) 14.379 10.808 ( -1.917 -0.743 -2.333) 3.110 10.808 ( -1.917 -0.743 2.333) 3.110 11.680 ( -7.548 -8.957 -13.216) 17.660 11.680 ( -7.548 -8.957 13.216) 17.660 11.917 ( -11.301 -13.099 -4.972) 18.000 11.917 ( -11.301 -13.099 4.972) 18.000 ======================= Grid point 654 (78/99) ======================= q-point: ( 0.18 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.725 ( 22.440 20.184 -1.599) 30.225 2.725 ( 22.440 20.184 1.599) 30.225 3.103 ( 18.017 25.436 -10.165) 32.786 3.103 ( 18.017 25.436 10.165) 32.786 4.380 ( 29.181 23.408 -3.082) 37.536 4.380 ( 29.181 23.408 3.082) 37.536 7.076 ( 3.695 5.275 -14.717) 16.064 7.076 ( 3.695 5.275 14.717) 16.064 7.958 ( 13.892 12.080 -3.433) 18.727 7.958 ( 13.892 12.080 3.433) 18.727 8.799 ( -2.226 -3.496 -16.138) 16.662 8.799 ( -2.226 -3.496 16.138) 16.662 8.904 ( 1.765 4.083 -8.849) 9.904 8.904 ( 1.765 4.083 8.849) 9.904 10.151 ( 2.244 2.530 -8.689) 9.324 10.151 ( 2.244 2.530 8.689) 9.324 10.422 ( -3.859 -7.183 -7.331) 10.965 10.422 ( -3.859 -7.183 7.331) 10.965 10.759 ( -3.140 -0.043 -2.511) 4.021 10.759 ( -3.140 -0.043 2.511) 4.021 11.448 ( -10.703 -10.746 -5.539) 16.147 11.448 ( -10.703 -10.746 5.539) 16.147 11.639 ( -6.569 -6.909 -3.758) 10.247 11.639 ( -6.569 -6.909 3.758) 10.247 ======================= Grid point 656 (79/99) ======================= q-point: ( 0.24 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.367 ( 26.109 20.567 -5.575) 33.701 3.367 ( 26.109 20.567 5.575) 33.701 3.635 ( 14.058 23.131 -8.173) 28.275 3.635 ( 14.058 23.131 8.173) 28.275 5.039 ( 23.457 14.347 -5.631) 28.068 5.039 ( 23.457 14.347 5.631) 28.067 7.199 ( 3.496 6.322 -13.730) 15.514 7.199 ( 3.496 6.322 13.730) 15.514 8.342 ( 15.811 11.686 -9.239) 21.724 8.342 ( 15.811 11.686 9.239) 21.724 8.684 ( -4.813 -5.602 -17.229) 18.745 8.684 ( -4.812 -5.602 17.229) 18.745 8.987 ( 2.096 4.970 -10.915) 12.175 8.987 ( 2.096 4.970 10.915) 12.175 10.127 ( -4.872 -3.312 -7.742) 9.729 10.127 ( -4.872 -3.312 7.742) 9.729 10.410 ( 5.443 -1.188 -9.065) 10.640 10.410 ( 5.443 -1.188 9.065) 10.640 10.702 ( -3.753 1.371 -2.377) 4.650 10.702 ( -3.753 1.371 2.377) 4.650 11.126 ( -11.137 -10.271 -3.986) 15.666 11.126 ( -11.137 -10.271 3.986) 15.666 11.504 ( -3.780 -4.690 -2.517) 6.529 11.504 ( -3.780 -4.690 2.517) 6.529 ======================= Grid point 658 (80/99) ======================= q-point: ( 0.29 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.024 ( 22.016 18.569 -4.138) 29.097 4.024 ( 22.016 18.569 4.138) 29.097 4.067 ( 12.909 19.992 -3.273) 24.022 4.067 ( 12.909 19.992 3.273) 24.022 5.495 ( 16.305 6.743 -5.303) 18.424 5.495 ( 16.305 6.743 5.303) 18.424 7.322 ( 2.295 7.496 -12.979) 15.163 7.322 ( 2.295 7.496 12.979) 15.163 8.529 ( -4.846 -5.701 -13.616) 15.536 8.529 ( -4.846 -5.701 13.616) 15.536 8.740 ( 15.443 8.883 -10.797) 20.832 8.740 ( 15.443 8.883 10.797) 20.832 9.076 ( 1.584 6.214 -10.655) 12.436 9.076 ( 1.584 6.214 10.655) 12.436 9.952 ( -8.455 -6.677 -11.252) 15.578 9.952 ( -8.455 -6.677 11.252) 15.578 10.477 ( 3.783 -4.010 -3.310) 6.430 10.477 ( 3.783 -4.010 3.310) 6.430 10.663 ( -3.584 2.831 -1.038) 4.684 10.663 ( -3.584 2.831 1.038) 4.684 10.913 ( -3.593 -3.938 -1.841) 5.640 10.913 ( -3.593 -3.938 1.841) 5.640 11.390 ( -3.678 -4.993 -3.289) 7.020 11.390 ( -3.678 -4.993 3.289) 7.020 ======================= Grid point 660 (81/99) ======================= q-point: ( 0.35 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.350 ( 3.579 16.627 -5.304) 17.816 4.350 ( 3.579 16.627 5.304) 