----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:50:03]------------------------- 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 2.968486800173735 0.000000000000000 0.000000000000000 b -1.484243400086867 2.570784979749235 0.000000000000000 c 0.000000000000000 0.000000000000000 11.415042410000000 Atomic positions (fractional): *1 O 0.66666666666667 0.33333333333333 0.58868462700030 15.999 2 O 0.33333333333333 0.66666666666667 0.08868462700030 15.999 3 O 0.66666666666667 0.33333333333333 0.91131537299970 15.999 4 O 0.33333333333333 0.66666666666667 0.41131537299970 15.999 *5 Cu 0.33333333333333 0.66666666666667 0.25000000000000 63.546 6 Cu 0.66666666666667 0.33333333333333 0.75000000000000 63.546 *7 Ga 0.00000000000000 0.00000000000000 0.00000000000000 69.723 8 Ga 0.00000000000000 0.00000000000000 0.50000000000000 69.723 -------------------------------- unit cell --------------------------------- Lattice vectors: a 2.968486800173735 0.000000000000000 0.000000000000000 b -1.484243400086867 2.570784979749235 0.000000000000000 c 0.000000000000000 0.000000000000000 11.415042410000000 Atomic positions (fractional): *1 O 0.66666666666667 0.33333333333333 0.58868462700030 15.999 > 1 2 O 0.33333333333333 0.66666666666667 0.08868462700030 15.999 > 2 3 O 0.66666666666667 0.33333333333333 0.91131537299970 15.999 > 3 4 O 0.33333333333333 0.66666666666667 0.41131537299970 15.999 > 4 *5 Cu 0.33333333333333 0.66666666666667 0.25000000000000 63.546 > 5 6 Cu 0.66666666666667 0.33333333333333 0.75000000000000 63.546 > 6 *7 Ga 0.00000000000000 0.00000000000000 0.00000000000000 69.723 > 7 8 Ga 0.00000000000000 0.00000000000000 0.50000000000000 69.723 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.873947200694939 0.000000000000000 0.000000000000000 b -5.936973600347468 10.283139918996939 0.000000000000000 c 0.000000000000000 0.000000000000000 11.415042410000000 Atomic positions (fractional): *1 O 0.16666666666667 0.08333333333333 0.58868462700030 15.999 > 1 2 O 0.41666666666667 0.08333333333333 0.58868462700030 15.999 > 1 3 O 0.66666666666667 0.08333333333333 0.58868462700030 15.999 > 1 4 O 0.91666666666667 0.08333333333333 0.58868462700030 15.999 > 1 5 O 0.16666666666667 0.33333333333333 0.58868462700030 15.999 > 1 6 O 0.41666666666667 0.33333333333333 0.58868462700030 15.999 > 1 7 O 0.66666666666667 0.33333333333333 0.58868462700030 15.999 > 1 8 O 0.91666666666667 0.33333333333333 0.58868462700030 15.999 > 1 9 O 0.16666666666667 0.58333333333333 0.58868462700030 15.999 > 1 10 O 0.41666666666667 0.58333333333333 0.58868462700030 15.999 > 1 11 O 0.66666666666667 0.58333333333333 0.58868462700030 15.999 > 1 12 O 0.91666666666667 0.58333333333333 0.58868462700030 15.999 > 1 13 O 0.16666666666667 0.83333333333333 0.58868462700030 15.999 > 1 14 O 0.41666666666667 0.83333333333333 0.58868462700030 15.999 > 1 15 O 0.66666666666667 0.83333333333333 0.58868462700030 15.999 > 1 16 O 0.91666666666667 0.83333333333333 0.58868462700030 15.999 > 1 17 O 0.08333333333333 0.16666666666667 0.08868462700030 15.999 > 2 18 O 0.33333333333333 0.16666666666667 0.08868462700030 15.999 > 2 19 O 0.58333333333333 0.16666666666667 0.08868462700030 15.999 > 2 20 O 0.83333333333333 0.16666666666667 0.08868462700030 15.999 > 2 21 O 0.08333333333333 0.41666666666667 0.08868462700030 15.999 > 2 22 O 0.33333333333333 0.41666666666667 0.08868462700030 15.999 > 2 23 O 0.58333333333333 0.41666666666667 0.08868462700030 15.999 > 2 24 O 0.83333333333333 0.41666666666667 0.08868462700030 15.999 > 2 25 O 0.08333333333333 0.66666666666667 0.08868462700030 15.999 > 2 26 O 0.33333333333333 0.66666666666667 0.08868462700030 15.999 > 2 27 O 0.58333333333333 0.66666666666667 0.08868462700030 15.999 > 2 28 O 0.83333333333333 0.66666666666667 0.08868462700030 15.999 > 2 29 O 0.08333333333333 0.91666666666667 0.08868462700030 15.999 > 2 30 O 0.33333333333333 0.91666666666667 0.08868462700030 15.999 > 2 31 O 0.58333333333333 0.91666666666667 0.08868462700030 15.999 > 2 32 O 0.83333333333333 0.91666666666667 0.08868462700030 15.999 > 2 33 O 0.16666666666667 0.08333333333333 0.91131537299970 15.999 > 3 34 O 0.41666666666667 0.08333333333333 0.91131537299970 15.999 > 3 35 O 0.66666666666667 0.08333333333333 0.91131537299970 15.999 > 3 36 O 0.91666666666667 0.08333333333333 0.91131537299970 15.999 > 3 37 O 0.16666666666667 0.33333333333333 0.91131537299970 15.999 > 3 38 O 0.41666666666667 0.33333333333333 0.91131537299970 15.999 > 3 39 O 0.66666666666667 0.33333333333333 0.91131537299970 15.999 > 3 40 O 0.91666666666667 0.33333333333333 0.91131537299970 15.999 > 3 41 O 0.16666666666667 0.58333333333333 0.91131537299970 15.999 > 3 42 O 0.41666666666667 0.58333333333333 0.91131537299970 15.999 > 3 43 O 0.66666666666667 0.58333333333333 0.91131537299970 15.999 > 3 44 O 0.91666666666667 0.58333333333333 0.91131537299970 15.999 > 3 45 O 0.16666666666667 0.83333333333333 0.91131537299970 15.999 > 3 46 O 0.41666666666667 0.83333333333333 0.91131537299970 15.999 > 3 47 O 0.66666666666667 0.83333333333333 0.91131537299970 15.999 > 3 48 O 0.91666666666667 0.83333333333333 0.91131537299970 15.999 > 3 49 O 0.08333333333333 0.16666666666667 0.41131537299970 15.999 > 4 50 O 0.33333333333333 0.16666666666667 0.41131537299970 15.999 > 4 51 O 0.58333333333333 0.16666666666667 0.41131537299970 15.999 > 4 52 O 0.83333333333333 0.16666666666667 0.41131537299970 15.999 > 4 53 O 0.08333333333333 0.41666666666667 0.41131537299970 15.999 > 4 54 O 0.33333333333333 0.41666666666667 0.41131537299970 15.999 > 4 55 O 0.58333333333333 0.41666666666667 0.41131537299970 15.999 > 4 56 O 0.83333333333333 0.41666666666667 0.41131537299970 15.999 > 4 57 O 0.08333333333333 0.66666666666667 0.41131537299970 15.999 > 4 58 O 0.33333333333333 0.66666666666667 0.41131537299970 15.999 > 4 59 O 0.58333333333333 0.66666666666667 0.41131537299970 15.999 > 4 60 O 0.83333333333333 0.66666666666667 0.41131537299970 15.999 > 4 61 O 0.08333333333333 0.91666666666667 0.41131537299970 15.999 > 4 62 O 0.33333333333333 0.91666666666667 0.41131537299970 15.999 > 4 63 O 0.58333333333333 0.91666666666667 0.41131537299970 15.999 > 4 64 O 0.83333333333333 0.91666666666667 0.41131537299970 15.999 > 4 *65 Cu 0.08333333333333 0.16666666666667 0.25000000000000 63.546 > 5 66 Cu 0.33333333333333 0.16666666666667 0.25000000000000 63.546 > 5 67 Cu 0.58333333333333 0.16666666666667 0.25000000000000 63.546 > 5 68 Cu 0.83333333333333 0.16666666666667 0.25000000000000 63.546 > 5 69 Cu 0.08333333333333 0.41666666666667 0.25000000000000 63.546 > 5 70 Cu 0.33333333333333 0.41666666666667 0.25000000000000 63.546 > 5 71 Cu 0.58333333333333 0.41666666666667 0.25000000000000 63.546 > 5 72 Cu 0.83333333333333 0.41666666666667 0.25000000000000 63.546 > 5 73 Cu 0.08333333333333 0.66666666666667 0.25000000000000 63.546 > 5 74 Cu 0.33333333333333 0.66666666666667 0.25000000000000 63.546 > 5 75 Cu 0.58333333333333 0.66666666666667 0.25000000000000 63.546 > 5 76 Cu 0.83333333333333 0.66666666666667 0.25000000000000 63.546 > 5 77 Cu 0.08333333333333 0.91666666666667 0.25000000000000 63.546 > 5 78 Cu 0.33333333333333 0.91666666666667 0.25000000000000 63.546 > 5 79 Cu 0.58333333333333 0.91666666666667 0.25000000000000 63.546 > 5 80 Cu 0.83333333333333 0.91666666666667 0.25000000000000 63.546 > 5 81 Cu 0.16666666666667 0.08333333333333 0.75000000000000 63.546 > 6 82 Cu 0.41666666666667 0.08333333333333 0.75000000000000 63.546 > 6 83 Cu 0.66666666666667 0.08333333333333 0.75000000000000 63.546 > 6 84 Cu 0.91666666666667 0.08333333333333 0.75000000000000 63.546 > 6 85 Cu 0.16666666666667 0.33333333333333 0.75000000000000 63.546 > 6 86 Cu 0.41666666666667 0.33333333333333 0.75000000000000 63.546 > 6 87 Cu 0.66666666666667 0.33333333333333 0.75000000000000 63.546 > 6 88 Cu 0.91666666666667 0.33333333333333 0.75000000000000 63.546 > 6 89 Cu 0.16666666666667 0.58333333333333 0.75000000000000 63.546 > 6 90 Cu 0.41666666666667 0.58333333333333 0.75000000000000 63.546 > 6 91 Cu 0.66666666666667 0.58333333333333 0.75000000000000 63.546 > 6 92 Cu 0.91666666666667 0.58333333333333 0.75000000000000 63.546 > 6 93 Cu 0.16666666666667 0.83333333333333 0.75000000000000 63.546 > 6 94 Cu 0.41666666666667 0.83333333333333 0.75000000000000 63.546 > 6 95 Cu 0.66666666666667 0.83333333333333 0.75000000000000 63.546 > 6 96 Cu 0.91666666666667 0.83333333333333 0.75000000000000 63.546 > 6 *97 Ga 0.00000000000000 0.00000000000000 0.00000000000000 69.723 > 7 98 Ga 0.25000000000000 0.00000000000000 0.00000000000000 69.723 > 7 99 Ga 0.50000000000000 0.00000000000000 0.00000000000000 69.723 > 7 100 Ga 0.75000000000000 0.00000000000000 0.00000000000000 69.723 > 7 101 Ga 0.00000000000000 0.25000000000000 0.00000000000000 69.723 > 7 102 Ga 0.25000000000000 0.25000000000000 0.00000000000000 69.723 > 7 103 Ga 0.50000000000000 0.25000000000000 0.00000000000000 69.723 > 7 104 Ga 0.75000000000000 0.25000000000000 0.00000000000000 69.723 > 7 105 Ga 0.00000000000000 0.50000000000000 0.00000000000000 69.723 > 7 106 Ga 0.25000000000000 0.50000000000000 0.00000000000000 69.723 > 7 107 Ga 0.50000000000000 0.50000000000000 0.00000000000000 69.723 > 7 108 Ga 0.75000000000000 0.50000000000000 0.00000000000000 69.723 > 7 109 Ga 0.00000000000000 0.75000000000000 0.00000000000000 69.723 > 7 110 Ga 0.25000000000000 0.75000000000000 0.00000000000000 69.723 > 7 111 Ga 0.50000000000000 0.75000000000000 0.00000000000000 69.723 > 7 112 Ga 0.75000000000000 0.75000000000000 0.00000000000000 69.723 > 7 113 Ga 0.00000000000000 0.00000000000000 0.50000000000000 69.723 > 8 114 Ga 0.25000000000000 0.00000000000000 0.50000000000000 69.723 > 8 115 Ga 0.50000000000000 0.00000000000000 0.50000000000000 69.723 > 8 116 Ga 0.75000000000000 0.00000000000000 0.50000000000000 69.723 > 8 117 Ga 0.00000000000000 0.25000000000000 0.50000000000000 69.723 > 8 118 Ga 0.25000000000000 0.25000000000000 0.50000000000000 69.723 > 8 119 Ga 0.50000000000000 0.25000000000000 0.50000000000000 69.723 > 8 120 Ga 0.75000000000000 0.25000000000000 0.50000000000000 69.723 > 8 121 Ga 0.00000000000000 0.50000000000000 0.50000000000000 69.723 > 8 122 Ga 0.25000000000000 0.50000000000000 0.50000000000000 69.723 > 8 123 Ga 0.50000000000000 0.50000000000000 0.50000000000000 69.723 > 8 124 Ga 0.75000000000000 0.50000000000000 0.50000000000000 69.723 > 8 125 Ga 0.00000000000000 0.75000000000000 0.50000000000000 69.723 > 8 126 Ga 0.25000000000000 0.75000000000000 0.50000000000000 69.723 > 8 127 Ga 0.50000000000000 0.75000000000000 0.50000000000000 69.723 > 8 128 Ga 0.75000000000000 0.75000000000000 0.50000000000000 69.723 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.4952219 -0.0000000 0.0000000 0.0000000 6.4952219 0.0000000 0.0000000 0.0000000 5.0334925 -------------------------- Born effective charges -------------------------- 1 O -2.0560971 0.0000000 0.0000000 -0.0000000 -2.0560971 0.0000000 0.0000000 0.0000000 -2.1613907 2 O -2.0560971 0.0000000 0.0000000 -0.0000000 -2.0560971 0.0000000 0.0000000 0.0000000 -2.1613907 3 O -2.0560971 0.0000000 0.0000000 -0.0000000 -2.0560971 0.0000000 0.0000000 0.0000000 -2.1613907 4 O -2.0560971 0.0000000 0.0000000 -0.0000000 -2.0560971 0.0000000 0.0000000 0.0000000 -2.1613907 5 Cu 0.7153422 -0.0000000 0.0000000 0.0000000 0.7153422 0.0000000 0.0000000 0.0000000 1.5322298 6 Cu 0.7153422 -0.0000000 0.0000000 0.0000000 0.7153422 0.0000000 0.0000000 0.0000000 1.5322298 7 Ga 3.3968520 -0.0000000 0.0000000 0.0000000 3.3968520 0.0000000 0.0000000 0.0000000 2.7905517 8 Ga 3.3968520 -0.0000000 0.0000000 0.0000000 3.3968520 0.0000000 0.0000000 0.0000000 2.7905517 ---------------------------------------------------------------------------- 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: 198 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): 0.025 Solver_block: 80 / 80 - Time: 0.172 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.198 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) 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: 198 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 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 23:50:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:50:08]------------------------- 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 2.968486800173735 0.000000000000000 0.000000000000000 b -1.484243400086867 2.570784979749235 0.000000000000000 c 0.000000000000000 0.000000000000000 11.415042410000000 Atomic positions (fractional): 1 O 0.66666666666667 0.33333333333333 0.58868462700030 15.999 2 O 0.33333333333333 0.66666666666667 0.08868462700030 15.999 3 O 0.66666666666667 0.33333333333333 0.91131537299970 15.999 4 O 0.33333333333333 0.66666666666667 0.41131537299970 15.999 5 Cu 0.33333333333333 0.66666666666667 0.25000000000000 63.546 6 Cu 0.66666666666667 0.33333333333333 0.75000000000000 63.546 7 Ga 0.00000000000000 0.00000000000000 0.00000000000000 69.723 8 Ga 0.00000000000000 0.00000000000000 0.50000000000000 69.723 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.873947200694939 0.000000000000000 0.000000000000000 b -5.936973600347468 10.283139918996939 0.000000000000000 c 0.000000000000000 0.000000000000000 11.415042410000000 Atomic positions (fractional): 1 O 0.16666666666667 0.08333333333333 0.58868462700030 15.999 > 1 2 O 0.41666666666667 0.08333333333333 0.58868462700030 15.999 > 1 3 O 0.66666666666667 0.08333333333333 0.58868462700030 15.999 > 1 4 O 0.91666666666667 0.08333333333333 0.58868462700030 15.999 > 1 5 O 0.16666666666667 0.33333333333333 0.58868462700030 15.999 > 1 6 O 0.41666666666667 0.33333333333333 0.58868462700030 15.999 > 1 7 O 0.66666666666667 0.33333333333333 0.58868462700030 15.999 > 1 8 O 0.91666666666667 0.33333333333333 0.58868462700030 15.999 > 1 9 O 0.16666666666667 0.58333333333333 0.58868462700030 15.999 > 1 10 O 0.41666666666667 0.58333333333333 0.58868462700030 15.999 > 1 11 O 0.66666666666667 0.58333333333333 0.58868462700030 15.999 > 1 12 O 0.91666666666667 0.58333333333333 0.58868462700030 15.999 > 1 13 O 0.16666666666667 0.83333333333333 0.58868462700030 15.999 > 1 14 O 0.41666666666667 0.83333333333333 0.58868462700030 15.999 > 1 15 O 0.66666666666667 0.83333333333333 0.58868462700030 15.999 > 1 16 O 0.91666666666667 0.83333333333333 0.58868462700030 15.999 > 1 17 O 0.08333333333333 0.16666666666667 0.08868462700030 15.999 > 17 18 O 0.33333333333333 0.16666666666667 0.08868462700030 15.999 > 17 19 O 0.58333333333333 0.16666666666667 0.08868462700030 15.999 > 17 20 O 0.83333333333333 0.16666666666667 0.08868462700030 15.999 > 17 21 O 0.08333333333333 0.41666666666667 0.08868462700030 15.999 > 17 22 O 0.33333333333333 0.41666666666667 0.08868462700030 15.999 > 17 23 O 0.58333333333333 0.41666666666667 0.08868462700030 15.999 > 17 24 O 0.83333333333333 0.41666666666667 0.08868462700030 15.999 > 17 25 O 0.08333333333333 0.66666666666667 0.08868462700030 15.999 > 17 26 O 0.33333333333333 0.66666666666667 0.08868462700030 15.999 > 17 27 O 0.58333333333333 0.66666666666667 0.08868462700030 15.999 > 17 28 O 0.83333333333333 0.66666666666667 0.08868462700030 15.999 > 17 29 O 0.08333333333333 0.91666666666667 0.08868462700030 15.999 > 17 30 O 0.33333333333333 0.91666666666667 0.08868462700030 15.999 > 17 31 O 0.58333333333333 0.91666666666667 0.08868462700030 15.999 > 17 32 O 0.83333333333333 0.91666666666667 0.08868462700030 15.999 > 17 33 O 0.16666666666667 0.08333333333333 0.91131537299970 15.999 > 33 34 O 0.41666666666667 0.08333333333333 0.91131537299970 15.999 > 33 35 O 0.66666666666667 0.08333333333333 0.91131537299970 15.999 > 33 36 O 0.91666666666667 0.08333333333333 0.91131537299970 15.999 > 33 37 O 0.16666666666667 0.33333333333333 0.91131537299970 15.999 > 33 38 O 0.41666666666667 0.33333333333333 0.91131537299970 15.999 > 33 39 O 0.66666666666667 0.33333333333333 0.91131537299970 15.999 > 33 40 O 0.91666666666667 0.33333333333333 0.91131537299970 15.999 > 33 41 O 0.16666666666667 0.58333333333333 0.91131537299970 15.999 > 33 42 O 0.41666666666667 0.58333333333333 0.91131537299970 15.999 > 33 43 O 0.66666666666667 0.58333333333333 0.91131537299970 15.999 > 33 44 O 0.91666666666667 0.58333333333333 0.91131537299970 15.999 > 33 45 O 0.16666666666667 0.83333333333333 0.91131537299970 15.999 > 33 46 O 0.41666666666667 0.83333333333333 0.91131537299970 15.999 > 33 47 O 0.66666666666667 0.83333333333333 0.91131537299970 15.999 > 33 48 O 0.91666666666667 0.83333333333333 0.91131537299970 15.999 > 33 49 O 0.08333333333333 0.16666666666667 0.41131537299970 15.999 > 49 50 O 0.33333333333333 0.16666666666667 0.41131537299970 15.999 > 49 51 O 0.58333333333333 0.16666666666667 0.41131537299970 15.999 > 49 52 O 0.83333333333333 0.16666666666667 0.41131537299970 15.999 > 49 53 O 0.08333333333333 0.41666666666667 0.41131537299970 15.999 > 49 54 O 0.33333333333333 0.41666666666667 0.41131537299970 15.999 > 49 55 O 0.58333333333333 0.41666666666667 0.41131537299970 15.999 > 49 56 O 0.83333333333333 0.41666666666667 0.41131537299970 15.999 > 49 57 O 0.08333333333333 0.66666666666667 0.41131537299970 15.999 > 49 58 O 0.33333333333333 0.66666666666667 0.41131537299970 15.999 > 49 59 O 0.58333333333333 0.66666666666667 0.41131537299970 15.999 > 49 60 O 0.83333333333333 0.66666666666667 0.41131537299970 15.999 > 49 61 O 0.08333333333333 0.91666666666667 0.41131537299970 15.999 > 49 62 O 0.33333333333333 0.91666666666667 0.41131537299970 15.999 > 49 63 O 0.58333333333333 0.91666666666667 0.41131537299970 15.999 > 49 64 O 0.83333333333333 0.91666666666667 0.41131537299970 15.999 > 49 65 Cu 0.08333333333333 0.16666666666667 0.25000000000000 63.546 > 65 66 Cu 0.33333333333333 0.16666666666667 0.25000000000000 63.546 > 65 67 Cu 0.58333333333333 0.16666666666667 0.25000000000000 63.546 > 65 68 Cu 0.83333333333333 0.16666666666667 0.25000000000000 63.546 > 65 69 Cu 0.08333333333333 0.41666666666667 0.25000000000000 63.546 > 65 70 Cu 0.33333333333333 0.41666666666667 0.25000000000000 63.546 > 65 71 Cu 0.58333333333333 0.41666666666667 0.25000000000000 63.546 > 65 72 Cu 0.83333333333333 0.41666666666667 0.25000000000000 63.546 > 65 73 Cu 0.08333333333333 0.66666666666667 0.25000000000000 63.546 > 65 74 Cu 0.33333333333333 0.66666666666667 0.25000000000000 63.546 > 65 75 Cu 0.58333333333333 0.66666666666667 0.25000000000000 63.546 > 65 76 Cu 0.83333333333333 0.66666666666667 0.25000000000000 63.546 > 65 77 Cu 0.08333333333333 0.91666666666667 0.25000000000000 63.546 > 65 78 Cu 0.33333333333333 0.91666666666667 0.25000000000000 63.546 > 65 79 Cu 0.58333333333333 0.91666666666667 0.25000000000000 63.546 > 65 80 Cu 0.83333333333333 0.91666666666667 0.25000000000000 63.546 > 65 81 Cu 0.16666666666667 0.08333333333333 0.75000000000000 63.546 > 81 82 Cu 0.41666666666667 0.08333333333333 0.75000000000000 63.546 > 81 83 Cu 0.66666666666667 0.08333333333333 0.75000000000000 63.546 > 81 84 Cu 0.91666666666667 0.08333333333333 0.75000000000000 63.546 > 81 85 Cu 0.16666666666667 0.33333333333333 0.75000000000000 63.546 > 81 86 Cu 0.41666666666667 0.33333333333333 0.75000000000000 63.546 > 81 87 Cu 0.66666666666667 0.33333333333333 0.75000000000000 63.546 > 81 88 Cu 0.91666666666667 0.33333333333333 0.75000000000000 63.546 > 81 89 Cu 0.16666666666667 0.58333333333333 0.75000000000000 63.546 > 81 90 Cu 0.41666666666667 0.58333333333333 0.75000000000000 63.546 > 81 91 Cu 0.66666666666667 0.58333333333333 0.75000000000000 63.546 > 81 92 Cu 0.91666666666667 0.58333333333333 0.75000000000000 63.546 > 81 93 Cu 0.16666666666667 0.83333333333333 0.75000000000000 63.546 > 81 94 Cu 0.41666666666667 0.83333333333333 0.75000000000000 63.546 > 81 95 Cu 0.66666666666667 0.83333333333333 0.75000000000000 63.546 > 81 96 Cu 0.91666666666667 0.83333333333333 0.75000000000000 63.546 > 81 97 Ga 0.00000000000000 0.00000000000000 0.00000000000000 69.723 > 97 98 Ga 0.25000000000000 0.00000000000000 0.00000000000000 69.723 > 97 99 Ga 0.50000000000000 0.00000000000000 0.00000000000000 69.723 > 97 100 Ga 0.75000000000000 0.00000000000000 0.00000000000000 69.723 > 97 101 Ga 0.00000000000000 0.25000000000000 0.00000000000000 69.723 > 97 102 Ga 0.25000000000000 0.25000000000000 0.00000000000000 69.723 > 97 103 Ga 0.50000000000000 0.25000000000000 0.00000000000000 69.723 > 97 104 Ga 0.75000000000000 0.25000000000000 0.00000000000000 69.723 > 97 105 Ga 0.00000000000000 0.50000000000000 0.00000000000000 69.723 > 97 106 Ga 0.25000000000000 0.50000000000000 0.00000000000000 69.723 > 97 107 Ga 0.50000000000000 0.50000000000000 0.00000000000000 69.723 > 97 108 Ga 0.75000000000000 0.50000000000000 0.00000000000000 69.723 > 97 109 Ga 0.00000000000000 0.75000000000000 0.00000000000000 69.723 > 97 110 Ga 0.25000000000000 0.75000000000000 0.00000000000000 69.723 > 97 111 Ga 0.50000000000000 0.75000000000000 0.00000000000000 69.723 > 97 112 Ga 0.75000000000000 0.75000000000000 0.00000000000000 69.723 > 97 113 Ga 0.00000000000000 0.00000000000000 0.50000000000000 69.723 > 113 114 Ga 0.25000000000000 0.00000000000000 0.50000000000000 69.723 > 113 115 Ga 0.50000000000000 0.00000000000000 0.50000000000000 69.723 > 113 116 Ga 0.75000000000000 0.00000000000000 0.50000000000000 69.723 > 113 117 Ga 0.00000000000000 0.25000000000000 0.50000000000000 69.723 > 113 118 Ga 0.25000000000000 0.25000000000000 0.50000000000000 69.723 > 113 119 Ga 0.50000000000000 0.25000000000000 0.50000000000000 69.723 > 113 120 Ga 0.75000000000000 0.25000000000000 0.50000000000000 69.723 > 113 121 Ga 0.00000000000000 0.50000000000000 0.50000000000000 69.723 > 113 122 Ga 0.25000000000000 0.50000000000000 0.50000000000000 69.723 > 113 123 Ga 0.50000000000000 0.50000000000000 0.50000000000000 69.723 > 113 124 Ga 0.75000000000000 0.50000000000000 0.50000000000000 69.723 > 113 125 Ga 0.00000000000000 0.75000000000000 0.50000000000000 69.723 > 113 126 Ga 0.25000000000000 0.75000000000000 0.50000000000000 69.723 > 113 127 Ga 0.50000000000000 0.75000000000000 0.50000000000000 69.723 > 113 128 Ga 0.75000000000000 0.75000000000000 0.50000000000000 69.723 > 113 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.4952219 -0.0000000 0.0000000 0.0000000 6.4952219 0.0000000 0.0000000 0.0000000 5.0334925 -------------------------- Born effective charges -------------------------- 1 O -2.0560971 0.0000000 0.0000000 -0.0000000 -2.0560971 0.0000000 0.0000000 0.0000000 -2.1613907 2 O -2.0560971 0.0000000 0.0000000 -0.0000000 -2.0560971 0.0000000 0.0000000 0.0000000 -2.1613907 3 O -2.0560971 0.0000000 0.0000000 -0.0000000 -2.0560971 0.0000000 0.0000000 0.0000000 -2.1613907 4 O -2.0560971 0.0000000 0.0000000 -0.0000000 -2.0560971 0.0000000 0.0000000 0.0000000 -2.1613907 5 Cu 0.7153422 -0.0000000 0.0000000 0.0000000 0.7153422 0.0000000 0.0000000 0.0000000 1.5322298 6 Cu 0.7153422 -0.0000000 0.0000000 0.0000000 0.7153422 0.0000000 0.0000000 0.0000000 1.5322298 7 Ga 3.3968520 -0.0000000 0.0000000 0.0000000 3.3968520 0.0000000 0.0000000 0.0000000 2.7905517 8 Ga 3.3968520 -0.0000000 0.0000000 0.0000000 3.3968520 0.0000000 0.0000000 0.0000000 2.7905517 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] 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: 0.00000002 (xzx) 0.00000002 (xzx) 0.00000002 (xxz) 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 23:50:15]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:50:15]------------------------- 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 2.968486800173735 0.000000000000000 0.000000000000000 b -1.484243400086867 2.570784979749235 0.000000000000000 c 0.000000000000000 0.000000000000000 11.415042410000000 Atomic positions (fractional): 1 O 0.66666666666667 0.33333333333333 0.58868462700030 15.999 2 O 0.33333333333333 0.66666666666667 0.08868462700030 15.999 3 O 0.66666666666667 0.33333333333333 0.91131537299970 15.999 4 O 0.33333333333333 0.66666666666667 0.41131537299970 15.999 5 Cu 0.33333333333333 0.66666666666667 0.25000000000000 63.546 6 Cu 0.66666666666667 0.33333333333333 0.75000000000000 63.546 7 Ga 0.00000000000000 0.00000000000000 0.00000000000000 69.723 8 Ga 0.00000000000000 0.00000000000000 0.50000000000000 69.723 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.873947200694939 0.000000000000000 0.000000000000000 b -5.936973600347468 10.283139918996939 0.000000000000000 c 0.000000000000000 0.000000000000000 11.415042410000000 Atomic positions (fractional): 1 O 0.16666666666667 0.08333333333333 0.58868462700030 15.999 > 1 2 O 0.41666666666667 0.08333333333333 0.58868462700030 15.999 > 1 3 O 0.66666666666667 0.08333333333333 0.58868462700030 15.999 > 1 4 O 0.91666666666667 0.08333333333333 0.58868462700030 15.999 > 1 5 O 0.16666666666667 0.33333333333333 0.58868462700030 15.999 > 1 6 O 0.41666666666667 0.33333333333333 0.58868462700030 15.999 > 1 7 O 0.66666666666667 0.33333333333333 0.58868462700030 15.999 > 1 8 O 0.91666666666667 0.33333333333333 0.58868462700030 15.999 > 1 9 O 0.16666666666667 0.58333333333333 0.58868462700030 15.999 > 1 10 O 0.41666666666667 0.58333333333333 0.58868462700030 15.999 > 1 11 O 0.66666666666667 0.58333333333333 0.58868462700030 15.999 > 1 12 O 0.91666666666667 0.58333333333333 0.58868462700030 15.999 > 1 13 O 0.16666666666667 0.83333333333333 0.58868462700030 15.999 > 1 14 O 0.41666666666667 0.83333333333333 0.58868462700030 15.999 > 1 15 O 0.66666666666667 0.83333333333333 0.58868462700030 15.999 > 1 16 O 0.91666666666667 0.83333333333333 0.58868462700030 15.999 > 1 17 O 0.08333333333333 0.16666666666667 0.08868462700030 15.999 > 17 18 O 0.33333333333333 0.16666666666667 0.08868462700030 15.999 > 17 19 O 0.58333333333333 0.16666666666667 0.08868462700030 15.999 > 17 20 O 0.83333333333333 0.16666666666667 0.08868462700030 15.999 > 17 21 O 0.08333333333333 0.41666666666667 0.08868462700030 15.999 > 17 22 O 0.33333333333333 0.41666666666667 0.08868462700030 15.999 > 17 23 O 0.58333333333333 0.41666666666667 0.08868462700030 15.999 > 17 24 O 0.83333333333333 0.41666666666667 0.08868462700030 15.999 > 17 25 O 0.08333333333333 0.66666666666667 0.08868462700030 15.999 > 17 26 O 0.33333333333333 0.66666666666667 0.08868462700030 15.999 > 17 27 O 0.58333333333333 0.66666666666667 0.08868462700030 15.999 > 17 28 O 0.83333333333333 