17.816 4.635 ( 22.114 14.358 -6.916) 27.258 4.635 ( 22.114 14.358 6.916) 27.258 5.762 ( 9.768 1.449 -5.295) 11.205 5.762 ( 9.768 1.449 5.295) 11.205 7.426 ( 0.185 8.325 -12.621) 15.120 7.426 ( 0.185 8.325 12.621) 15.120 8.401 ( -2.699 -5.146 -11.375) 12.774 8.401 ( -2.699 -5.146 11.375) 12.774 9.006 ( 6.313 1.141 -7.025) 9.514 9.006 ( 6.313 1.141 7.025) 9.514 9.172 ( 0.293 7.832 -10.589) 13.174 9.172 ( 0.293 7.832 10.589) 13.175 9.769 ( -2.091 -4.111 -11.679) 12.556 9.769 ( -2.091 -4.111 11.679) 12.556 10.470 ( 1.057 -4.783 -4.512) 6.660 10.470 ( 1.057 -4.783 4.512) 6.660 10.608 ( -4.364 0.385 -3.152) 5.397 10.608 ( -4.364 0.385 3.152) 5.397 10.901 ( 1.977 0.620 -7.095) 7.391 10.901 ( 1.977 0.620 7.095) 7.391 11.281 ( -2.784 -4.664 -3.040) 6.224 11.281 ( -2.784 -4.664 3.040) 6.224 ======================= Grid point 662 (82/99) ======================= q-point: ( 0.41 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.520 ( -1.500 13.496 -3.998) 14.156 4.520 ( -1.500 13.496 3.998) 14.156 5.075 ( 13.898 7.861 -4.628) 16.624 5.075 ( 13.898 7.861 4.628) 16.624 5.883 ( 4.597 -1.750 -7.332) 8.829 5.883 ( 4.597 -1.750 7.332) 8.829 7.493 ( -2.229 8.271 -12.444) 15.107 7.493 ( -2.229 8.271 12.444) 15.107 8.342 ( 0.630 -3.027 -10.490) 10.936 8.342 ( 0.630 -3.027 10.490) 10.936 8.985 ( -3.802 -5.508 -6.051) 9.023 8.985 ( -3.802 -5.508 6.051) 9.023 9.203 ( -3.027 6.079 -12.810) 14.499 9.203 ( -3.027 6.079 12.810) 14.499 9.862 ( 10.267 2.047 -13.310) 16.933 9.862 ( 10.267 2.047 13.310) 16.934 10.419 ( -1.205 -5.558 -6.596) 8.709 10.419 ( -1.205 -5.558 6.596) 8.709 10.532 ( -4.130 0.742 -4.788) 6.366 10.532 ( -4.130 0.742 4.788) 6.367 10.943 ( 1.948 -0.216 -5.013) 5.382 10.943 ( 1.948 -0.216 5.013) 5.383 11.208 ( -0.687 -3.284 -1.456) 3.657 11.208 ( -0.687 -3.284 1.456) 3.657 ======================= Grid point 664 (83/99) ======================= q-point: ( 0.47 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.575 ( -6.176 10.697 -3.345) 12.796 4.575 ( -6.176 10.697 3.345) 12.796 5.245 ( 0.400 -0.692 -2.834) 2.945 5.245 ( 0.400 -0.692 2.834) 2.945 5.910 ( 1.846 -3.198 -8.493) 9.261 5.910 ( 1.846 -3.198 8.493) 9.261 7.515 ( -4.288 7.427 -12.281) 14.980 7.515 ( -4.288 7.427 12.281) 14.980 8.340 ( 1.238 -2.144 -10.654) 10.938 8.340 ( 1.238 -2.144 10.654) 10.938 8.898 ( 1.489 -2.580 -1.877) 3.521 8.898 ( 1.489 -2.580 1.877) 3.521 9.209 ( -3.245 5.620 -12.963) 14.496 9.209 ( -3.245 5.620 12.963) 14.496 10.004 ( 2.239 -3.878 -10.032) 10.986 10.004 ( 2.239 -3.878 10.032) 10.986 10.350 ( 1.509 -2.614 -7.988) 8.539 10.350 ( 1.509 -2.614 7.988) 8.539 10.500 ( -1.340 2.321 -4.649) 5.366 10.500 ( -1.340 2.321 4.649) 5.366 10.959 ( 0.873 -1.513 -0.698) 1.881 10.959 ( 0.873 -1.513 0.698) 1.881 11.187 ( 1.153 -1.997 -1.358) 2.677 11.187 ( 1.153 -1.997 1.358) 2.677 ======================= Grid point 688 (84/99) ======================= q-point: ( 0.12 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.627 ( 14.431 24.996 -1.915) 28.926 2.627 ( 14.431 24.996 1.915) 28.926 3.087 ( 17.070 29.567 -10.142) 35.615 3.087 ( 17.070 29.567 10.142) 35.615 4.228 ( 18.382 31.839 -2.439) 36.845 4.228 ( 18.382 31.839 2.439) 36.845 7.072 ( 3.487 6.040 -14.285) 15.897 7.072 ( 3.487 6.040 14.285) 15.897 7.894 ( 8.839 15.310 -1.968) 17.787 7.894 ( 8.839 15.310 1.968) 17.787 8.799 ( -1.580 -2.736 -13.992) 14.345 8.799 ( -1.580 -2.736 13.992) 14.345 8.912 ( 2.138 3.702 -5.799) 7.204 8.912 ( 2.138 3.702 5.799) 7.204 10.143 ( 2.145 3.715 -10.984) 11.792 10.143 ( 2.145 3.715 10.984) 11.792 10.420 ( -5.425 -9.397 -9.153) 14.196 10.420 ( -5.425 -9.397 9.153) 14.196 10.790 ( -0.632 -1.094 -1.659) 2.085 10.790 ( -0.632 -1.094 1.659) 2.085 11.485 ( -6.987 -12.101 -6.206) 15.290 11.485 ( -6.987 -12.101 6.206) 15.290 11.664 ( -5.788 -10.026 -4.280) 12.343 11.664 ( -5.788 -10.026 4.280) 12.342 ======================= Grid point 690 (85/99) ======================= q-point: ( 0.18 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.191 ( 19.854 25.279 -4.405) 32.444 3.191 ( 19.854 25.279 4.405) 32.444 3.667 ( 14.325 28.988 -7.952) 33.298 3.667 ( 14.325 28.988 7.952) 33.298 4.822 ( 18.830 19.454 -5.642) 27.656 4.822 ( 18.830 19.454 5.642) 27.656 7.209 ( 3.966 7.782 -12.872) 15.556 7.209 ( 3.966 7.782 12.872) 15.556 8.227 ( 11.775 14.238 -7.974) 20.124 8.227 ( 11.775 14.238 7.974) 20.124 8.701 ( -3.986 -6.077 -17.557) 19.002 8.701 ( -3.986 -6.077 17.557) 19.002 9.003 ( 2.571 5.566 -8.703) 10.646 9.003 ( 2.571 5.566 8.703) 10.646 10.169 ( -3.215 -2.707 -5.576) 6.982 10.169 ( -3.215 -2.707 5.576) 6.982 10.321 ( 2.514 -1.295 -12.903) 13.209 10.321 ( 2.514 -1.295 12.903) 13.209 10.764 ( -1.759 0.473 -0.767) 1.977 10.764 ( -1.759 0.473 0.767) 1.977 11.190 ( -9.682 -13.532 -4.643) 17.275 11.190 ( -9.682 -13.532 4.643) 17.275 11.513 ( -3.595 -5.965 -1.554) 7.136 11.513 ( -3.595 -5.965 1.554) 7.136 ======================= Grid point 692 (86/99) ======================= q-point: ( 0.24 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.813 ( 22.190 22.893 -6.981) 32.638 3.813 ( 22.190 22.893 6.981) 32.638 4.160 ( 8.605 27.528 -6.085) 29.477 4.160 ( 8.605 27.528 6.085) 29.477 5.275 ( 16.301 8.726 -6.074) 19.461 5.275 ( 16.301 8.726 6.074) 19.461 7.366 ( 3.418 9.978 -11.782) 15.813 7.366 ( 3.418 9.978 11.782) 15.813 8.549 ( -4.626 -6.917 -15.078) 17.222 8.549 ( -4.626 -6.917 15.078) 17.222 8.587 ( 12.904 11.394 -9.303) 19.567 8.587 ( 12.904 11.394 9.304) 19.567 9.112 ( 2.443 7.318 -7.727) 10.920 9.112 ( 2.443 7.318 7.727) 10.920 10.018 ( -7.096 -7.522 -11.178) 15.228 10.018 ( -7.096 -7.522 11.178) 15.228 10.376 ( 3.454 -2.201 -4.831) 6.334 10.376 ( 3.454 -2.201 4.831) 6.334 10.743 ( -2.417 1.956 -1.482) 3.445 10.743 ( -2.417 1.956 1.482) 3.445 10.935 ( -5.365 -7.634 -1.025) 9.387 10.935 ( -5.365 -7.634 1.025) 9.387 11.391 ( -3.327 -6.395 -2.156) 7.524 11.391 ( -3.327 -6.395 2.156) 7.524 ======================= Grid point 694 (87/99) ======================= q-point: ( 0.29 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.411 ( 20.953 18.610 -6.653) 28.803 4.411 ( 20.953 18.610 6.653) 28.803 4.522 ( 2.500 24.496 -4.180) 24.976 4.522 ( 2.500 24.496 4.180) 24.976 5.579 ( 12.346 1.917 -4.350) 13.229 5.579 ( 12.346 1.917 4.350) 13.229 7.522 ( 1.395 11.860 -11.337) 16.466 7.522 ( 1.395 11.860 11.337) 16.466 8.393 ( -3.717 -7.207 -12.173) 14.627 8.393 ( -3.717 -7.207 12.173) 14.627 8.896 ( 9.668 6.128 -6.578) 13.202 8.896 ( 9.668 6.127 6.578) 13.202 9.240 ( 2.267 9.514 -7.425) 12.280 9.240 ( 2.267 9.514 7.425) 12.280 9.788 ( -7.325 -9.269 -11.067) 16.188 9.788 ( -7.325 -9.269 11.067) 16.188 10.389 ( 2.179 -4.512 -4.207) 6.542 10.389 ( 2.179 -4.512 4.207) 6.542 10.685 ( -4.375 -0.752 -2.925) 5.316 10.685 ( -4.375 -0.752 2.925) 5.316 10.876 ( 1.263 0.083 -7.082) 7.195 10.876 ( 1.263 0.082 7.082) 7.195 11.269 ( -2.698 -6.686 -3.066) 7.834 11.269 ( -2.698 -6.686 3.066) 7.834 ======================= Grid point 696 (88/99) ======================= q-point: ( 0.35 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.746 ( -3.066 21.188 -2.616) 21.568 4.746 ( -3.066 21.188 2.616) 21.568 4.904 ( 16.252 12.022 -4.700) 20.755 4.904 ( 16.252 12.022 4.700) 20.755 5.756 ( 7.617 -1.371 -3.420) 8.461 5.756 ( 7.617 -1.371 3.420) 8.461 7.644 ( -1.946 12.398 -11.545) 17.052 7.644 ( -1.946 12.398 11.545) 17.052 8.294 ( -0.047 -4.776 -9.233) 10.395 8.294 ( -0.047 -4.776 9.233) 10.395 8.985 ( -1.626 -3.557 -6.615) 7.684 8.985 ( -1.626 -3.557 6.615) 7.684 9.337 ( -2.975 8.250 -11.289) 14.295 9.337 ( -2.975 8.250 11.289) 14.295 9.703 ( 6.898 -2.391 -13.460) 15.312 9.703 ( 6.898 -2.391 13.460) 15.312 10.362 ( 0.676 -5.943 -6.780) 9.041 10.362 ( 0.676 -5.943 6.780) 9.041 10.607 ( -3.703 0.004 -4.319) 5.689 10.607 ( -3.703 0.004 4.319) 5.689 10.907 ( 1.521 -0.279 -6.536) 6.717 10.907 ( 1.521 -0.279 6.537) 6.717 11.173 ( -0.682 -5.646 -2.164) 6.085 11.173 ( -0.682 -5.646 2.164) 6.085 ======================= Grid point 698 (89/99) ======================= q-point: ( 0.41 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.851 ( -7.388 17.768 -1.024) 19.270 4.851 ( -7.388 17.768 1.024) 19.270 5.196 ( 6.493 4.373 -2.016) 8.084 5.196 ( 6.493 4.373 2.016) 8.084 5.827 ( 3.409 -3.038 -4.262) 6.246 5.827 ( 3.409 -3.038 4.262) 6.246 7.701 ( -5.025 11.176 -10.981) 16.454 7.701 ( -5.025 11.176 10.981) 16.454 8.292 ( 2.069 -1.181 -8.657) 8.979 8.292 ( 2.069 -1.181 8.657) 8.979 8.856 ( -2.560 -7.007 -3.767) 8.358 8.856 ( -2.560 -7.007 3.767) 8.358 9.352 ( -4.261 8.248 -12.297) 15.407 9.352 ( -4.261 8.248 12.297) 15.407 9.860 ( 9.165 -2.629 -11.874) 15.228 9.860 ( 9.165 -2.629 11.874) 15.228 10.296 ( -0.131 -6.180 -8.778) 10.736 10.296 ( -0.131 -6.180 8.778) 10.736 10.561 ( -2.572 2.146 -4.610) 5.699 10.561 ( -2.572 2.146 4.610) 5.699 10.917 ( 1.290 -2.217 -2.628) 3.672 10.917 ( 1.290 -2.217 2.628) 3.672 11.133 ( 1.421 -3.977 -1.994) 4.670 11.133 ( 1.421 -3.977 1.993) 4.670 ======================= Grid point 724 (90/99) ======================= q-point: ( 0.18 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.732 ( 15.785 27.340 -6.678) 32.268 3.732 ( 15.785 27.340 6.678) 32.268 4.241 ( 15.361 26.605 -5.972) 31.296 4.241 ( 15.361 26.605 5.972) 31.296 5.161 ( 8.037 13.921 -6.779) 17.445 5.161 ( 8.037 13.921 6.780) 17.445 7.389 ( 5.621 9.736 -11.096) 15.796 7.389 ( 5.621 9.736 11.096) 15.796 8.524 ( 7.272 12.595 -10.518) 17.948 8.524 ( 7.272 12.595 10.518) 17.948 8.560 ( -3.254 -5.636 -15.273) 16.602 8.560 ( -3.254 -5.636 15.274) 16.602 9.129 ( 3.955 6.851 -6.214) 10.059 9.129 ( 3.955 6.851 6.214) 10.059 10.044 ( -5.078 -8.796 -10.635) 14.706 10.044 ( -5.078 -8.796 10.635) 14.706 10.331 ( 0.275 0.476 -4.759) 4.791 10.331 ( 0.275 0.476 4.759) 4.791 10.776 ( 0.278 0.481 -1.580) 1.675 10.776 ( 0.278 0.481 1.580) 1.675 10.944 ( -5.494 -9.515 -1.856) 11.143 10.944 ( -5.494 -9.515 1.856) 11.143 11.386 ( -3.798 -6.578 -0.857) 7.643 11.386 ( -3.798 -6.578 0.857) 7.643 ======================= Grid point 726 (91/99) ======================= q-point: ( 0.24 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.280 ( 17.024 22.631 -6.367) 29.026 4.280 ( 17.024 22.631 6.367) 29.026 4.717 ( 7.319 26.309 -3.788) 27.569 4.717 ( 7.319 26.309 3.788) 27.569 5.403 ( 9.534 4.404 -6.036) 12.113 5.403 ( 9.534 4.404 6.036) 12.113 7.594 ( 4.706 12.023 -9.972) 16.314 7.594 ( 4.706 12.023 9.972) 16.314 8.389 ( -4.572 -8.066 -13.175) 16.111 8.389 ( -4.572 -8.066 13.175) 16.111 8.814 ( 8.466 10.143 -6.417) 14.687 8.814 ( 8.466 10.143 6.417) 14.688 9.280 ( 3.962 8.917 -2.970) 10.199 9.280 ( 3.962 8.917 2.970) 10.199 9.819 ( -7.882 -11.803 -11.742) 18.420 9.819 ( -7.882 -11.803 11.742) 18.420 10.323 ( 0.464 -2.877 -3.771) 4.766 10.323 ( 0.464 -2.877 3.771) 4.766 10.737 ( -3.370 -2.880 -3.385) 5.578 10.737 ( -3.370 -2.880 3.385) 5.578 10.859 ( 0.722 0.324 -7.783) 7.824 10.859 ( 0.722 0.324 7.783) 7.824 11.250 ( -3.473 -7.312 -2.641) 8.515 11.250 ( -3.473 -7.312 2.641) 8.515 ======================= Grid point 728 (92/99) ======================= q-point: ( 0.29 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.766 ( 14.942 16.068 -4.009) 22.305 4.766 ( 14.942 16.068 4.009) 22.305 5.020 ( -1.063 22.872 -1.384) 22.939 5.020 ( -1.063 22.872 1.384) 22.939 5.601 ( 9.534 1.358 -3.742) 10.332 5.601 ( 9.534 1.358 3.742) 10.332 7.782 ( 1.588 12.869 -10.350) 16.591 7.782 ( 1.588 12.869 10.350) 16.591 8.254 ( -1.705 -5.812 -7.990) 10.026 8.254 ( -1.705 -5.812 7.990) 10.026 8.977 ( 1.054 1.238 -5.314) 5.557 8.977 ( 1.054 1.238 5.314) 5.557 9.441 ( 2.419 9.598 -8.036) 12.749 9.441 ( 2.419 9.598 8.036) 12.749 9.596 ( -1.823 -8.606 -11.814) 14.729 9.596 ( -1.823 -8.606 11.814) 14.729 10.291 ( 0.401 -5.233 -7.140) 8.861 10.291 ( 0.401 -5.233 7.140) 8.861 10.658 ( -2.752 -1.202 -4.193) 5.157 10.658 ( -2.752 -1.202 4.193) 5.157 10.887 ( 0.867 0.462 -8.218) 8.276 10.887 ( 0.867 0.462 8.218) 8.276 11.127 ( -1.721 -7.050 -3.214) 7.937 11.127 ( -1.721 -7.050 3.214) 7.937 ======================= Grid point 730 (93/99) ======================= q-point: ( 0.35 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.086 ( 4.582 9.378 -1.103) 10.495 5.086 ( 4.582 9.378 1.103) 10.495 5.188 ( -0.604 16.697 -1.035) 16.740 5.188 ( -0.604 16.697 1.035) 16.740 5.747 ( 4.550 1.943 -1.841) 5.278 5.747 ( 4.550 1.943 1.841) 5.278 7.885 ( -3.087 9.672 -10.161) 14.364 7.885 ( -3.087 9.672 10.161) 14.364 8.246 ( 3.360 1.441 -5.784) 6.843 8.246 ( 3.360 1.441 5.784) 6.843 8.860 ( -7.023 -8.260 -7.285) 13.062 8.860 ( -7.023 -8.260 7.285) 13.062 9.495 ( -1.975 6.132 -12.029) 13.646 9.495 ( -1.975 6.132 12.029) 13.646 9.668 ( 8.959 -0.649 -14.395) 16.968 9.668 ( 8.959 -0.649 14.395) 16.968 10.229 ( -0.102 -6.855 -9.390) 11.627 10.229 ( -0.102 -6.855 9.391) 11.627 10.619 ( -1.813 1.270 -4.556) 5.066 10.619 ( -1.813 1.270 4.557) 5.066 10.883 ( -0.211 -2.083 -4.390) 4.864 10.883 ( -0.211 -2.083 4.391) 4.864 11.060 ( 1.295 -5.295 -2.499) 5.997 11.060 ( 1.295 -5.295 2.499) 5.997 ======================= Grid point 732 (94/99) ======================= q-point: ( 0.41 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.154 ( -5.005 8.668 -2.790) 10.391 5.154 ( -5.005 8.668 2.790) 10.391 5.291 ( -3.860 6.686 -0.472) 7.735 5.291 ( -3.860 6.686 0.472) 7.735 5.795 ( -0.617 1.068 -1.305) 1.796 5.795 ( -0.617 1.068 1.305) 1.796 7.899 ( -4.240 7.343 -7.109) 11.065 7.899 ( -4.240 7.343 7.109) 11.065 8.319 ( -2.235 3.871 -3.385) 5.607 8.319 ( -2.235 3.871 3.385) 5.607 8.716 ( 3.456 -5.986 -0.336) 6.920 8.716 ( 3.456 -5.986 0.336) 6.920 9.514 ( -3.765 6.521 -11.752) 13.957 9.514 ( -3.765 6.521 11.752) 13.957 9.759 ( 3.591 -6.220 -12.030) 14.011 9.759 ( 3.591 -6.220 12.030) 14.011 10.182 ( 2.794 -4.839 -10.679) 12.053 10.182 ( 2.794 -4.839 10.679) 12.053 10.612 ( -1.470 2.547 -4.613) 5.470 10.612 ( -1.470 2.547 4.613) 5.470 10.865 ( 1.440 -2.494 -2.658) 3.919 10.865 ( 1.440 -2.494 2.658) 3.919 11.049 ( 2.503 -4.335 -3.422) 6.063 11.049 ( 2.503 -4.335 3.422) 6.063 ======================= Grid point 762 (95/99) ======================= q-point: ( 0.24 0.24 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.714 ( 11.301 19.573 -3.551) 22.879 4.714 ( 11.301 19.573 3.551) 22.879 5.176 ( 9.610 16.644 -0.552) 19.227 5.176 ( 9.610 16.644 0.552) 19.227 5.497 ( 3.958 6.856 -6.812) 10.444 5.497 ( 3.958 6.856 6.812) 10.444 7.834 ( 6.355 11.007 -9.733) 16.008 7.834 ( 6.355 11.007 9.733) 16.008 8.240 ( -3.414 -5.913 -7.551) 10.180 8.240 ( -3.414 -5.913 7.551) 10.180 8.974 ( 2.514 4.354 -0.068) 5.028 8.974 ( 2.514 4.354 0.068) 5.028 9.456 ( 3.966 6.870 -7.444) 10.878 9.456 ( 3.966 6.870 7.444) 10.878 9.580 ( -5.068 -8.778 -13.666) 17.015 9.580 ( -5.068 -8.778 13.666) 17.015 10.259 ( -2.085 -3.612 -7.373) 8.471 10.259 ( -2.085 -3.612 7.373) 8.471 10.677 ( -1.375 -2.381 -4.087) 4.925 10.677 ( -1.375 -2.381 4.087) 4.925 10.883 ( 0.610 1.056 -9.294) 9.374 10.883 ( 0.610 1.056 9.294) 9.374 11.104 ( -3.889 -6.736 -3.930) 8.714 11.104 ( -3.889 -6.736 3.930) 8.714 ======================= Grid point 764 (96/99) ======================= q-point: ( 0.29 0.24 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.054 ( 8.313 11.994 -0.553) 14.604 5.054 ( 8.313 11.994 0.553) 14.604 5.350 ( -0.507 7.345 -2.569) 7.798 5.350 ( -0.507 7.345 2.569) 7.798 5.719 ( 6.978 11.939 -5.283) 14.803 5.719 ( 6.978 11.939 5.283) 14.803 7.992 ( 0.011 5.742 -12.354) 13.624 7.992 ( 0.011 5.742 12.354) 13.624 8.205 ( 3.381 2.904 -3.760) 5.831 8.205 ( 3.381 2.904 3.760) 5.831 8.922 ( -7.199 -6.688 -7.855) 12.580 8.922 ( -7.199 -6.688 7.855) 12.580 9.450 ( 3.292 -3.804 -1.548) 5.264 9.450 ( 3.292 -3.804 1.548) 5.264 9.641 ( 2.569 8.358 -0.829) 8.783 9.641 ( 2.569 8.358 0.828) 8.783 10.176 ( -1.607 -5.898 -9.807) 11.556 10.176 ( -1.607 -5.898 9.807) 11.556 10.649 ( -0.624 0.326 -4.576) 4.630 10.649 ( -0.624 0.326 4.576) 4.630 10.882 ( -1.185 -1.141 -7.105) 7.293 10.882 ( -1.185 -1.141 7.105) 7.293 10.994 ( -0.710 -5.715 -4.316) 7.197 10.994 ( -0.710 -5.715 4.316) 7.197 ======================= Grid point 766 (97/99) ======================= q-point: ( 0.35 0.24 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.228 ( 1.405 5.318 -1.434) 5.684 5.228 ( 1.405 5.318 1.434) 5.684 5.395 ( -0.056 3.267 -1.721) 3.693 5.395 ( -0.056 3.267 1.721) 3.693 5.894 ( -1.452 11.486 -3.732) 12.164 5.894 ( -1.452 11.486 3.732) 12.164 8.000 ( -2.043 3.041 -5.491) 6.601 8.000 ( -2.043 3.041 5.491) 6.601 8.370 ( 6.012 8.260 -6.667) 12.199 8.370 ( 6.012 8.260 6.668) 12.199 8.679 ( -8.674 -8.162 -7.731) 14.200 8.679 ( -8.674 -8.162 7.731) 14.200 9.504 ( 5.276 -4.466 -0.791) 6.958 9.504 ( 5.276 -4.466 0.791) 6.958 9.733 ( -0.747 5.965 -2.661) 6.574 9.733 ( -0.747 5.965 2.661) 6.574 10.102 ( 0.408 -5.236 -11.749) 12.870 10.102 ( 0.409 -5.236 11.749) 12.870 10.654 ( -0.520 2.019 -4.615) 5.064 10.654 ( -0.520 2.019 4.615) 5.064 10.832 ( -0.927 -2.599 -3.920) 4.794 10.832 ( -0.927 -2.599 3.920) 4.794 10.962 ( 2.038 -4.345 -4.507) 6.584 10.962 ( 2.038 -4.345 4.507) 6.584 ======================= Grid point 798 (98/99) ======================= q-point: ( 0.29 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.243 ( 3.712 6.429 -3.479) 8.199 5.243 ( 3.712 6.429 3.479) 8.199 5.401 ( 0.177 0.307 -2.756) 2.779 5.401 ( 0.177 0.307 2.756) 2.779 5.980 ( 6.138 10.632 -2.685) 12.567 5.980 ( 6.138 10.632 2.685) 12.567 8.038 ( 0.735 1.273 -6.528) 6.692 8.038 ( 0.735 1.273 6.528) 6.692 8.336 ( 3.919 6.788 -5.486) 9.568 8.336 ( 3.919 6.788 5.486) 9.567 8.747 ( -5.073 -8.786 -8.168) 13.025 8.747 ( -5.073 -8.786 8.168) 13.025 9.409 ( -0.507 -0.878 -1.314) 1.659 9.409 ( -0.507 -0.878 1.314) 1.659 9.781 ( 2.864 4.961 -0.533) 5.753 9.781 ( 2.864 4.961 0.533) 5.753 10.069 ( -2.305 -3.992 -12.149) 12.994 10.069 ( -2.305 -3.992 12.149) 12.994 10.669 ( 0.870 1.507 -4.622) 4.939 10.669 ( 0.870 1.507 4.622) 4.939 10.835 ( -1.867 -3.234 -5.913) 6.994 10.835 ( -1.867 -3.234 5.914) 6.994 10.912 ( -1.266 -2.193 -6.409) 6.892 10.912 ( -1.266 -2.193 6.410) 6.892 ======================= Grid point 800 (99/99) ======================= q-point: ( 0.35 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.309 ( -1.465 2.537 -0.760) 3.026 5.309 ( -1.465 2.537 0.760) 3.026 5.402 ( 0.559 -0.969 -5.053) 5.175 5.402 ( 0.559 -0.969 5.053) 5.175 6.093 ( -3.410 5.906 -1.354) 6.953 6.093 ( -3.410 5.906 1.354) 6.953 8.058 ( -1.422 2.463 -2.197) 3.594 8.058 ( -1.422 2.463 2.197) 3.594 8.414 ( 1.952 -3.381 -10.873) 11.553 8.414 ( 1.952 -3.382 10.873) 11.553 8.640 ( -1.871 3.241 -2.979) 4.783 8.640 ( -1.871 3.241 2.979) 4.783 9.401 ( 2.230 -3.863 -1.398) 4.675 9.401 ( 2.230 -3.863 1.399) 4.675 9.832 ( -1.637 2.836 -0.068) 3.276 9.832 ( -1.637 2.836 0.068) 3.276 10.028 ( 1.075 -1.863 -13.102) 13.278 10.028 ( 1.075 -1.863 13.103) 13.278 10.693 ( -0.805 1.395 -3.507) 3.859 10.693 ( -0.805 1.395 3.507) 3.859 10.790 ( 0.725 -1.255 -3.680) 3.955 10.790 ( 0.725 -1.255 3.680) 3.956 10.892 ( 1.241 -2.150 -6.002) 6.496 10.892 ( 1.241 -2.150 6.002) 6.496 =================== 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 3/27744 10.0 4100.669 4100.669 2461.997 -0.000 0.000 -0.000 3/27744 20.0 2234.504 2234.504 1243.718 -0.000 0.000 -0.000 3/27744 30.0 1493.286 1493.286 710.677 -0.000 -0.000 -0.000 3/27744 40.0 1010.935 1010.935 390.941 -0.000 -0.000 -0.000 3/27744 50.0 597.885 597.885 186.140 -0.000 -0.000 -0.000 3/27744 60.0 367.505 367.505 91.134 -0.000 0.000 -0.000 3/27744 70.0 245.554 245.554 50.208 -0.000 0.000 -0.000 3/27744 80.0 176.759 176.759 31.294 -0.000 0.000 -0.000 3/27744 90.0 134.932 134.932 21.614 -0.000 0.000 -0.000 3/27744 100.0 107.765 107.765 16.164 -0.000 0.000 -0.000 3/27744 110.0 89.124 89.124 12.840 -0.000 0.000 -0.000 3/27744 120.0 75.739 75.739 10.671 -0.000 0.000 -0.000 3/27744 130.0 65.761 65.761 9.175 -0.000 0.000 -0.000 3/27744 140.0 58.086 58.086 8.094 -0.000 0.000 -0.000 3/27744 150.0 52.025 52.025 7.280 -0.000 0.000 -0.000 3/27744 160.0 47.131 47.131 6.646 -0.000 0.000 -0.000 3/27744 170.0 43.102 43.102 6.138 -0.000 0.000 -0.000 3/27744 180.0 39.732 39.732 5.720 -0.000 0.000 -0.000 3/27744 190.0 36.871 36.871 5.369 -0.000 0.000 -0.000 3/27744 200.0 34.413 34.413 5.069 -0.000 0.000 -0.000 3/27744 210.0 32.279 32.279 4.809 -0.000 0.000 -0.000 3/27744 220.0 30.407 30.407 4.580 -0.000 0.000 -0.000 3/27744 230.0 28.751 28.751 4.377 -0.000 0.000 -0.000 3/27744 240.0 27.277 27.277 4.194 -0.000 0.000 -0.000 3/27744 250.0 25.954 25.954 4.029 -0.000 0.000 -0.000 3/27744 260.0 24.760 24.760 3.878 -0.000 0.000 -0.000 3/27744 270.0 23.678 23.678 3.740 -0.000 0.000 -0.000 3/27744 280.0 22.690 22.690 3.612 -0.000 0.000 -0.000 3/27744 290.0 21.786 21.786 3.495 -0.000 0.000 -0.000 3/27744 300.0 20.955 20.955 3.385 -0.000 0.000 -0.000 3/27744 310.0 20.189 20.189 3.283 -0.000 0.000 -0.000 3/27744 320.0 19.478 19.478 3.187 -0.000 0.000 -0.000 3/27744 330.0 18.819 18.819 3.097 -0.000 0.000 -0.000 3/27744 340.0 18.205 18.205 3.013 -0.000 0.000 -0.000 3/27744 350.0 17.631 17.631 2.933 -0.000 0.000 -0.000 3/27744 360.0 17.094 17.094 2.858 -0.000 0.000 -0.000 3/27744 370.0 16.590 16.590 2.786 -0.000 0.000 -0.000 3/27744 380.0 16.116 16.116 2.719 -0.000 0.000 -0.000 3/27744 390.0 15.669 15.669 2.654 -0.000 0.000 -0.000 3/27744 400.0 15.247 15.247 2.593 -0.000 0.000 -0.000 3/27744 410.0 14.848 14.848 2.535 -0.000 0.000 -0.000 3/27744 420.0 14.471 14.471 2.479 -0.000 0.000 -0.000 3/27744 430.0 14.112 14.112 2.426 -0.000 0.000 -0.000 3/27744 440.0 13.772 13.772 2.375 -0.000 0.000 -0.000 3/27744 450.0 13.448 13.448 2.326 -0.000 0.000 -0.000 3/27744 460.0 13.139 13.139 2.279 -0.000 0.000 -0.000 3/27744 470.0 12.845 12.845 2.234 -0.000 0.000 -0.000 3/27744 480.0 12.564 12.564 2.191 -0.000 0.000 -0.000 3/27744 490.0 12.295 12.295 2.150 -0.000 0.000 -0.000 3/27744 500.0 12.038 12.038 2.110 -0.000 0.000 -0.000 3/27744 510.0 11.792 11.792 2.072 -0.000 0.000 -0.000 3/27744 520.0 11.556 11.556 2.035 -0.000 0.000 -0.000 3/27744 530.0 11.329 11.329 1.999 -0.000 0.000 -0.000 3/27744 540.0 11.111 11.111 1.964 -0.000 0.000 -0.000 3/27744 550.0 10.902 10.902 1.931 -0.000 0.000 -0.000 3/27744 560.0 10.700 10.700 1.899 -0.000 0.000 -0.000 3/27744 570.0 10.506 10.506 1.868 -0.000 0.000 -0.000 3/27744 580.0 10.319 10.319 1.838 -0.000 0.000 -0.000 3/27744 590.0 10.139 10.139 1.809 -0.000 0.000 -0.000 3/27744 600.0 9.965 9.965 1.781 -0.000 0.000 -0.000 3/27744 610.0 9.797 9.797 1.753 -0.000 0.000 -0.000 3/27744 620.0 9.635 9.635 1.727 -0.000 0.000 -0.000 3/27744 630.0 9.478 9.478 1.701 -0.000 0.000 -0.000 3/27744 640.0 9.326 9.326 1.676 -0.000 0.000 -0.000 3/27744 650.0 9.179 9.179 1.652 -0.000 0.000 -0.000 3/27744 660.0 9.037 9.037 1.628 -0.000 0.000 -0.000 3/27744 670.0 8.899 8.899 1.606 -0.000 0.000 -0.000 3/27744 680.0 8.765 8.765 1.583 -0.000 0.000 -0.000 3/27744 690.0 8.635 8.635 1.562 -0.000 0.000 -0.000 3/27744 700.0 8.510 8.510 1.541 -0.000 0.000 -0.000 3/27744 710.0 8.387 8.387 1.520 -0.000 0.000 -0.000 3/27744 720.0 8.269 8.269 1.500 -0.000 0.000 -0.000 3/27744 730.0 8.153 8.153 1.481 -0.000 0.000 -0.000 3/27744 740.0 8.041 8.041 1.462 -0.000 0.000 -0.000 3/27744 750.0 7.932 7.932 1.444 -0.000 0.000 -0.000 3/27744 760.0 7.826 7.826 1.426 -0.000 0.000 -0.000 3/27744 770.0 7.723 7.723 1.408 -0.000 0.000 -0.000 3/27744 780.0 7.623 7.623 1.391 -0.000 0.000 -0.000 3/27744 790.0 7.525 7.525 1.374 -0.000 0.000 -0.000 3/27744 800.0 7.429 7.429 1.358 -0.000 0.000 -0.000 3/27744 810.0 7.336 7.336 1.342 -0.000 0.000 -0.000 3/27744 820.0 7.246 7.246 1.327 -0.000 0.000 -0.000 3/27744 830.0 7.157 7.157 1.311 -0.000 0.000 -0.000 3/27744 840.0 7.071 7.071 1.297 -0.000 0.000 -0.000 3/27744 850.0 6.987 6.987 1.282 -0.000 0.000 -0.000 3/27744 860.0 6.905 6.905 1.268 -0.000 0.000 -0.000 3/27744 870.0 6.824 6.824 1.254 -0.000 0.000 -0.000 3/27744 880.0 6.746 6.746 1.241 -0.000 0.000 -0.000 3/27744 890.0 6.669 6.669 1.227 -0.000 0.000 -0.000 3/27744 900.0 6.595 6.595 1.214 -0.000 0.000 -0.000 3/27744 910.0 6.521 6.521 1.202 -0.000 0.000 -0.000 3/27744 920.0 6.450 6.450 1.189 -0.000 0.000 -0.000 3/27744 930.0 6.380 6.380 1.177 -0.000 0.000 -0.000 3/27744 940.0 6.311 6.311 1.165 -0.000 0.000 -0.000 3/27744 950.0 6.244 6.244 1.153 -0.000 0.000 -0.000 3/27744 960.0 6.179 6.179 1.142 -0.000 0.000 -0.000 3/27744 970.0 6.115 6.115 1.130 -0.000 0.000 -0.000 3/27744 980.0 6.052 6.052 1.119 -0.000 0.000 -0.000 3/27744 990.0 5.990 5.990 1.109 -0.000 0.000 -0.000 3/27744 1000.0 5.930 5.930 1.098 -0.000 0.000 -0.000 3/27744 Thermal conductivity related properties were written into "kappa-m17174.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:38:02]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|