0.66666666666667 0.08868462700030 15.999 > 17 29 O 0.08333333333333 0.91666666666667 0.08868462700030 15.999 > 17 30 O 0.33333333333333 0.91666666666667 0.08868462700030 15.999 > 17 31 O 0.58333333333333 0.91666666666667 0.08868462700030 15.999 > 17 32 O 0.83333333333333 0.91666666666667 0.08868462700030 15.999 > 17 33 O 0.16666666666667 0.08333333333333 0.91131537299970 15.999 > 33 34 O 0.41666666666667 0.08333333333333 0.91131537299970 15.999 > 33 35 O 0.66666666666667 0.08333333333333 0.91131537299970 15.999 > 33 36 O 0.91666666666667 0.08333333333333 0.91131537299970 15.999 > 33 37 O 0.16666666666667 0.33333333333333 0.91131537299970 15.999 > 33 38 O 0.41666666666667 0.33333333333333 0.91131537299970 15.999 > 33 39 O 0.66666666666667 0.33333333333333 0.91131537299970 15.999 > 33 40 O 0.91666666666667 0.33333333333333 0.91131537299970 15.999 > 33 41 O 0.16666666666667 0.58333333333333 0.91131537299970 15.999 > 33 42 O 0.41666666666667 0.58333333333333 0.91131537299970 15.999 > 33 43 O 0.66666666666667 0.58333333333333 0.91131537299970 15.999 > 33 44 O 0.91666666666667 0.58333333333333 0.91131537299970 15.999 > 33 45 O 0.16666666666667 0.83333333333333 0.91131537299970 15.999 > 33 46 O 0.41666666666667 0.83333333333333 0.91131537299970 15.999 > 33 47 O 0.66666666666667 0.83333333333333 0.91131537299970 15.999 > 33 48 O 0.91666666666667 0.83333333333333 0.91131537299970 15.999 > 33 49 O 0.08333333333333 0.16666666666667 0.41131537299970 15.999 > 49 50 O 0.33333333333333 0.16666666666667 0.41131537299970 15.999 > 49 51 O 0.58333333333333 0.16666666666667 0.41131537299970 15.999 > 49 52 O 0.83333333333333 0.16666666666667 0.41131537299970 15.999 > 49 53 O 0.08333333333333 0.41666666666667 0.41131537299970 15.999 > 49 54 O 0.33333333333333 0.41666666666667 0.41131537299970 15.999 > 49 55 O 0.58333333333333 0.41666666666667 0.41131537299970 15.999 > 49 56 O 0.83333333333333 0.41666666666667 0.41131537299970 15.999 > 49 57 O 0.08333333333333 0.66666666666667 0.41131537299970 15.999 > 49 58 O 0.33333333333333 0.66666666666667 0.41131537299970 15.999 > 49 59 O 0.58333333333333 0.66666666666667 0.41131537299970 15.999 > 49 60 O 0.83333333333333 0.66666666666667 0.41131537299970 15.999 > 49 61 O 0.08333333333333 0.91666666666667 0.41131537299970 15.999 > 49 62 O 0.33333333333333 0.91666666666667 0.41131537299970 15.999 > 49 63 O 0.58333333333333 0.91666666666667 0.41131537299970 15.999 > 49 64 O 0.83333333333333 0.91666666666667 0.41131537299970 15.999 > 49 65 Cu 0.08333333333333 0.16666666666667 0.25000000000000 63.546 > 65 66 Cu 0.33333333333333 0.16666666666667 0.25000000000000 63.546 > 65 67 Cu 0.58333333333333 0.16666666666667 0.25000000000000 63.546 > 65 68 Cu 0.83333333333333 0.16666666666667 0.25000000000000 63.546 > 65 69 Cu 0.08333333333333 0.41666666666667 0.25000000000000 63.546 > 65 70 Cu 0.33333333333333 0.41666666666667 0.25000000000000 63.546 > 65 71 Cu 0.58333333333333 0.41666666666667 0.25000000000000 63.546 > 65 72 Cu 0.83333333333333 0.41666666666667 0.25000000000000 63.546 > 65 73 Cu 0.08333333333333 0.66666666666667 0.25000000000000 63.546 > 65 74 Cu 0.33333333333333 0.66666666666667 0.25000000000000 63.546 > 65 75 Cu 0.58333333333333 0.66666666666667 0.25000000000000 63.546 > 65 76 Cu 0.83333333333333 0.66666666666667 0.25000000000000 63.546 > 65 77 Cu 0.08333333333333 0.91666666666667 0.25000000000000 63.546 > 65 78 Cu 0.33333333333333 0.91666666666667 0.25000000000000 63.546 > 65 79 Cu 0.58333333333333 0.91666666666667 0.25000000000000 63.546 > 65 80 Cu 0.83333333333333 0.91666666666667 0.25000000000000 63.546 > 65 81 Cu 0.16666666666667 0.08333333333333 0.75000000000000 63.546 > 81 82 Cu 0.41666666666667 0.08333333333333 0.75000000000000 63.546 > 81 83 Cu 0.66666666666667 0.08333333333333 0.75000000000000 63.546 > 81 84 Cu 0.91666666666667 0.08333333333333 0.75000000000000 63.546 > 81 85 Cu 0.16666666666667 0.33333333333333 0.75000000000000 63.546 > 81 86 Cu 0.41666666666667 0.33333333333333 0.75000000000000 63.546 > 81 87 Cu 0.66666666666667 0.33333333333333 0.75000000000000 63.546 > 81 88 Cu 0.91666666666667 0.33333333333333 0.75000000000000 63.546 > 81 89 Cu 0.16666666666667 0.58333333333333 0.75000000000000 63.546 > 81 90 Cu 0.41666666666667 0.58333333333333 0.75000000000000 63.546 > 81 91 Cu 0.66666666666667 0.58333333333333 0.75000000000000 63.546 > 81 92 Cu 0.91666666666667 0.58333333333333 0.75000000000000 63.546 > 81 93 Cu 0.16666666666667 0.83333333333333 0.75000000000000 63.546 > 81 94 Cu 0.41666666666667 0.83333333333333 0.75000000000000 63.546 > 81 95 Cu 0.66666666666667 0.83333333333333 0.75000000000000 63.546 > 81 96 Cu 0.91666666666667 0.83333333333333 0.75000000000000 63.546 > 81 97 Ga 0.00000000000000 0.00000000000000 0.00000000000000 69.723 > 97 98 Ga 0.25000000000000 0.00000000000000 0.00000000000000 69.723 > 97 99 Ga 0.50000000000000 0.00000000000000 0.00000000000000 69.723 > 97 100 Ga 0.75000000000000 0.00000000000000 0.00000000000000 69.723 > 97 101 Ga 0.00000000000000 0.25000000000000 0.00000000000000 69.723 > 97 102 Ga 0.25000000000000 0.25000000000000 0.00000000000000 69.723 > 97 103 Ga 0.50000000000000 0.25000000000000 0.00000000000000 69.723 > 97 104 Ga 0.75000000000000 0.25000000000000 0.00000000000000 69.723 > 97 105 Ga 0.00000000000000 0.50000000000000 0.00000000000000 69.723 > 97 106 Ga 0.25000000000000 0.50000000000000 0.00000000000000 69.723 > 97 107 Ga 0.50000000000000 0.50000000000000 0.00000000000000 69.723 > 97 108 Ga 0.75000000000000 0.50000000000000 0.00000000000000 69.723 > 97 109 Ga 0.00000000000000 0.75000000000000 0.00000000000000 69.723 > 97 110 Ga 0.25000000000000 0.75000000000000 0.00000000000000 69.723 > 97 111 Ga 0.50000000000000 0.75000000000000 0.00000000000000 69.723 > 97 112 Ga 0.75000000000000 0.75000000000000 0.00000000000000 69.723 > 97 113 Ga 0.00000000000000 0.00000000000000 0.50000000000000 69.723 > 113 114 Ga 0.25000000000000 0.00000000000000 0.50000000000000 69.723 > 113 115 Ga 0.50000000000000 0.00000000000000 0.50000000000000 69.723 > 113 116 Ga 0.75000000000000 0.00000000000000 0.50000000000000 69.723 > 113 117 Ga 0.00000000000000 0.25000000000000 0.50000000000000 69.723 > 113 118 Ga 0.25000000000000 0.25000000000000 0.50000000000000 69.723 > 113 119 Ga 0.50000000000000 0.25000000000000 0.50000000000000 69.723 > 113 120 Ga 0.75000000000000 0.25000000000000 0.50000000000000 69.723 > 113 121 Ga 0.00000000000000 0.50000000000000 0.50000000000000 69.723 > 113 122 Ga 0.25000000000000 0.50000000000000 0.50000000000000 69.723 > 113 123 Ga 0.50000000000000 0.50000000000000 0.50000000000000 69.723 > 113 124 Ga 0.75000000000000 0.50000000000000 0.50000000000000 69.723 > 113 125 Ga 0.00000000000000 0.75000000000000 0.50000000000000 69.723 > 113 126 Ga 0.25000000000000 0.75000000000000 0.50000000000000 69.723 > 113 127 Ga 0.50000000000000 0.75000000000000 0.50000000000000 69.723 > 113 128 Ga 0.75000000000000 0.75000000000000 0.50000000000000 69.723 > 113 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.4952219 -0.0000000 0.0000000 0.0000000 6.4952219 0.0000000 0.0000000 0.0000000 5.0334925 -------------------------- Born effective charges -------------------------- 1 O -2.0560971 0.0000000 0.0000000 -0.0000000 -2.0560971 0.0000000 0.0000000 0.0000000 -2.1613907 2 O -2.0560971 0.0000000 0.0000000 -0.0000000 -2.0560971 0.0000000 0.0000000 0.0000000 -2.1613907 3 O -2.0560971 0.0000000 0.0000000 -0.0000000 -2.0560971 0.0000000 0.0000000 0.0000000 -2.1613907 4 O -2.0560971 0.0000000 0.0000000 -0.0000000 -2.0560971 0.0000000 0.0000000 0.0000000 -2.1613907 5 Cu 0.7153422 -0.0000000 0.0000000 0.0000000 0.7153422 0.0000000 0.0000000 0.0000000 1.5322298 6 Cu 0.7153422 -0.0000000 0.0000000 0.0000000 0.7153422 0.0000000 0.0000000 0.0000000 1.5322298 7 Ga 3.3968520 -0.0000000 0.0000000 0.0000000 3.3968520 0.0000000 0.0000000 0.0000000 2.7905517 8 Ga 3.3968520 -0.0000000 0.0000000 0.0000000 3.3968520 0.0000000 0.0000000 0.0000000 2.7905517 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000002 (xzx) 0.00000002 (xzx) 0.00000002 (xxz) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 19 19 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: 0.94, Number of G-points: 291, Lambda: 0.24 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/120) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 120 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 1.540 ( 0.000 0.000 0.000) 0.000 1.540 ( 0.000 0.000 0.000) 0.000 3.054 ( 0.000 0.000 0.000) 0.000 3.054 ( 0.000 0.000 0.000) 0.000 3.880 ( 0.000 0.000 0.000) 0.000 3.880 ( 0.000 0.000 0.000) 0.000 6.961 ( 0.000 0.000 0.000) 0.000 7.589 ( 0.000 0.000 0.000) 0.000 10.304 ( 0.000 0.000 0.000) 0.000 10.704 ( 0.000 0.000 0.000) 0.000 10.704 ( 0.000 0.000 0.000) 0.000 10.767 ( 0.000 0.000 0.000) 0.000 10.767 ( 0.000 0.000 0.000) 0.000 11.357 ( 0.000 0.000 0.000) 0.000 11.357 ( 0.000 0.000 0.000) 0.000 11.396 ( 0.000 0.000 0.000) 0.000 11.396 ( 0.000 0.000 0.000) 0.000 18.777 ( 0.000 0.000 0.000) 0.000 20.975 ( 0.000 0.000 0.000) 0.000 21.278 ( 0.000 0.000 0.000) 0.000 22.617 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/120) ======================= q-point: ( 0.05 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.427 ( 19.013 10.977 0.000) 21.955 0.699 ( 28.881 16.675 0.000) 33.349 1.249 ( 49.183 28.396 0.000) 56.791 1.774 ( 18.283 10.555 0.000) 21.111 2.137 ( 42.804 24.713 0.000) 49.426 3.042 ( -1.090 -0.629 0.000) 1.258 3.059 ( 0.421 0.243 0.000) 0.486 3.909 ( 2.423 1.399 0.000) 2.797 3.996 ( 10.471 6.045 0.000) 12.091 6.927 ( -2.911 -1.681 0.000) 3.361 7.595 ( 0.729 0.421 0.000) 0.842 10.166 ( -9.544 -5.510 0.000) 11.020 10.520 ( -7.672 -4.429 0.000) 8.859 10.797 ( 12.882 7.437 0.000) 14.875 11.011 ( 12.674 7.317 0.000) 14.635 11.209 ( -5.689 -3.285 0.000) 6.570 11.353 ( 39.020 22.528 0.000) 45.056 11.532 ( 11.174 6.451 0.000) 12.902 11.609 ( 11.133 6.428 0.000) 12.855 15.494 ( 3.534 2.040 0.000) 4.081 18.775 ( -0.140 -0.081 0.000) 0.161 20.672 ( -24.111 -13.921 0.000) 27.841 21.233 ( -3.765 -2.174 0.000) 4.347 22.549 ( -5.478 -3.163 0.000) 6.325 ======================= Grid point 2 (3/120) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.910 ( 21.908 12.649 0.000) 25.297 1.349 ( 25.805 14.898 0.000) 29.797 2.220 ( 30.906 17.844 0.000) 35.688 2.317 ( 26.175 15.112 0.000) 30.225 3.002 ( -2.244 -1.296 0.000) 2.591 3.073 ( 0.713 0.411 0.000) 0.823 3.278 ( 50.447 29.125 0.000) 58.251 3.998 ( 5.229 3.019 0.000) 6.038 4.438 ( 28.131 16.242 0.000) 32.483 6.822 ( -5.935 -3.427 0.000) 6.853 7.637 ( 3.138 1.812 0.000) 3.624 9.889 ( -13.903 -8.027 0.000) 16.054 10.366 ( -5.362 -3.096 0.000) 6.191 11.101 ( -3.519 -2.032 0.000) 4.063 11.227 ( 22.388 12.926 0.000) 25.851 11.335 ( 14.556 8.404 0.000) 16.807 11.895 ( 18.790 10.848 0.000) 21.697 11.901 ( 13.452 7.767 0.000) 15.533 12.432 ( 48.650 28.088 0.000) 56.176 15.606 ( 5.603 3.235 0.000) 6.470 18.774 ( 0.220 0.127 0.000) 0.254 19.949 ( -34.399 -19.860 0.000) 39.721 21.105 ( -6.960 -4.018 0.000) 8.036 22.376 ( -8.806 -5.084 0.000) 10.168 ======================= Grid point 3 (4/120) ======================= q-point: ( 0.16 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.454 ( 23.839 13.764 0.000) 27.527 1.903 ( 20.774 11.994 0.000) 23.987 2.692 ( 10.219 5.900 0.000) 11.799 2.942 ( -2.434 -1.405 0.000) 2.810 2.960 ( 27.443 15.844 0.000) 31.688 3.092 ( 0.816 0.471 0.000) 0.943 4.160 ( 8.510 4.913 0.000) 9.826 4.431 ( 45.723 26.398 0.000) 52.797 5.302 ( 42.396 24.477 0.000) 48.954 6.652 ( -8.007 -4.623 0.000) 9.246 7.759 ( 7.636 4.409 0.000) 8.817 9.512 ( -17.852 -10.307 0.000) 20.614 10.264 ( -3.391 -1.958 0.000) 3.915 11.039 ( -1.854 -1.070 0.000) 2.140 11.691 ( 15.388 8.884 0.000) 17.768 11.813 ( 26.326 15.199 0.000) 30.399 12.237 ( 14.687 8.479 0.000) 16.959 12.385 ( 21.931 12.662 0.000) 25.324 13.522 ( 41.840 24.156 0.000) 48.312 15.739 ( 5.112 2.952 0.000) 5.903 18.791 ( 1.330 0.768 0.000) 1.536 19.158 ( -30.673 -17.709 0.000) 35.419 20.911 ( -9.269 -5.351 0.000) 10.703 22.149 ( -10.194 -5.885 0.000) 11.771 ======================= Grid point 4 (5/120) ======================= q-point: ( 0.21 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.024 ( 24.089 13.908 0.000) 27.816 2.323 ( 14.716 8.497 0.000) 16.993 2.754 ( -3.086 -1.782 0.000) 3.563 2.922 ( 0.242 0.140 0.000) 0.280 3.111 ( 0.773 0.446 0.000) 0.893 3.591 ( 25.585 14.772 0.000) 29.543 4.398 ( 11.479 6.627 0.000) 13.255 5.383 ( 33.845 19.540 0.000) 39.080 6.128 ( 8.973 5.181 0.000) 10.361 6.658 ( 25.593 14.776 0.000) 29.553 8.020 ( 14.578 8.417 0.000) 16.833 9.063 ( -19.287 -11.135 0.000) 22.271 10.203 ( -1.838 -1.061 0.000) 2.123 11.011 ( -0.569 -0.328 0.000) 0.657 12.053 ( 15.023 8.674 0.000) 17.347 12.439 ( 26.122 15.082 0.000) 30.163 12.585 ( 14.535 8.392 0.000) 16.783 12.905 ( 21.697 12.527 0.000) 25.053 14.368 ( 29.375 16.960 0.000) 33.919 15.826 ( 1.874 1.082 0.000) 2.164 18.557 ( -19.554 -11.290 0.000) 22.579 18.842 ( 3.036 1.753 0.000) 3.506 20.674 ( -10.675 -6.163 0.000) 12.326 21.899 ( -10.945 -6.319 0.000) 12.638 ======================= Grid point 5 (6/120) ======================= q-point: ( 0.26 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.583 ( 22.998 13.278 0.000) 26.555 2.604 ( 9.283 5.360 0.000) 10.719 2.642 ( -5.600 -3.233 0.000) 6.466 2.902 ( -2.070 -1.195 0.000) 2.390 3.128 ( 0.685 0.396 0.000) 0.791 4.157 ( 22.085 12.751 0.000) 25.502 4.688 ( 12.681 7.322 0.000) 14.643 5.930 ( -14.529 -8.388 0.000) 16.776 6.006 ( 19.049 10.998 0.000) 21.996 7.618 ( 44.030 25.420 0.000) 50.841 8.292 ( -3.773 -2.179 0.000) 4.357 8.782 ( 7.499 4.330 0.000) 8.659 10.174 ( -0.678 -0.391 0.000) 0.783 11.010 ( 0.480 0.277 0.000) 0.555 12.393 ( 13.524 7.808 0.000) 15.616 12.913 ( 13.046 7.532 0.000) 15.064 13.026 ( 23.161 13.372 0.000) 26.744 13.396 ( 19.659 11.350 0.000) 22.700 14.913 ( 16.980 9.803 0.000) 19.606 15.817 ( -2.568 -1.483 0.000) 2.965 18.239 ( -7.662 -4.424 0.000) 8.847 18.935 ( 4.800 2.772 0.000) 5.543 20.413 ( -11.308 -6.529 0.000) 13.057 21.631 ( -11.739 -6.777 0.000) 13.555 ======================= Grid point 6 (7/120) ======================= q-point: ( 0.32 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.506 ( -5.665 -3.270 0.000) 6.541 2.774 ( 5.380 3.106 0.000) 6.212 2.832 ( -3.622 -2.091 0.000) 4.182 3.104 ( 20.965 12.104 0.000) 24.209 3.143 ( 0.632 0.365 0.000) 0.730 4.628 ( 17.655 10.193 0.000) 20.386 4.979 ( 11.568 6.679 0.000) 13.358 5.562 ( -15.882 -9.169 0.000) 18.339 6.323 ( 8.855 5.112 0.000) 10.225 7.905 ( -20.678 -11.938 0.000) 23.877 8.612 ( 39.314 22.698 0.000) 45.396 9.320 ( 28.762 16.606 0.000) 33.211 10.168 ( 0.111 0.064 0.000) 0.128 11.032 ( 1.278 0.738 0.000) 1.476 12.686 ( 11.139 6.431 0.000) 12.863 13.194 ( 10.574 6.105 0.000) 12.209 13.523 ( 18.709 10.802 0.000) 21.603 13.830 ( 16.979 9.803 0.000) 19.606 15.189 ( 6.947 4.011 0.000) 8.022 15.713 ( -5.995 -3.461 0.000) 6.922 18.164 ( 0.535 0.309 0.000) 0.617 19.065 ( 6.040 3.487 0.000) 6.975 20.145 ( -11.247 -6.494 0.000) 12.987 21.345 ( -12.346 -7.128 0.000) 14.256 ======================= Grid point 7 (8/120) ======================= q-point: ( 0.37 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.382 ( -4.694 -2.710 0.000) 5.420 2.742 ( -3.795 -2.191 0.000) 4.382 2.869 ( 2.862 1.652 0.000) 3.305 3.158 ( 0.582 0.336 0.000) 0.672 3.566 ( 17.937 10.356 0.000) 20.712 4.988 ( 12.741 7.356 0.000) 14.712 5.205 ( -13.889 -8.019 0.000) 16.038 5.222 ( 8.827 5.096 0.000) 10.193 6.467 ( 4.027 2.325 0.000) 4.650 7.423 ( -19.374 -11.185 0.000) 22.371 9.452 ( 31.356 18.103 0.000) 36.206 9.993 ( 26.806 15.476 0.000) 30.953 10.176 ( 0.513 0.296 0.000) 0.592 11.067 ( 1.636 0.944 0.000) 1.889 12.915 ( 8.195 4.731 0.000) 9.463 13.409 ( 7.593 4.384 0.000) 8.768 13.905 ( 13.612 7.859 0.000) 15.718 14.198 ( 14.092 8.136 0.000) 16.272 15.268 ( 0.275 0.159 0.000) 0.318 15.546 ( -7.868 -4.543 0.000) 9.086 18.230 ( 4.433 2.559 0.000) 5.119 19.214 ( 6.454 3.726 0.000) 7.453 19.887 ( -10.352 -5.977 0.000) 11.954 21.054 ( -12.003 -6.930 0.000) 13.860 ======================= Grid point 8 (9/120) ======================= q-point: ( 0.42 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.289 ( -3.037 -1.754 0.000) 3.507 2.662 ( -2.810 -1.622 0.000) 3.245 2.917 ( 1.327 0.766 0.000) 1.532 3.170 ( 0.433 0.250 0.000) 0.500 3.938 ( 13.072 7.547 0.000) 15.094 4.925 ( -9.443 -5.452 0.000) 10.904 5.229 ( 7.649 4.416 0.000) 8.833 5.391 ( 5.382 3.107 0.000) 6.214 6.537 ( 2.258 1.303 0.000) 2.607 7.012 ( -14.914 -8.611 0.000) 17.222 10.072 ( 20.630 11.911 0.000) 23.822 10.189 ( 0.521 0.301 0.000) 0.602 10.542 ( 18.873 10.896 0.000) 21.793 11.104 ( 1.373 0.793 0.000) 1.585 13.071 ( 4.976 2.873 0.000) 5.746 13.552 ( 4.501 2.599 0.000) 5.197 14.165 ( 8.283 4.782 0.000) 9.565 14.494 ( 10.869 6.275 0.000) 12.551 15.233 ( -2.499 -1.443 0.000) 2.885 15.353 ( -8.124 -4.690 0.000) 9.380 18.348 ( 4.978 2.874 0.000) 5.748 19.361 ( 5.648 3.261 0.000) 6.521 19.666 ( -8.045 -4.645 0.000) 9.290 20.793 ( -9.642 -5.567 0.000) 11.134 ======================= Grid point 9 (10/120) ======================= q-point: ( 0.47 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.241 ( -1.041 -0.601 0.000) 1.202 2.615 ( -1.031 -0.595 0.000) 1.191 2.937 ( 0.378 0.218 0.000) 0.436 3.177 ( 0.161 0.093 0.000) 0.186 4.159 ( 5.049 2.915 0.000) 5.830 4.771 ( -3.345 -1.931 0.000) 3.863 5.349 ( 2.545 1.469 0.000) 2.938 5.476 ( 1.791 1.034 0.000) 2.069 6.592 ( 2.661 1.537 0.000) 3.073 6.739 ( -7.733 -4.465 0.000) 8.930 10.198 ( 0.215 0.124 0.000) 0.248 10.407 ( 7.277 4.201 0.000) 8.403 10.853 ( 6.870 3.966 0.000) 7.933 11.127 ( 0.536 0.309 0.000) 0.619 13.149 ( 1.664 0.961 0.000) 1.922 13.623 ( 1.482 0.856 0.000) 1.712 14.296 ( 2.799 1.616 0.000) 3.232 14.696 ( 5.447 3.145 0.000) 6.290 15.180 ( -1.439 -0.831 0.000) 1.662 15.189 ( -4.776 -2.757 0.000) 5.515 18.440 ( 2.311 1.334 0.000) 2.668 19.463 ( 2.508 1.448 0.000) 2.896 19.527 ( -3.276 -1.891 0.000) 3.783 20.625 ( -3.982 -2.299 0.000) 4.598 ======================= Grid point 20 (11/120) ======================= q-point: ( 0.05 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.772 ( 12.144 21.034 0.000) 24.288 1.199 ( 16.125 27.929 0.000) 32.249 1.998 ( 21.136 36.609 0.000) 42.272 2.171 ( 15.155 26.249 0.000) 30.309 2.948 ( 28.456 49.287 0.000) 56.912 3.012 ( -1.256 -2.176 0.000) 2.513 3.072 ( 0.503 0.871 0.000) 1.006 3.971 ( 2.749 4.762 0.000) 5.498 4.273 ( 12.882 22.312 0.000) 25.763 6.857 ( -2.987 -5.174 0.000) 5.975 7.620 ( 1.332 2.307 0.000) 2.663 9.970 ( -7.321 -12.681 0.000) 14.643 10.586 ( -0.203 -0.352 0.000) 0.406 10.712 ( 3.064 5.308 0.000) 6.129 11.244 ( 0.721 1.249 0.000) 1.442 11.482 ( 14.024 24.290 0.000) 28.047 11.507 ( 3.141 5.440 0.000) 6.282 11.974 ( 11.294 19.562 0.000) 22.588 12.088 ( 27.535 47.692 0.000) 55.070 15.572 ( 3.082 5.338 0.000) 6.164 18.774 ( 0.025 0.043 0.000) 0.050 20.163 ( -19.215 -33.282 0.000) 38.431 21.146 ( -3.573 -6.189 0.000) 7.146 22.430 ( -4.708 -8.155 0.000) 9.417 ======================= Grid point 21 (12/120) ======================= q-point: ( 0.11 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 543 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.253 ( 17.717 20.034 0.000) 26.744 1.755 ( 16.283 22.486 0.000) 27.763 2.574 ( 13.152 14.535 0.000) 19.602 2.774 ( 20.012 28.048 0.000) 34.455 2.954 ( -2.029 -3.323 0.000) 3.893 3.092 ( 0.492 1.347 0.000) 1.434 4.009 ( 37.113 39.849 0.000) 54.455 4.107 ( 5.466 7.829 0.000) 9.548 4.943 ( 29.909 32.820 0.000) 44.404 6.715 ( -5.865 -7.112 0.000) 9.218 7.702 ( 4.305 4.839 0.000) 6.477 9.654 ( -12.462 -14.564 0.000) 19.168 10.467 ( -13.143 11.076 0.000) 17.188 11.061 ( 29.946 -7.552 0.000) 30.884 11.206 ( -9.406 10.490 0.000) 14.090 11.789 ( 23.713 -3.406 0.000) 23.956 11.965 ( 9.251 31.141 0.000) 32.486 12.387 ( 10.833 22.747 0.000) 25.195 13.126 ( 35.922 37.892 0.000) 52.213 15.697 ( 4.277 5.336 0.000) 6.839 18.782 ( 0.637 0.674 0.000) 0.927 19.424 ( -25.113 -29.276 0.000) 38.572 20.986 ( -6.473 -7.506 0.000) 9.912 22.233 ( -7.439 -8.607 0.000) 11.376 ======================= Grid point 22 (13/120) ======================= q-point: ( 0.16 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 543 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.793 ( 20.329 18.810 0.000) 27.697 2.212 ( 12.387 16.593 0.000) 20.706 2.779 ( 0.326 2.041 0.000) 2.067 2.897 ( 0.777 -2.505 0.000) 2.622 3.114 ( 0.212 1.423 0.000) 1.439 3.418 ( 19.565 27.869 0.000) 34.051 4.326 ( 7.917 11.530 0.000) 13.986 5.007 ( 34.277 28.341 0.000) 44.476 5.894 ( 33.367 31.616 0.000) 45.966 6.533 ( -2.655 -6.200 0.000) 6.745 7.892 ( 9.846 8.871 0.000) 13.253 9.240 ( -16.091 -16.034 0.000) 22.716 10.374 ( -10.702 11.907 0.000) 16.010 11.158 ( -8.721 11.845 0.000) 14.709 11.546 ( 32.032 -6.881 0.000) 32.763 12.208 ( 26.102 -2.708 0.000) 26.242 12.453 ( 9.813 30.806 0.000) 32.331 12.817 ( 12.038 21.276 0.000) 24.446 14.049 ( 30.038 26.194 0.000) 39.855 15.812 ( 2.680 3.961 0.000) 4.782 18.755 ( -20.154 -20.272 0.000) 28.586 18.815 ( 1.960 1.672 0.000) 2.576 20.770 ( -8.492 -8.293 0.000) 11.869 21.999 ( -8.861 -8.583 0.000) 12.337 ======================= Grid point 23 (14/120) ======================= q-point: ( 0.21 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 543 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.345 ( 20.914 17.100 0.000) 27.015 2.530 ( 7.915 10.249 0.000) 12.949 2.706 ( -4.913 -2.584 0.000) 5.551 2.904 ( 0.297 -1.552 0.000) 1.580 3.128 ( 0.089 1.000 0.000) 1.004 4.020 ( 16.680 26.404 0.000) 31.231 4.613 ( 9.013 14.347 0.000) 16.943 5.756 ( 23.856 16.146 0.000) 28.806 6.096 ( -12.489 -5.816 0.000) 13.777 7.110 ( 42.199 26.416 0.000) 49.786 8.228 ( 12.983 11.047 0.000) 17.046 8.801 ( -12.128 -13.483 0.000) 18.135 10.326 ( -8.976 12.651 0.000) 15.512 11.140 ( -7.378 12.346 0.000) 14.383 12.029 ( 27.823 -3.441 0.000) 28.035 12.633 ( 22.758 0.088 0.000) 22.758 12.935 ( 11.743 25.514 0.000) 28.087 13.242 ( 13.803 16.726 0.000) 21.686 14.708 ( 20.090 15.732 0.000) 25.517 15.855 ( -1.332 1.692 0.000) 2.153 18.325 ( -10.324 -10.595 0.000) 14.793 18.888 ( 3.690 2.794 0.000) 4.629 20.521 ( -9.658 -8.637 0.000) 12.957 21.744 ( -9.927 -8.719 0.000) 13.212 ======================= Grid point 24 (15/120) ======================= q-point: ( 0.26 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 543 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.565 ( -4.993 -3.927 0.000) 6.353 2.737 ( 4.210 6.566 0.000) 7.800 2.864 ( -2.352 -2.241 0.000) 3.249 2.875 ( 20.143 15.052 0.000) 25.146 3.139 ( 0.302 0.534 0.000) 0.614 4.540 ( 12.598 24.037 0.000) 27.138 4.917 ( 8.018 14.384 0.000) 16.467 5.762 ( -15.811 -7.220 0.000) 17.382 6.191 ( 12.847 6.979 0.000) 14.620 8.124 ( 41.455 23.478 0.000) 47.642 8.125 ( -18.188 -12.450 0.000) 22.041 8.982 ( 26.018 13.287 0.000) 29.214 10.311 ( -7.950 13.415 0.000) 15.594 11.148 ( -6.251 12.750 0.000) 14.200 12.449 ( 20.829 0.824 0.000) 20.846 13.002 ( 17.067 2.670 0.000) 17.275 13.380 ( 13.068 18.004 0.000) 22.247 13.646 ( 15.186 11.678 0.000) 19.157 15.093 ( 10.330 7.611 0.000) 12.831 15.798 ( -5.590 -0.424 0.000) 5.606 18.158 ( -1.383 -3.131 0.000) 3.423 19.002 ( 5.221 3.740 0.000) 6.423 20.257 ( -10.077 -8.611 0.000) 13.255 21.468 ( -10.858 -9.008 0.000) 14.108 ======================= Grid point 25 (16/120) ======================= q-point: ( 0.32 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 543 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.437 ( -4.903 -3.355 0.000) 5.941 2.785 ( -3.493 -2.309 0.000) 4.188 2.847 ( 2.427 3.418 0.000) 4.192 3.150 ( 0.534 0.207 0.000) 0.573 3.360 ( 18.311 12.728 0.000) 22.300 4.953 ( 7.947 21.051 0.000) 22.501 5.146 ( 3.190 4.533 0.000) 5.543 5.448 ( -13.371 3.201 0.000) 13.749 6.399 ( 6.364 2.366 0.000) 6.789 7.644 ( -19.411 -13.149 0.000) 23.445 9.029 ( 36.272 17.589 0.000) 40.311 9.638 ( 29.394 13.938 0.000) 32.531 10.316 ( -7.453 14.067 0.000) 15.919 11.176 ( -5.534 13.061 0.000) 14.185 12.779 ( 13.616 4.023 0.000) 14.198 13.287 ( 11.427 3.640 0.000) 11.992 13.757 ( 12.628 10.807 0.000) 16.621 14.016 ( 15.104 7.941 0.000) 17.064 15.252 ( 2.718 2.102 0.000) 3.436 15.660 ( -8.388 -1.760 0.000) 8.570 18.178 ( 3.750 1.259 0.000) 3.956 19.145 ( 6.056 4.326 0.000) 7.442 19.993 ( -9.748 -8.196 0.000) 12.736 21.179 ( -11.191 -9.044 0.000) 14.389 ======================= Grid point 26 (17/120) ======================= q-point: ( 0.37 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 543 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.330 ( -3.763 -2.252 0.000) 4.386 2.701 ( -3.397 -1.718 0.000) 3.807 2.903 ( 1.359 1.309 0.000) 1.887 3.162 ( 0.625 -0.050 0.000) 0.627 3.775 ( 15.041 9.853 0.000) 17.981 5.014 ( -8.382 -8.450 0.000) 11.902 5.250 ( 3.111 17.653 0.000) 17.925 5.475 ( -2.545 17.495 0.000) 17.679 6.495 ( 3.479 0.476 0.000) 3.512 7.197 ( -16.766 -10.381 0.000) 19.719 9.749 ( 28.149 10.497 0.000) 30.042 10.246 ( 23.119 9.261 0.000) 24.905 10.335 ( -5.531 14.514 0.000) 15.532 11.215 ( -5.429 13.155 0.000) 14.231 13.013 ( 7.343 5.415 0.000) 9.124 13.483 ( 6.831 3.091 0.000) 7.498 14.043 ( 10.308 4.997 0.000) 11.455 14.337 ( 13.287 5.358 0.000) 14.327 15.261 ( -1.730 -0.735 0.000) 1.880 15.477 ( -9.584 -2.160 0.000) 9.825 18.288 ( 5.340 3.196 0.000) 6.223 19.298 ( 5.893 4.432 0.000) 7.374 19.751 ( -8.357 -7.225 0.000) 11.047 20.898 ( -10.062 -8.286 0.000) 13.035 ======================= Grid point 27 (18/120) ======================= q-point: ( 0.42 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 543 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.261 ( -2.093 -0.957 0.000) 2.302 2.637 ( -2.164 -0.695 0.000) 2.273 2.928 ( 0.753 0.065 0.000) 0.756 3.171 ( 0.531 -0.300 0.000) 0.609 4.076 ( 9.127 5.747 0.000) 10.786 4.817 ( -5.356 -4.656 0.000) 7.097 5.425 ( -1.638 14.062 0.000) 14.157 5.587 ( -4.492 15.589 0.000) 16.223 6.550 ( 2.865 -0.004 0.000) 2.865 6.858 ( -11.564 -5.828 0.000) 12.950 10.220 ( 17.033 2.360 0.000) 17.195 10.341 ( -7.552 14.237 0.000) 16.116 10.683 ( 15.591 2.690 0.000) 15.821 11.248 ( -6.028 12.936 0.000) 14.271 13.151 ( 2.185 5.152 0.000) 5.597 13.596 ( 3.136 1.756 0.000) 3.594 14.221 ( 6.526 0.515 0.000) 6.546 14.587 ( 9.811 2.526 0.000) 10.131 15.207 ( -2.497 -1.011 0.000) 2.694 15.294 ( -8.639 -0.905 0.000) 8.686 18.408 ( 3.875 3.069 0.000) 4.943 19.431 ( 3.969 3.586 0.000) 5.349 19.564 ( -5.007 -5.240 0.000) 7.247 20.673 ( -6.226 -6.063 0.000) 8.690 ======================= Grid point 28 (19/120) ======================= q-point: ( 0.47 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.238 ( -0.162 0.281 0.000) 0.325 2.614 ( -0.285 0.493 0.000) 0.570 2.934 ( 0.293 -0.507 0.000) 0.586 3.174 ( 0.293 -0.507 0.000) 0.585 4.190 ( -0.092 0.159 0.000) 0.183 4.744 ( 0.407 -0.704 0.000) 0.813 5.482 ( -6.281 10.879 0.000) 12.562 5.628 ( -7.809 13.525 0.000) 15.618 6.594 ( 1.208 -2.092 0.000) 2.415 6.702 ( -1.187 2.056 0.000) 2.374 10.347 ( -8.133 14.086 0.000) 16.265 10.385 ( 3.522 -6.099 0.000) 7.043 10.839 ( 3.036 -5.259 0.000) 6.072 11.261 ( -7.142 12.371 0.000) 14.285 13.197 ( -2.048 3.547 0.000) 4.096 13.632 ( -0.057 0.099 0.000) 0.115 14.282 ( 1.708 -2.958 0.000) 3.416 14.700 ( 1.720 -2.978 0.000) 3.439 15.176 ( -0.249 0.431 0.000) 0.498 15.198 ( -2.165 3.750 0.000) 4.330 18.463 ( -0.489 0.846 0.000) 0.977 19.488 ( 1.028 -1.781 0.000) 2.056 19.489 ( -0.628 1.087 0.000) 1.255 20.582 ( 1.088 -1.884 0.000) 2.176 ======================= Grid point 41 (20/120) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.706 ( 13.710 23.746 0.000) 27.419 2.195 ( 11.155 19.321 0.000) 22.309 2.786 ( 3.683 6.378 0.000) 7.365 2.871 ( -2.645 -4.581 0.000) 5.290 3.121 ( 0.712 1.234 0.000) 1.425 3.403 ( 18.505 32.052 0.000) 37.011 4.321 ( 7.508 13.004 0.000) 15.016 4.831 ( 22.415 38.824 0.000) 44.830 5.742 ( 25.236 43.710 0.000) 50.471 6.532 ( -6.091 -10.551 0.000) 12.183 7.851 ( 5.849 10.131 0.000) 11.698 9.301 ( -11.370 -19.694 0.000) 22.741 10.687 ( 3.138 5.435 0.000) 6.276 11.061 ( 6.622 11.469 0.000) 13.244 11.419 ( 3.952 6.845 0.000) 7.904 11.835 ( 6.007 10.405 0.000) 12.015 12.542 ( 14.635 25.348 0.000) 29.270 12.826 ( 11.591 20.076 0.000) 23.182 13.903 ( 20.904 36.206 0.000) 41.807 15.809 ( 2.964 5.133 0.000) 5.927 18.807 ( 1.090 1.887 0.000) 2.179 18.833 ( -15.445 -26.752 0.000) 30.890 20.803 ( -5.854 -10.139 0.000) 11.708 22.034 ( -6.123 -10.606 0.000) 12.246 ======================= Grid point 42 (21/120) ======================= q-point: ( 0.16 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 543 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.207 ( 16.406 21.307 0.000) 26.891 2.519 ( 6.818 11.990 0.000) 13.793 2.762 ( -4.166 -2.791 0.000) 5.015 2.869 ( 1.948 -0.344 0.000) 1.978 3.138 ( 0.061 0.807 0.000) 0.809 4.048 ( 16.339 32.491 0.000) 36.368 4.627 ( 8.827 17.305 0.000) 19.427 5.544 ( 20.922 23.341 0.000) 31.346 6.256 ( -11.293 -5.655 0.000) 12.630 6.711 ( 34.581 32.593 0.000) 47.520 8.135 ( 11.681 15.098 0.000) 19.089 8.866 ( -13.791 -20.201 0.000) 24.460 10.702 ( -11.792 18.382 0.000) 21.839 11.473 ( 28.272 0.572 0.000) 28.278 11.474 ( -9.418 17.392 0.000) 19.778 12.191 ( 23.811 1.844 0.000) 23.883 13.013 ( 10.292 23.761 0.000) 25.895 13.209 ( 10.335 17.016 0.000) 19.909 14.556 ( 18.075 22.555 0.000) 28.904 15.888 ( 0.712 3.135 0.000) 3.215 18.378 ( -10.586 -15.572 0.000) 18.830 18.863 ( 2.495 3.048 0.000) 3.939 20.577 ( -7.623 -10.470 0.000) 12.951 21.802 ( -7.751 -10.532 0.000) 13.077 ======================= Grid point 43 (22/120) ======================= q-point: ( 0.21 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 543 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.599 ( -3.219 -3.569 0.000) 4.806 2.712 ( 17.275 18.477 0.000) 25.295 2.755 ( 2.089 7.042 0.000) 7.346 2.868 ( -0.532 -1.919 0.000) 1.991 3.142 ( -0.100 0.228 0.000) 0.249 4.628 ( 11.571 31.869 0.000) 33.905 4.957 ( 7.080 17.459 0.000) 18.840 5.964 ( -13.447 -5.326 0.000) 14.464 6.029 ( 14.441 10.473 0.000) 17.839 7.670 ( 37.218 27.447 0.000) 46.244 8.299 ( -14.960 -10.470 0.000) 18.260 8.690 ( 19.352 9.141 0.000) 21.402 10.688 ( -12.656 21.681 0.000) 25.104 11.483 ( -10.882 20.200 0.000) 22.945 11.995 ( 28.853 0.630 0.000) 28.860 12.645 ( 24.276 1.570 0.000) 24.327 13.397 ( 8.302 19.242 0.000) 20.956 13.545 ( 10.535 12.779 0.000) 16.561 14.994 ( 11.513 11.910 0.000) 16.565 15.886 ( -3.427 1.071 0.000) 3.591 18.149 ( -2.997 -6.152 0.000) 6.844 18.959 ( 4.110 4.121 0.000) 5.820 20.325 ( -8.587 -10.442 0.000) 13.520 21.544 ( -9.061 -10.714 0.000) 14.032 ======================= Grid point 44 (23/120) ======================= q-point: ( 0.26 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 543 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.483 ( -4.447 -3.946 0.000) 5.946 2.812 ( -2.044 -1.939 0.000) 2.818 2.854 ( 1.123 3.805 0.000) 3.967 3.143 ( 0.271 -0.319 0.000) 0.418 3.190 ( 16.839 15.484 0.000) 22.876 5.102 ( 6.094 29.764 0.000) 30.381 5.166 ( 0.700 4.655 0.000) 4.708 5.741 ( -11.275 9.954 0.000) 15.041 6.294 ( 8.422 3.297 0.000) 9.045 7.838 ( -18.315 -14.514 0.000) 23.369 8.563 ( 36.023 19.145 0.000) 40.794 9.267 ( 27.339 13.721 0.000) 30.589 10.696 ( -12.564 23.408 0.000) 26.566 11.506 ( -10.591 21.390 0.000) 23.868 12.483 ( 23.546 2.903 0.000) 23.724 13.054 ( 18.842 2.778 0.000) 19.045 13.703 ( 7.624 13.035 0.000) 15.101 13.853 ( 12.061 8.462 0.000) 14.734 15.219 ( 4.730 4.592 0.000) 6.592 15.793 ( -7.237 -0.320 0.000) 7.244 18.124 ( 2.919 0.060 0.000) 2.919 19.090 ( 5.362 4.925 0.000) 7.280 20.064 ( -8.792 -10.076 0.000) 13.372 21.264 ( -9.927 -10.850 0.000) 14.706 ======================= Grid point 45 (24/120) ======================= q-point: ( 0.32 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 543 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.373 ( -3.907 -2.726 0.000) 4.764 2.742 ( -3.136 -1.797 0.000) 3.615 2.898 ( 0.708 1.413 0.000) 1.581 3.146 ( 0.695 -0.811 0.000) 1.068 3.618 ( 15.122 12.265 0.000) 19.470 5.061 ( -6.766 -8.209 0.000) 10.638 5.449 ( 0.797 25.987 0.000) 26.000 5.792 ( -6.780 25.402 0.000) 26.291 6.425 ( 4.868 0.303 0.000) 4.878 7.391 ( -17.072 -10.593 0.000) 20.091 9.318 ( 31.481 10.450 0.000) 33.171 9.873 ( 26.894 8.634 0.000) 28.246 10.718 ( -12.704 24.456 0.000) 27.559 11.543 ( -10.377 21.993 0.000) 24.318 12.876 ( 15.613 5.525 0.000) 16.562 13.357 ( 11.690 3.375 0.000) 12.167 13.936 ( 7.502 6.273 0.000) 9.780 14.147 ( 13.321 4.759 0.000) 14.145 15.277 ( -0.319 0.463 0.000) 0.562 15.636 ( -9.474 -0.677 0.000) 9.498 18.224 ( 5.568 3.377 0.000) 6.512 19.244 ( 5.812 5.382 0.000) 7.922 19.813 ( -8.138 -9.312 0.000) 12.367 20.978 ( -9.764 -10.477 0.000) 14.321 ======================= Grid point 46 (25/120) ======================= q-point: ( 0.37 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 543 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.293 ( -2.747 -1.248 0.000) 3.017 2.675 ( -2.760 -0.766 0.000) 2.865 2.914 ( 0.577 -0.378 0.000) 0.690 3.150 ( 0.934 -1.243 0.000) 1.555 3.963 ( 11.372 8.382 0.000) 14.127 4.860 ( -5.937 -6.592 0.000) 8.872 5.661 ( -3.724 20.638 0.000) 20.971 5.929 ( -8.708 26.466 0.000) 27.862 6.491 ( 3.268 -0.891 0.000) 3.387 7.035 ( -14.177 -3.837 0.000) 14.687 9.873 ( 23.633 1.519 0.000) 23.682 10.360 ( 21.279 1.418 0.000) 21.326 10.743 ( -12.967 24.804 0.000) 27.989 11.583 ( -10.715 22.089 0.000) 24.551 13.143 ( 7.177 7.207 0.000) 10.171 13.542 ( 5.807 2.710 0.000) 6.408 14.097 ( 6.952 0.103 0.000) 6.953 14.409 ( 12.180 1.439 0.000) 12.264 15.244 ( -2.555 -0.769 0.000) 2.668 15.459 ( -9.813 0.448 0.000) 9.823 18.366 ( 5.206 4.486 0.000) 6.872 19.397 ( 4.940 5.260 0.000) 7.216 19.595 ( -6.077 -7.924 0.000) 9.986 20.719 ( -7.596 -9.090 0.000) 11.846 ======================= Grid point 47 (26/120) ======================= q-point: ( 0.42 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 543 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.252 ( -1.231 0.107 0.000) 1.236 2.635 ( -1.440 0.427 0.000) 1.502 2.916 ( 0.715 -1.210 0.000) 1.406 3.153 ( 0.973 -1.541 0.000) 1.822 4.169 ( 4.350 3.302 0.000) 5.461 4.739 ( -1.846 -2.959 0.000) 3.487 5.749 ( -6.873 15.574 0.000) 17.023 6.010 ( -12.154 25.070 0.000) 27.861 6.528 ( 2.826 -2.578 0.000) 3.825 6.829 ( -9.226 5.081 0.000) 10.533 10.170 ( 12.714 -7.173 0.000) 14.598 10.627 ( 9.904 -4.340 0.000) 10.813 10.766 ( -11.888 22.521 0.000) 25.466 11.610 ( -11.680 21.665 0.000) 24.613 13.277 ( -0.165 6.778 0.000) 6.780 13.626 ( 1.587 1.222 0.000) 2.003 14.181 ( 4.984 -4.406 0.000) 6.652 14.583 ( 7.468 -3.057 0.000) 8.069 15.197 ( -1.729 0.142 0.000) 1.735 15.324 ( -6.897 3.886 0.000) 7.916 18.474 ( 1.672 3.325 0.000) 3.721 19.455 ( -1.392 -5.283 0.000) 5.464 19.506 ( 1.488 3.718 0.000) 4.004 20.549 ( -1.979 -5.946 0.000) 6.267 ======================= Grid point 61 (27/120) ======================= q-point: ( 0.16 0.16 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.609 ( -1.939 -3.358 0.000) 3.878 2.652 ( 12.610 21.840 0.000) 25.219 2.780 ( 3.059 5.298 0.000) 6.118 2.857 ( -0.610 -1.057 0.000) 1.220 3.145 ( -0.081 -0.141 0.000) 0.163 4.704 ( 17.751 30.745 0.000) 35.502 4.988 ( 9.394 16.271 0.000) 18.789 5.943 ( 8.998 15.585 0.000) 17.996 6.073 ( -5.086 -8.809 0.000) 10.171 7.458 ( 21.748 37.669 0.000) 43.497 8.427 ( -12.557 -21.750 0.000) 25.115 8.514 ( 12.273 21.258 0.000) 24.547 11.026 ( 6.344 10.988 0.000) 12.688 11.627 ( 9.097 15.756 0.000) 18.194 11.783 ( 6.210 10.757 0.000) 12.421 12.337 ( 7.918 13.715 0.000) 15.837 13.429 ( 9.875 17.104 0.000) 19.750 13.519 ( 7.775 13.466 0.000) 15.549 14.950 ( 8.978 15.551 0.000) 17.957 15.925 ( 0.086 0.149 0.000) 0.172 18.143 ( -4.111 -7.121 0.000) 8.223 18.943 ( 2.762 4.783 0.000) 5.523 20.347 ( -6.818 -11.808 0.000) 13.635 21.570 ( -7.007 -12.137 0.000) 14.014 ======================= Grid point 62 (28/120) ======================= q-point: ( 0.21 0.16 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 543 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.510 ( -3.437 -4.549 0.000) 5.702 2.822 ( -1.359 -1.934 0.000) 2.363 2.872 ( 1.389 3.493 0.000) 3.759 3.092 ( 13.551 18.444 0.000) 22.887 3.136 ( -0.227 -0.805 0.000) 0.836 5.195 ( 0.491 2.544 0.000) 2.591 5.279 ( 11.023 30.653 0.000) 32.575 5.993 ( -2.743 10.858 0.000) 11.200 6.191 ( 7.209 5.591 0.000) 9.123 7.978 ( -14.786 -17.140 0.000) 22.636 8.215 ( 26.480 25.514 0.000) 36.772 9.000 ( 19.062 17.573 0.000) 25.927 11.163 ( -8.701 23.204 0.000) 24.782 11.919 ( -7.465 21.030 0.000) 22.316 12.067 ( 24.567 6.862 0.000) 25.507 12.715 ( 20.747 5.855 0.000) 21.557 13.720 ( 6.123 12.460 0.000) 13.883 13.771 ( 7.630 9.428 0.000) 12.129 15.189 ( 5.063 6.990 0.000) 8.631 15.887 ( -3.688 -1.188 0.000) 3.874 18.085 ( 1.273 -0.034 0.000) 1.273 19.059 ( 4.209 5.673 0.000) 7.064 20.099 ( -7.593 -11.461 0.000) 13.748 21.308 ( -8.334 -12.303 0.000) 14.860 ======================= Grid point 63 (29/120) ======================= q-point: ( 0.26 0.16 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 543 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.409 ( -3.367 -3.250 0.000) 4.679 2.770 ( -2.109 -1.906 0.000) 2.843 2.906 ( 0.010 1.042 0.000) 1.042 3.124 ( 0.259 -1.535 0.000) 1.557 3.502 ( 13.274 14.861 0.000) 19.926 5.089 ( -5.947 -8.331 0.000) 10.236 5.704 ( 2.898 27.416 0.000) 27.569 6.166 ( -2.691 27.236 0.000) 27.368 6.333 ( 5.697 0.637 0.000) 5.732 7.573 ( -14.602 -10.100 0.000) 17.755 8.899 ( 27.578 13.515 0.000) 30.712 9.519 ( 22.389 10.417 0.000) 24.693 11.230 ( -12.798 27.761 0.000) 30.569 11.987 ( -10.870 24.722 0.000) 27.006 12.570 ( 23.864 5.573 0.000) 24.506 13.124 ( 18.457 4.202 0.000) 18.929 13.908 ( 3.936 6.980 0.000) 8.014 13.993 ( 9.174 5.266 0.000) 10.578 15.283 ( 0.944 1.775 0.000) 2.011 15.777 ( -6.927 -1.305 0.000) 7.049 18.166 ( 4.933 4.070 0.000) 6.396 19.205 ( 5.219 6.288 0.000) 8.171 19.849 ( -7.574 -10.799 0.000) 13.190 21.028 ( -8.910 -12.126 0.000) 15.047 ======================= Grid point 64 (30/120) ======================= q-point: ( 0.32 0.16 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 543 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.329 ( -2.747 -1.548 0.000) 3.153 2.714 ( -2.444 -0.907 0.000) 2.607 2.902 ( -0.177 -0.980 0.000) 0.996 3.115 ( 0.875 -2.206 0.000) 2.373 3.857 ( 11.442 10.935 0.000) 15.827 4.891 ( -5.861 -7.785 0.000) 9.745 5.935 ( -3.359 18.795 0.000) 19.093 6.386 ( -7.411 31.489 0.000) 32.350 6.416 ( 3.990 -1.211 0.000) 4.170 7.277 ( -13.479 1.965 0.000) 13.621 9.449 ( 24.872 2.285 0.000) 24.977 9.978 ( 21.866 1.332 0.000) 21.906 11.281 ( -14.649 29.631 0.000) 33.055 12.044 ( -12.158 26.144 0.000) 28.833 13.001 ( 17.245 6.524 0.000) 18.438 13.429 ( 11.088 3.677 0.000) 11.682 14.009 ( 3.123 0.822 0.000) 3.229 14.206 ( 11.134 0.893 0.000) 11.170 15.278 ( -1.788 -0.282 0.000) 1.810 15.630 ( -8.513 0.058 0.000) 8.513 18.319 ( 5.879 5.897 0.000) 8.327 19.366 ( 5.289 6.562 0.000) 8.428 19.616 ( -6.541 -9.784 0.000) 11.770 20.754 ( -8.088 -11.271 0.000) 13.872 ======================= Grid point 65 (31/120) ======================= q-point: ( 0.37 0.16 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 543 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.281 ( -1.810 0.027 0.000) 1.811 2.671 ( -2.002 0.366 0.000) 2.035 2.887 ( 0.460 -2.122 0.000) 2.171 3.109 ( 1.336 -2.661 0.000) 2.978 4.114 ( 7.018 6.266 0.000) 9.408 4.745 ( -3.106 -4.642 0.000) 5.585 5.995 ( -5.431 10.079 0.000) 11.449 6.448 ( 2.619 -3.584 0.000) 4.438 6.533 ( -12.692 31.793 0.000) 34.233 7.139 ( -12.929 15.789 0.000) 20.407 9.810 ( 18.426 -7.622 0.000) 19.940 10.296 ( 17.093 -7.709 0.000) 18.751 11.315 ( -16.058 30.190 0.000) 34.195 12.087 ( -13.434 26.407 0.000) 29.628 13.298 ( 7.598 7.548 0.000) 10.710 13.595 ( 4.346 2.483 0.000) 5.005 14.044 ( 3.756 -5.339 0.000) 6.528 14.388 ( 10.191 -3.690 0.000) 10.839 15.235 ( -2.290 0.055 0.000) 2.290 15.496 ( -7.777 3.001 0.000) 8.336 18.472 ( 3.794 5.797 0.000) 6.928 19.431 ( -3.545 -8.076 0.000) 8.820 19.513 ( 3.385 6.023 0.000) 6.909 20.530 ( -4.600 -9.265 0.000) 10.344 ======================= Grid point 66 (32/120) ======================= q-point: ( 0.42 0.16 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.265 ( -0.635 1.099 0.000) 1.269 2.654 ( -0.824 1.428 0.000) 1.649 2.880 ( 1.281 -2.219 0.000) 2.562 3.108 ( 1.598 -2.768 0.000) 3.196 4.212 ( -0.597 1.033 0.000) 1.193 4.693 ( 0.945 -1.637 0.000) 1.890 5.991 ( -4.417 7.650 0.000) 8.833 6.450 ( 2.607 -4.515 0.000) 5.213 6.583 ( -17.395 30.129 0.000) 34.789 7.111 ( -12.512 21.672 0.000) 25.025 9.936 ( 8.839 -15.309 0.000) 17.677 10.410 ( 8.603 -14.901 0.000) 17.207 11.328 ( -17.259 29.894 0.000) 34.518 12.104 ( -14.924 25.849 0.000) 29.848 13.407 ( -2.997 5.191 0.000) 5.995 13.645 ( -0.309 0.535 0.000) 0.618 14.047 ( 4.838 -8.379 0.000) 9.675 14.464 ( 4.821 -8.351 0.000) 9.643 15.213 ( -0.780 1.350 0.000) 1.559 15.438 ( -3.833 6.639 0.000) 7.666 18.541 ( -1.834 3.176 0.000) 3.667 19.352 ( 2.716 -4.705 0.000) 5.432 19.580 ( -1.965 3.404 0.000) 3.931 20.434 ( 2.968 -5.140 0.000) 5.935 ======================= Grid point 82 (33/120) ======================= q-point: ( 0.21 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.422 ( -2.264 -3.921 0.000) 4.528 2.779 ( -1.237 -2.142 0.000) 2.474 2.912 ( 0.309 0.535 0.000) 0.618 3.112 ( -0.819 -1.418 0.000) 1.637 3.459 ( 9.982 17.289 0.000) 19.964 5.099 ( -5.102 -8.837 0.000) 10.204 5.838 ( 13.049 22.602 0.000) 26.098 6.271 ( 1.537 2.662 0.000) 3.074 6.349 ( 11.856 20.536 0.000) 23.713 7.660 ( -7.404 -12.825 0.000) 14.809 8.705 ( 12.791 22.154 0.000) 25.581 9.360 ( 9.832 17.030 0.000) 19.665 11.570 ( 8.800 15.242 0.000) 17.599 12.283 ( 7.770 13.458 0.000) 15.540 12.304 ( 9.585 16.602 0.000) 19.171 12.912 ( 7.873 13.636 0.000) 15.746 13.913 ( 3.737 6.472 0.000) 7.473 13.939 ( 4.121 7.138 0.000) 8.242 15.283 ( 1.392 2.410 0.000) 2.783 15.835 ( -2.202 -3.814 0.000) 4.404 18.142 ( 3.070 5.317 0.000) 6.140 19.190 ( 4.112 7.123 0.000) 8.224 19.861 ( -6.736 -11.667 0.000) 13.471 21.045 ( -7.640 -13.233 0.000) 15.280 ======================= Grid point 83 (34/120) ======================= q-point: ( 0.26 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 543 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.354 ( -1.966 -2.049 0.000) 2.840 2.737 ( -1.385 -1.272 0.000) 1.880 2.901 ( -0.899 -1.352 0.000) 1.624 3.083 ( -0.220 -2.360 0.000) 2.370 3.792 ( 9.613 13.284 0.000) 16.397 4.908 ( -5.419 -8.566 0.000) 10.136 6.142 ( -0.728 13.436 0.000) 13.456 6.325 ( 4.350 -1.374 0.000) 4.562 6.750 ( 3.905 28.484 0.000) 28.751 7.498 ( -5.334 4.571 0.000) 7.025 9.113 ( 15.903 7.373 0.000) 17.529 9.681 ( 13.109 5.224 0.000) 14.111 11.790 ( -6.536 25.802 0.000) 26.617 12.479 ( -5.234 22.391 0.000) 22.995 12.711 ( 20.053 8.381 0.000) 21.734 13.231 ( 14.612 6.377 0.000) 15.943 13.991 ( 0.761 1.202 0.000) 1.423 14.069 ( 5.393 2.222 0.000) 5.832 15.298 ( -0.663 -0.084 0.000) 0.668 15.740 ( -4.665 -2.195 0.000) 5.156 18.286 ( 5.313 7.354 0.000) 9.073 19.347 ( 4.935 7.536 0.000) 9.008 19.627 ( -6.530 -10.811 0.000) 12.630 20.773 ( -7.833 -12.604 0.000) 14.840 ======================= Grid point 84 (35/120) ======================= q-point: ( 0.32 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 543 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.311 ( -1.542 -0.192 0.000) 1.553 2.706 ( -1.454 0.091 0.000) 1.457 2.863 ( -0.703 -2.643 0.000) 2.734 3.059 ( 0.728 -3.126 0.000) 3.210 4.060 ( 7.444 8.803 0.000) 11.529 4.752 ( -3.603 -5.709 0.000) 6.751 6.154 ( -5.084 3.669 0.000) 6.270 6.362 ( 2.605 -4.215 0.000) 4.954 7.048 ( -5.869 32.641 0.000) 33.165 7.543 ( -7.428 22.909 0.000) 24.083 9.410 ( 16.600 -6.155 0.000) 17.704 9.920 ( 14.673 -7.087 0.000) 16.295 11.897 ( -13.041 29.763 0.000) 32.495 12.583 ( -10.619 25.864 0.000) 27.959 13.132 ( 18.059 6.054 0.000) 19.047 13.506 ( 9.669 3.690 0.000) 10.349 13.969 ( -1.013 -4.657 0.000) 4.766 14.179 ( 7.745 -3.570 0.000) 8.528 15.272 ( -1.723 -0.136 0.000) 1.729 15.639 ( -5.591 0.744 0.000) 5.641 18.461 ( 5.107 7.855 0.000) 9.369 19.416 ( -5.084 -9.761 0.000) 11.005 19.512 ( 4.547 7.641 0.000) 8.892 20.521 ( -6.297 -11.374 0.000) 13.001 ======================= Grid point 85 (36/120) ======================= q-point: ( 0.37 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 543 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.293 ( -1.100 1.090 0.000) 1.549 2.689 ( -1.266 1.361 0.000) 1.859 2.833 ( 0.738 -3.021 0.000) 3.109 3.045 ( 1.587 -3.411 0.000) 3.762 4.218 ( 2.518 3.902 0.000) 4.644 4.669 ( -0.742 -2.819 0.000) 2.915 6.097 ( -3.307 1.778 0.000) 3.754 6.355 ( 2.485 -4.980 0.000) 5.566 7.204 ( -14.680 33.073 0.000) 36.185 7.634 ( -14.019 29.781 0.000) 32.916 9.567 ( 13.667 -15.825 0.000) 20.910 10.048 ( 13.102 -16.302 0.000) 20.914 11.945 ( -16.286 30.480 0.000) 34.559 12.635 ( -13.761 26.433 0.000) 29.801 13.439 ( 7.905 5.895 0.000) 9.861 13.641 ( 2.520 1.905 0.000) 3.159 13.878 ( 1.090 -10.726 0.000) 10.781 14.258 ( 7.740 -8.868 0.000) 11.771 15.246 ( -1.411 0.944 0.000) 1.697 15.571 ( -4.403 3.984 0.000) 5.938 18.599 ( 1.044 6.554 0.000) 6.636 19.268 ( -0.563 -7.764 0.000) 7.784 19.641 ( 0.888 6.488 0.000) 6.548 20.344 ( -0.938 -8.796 0.000) 8.846 ======================= Grid point 102 (37/120) ======================= q-point: ( 0.26 0.26 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.325 ( -0.449 -0.778 0.000) 0.899 2.719 ( -0.293 -0.507 0.000) 0.585 2.858 ( -1.526 -2.644 0.000) 3.053 3.033 ( -1.335 -2.311 0.000) 2.669 4.038 ( 6.076 10.524 0.000) 12.152 4.755 ( -3.561 -6.168 0.000) 7.122 6.256 ( -1.008 -1.746 0.000) 2.016 6.277 ( -0.886 -1.534 0.000) 1.771 7.295 ( 13.852 23.992 0.000) 27.704 7.752 ( 10.206 17.677 0.000) 20.412 9.204 ( 1.014 1.757 0.000) 2.029 9.730 ( -0.131 -0.228 0.000) 0.263 12.237 ( 9.706 16.812 0.000) 19.413 12.867 ( 8.568 14.840 0.000) 17.136 12.929 ( 7.686 13.313 0.000) 15.372 13.390 ( 5.196 8.999 0.000) 10.392 13.959 ( -2.437 -4.221 0.000) 4.874 14.086 ( -0.259 -0.448 0.000) 0.518 15.288 ( -0.430 -0.744 0.000) 0.859 15.694 ( -1.256 -2.175 0.000) 2.511 18.456 ( 5.141 8.904 0.000) 10.282 19.411 ( -5.874 -10.174 0.000) 11.748 19.510 ( 4.791 8.299 0.000) 9.583 20.519 ( -6.952 -12.041 0.000) 13.904 ======================= Grid point 103 (38/120) ======================= q-point: ( 0.32 0.26 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 543 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.318 ( -0.442 0.742 0.000) 0.863 2.716 ( -0.275 0.853 0.000) 0.896 2.803 ( -1.044 -2.957 0.000) 3.136 2.994 ( 0.093 -3.010 0.000) 3.012 4.211 ( 3.656 5.814 0.000) 6.868 4.660 ( -1.674 -3.335 0.000) 3.732 6.168 ( -4.284 -0.784 0.000) 4.355 6.265 ( 1.879 -4.550 0.000) 4.923 7.700 ( -0.687 30.503 0.000) 30.511 8.105 ( -0.435 29.632 0.000) 29.636 9.202 ( 6.515 -13.937 0.000) 15.384 9.689 ( 5.328 -15.305 0.000) 16.206 12.469 ( -7.137 25.302 0.000) 26.289 13.081 ( -5.526 22.368 0.000) 23.040 13.244 ( 16.068 4.958 0.000) 16.815 13.575 ( 7.522 2.925 0.000) 8.071 13.820 ( -5.066 -9.774 0.000) 11.009 14.059 ( 2.586 -8.096 0.000) 8.499 15.273 ( -0.760 0.224 0.000) 0.792 15.657 ( -2.073 0.947 0.000) 2.279 18.634 ( 4.052 8.820 0.000) 9.707 19.219 ( -4.000 -9.471 0.000) 10.281 19.677 ( 3.829 8.481 0.000) 9.305 20.293 ( -4.757 -10.859 0.000) 11.855 ======================= Grid point 104 (39/120) ======================= q-point: ( 0.37 0.26 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.319 ( -0.713 1.235 0.000) 1.426 2.721 ( -0.877 1.519 0.000) 1.754 2.775 ( 1.311 -2.271 0.000) 2.622 2.979 ( 1.635 -2.832 0.000) 3.270 4.275 ( -1.015 1.757 0.000) 2.029 4.628 ( 0.747 -1.295 0.000) 1.495 6.123 ( -0.827 1.432 0.000) 1.653 6.257 ( 2.531 -4.385 0.000) 5.063 7.857 ( -17.157 29.717 0.000) 34.314 8.266 ( -17.299 29.962 0.000) 34.597 9.182 ( 12.058 -20.884 0.000) 24.115 9.649 ( 12.538 -21.716 0.000) 25.075 12.531 ( -14.913 25.830 0.000) 29.826 13.145 ( -13.110 22.707 0.000) 26.219 13.518 ( 0.252 -0.437 0.000) 0.505 13.624 ( 6.581 -11.399 0.000) 13.162 13.666 ( -0.139 0.240 0.000) 0.278 14.035 ( 7.131 -12.351 0.000) 14.261 15.268 ( -0.547 0.948 0.000) 1.095 15.643 ( -1.566 2.712 0.000) 3.132 18.732 ( -3.541 6.133 0.000) 7.082 19.118 ( 3.820 -6.616 0.000) 7.640 19.773 ( -3.510 6.079 0.000) 7.020 20.176 ( 4.200 -7.274 0.000) 8.399 ======================= Grid point 123 (40/120) ======================= q-point: ( 0.32 0.32 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.334 ( 0.307 0.532 0.000) 0.614 2.735 ( 0.468 0.810 0.000) 0.936 2.755 ( -0.897 -1.553 0.000) 1.794 2.946 ( -0.807 -1.397 0.000) 1.613 4.293 ( 1.182 2.047 0.000) 2.364 4.615 ( -0.623 -1.080 0.000) 1.247 6.155 ( -0.133 -0.231 0.000) 0.266 6.194 ( -1.230 -2.130 0.000) 2.459 8.269 ( 13.464 23.320 0.000) 26.927 8.684 ( 14.206 24.606 0.000) 28.413 8.861 ( -10.230 -17.719 0.000) 20.460 9.316 ( -11.155 -19.322 0.000) 22.311 12.879 ( 7.161 12.403 0.000) 14.322 13.357 ( 4.243 7.348 0.000) 8.485 13.475 ( 8.385 14.523 0.000) 16.770 13.582 ( -7.302 -12.647 0.000) 14.603 13.626 ( 1.627 2.819 0.000) 3.255 13.854 ( -6.547 -11.339 0.000) 13.094 15.278 ( 0.098 0.170 0.000) 0.197 15.672 ( 0.245 0.425 0.000) 0.490 18.814 ( 4.747 8.222 0.000) 9.494 19.032 ( -4.817 -8.343 0.000) 9.634 19.854 ( 4.797 8.308 0.000) 9.594 20.083 ( -5.267 -9.123 0.000) 10.535 ======================= Grid point 379 (41/120) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.484 ( 0.000 -0.000 21.898) 21.898 0.484 ( 0.000 0.000 21.898) 21.898 1.354 ( 0.000 -0.000 -15.156) 15.156 1.354 ( 0.000 -0.000 -15.156) 15.156 1.956 ( -0.000 0.000 88.455) 88.455 3.217 ( -0.000 -0.000 12.896) 12.896 3.217 ( 0.000 -0.000 12.896) 12.896 3.784 ( 0.000 0.000 -8.515) 8.515 3.784 ( 0.000 0.000 -8.515) 8.515 5.629 ( 0.000 -0.000 -76.769) 76.769 8.673 ( 0.000 0.000 54.139) 54.139 10.357 ( -0.000 -0.000 -20.335) 20.335 10.714 ( 0.000 -0.000 0.843) 0.843 10.714 ( 0.000 0.000 0.843) 0.843 10.758 ( 0.000 0.000 -0.756) 0.756 10.758 ( 0.000 0.000 -0.756) 0.756 11.363 ( 0.000 -0.000 0.474) 0.474 11.363 ( -0.000 0.000 0.474) 0.474 11.390 ( 0.000 0.000 -0.492) 0.492 11.390 ( 0.000 0.000 -0.492) 0.492 21.009 ( 0.000 -0.000 3.031) 3.031 21.219 ( 0.000 -0.000 -4.798) 4.798 22.310 ( 0.000 0.000 5.750) 5.750 22.572 ( 0.000 0.000 -3.986) 3.986 ======================= Grid point 380 (42/120) ======================= q-point: ( 0.05 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 380 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.861 ( 24.372 14.071 13.366) 31.155 1.176 ( 32.884 18.985 16.770) 41.509 1.587 ( 17.850 10.306 -14.827) 25.390 1.914 ( 37.484 21.642 -16.412) 46.290 2.105 ( 14.804 8.547 78.010) 79.861 3.233 ( 1.484 0.857 13.566) 13.674 3.260 ( 4.913 2.836 16.022) 16.997 3.813 ( 2.427 1.401 -8.530) 8.978 3.895 ( 10.172 5.873 -9.011) 14.804 5.635 ( 0.704 0.406 -75.260) 75.265 8.636 ( -3.089 -1.783 52.208) 52.330 10.085 ( -11.414 -6.590 -10.785) 17.030 10.568 ( -6.395 -3.692 4.275) 8.532 10.850 ( 13.923 8.038 5.289) 16.924 10.878 ( 3.410 1.969 -8.480) 9.350 11.228 ( 24.440 14.111 -8.533) 29.483 11.330 ( 3.062 1.768 7.354) 8.160 11.575 ( 10.376 5.991 -3.073) 12.369 11.685 ( 29.630 17.107 11.813) 36.196 13.221 ( 83.707 48.328 -86.207) 129.515 20.477 ( -58.310 -33.665 37.990) 77.309 20.691 ( -25.362 -14.643 1.533) 29.326 21.554 ( -15.106 -8.721 32.708) 37.069 22.466 ( -7.841 -4.527 -7.841) 11.977 ======================= Grid point 381 (43/120) ======================= q-point: ( 0.11 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 380 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.458 ( 24.718 14.271 9.507) 30.084 1.683 ( 13.356 7.711 36.897) 39.991 2.095 ( 23.225 13.409 -15.900) 31.177 2.622 ( 20.786 12.001 33.467) 41.183 2.656 ( 19.279 11.130 -8.865) 23.961 3.294 ( 3.988 2.302 15.769) 16.427 3.624 ( 30.208 17.441 19.241) 39.836 3.903 ( 5.310 3.066 -8.495) 10.477 4.340 ( 29.006 16.747 -8.617) 34.585 5.676 ( 3.185 1.839 -69.270) 69.368 8.534 ( -5.232 -3.021 46.657) 47.047 9.791 ( -13.925 -8.039 -10.241) 19.063 10.437 ( -4.605 -2.659 6.334) 8.270 10.896 ( -0.926 -0.535 -12.607) 12.652 11.298 ( 22.775 13.149 6.404) 27.066 11.516 ( 11.539 6.662 10.511) 16.971 11.742 ( 21.542 12.438 -10.852) 27.139 11.856 ( 13.135 7.583 -4.144) 15.723 12.694 ( 48.058 27.746 21.747) 59.602 14.592 ( 38.224 22.069 -64.547) 78.195 19.431 ( -29.464 -17.011 33.530) 47.768 19.940 ( -35.030 -20.225 -1.183) 40.467 21.339 ( -7.614 -4.396 20.929) 22.701 22.251 ( -9.774 -5.643 -11.489) 16.105 ======================= Grid point 382 (44/120) ======================= q-point: ( 0.16 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 380 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.967 ( 11.843 6.838 31.313) 34.169 1.994 ( 20.203 11.664 8.118) 24.700 2.603 ( 18.053 10.423 -17.949) 27.509 2.782 ( -0.312 -0.180 -9.246) 9.253 3.032 ( 10.829 6.252 30.127) 32.619 3.452 ( 10.265 5.927 18.222) 21.738 4.069 ( 8.822 5.093 -8.136) 13.037 4.488 ( 35.405 20.441 1.321) 40.903 5.230 ( 43.024 24.840 -6.042) 50.046 5.829 ( 11.743 6.780 -50.223) 52.022 8.407 ( -4.965 -2.866 37.138) 37.578 9.423 ( -17.108 -9.877 -8.832) 21.639 10.349 ( -2.879 -1.662 7.610) 8.304 10.869 ( -1.042 -0.601 -12.638) 12.695 11.828 ( 14.260 8.233 9.783) 19.153 11.885 ( 26.160 15.104 6.336) 30.865 12.185 ( 14.516 8.381 -4.627) 17.388 12.278 ( 23.407 13.514 -8.496) 28.332 13.756 ( 40.043 23.119 20.569) 50.606 15.244 ( 19.413 11.208 -37.749) 43.903 18.957 ( -12.863 -7.426 10.204) 18.020 19.155 ( -29.596 -17.087 -0.529) 34.178 21.147 ( -8.779 -5.069 19.585) 22.053 22.014 ( -10.239 -5.912 -12.171) 16.968 ======================= Grid point 383 (45/120) ======================= q-point: ( 0.21 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 380 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.245 ( 11.217 6.476 14.407) 19.373 2.400 ( 14.079 8.128 6.883) 17.654 2.725 ( -3.741 -2.160 -6.092) 7.468 2.905 ( 7.924 4.575 -13.754) 16.520 3.219 ( 6.302 3.638 31.513) 32.343 3.800 ( 18.364 10.603 14.019) 25.421 4.318 ( 12.089 6.980 -7.124) 15.672 5.068 ( 12.592 7.270 -30.921) 34.169 6.100 ( 26.564 15.337 0.993) 30.689 6.451 ( 41.719 24.086 -12.163) 49.684 8.346 ( 1.111 0.641 22.020) 22.057 9.002 ( -17.668 -10.201 -6.047) 21.279 10.299 ( -1.464 -0.845 8.489) 8.656 10.853 ( -0.254 -0.147 -12.460) 12.464 12.171 ( 14.467 8.353 9.040) 18.994 12.504 ( 25.634 14.800 5.567) 30.118 12.530 ( 14.435 8.334 -4.891) 17.371 12.828 ( 22.755 13.137 -6.414) 27.046 14.552 ( 27.135 15.667 16.192) 35.270 15.573 ( 9.014 5.204 -21.123) 23.548 18.579 ( -18.157 -10.483 2.194) 21.080 18.770 ( -4.246 -2.451 -5.332) 7.243 20.926 ( -9.844 -5.684 19.948) 22.959 21.767 ( -10.730 -6.195 -11.853) 17.147 ======================= Grid point 384 (46/120) ======================= q-point: ( 0.26 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 380 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.462 ( 6.109 3.527 -1.677) 7.251 2.629 ( -3.804 -2.196 -4.305) 6.150 2.666 ( 8.650 4.994 5.460) 11.383 3.027 ( 3.247 1.875 -8.091) 8.918 3.378 ( 7.805 4.506 35.212) 36.347 4.258 ( 19.372 11.184 8.139) 23.804 4.625 ( 13.397 7.735 -5.620) 16.459 5.186 ( -0.354 -0.204 -39.717) 39.719 6.569 ( 12.030 6.945 23.954) 27.691 7.423 ( 34.530 19.936 -14.858) 42.550 8.438 ( 1.237 0.714 10.093) 10.194 8.751 ( 6.322 3.650 -2.986) 7.888 10.278 ( -0.374 -0.216 9.156) 9.166 10.857 ( 0.596 0.344 -12.408) 12.427 12.501 ( 13.188 7.614 8.519) 17.449 12.857 ( 13.004 7.508 -5.025) 15.834 13.077 ( 22.507 12.994 4.458) 26.368 13.340 ( 20.325 11.735 -4.893) 23.974 15.046 ( 15.014 8.669 11.635) 20.879 15.691 ( 1.431 0.826 -11.132) 11.254 18.288 ( -6.856 -3.958 4.645) 9.179 18.738 ( 1.078 0.622 -14.035) 14.090 20.685 ( -10.395 -6.002 20.615) 23.855 21.505 ( -11.428 -6.598 -11.285) 17.364 ======================= Grid point 385 (47/120) ======================= q-point: ( 0.32 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 380 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.476 ( -3.626 -2.093 -1.861) 4.582 2.601 ( 0.619 0.357 -9.116) 9.144 2.823 ( 4.928 2.845 4.261) 7.109 3.082 ( 1.692 0.977 -5.153) 5.511 3.601 ( 10.939 6.316 31.952) 34.358 4.685 ( 16.370 9.451 4.824) 19.508 4.932 ( 12.185 7.035 -4.153) 14.670 5.110 ( -5.425 -3.132 -31.435) 32.053 6.694 ( 0.489 0.282 24.168) 24.174 7.677 ( -11.040 -6.374 -17.590) 21.724 8.778 ( 30.586 17.659 11.939) 37.281 9.246 ( 27.858 16.084 -6.634) 32.844 10.278 ( 0.381 0.220 9.721) 9.731 10.880 ( 1.285 0.742 -12.475) 12.563 12.787 ( 10.902 6.294 8.120) 14.981 13.137 ( 10.584 6.110 -5.046) 13.222 13.557 ( 17.998 10.391 3.278) 21.039 13.783 ( 17.091 9.868 -4.239) 20.185 15.283 ( 5.556 3.208 8.038) 10.284 15.661 ( -3.495 -2.018 -4.968) 6.400 18.226 ( 0.876 0.506 5.904) 5.990 18.801 ( 3.893 2.248 -18.132) 18.681 20.439 ( -10.250 -5.918 21.052) 24.151 21.228 ( -11.940 -6.894 -10.541) 17.355 ======================= Grid point 386 (48/120) ======================= q-point: ( 0.37 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 380 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.383 ( -3.716 -2.145 0.560) 4.327 2.593 ( -1.275 -0.736 -9.337) 9.452 2.910 ( 2.621 1.513 3.522) 4.644 3.113 ( 1.033 0.597 -3.800) 3.983 3.874 ( 11.563 6.676 23.164) 26.737 4.956 ( -7.076 -4.086 -19.960) 21.568 5.022 ( 12.024 6.942 2.968) 14.198 5.187 ( 9.277 5.356 -3.009) 11.127 6.666 ( -1.983 -1.145 15.194) 15.365 7.313 ( -16.488 -9.519 -9.746) 21.388 9.530 ( 29.954 17.294 6.781) 35.246 9.913 ( 26.949 15.559 -6.901) 31.874 10.293 ( 0.750 0.433 10.225) 10.262 10.915 ( 1.585 0.915 -12.629) 12.761 13.012 ( 8.018 4.629 7.792) 12.101 13.353 ( 7.636 4.409 -4.980) 10.126 13.923 ( 12.953 7.478 2.196) 15.117 14.144 ( 13.366 7.717 -4.821) 16.169 15.336 ( -0.444 -0.256 5.856) 5.878 15.546 ( -5.871 -3.390 -0.856) 6.833 18.296 ( 4.481 2.587 6.297) 8.150 18.905 ( 4.585 2.647 -19.676) 20.376 20.209 ( -8.979 -5.184 21.017) 23.436 20.948 ( -11.505 -6.642 -9.589) 16.384 ======================= Grid point 387 (49/120) ======================= q-point: ( 0.42 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 380 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.309 ( -2.433 -1.405 2.078) 3.494 2.555 ( -1.606 -0.927 -7.834) 8.051 2.954 ( 1.231 0.711 3.175) 3.479 3.133 ( 0.604 0.349 -3.231) 3.305 4.124 ( 9.114 5.262 14.823) 18.179 4.799 ( -5.705 -3.294 -10.854) 12.697 5.250 ( 7.259 4.191 1.892) 8.593 5.365 ( 5.655 3.265 -2.239) 6.903 6.625 ( -1.145 -0.661 7.261) 7.380 6.958 ( -12.869 -7.430 -4.898) 15.646 10.133 ( 20.282 11.710 5.380) 24.029 10.310 ( 0.693 0.400 10.635) 10.665 10.467 ( 19.052 11.000 -6.450) 22.926 10.951 ( 1.313 0.758 -12.806) 12.896 13.164 ( 4.861 2.806 7.540) 9.399 13.497 ( 4.546 2.625 -4.879) 7.166 14.168 ( 7.763 4.482 1.278) 9.054 14.410 ( 8.985 5.187 -6.889) 12.454 15.293 ( -2.576 -1.487 5.159) 5.955 15.402 ( -5.871 -3.390 2.496) 7.224 18.413 ( 4.847 2.798 6.151) 8.316 19.003 ( 3.361 1.940 -19.668) 20.047 20.028 ( -6.022 -3.477 20.236) 21.397 20.699 ( -9.128 -5.270 -8.492) 13.535 ======================= Grid point 388 (50/120) ======================= q-point: ( 0.47 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 380 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.271 ( -0.834 -0.482 2.846) 3.005 2.527 ( -0.674 -0.389 -6.909) 6.953 2.972 ( 0.355 0.205 3.057) 3.084 3.142 ( 0.203 0.117 -3.038) 3.047 4.280 ( 3.591 2.073 9.737) 10.583 4.703 ( -2.162 -1.248 -6.103) 6.593 5.365 ( 2.418 1.396 1.378) 3.114 5.454 ( 1.883 1.087 -1.850) 2.855 6.622 ( 0.995 0.574 2.493) 2.745 6.727 ( -6.273 -3.622 -1.220) 7.345 10.322 ( 0.278 0.161 10.873) 10.877 10.463 ( 7.216 4.166 5.028) 9.732 10.780 ( 6.930 4.001 -6.199) 10.122 10.973 ( 0.510 0.295 -12.924) 12.937 13.241 ( 1.624 0.937 7.398) 7.632 13.569 ( 1.501 0.867 -4.807) 5.110 14.291 ( 2.575 1.486 0.657) 3.045 14.559 ( 3.366 1.943 -9.680) 10.431 15.245 ( -0.985 -0.568 5.597) 5.712 15.291 ( -3.029 -1.749 5.163) 6.236 18.502 ( 2.204 1.273 5.819) 6.351 19.055 ( 1.046 0.604 -18.620) 18.660 19.934 ( -1.919 -1.108 18.784) 18.914 20.541 ( -3.720 -2.148 -7.597) 8.728 ======================= Grid point 399 (51/120) ======================= q-point: ( 0.05 0.05 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 380 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.315 ( 15.250 26.413 10.057) 32.115 1.584 ( 9.175 15.891 33.147) 37.887 1.965 ( 13.922 24.113 -15.276) 31.759 2.472 ( 14.225 24.638 52.302) 59.539 2.506 ( 15.064 26.092 -20.833) 36.629 3.276 ( 2.038 3.530 15.125) 15.665 3.454 ( 11.905 20.620 20.563) 31.460 3.875 ( 2.774 4.805 -8.533) 10.179 4.171 ( 13.130 22.742 -9.036) 27.771 5.659 ( 1.264 2.190 -71.570) 71.615 8.566 ( -2.790 -4.832 48.490) 48.810 9.875 ( -7.527 -13.038 -10.330) 18.258 10.630 ( 0.243 0.421 3.929) 3.958 10.747 ( 2.709 4.693 2.177) 5.840 11.174 ( 2.432 4.212 -4.318) 6.504 11.323 ( 7.265 12.583 -8.094) 16.631 11.637 ( 9.682 16.770 5.821) 20.220 11.871 ( 12.553 21.742 -5.083) 25.614 12.372 ( 26.793 46.407 21.328) 57.675 14.324 ( 27.085 46.913 -73.193) 91.058 19.640 ( -21.184 -36.692 39.765) 58.106 20.160 ( -19.817 -34.324 -0.669) 39.640 21.387 ( -4.408 -7.635 22.140) 23.830 22.313 ( -5.507 -9.539 -10.887) 15.487 ======================= Grid point 400 (52/120) ======================= q-point: ( 0.11 0.05 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 722 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.845 ( 13.622 18.717 15.244) 27.718 1.865 ( 11.378 12.777 28.265) 33.039 2.473 ( 14.828 20.898 -17.522) 31.042 2.772 ( 2.143 2.373 -12.793) 13.186 2.915 ( 11.615 12.074 33.481) 37.439 3.397 ( 5.591 8.565 18.066) 20.760 4.013 ( 5.790 8.065 -8.328) 12.958 4.154 ( 29.526 31.626 9.554) 44.309 4.864 ( 30.839 34.011 -6.674) 46.393 5.745 ( 5.214 5.382 -60.151) 60.616 8.449 ( -4.178 -4.966 41.053) 41.562 9.560 ( -12.125 -14.168 -9.455) 20.908 10.539 ( -11.806 10.855 6.385) 17.262 10.947 ( 4.748 3.717 -8.879) 10.733 11.291 ( 14.846 1.143 6.870) 16.399 11.683 ( 25.124 -2.512 -8.035) 26.497 12.047 ( 9.137 28.296 5.744) 30.285 12.313 ( 11.141 24.036 -5.505) 27.058 13.384 ( 34.243 37.315 22.380) 55.370 15.063 ( 18.552 21.646 -46.123) 54.222 19.082 ( -13.090 -15.125 17.776) 26.761 19.414 ( -24.720 -28.812 -1.166) 37.981 21.218 ( -6.290 -7.295 19.731) 21.957 22.099 ( -7.638 -8.839 -12.126) 16.838 ======================= Grid point 401 (53/120) ======================= q-point: ( 0.16 0.05 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 722 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.127 ( 10.311 8.815 21.240) 25.203 2.295 ( 11.917 16.018 7.498) 21.327 2.754 ( -2.233 -2.291 -8.033) 8.647 2.843 ( 7.617 10.519 -15.150) 19.955 3.152 ( 6.463 5.595 30.335) 31.516 3.689 ( 12.057 18.104 16.274) 27.165 4.241 ( 8.365 11.926 -7.653) 16.455 4.891 ( 20.019 16.939 -16.621) 31.048 5.816 ( 30.660 29.887 -6.543) 43.314 6.059 ( 24.926 17.441 -24.658) 39.160 8.347 ( -1.829 -2.391 28.710) 28.867 9.165 ( -15.059 -15.052 -7.367) 22.530 10.462 ( -10.006 11.823 7.777) 17.332 10.982 ( -6.353 10.774 -12.595) 17.750 11.692 ( 28.980 -5.068 10.198) 31.137 12.124 ( 27.177 -3.149 -7.059) 28.255 12.515 ( 9.973 29.205 4.898) 31.248 12.759 ( 11.897 22.938 -4.711) 26.266 14.262 ( 27.753 25.039 18.643) 41.770 15.480 ( 10.459 11.063 -26.935) 30.940 18.765 ( -18.469 -18.144 1.116) 25.915 18.821 ( -6.419 -6.771 -0.159) 9.331 21.015 ( -7.873 -7.688 19.729) 22.590 21.865 ( -8.734 -8.470 -12.031) 17.111 ======================= Grid point 402 (54/120) ======================= q-point: ( 0.21 0.05 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 722 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.379 ( 8.389 6.426 4.172) 11.361 2.595 ( 6.802 8.731 5.528) 12.371 2.672 ( -2.960 -1.865 -4.739) 5.890 3.000 ( 3.076 3.979 -9.129) 10.422 3.305 ( 5.889 4.997 33.685) 34.559 4.145 ( 13.936 22.894 9.783) 28.531 4.542 ( 9.605 14.693 -6.453) 18.702 5.178 ( 3.463 3.903 -38.469) 38.821 6.404 ( 16.736 13.190 15.763) 26.505 6.983 ( 39.867 26.621 -10.018) 48.974 8.389 ( 5.701 3.753 11.842) 13.668 8.766 ( -10.406 -11.759 -3.446) 16.076 10.424 ( -8.483 12.532 8.580) 17.396 10.981 ( -6.693 12.069 -12.501) 18.621 12.151 ( 26.527 -2.872 9.418) 28.295 12.560 ( 23.650 -0.658 -6.341) 24.494 12.985 ( 11.747 24.416 4.131) 27.408 13.197 ( 13.525 18.340 -3.815) 23.105 14.869 ( 17.861 14.674 13.967) 27.008 15.680 ( 3.238 5.004 -15.112) 16.244 18.367 ( -9.514 -9.591 3.940) 14.072 18.732 ( -0.540 -1.007 -11.191) 11.249 20.785 ( -8.882 -7.928 20.363) 23.588 21.615 ( -9.683 -8.523 -11.552) 17.316 ======================= Grid point 403 (55/120) ======================= q-point: ( 0.26 0.05 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 722 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.505 ( -0.602 0.067 -3.837) 3.884 2.589 ( 0.335 -0.794 -6.047) 6.108 2.786 ( 4.091 5.922 4.214) 8.341 3.066 ( 1.610 1.628 -5.748) 6.188 3.493 ( 8.762 6.756 34.291) 36.032 4.608 ( 11.354 22.451 5.673) 25.790 4.853 ( 8.353 12.810 -6.656) 16.679 5.192 ( -3.580 2.616 -33.887) 34.176 6.663 ( 4.322 2.243 26.305) 26.751 7.700 ( 8.916 4.574 -20.815) 23.101 8.480 ( 14.606 6.614 14.516) 21.628 8.925 ( 23.822 11.908 -5.219) 27.139 10.414 ( -7.503 13.208 9.147) 17.732 10.995 ( -6.026 12.664 -12.429) 18.739 12.557 ( 20.130 0.918 8.587) 21.905 12.936 ( 17.749 2.112 -5.787) 18.788 13.419 ( 12.814 17.297 3.348) 21.785 13.608 ( 14.703 12.805 -3.310) 19.776 15.208 ( 8.509 6.913 9.881) 14.759 15.712 ( -2.602 1.124 -7.810) 8.308 18.218 ( -1.054 -2.559 5.672) 6.311 18.761 ( 2.910 1.686 -16.887) 17.219 20.542 ( -9.249 -7.863 20.946) 24.209 21.347 ( -10.525 -8.756 -10.899) 17.499 ======================= Grid point 404 (56/120) ======================= q-point: ( 0.32 0.05 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 722 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.428 ( -3.881 -2.439 -0.324) 4.596 2.603 ( -0.279 -0.079 -9.777) 9.782 2.887 ( 2.385 2.910 3.526) 5.157 3.100 ( 1.135 0.591 -4.155) 4.348 3.746 ( 10.885 7.612 27.332) 30.388 4.964 ( 1.651 2.800 -12.707) 13.116 5.010 ( 4.122 13.544 -2.993) 14.470 5.238 ( 0.058 17.223 -9.414) 19.628 6.678 ( -1.054 -1.637 19.928) 20.022 7.494 ( -15.225 -10.457 -12.833) 22.491 9.132 ( 33.246 15.837 8.563) 37.808 9.558 ( 29.306 13.875 -7.028) 33.177 10.425 ( -7.009 13.743 9.614) 18.178 11.025 ( -5.510 13.046 -12.485) 18.880 12.878 ( 13.282 3.819 7.906) 15.922 13.228 ( 11.860 3.457 -5.261) 13.427 13.784 ( 12.118 10.581 2.597) 16.296 13.974 ( 14.246 8.229 -3.724) 16.868 15.335 ( 1.500 1.854 7.000) 7.395 15.630 ( -6.112 -1.076 -3.124) 6.948 18.245 ( 3.780 1.503 6.339) 7.532 18.853 ( 4.431 2.850 -19.323) 20.029 20.303 ( -8.724 -7.270 21.148) 24.004 21.067 ( -10.762 -8.721 -10.041) 17.108 ======================= Grid point 405 (57/120) ======================= q-point: ( 0.37 0.05 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 722 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.344 ( -3.086 -1.632 1.540) 3.815 2.578 ( -1.744 -0.542 -8.510) 8.704 2.938 ( 1.389 1.002 3.115) 3.554 3.121 ( 0.921 -0.001 -3.454) 3.574 4.011 ( 10.214 6.603 18.407) 22.063 4.851 ( -4.952 -5.228 -13.951) 15.700 5.278 ( 2.554 17.440 2.396) 17.788 5.428 ( -0.417 17.294 -3.482) 17.646 6.635 ( -1.313 -1.716 11.079) 11.288 7.118 ( -14.522 -8.962 -7.079) 18.475 9.816 ( 27.409 10.189 5.948) 29.841 10.174 ( 25.228 9.517 -6.633) 27.768 10.444 ( -6.966 14.013 9.987) 18.564 11.063 ( -5.494 13.186 -12.621) 19.061 13.105 ( 7.266 5.036 7.392) 11.524 13.428 ( 7.000 3.221 -4.797) 9.077 14.059 ( 9.589 5.288 1.933) 11.120 14.274 ( 11.787 4.735 -5.368) 13.790 15.328 ( -2.294 -0.481 5.541) 6.016 15.492 ( -7.276 -1.913 0.317) 7.530 18.355 ( 5.202 3.202 6.330) 8.796 18.961 ( 4.037 2.738 -19.913) 20.502 20.096 ( -6.788 -5.796 20.736) 22.575 20.798 ( -9.571 -7.900 -8.978) 15.317 ======================= Grid point 406 (58/120) ======================= q-point: ( 0.42 0.05 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 722 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.289 ( -1.778 -0.568 2.679) 3.265 2.544 ( -1.500 -0.143 -7.198) 7.354 2.962 ( 0.824 -0.118 2.972) 3.086 3.133 ( 0.695 -0.405 -3.196) 3.295 4.220 ( 6.509 3.928 11.536) 13.816 4.730 ( -3.277 -3.152 -7.673) 8.919 5.445 ( -1.976 14.193 1.767) 14.439 5.558 ( -3.823 15.190 -2.406) 15.847 6.609 ( 0.158 -0.787 4.895) 4.960 6.826 ( -9.818 -4.876 -2.939) 11.350 10.278 ( 16.796 2.354 5.211) 17.743 10.461 ( -7.310 13.961 10.401) 18.882 10.609 ( 15.874 2.599 -6.361) 17.297 11.095 ( -6.100 13.017 -12.734) 19.204 13.240 ( 2.293 4.711 7.069) 8.799 13.544 ( 3.102 2.032 -4.487) 5.821 14.229 ( 5.727 1.235 1.379) 6.019 14.479 ( 7.478 1.487 -8.085) 11.113 15.276 ( -2.387 -0.051 5.312) 5.824 15.352 ( -5.977 -1.420 3.350) 6.998 18.471 ( 3.703 2.943 5.955) 7.605 19.039 ( 2.032 1.514 -19.088) 19.256 19.958 ( -3.228 -3.313 19.371) 19.915 20.586 ( -5.837 -5.694 -7.881) 11.340 ======================= Grid point 407 (59/120) ======================= q-point: ( 0.47 0.05 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 380 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.270 ( -0.249 0.432 3.059) 3.099 2.529 ( -0.352 0.610 -6.725) 6.762 2.968 ( 0.374 -0.648 2.946) 3.040 3.137 ( 0.389 -0.674 -3.136) 3.231 4.301 ( 0.021 -0.036 8.872) 8.872 4.684 ( 0.375 -0.650 -5.450) 5.501 5.500 ( -6.480 11.224 1.590) 13.058 5.602 ( -7.523 13.029 -2.137) 15.196 6.620 ( 0.695 -1.203 2.115) 2.530 6.698 ( -0.964 1.670 -0.574) 2.012 10.442 ( 3.466 -6.003 5.040) 8.571 10.468 ( -7.903 13.689 10.476) 18.963 10.766 ( 3.102 -5.373 -6.199) 8.771 11.108 ( -7.204 12.478 -12.757) 19.244 13.284 ( -1.809 3.133 6.958) 7.843 13.582 ( -0.218 0.378 -4.380) 4.401 14.286 ( 1.117 -1.935 1.130) 2.504 14.556 ( 1.316 -2.279 -9.846) 10.192 15.266 ( -1.439 2.493 4.798) 5.595 15.273 ( -0.113 0.196 5.675) 5.680 18.523 ( -0.455 0.789 5.699) 5.771 19.063 ( -0.101 0.175 -18.152) 18.153 19.914 ( 0.520 -0.900 18.226) 18.256 20.500 ( 1.014 -1.756 -7.337) 7.612 ======================= Grid point 420 (60/120) ======================= q-point: ( 0.11 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 380 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.079 ( 6.708 11.619 23.635) 27.177 2.278 ( 10.784 18.679 7.406) 22.805 2.763 ( -1.437 -2.489 -9.255) 9.691 2.833 ( 7.163 12.408 -15.198) 20.887 3.120 ( 4.781 8.280 30.529) 31.991 3.686 ( 11.632 20.147 16.811) 28.702 4.234 ( 7.782 13.478 -7.880) 17.445 4.783 ( 15.189 26.308 -9.782) 31.914 5.682 ( 25.507 44.180 -4.951) 51.254 5.933 ( 8.199 14.201 -34.752) 38.427 8.352 ( -2.172 -3.762 30.902) 31.206 9.222 ( -10.729 -18.582 -7.779) 22.823 10.756 ( 3.349 5.800 5.926) 8.943 11.045 ( 5.531 9.579 -2.751) 11.398 11.427 ( 4.998 8.657 2.255) 10.248 11.740 ( 6.277 10.872 -7.685) 14.719 12.590 ( 14.116 24.450 3.805) 28.488 12.777 ( 12.235 21.192 -3.810) 24.766 14.133 ( 19.751 34.209 20.061) 44.304 15.441 ( 8.698 15.066 -29.463) 34.216 18.841 ( -4.839 -8.382 1.920) 9.867 18.844 ( -14.648 -25.371 0.835) 29.308 21.046 ( -5.443 -9.428 19.672) 22.484 21.900 ( -6.059 -10.494 -12.088) 17.115 ======================= Grid point 421 (61/120) ======================= q-point: ( 0.16 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 722 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.316 ( 7.325 9.205 8.041) 14.249 2.585 ( 5.913 10.357 5.705) 13.220 2.696 ( -1.922 -2.030 -6.050) 6.665 2.994 ( 2.687 4.584 -8.282) 9.840 3.270 ( 4.518 6.093 32.015) 32.901 4.178 ( 13.850 28.122 10.182) 32.959 4.549 ( 9.128 17.379 -7.270) 20.933 5.150 ( 6.558 8.930 -33.135) 34.938 6.299 ( 12.492 18.055 4.954) 22.508 6.629 ( 32.948 34.802 -6.560) 48.371 8.344 ( 3.208 3.276 15.160) 15.838 8.821 ( -12.221 -18.011 -4.405) 22.207 10.784 ( -10.836 17.921 7.201) 22.145 11.248 ( -0.875 13.331 -11.248) 17.464 11.680 ( 18.776 4.943 9.722) 21.714 12.103 ( 24.079 1.886 -7.411) 25.264 13.049 ( 10.351 22.849 2.875) 25.249 13.180 ( 10.576 18.234 -2.364) 21.211 14.741 ( 16.289 21.019 16.008) 31.038 15.677 ( 4.591 7.860 -17.973) 20.147 18.418 ( -9.801 -14.251 3.665) 17.680 18.733 ( -1.405 -2.319 -9.366) 9.750 20.837 ( -7.005 -9.613 20.235) 23.471 21.672 ( -7.578 -10.310 -11.694) 17.334 ======================= Grid point 422 (62/120) ======================= q-point: ( 0.21 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 722 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.497 ( 3.820 4.613 -4.487) 7.484 2.584 ( -2.162 -3.469 -3.171) 5.173 2.791 ( 3.226 6.981 3.365) 8.395 3.057 ( 1.298 1.684 -5.303) 5.713 3.430 ( 6.417 7.261 34.416) 35.754 4.698 ( 10.395 29.720 5.698) 31.997 4.864 ( 6.524 13.454 -10.510) 18.276 5.281 ( 0.801 9.080 -31.727) 33.011 6.605 ( 6.344 6.175 24.903) 26.430 7.486 ( 25.980 20.333 -14.525) 36.047 8.413 ( -4.046 -4.405 7.952) 9.950 8.666 ( 15.886 6.903 -2.455) 17.494 10.779 ( -12.020 21.196 8.038) 25.658 11.312 ( -8.971 19.237 -12.623) 24.695 12.133 ( 26.138 1.672 9.945) 28.016 12.562 ( 24.761 1.375 -7.053) 25.782 13.427 ( 8.474 18.461 2.390) 20.453 13.529 ( 10.288 13.929 -1.456) 17.377 15.134 ( 9.728 10.955 11.977) 18.923 15.767 ( -0.674 3.220 -10.583) 11.083 18.210 ( -2.650 -5.304 5.738) 8.251 18.734 ( 1.793 1.220 -15.941) 16.088 20.605 ( -7.879 -9.540 20.879) 24.270 21.421 ( -8.801 -10.435 -11.125) 17.610 ======================= Grid point 423 (63/120) ======================= q-point: ( 0.26 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 722 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.468 ( -3.584 -2.725 -1.007) 4.613 2.599 ( 1.266 0.983 -9.566) 9.699 2.885 ( 1.578 3.473 2.967) 4.832 3.085 ( 0.962 0.206 -4.105) 4.221 3.650 ( 9.021 8.487 30.107) 32.555 4.962 ( -0.618 -1.002 -19.840) 19.875 5.153 ( 5.500 28.186 3.566) 28.938 5.454 ( 0.240 22.472 -13.193) 26.060 6.674 ( -0.023 -0.612 23.933) 23.941 7.627 ( -10.497 -8.817 -16.580) 21.513 8.719 ( 29.120 14.443 11.512) 34.483 9.190 ( 26.705 13.157 -6.857) 30.550 10.792 ( -12.031 22.845 8.496) 27.181 11.349 ( -10.012 21.116 -12.431) 26.470 12.593 ( 22.281 3.023 8.577) 24.065 12.981 ( 19.570 2.580 -6.337) 20.732 13.730 ( 7.782 12.673 2.206) 15.035 13.835 ( 11.035 9.210 -1.570) 14.459 15.323 ( 3.294 4.188 8.740) 10.236 15.731 ( -5.087 0.496 -5.761) 7.702 18.194 ( 2.891 0.471 6.615) 7.235 18.809 ( 3.858 3.029 -19.076) 19.697 20.368 ( -7.954 -9.027 21.241) 24.412 21.149 ( -9.566 -10.494 -10.357) 17.575 ======================= Grid point 424 (64/120) ======================= q-point: ( 0.32 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 722 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.382 ( -3.217 -1.870 1.098) 3.880 2.602 ( -1.107 0.014 -9.090) 9.157 2.928 ( 0.895 0.922 2.658) 2.953 3.100 ( 1.024 -0.740 -3.580) 3.797 3.906 ( 9.783 7.879 21.661) 25.039 4.874 ( -3.882 -5.381 -16.049) 17.367 5.484 ( 0.421 25.655 2.878) 25.819 5.689 ( -2.525 25.446 -6.384) 26.356 6.642 ( -1.574 -1.304 15.916) 16.047 7.286 ( -14.514 -8.818 -9.341) 19.382 9.399 ( 30.147 9.847 7.028) 32.484 9.794 ( 27.166 8.747 -6.959) 29.376 10.817 ( -12.206 23.794 8.813) 28.157 11.391 ( -10.226 21.939 -12.377) 27.186 12.968 ( 15.007 5.139 7.318) 17.469 13.296 ( 12.390 3.385 -5.241) 13.872 13.964 ( 7.450 6.656 2.333) 10.260 14.108 ( 11.580 4.769 -3.133) 12.910 15.359 ( -1.177 0.549 6.658) 6.783 15.614 ( -7.525 -0.605 -2.415) 7.926 18.294 ( 5.358 3.454 6.635) 9.201 18.918 ( 4.269 3.438 -20.101) 20.835 20.148 ( -6.874 -7.749 21.071) 23.480 20.874 ( -9.311 -10.027 -9.347) 16.571 ======================= Grid point 425 (65/120) ======================= q-point: ( 0.37 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 722 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.320 ( -2.342 -0.609 2.562) 3.524 2.574 ( -1.804 0.193 -7.553) 7.768 2.942 ( 0.791 -0.724 2.583) 2.797 3.108 ( 1.132 -1.394 -3.426) 3.868 4.138 ( 7.958 5.644 13.833) 16.927 4.752 ( -3.507 -4.411 -9.484) 11.032 5.690 ( -4.002 20.967 2.498) 21.491 5.866 ( -6.455 24.281 -4.636) 25.548 6.608 ( -1.152 -0.182 9.121) 9.195 6.981 ( -12.355 -2.948 -4.980) 13.643 9.937 ( 23.181 1.539 5.752) 23.933 10.289 ( 21.769 1.468 -6.421) 22.743 10.842 ( -12.700 24.171 9.049) 28.765 11.432 ( -10.721 22.123 -12.436) 27.551 13.224 ( 7.104 6.488 6.335) 11.519 13.491 ( 6.142 2.857 -4.195) 7.968 14.128 ( 6.428 1.278 2.594) 7.049 14.333 ( 10.024 1.003 -5.782) 11.616 15.320 ( -2.673 -0.276 5.765) 6.361 15.470 ( -7.760 -0.137 0.245) 7.765 18.431 ( 4.941 4.319 6.165) 9.004 19.015 ( 2.871 2.469 -19.534) 19.897 19.979 ( -4.170 -5.340 19.909) 21.031 20.629 ( -7.137 -8.567 -8.153) 13.813 ======================= Grid point 426 (66/120) ======================= q-point: ( 0.42 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 722 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.288 ( -1.200 0.513 3.304) 3.553 2.551 ( -1.248 0.882 -6.630) 6.804 2.945 ( 0.907 -1.507 2.611) 3.148 3.111 ( 1.134 -1.781 -3.407) 4.008 4.281 ( 3.187 2.101 9.055) 9.826 4.675 ( -1.026 -2.208 -5.722) 6.218 5.779 ( -7.231 16.388 2.608) 18.101 5.955 ( -10.283 22.128 -4.228) 24.764 6.599 ( -0.166 0.244 5.489) 5.497 6.806 ( -7.996 4.727 -2.283) 9.565 10.230 ( 12.509 -6.971 5.410) 15.309 10.567 ( 11.993 -6.602 -6.097) 14.986 10.858 ( -13.418 24.072 9.171) 29.045 11.458 ( -11.717 21.729 -12.495) 27.668 13.352 ( 0.151 5.972 5.807) 8.331 13.579 ( 1.660 1.279 -3.650) 4.208 14.214 ( 4.034 -2.686 2.748) 5.571 14.468 ( 5.638 -2.680 -8.237) 10.335 15.284 ( -1.102 0.518 5.719) 5.847 15.357 ( -5.396 2.320 2.197) 6.271 18.533 ( 1.573 3.094 5.602) 6.590 19.063 ( 0.696 0.769 -17.765) 17.795 19.898 ( -0.659 -2.442 17.807) 17.985 20.470 ( -1.827 -5.512 -7.140) 9.203 ======================= Grid point 440 (67/120) ======================= q-point: ( 0.16 0.16 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 380 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.484 ( 3.890 6.737 -3.803) 8.659 2.586 ( -2.440 -4.227 -2.802) 5.628 2.801 ( 3.767 6.525 2.878) 8.066 3.054 ( 0.963 1.667 -4.797) 5.169 3.411 ( 4.604 7.974 34.072) 35.294 4.774 ( 16.661 28.857 5.918) 33.843 4.876 ( 6.668 11.549 -13.246) 18.796 5.325 ( 6.189 10.719 -29.030) 31.559 6.581 ( 5.150 8.921 22.720) 24.946 7.334 ( 18.147 31.432 -10.691) 37.837 8.466 ( -8.262 -14.310 2.860) 16.769 8.525 ( 8.415 14.574 0.609) 16.840 11.102 ( 6.342 10.984 6.586) 14.291 11.503 ( 7.180 12.436 -8.761) 16.822 11.887 ( 7.870 13.631 7.166) 17.294 12.252 ( 7.987 13.834 -7.090) 17.477 13.453 ( 9.667 16.744 1.773) 19.416 13.510 ( 8.209 14.219 -0.715) 16.434 15.102 ( 8.046 13.937 12.981) 20.676 15.791 ( 1.797 3.113 -11.760) 12.297 18.206 ( -3.608 -6.250 5.835) 9.280 18.724 ( 0.774 1.340 -15.587) 15.663 20.626 ( -6.235 -10.799 20.857) 24.300 21.445 ( -6.823 -11.818 -11.205) 17.657 ======================= Grid point 441 (68/120) ======================= q-point: ( 0.21 0.16 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 722 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.496 ( -2.925 -3.459 -1.231) 4.694 2.585 ( 2.041 2.453 -9.219) 9.755 2.894 ( 1.432 3.159 2.314) 4.169 3.073 ( 0.414 -0.053 -3.781) 3.804 3.602 ( 6.780 9.381 31.279) 33.352 4.964 ( -0.847 -1.315 -21.813) 21.869 5.323 ( 10.721 29.443 3.679) 31.550 5.629 ( 7.141 22.060 -13.524) 26.843 6.675 ( 0.536 1.579 25.513) 25.568 7.675 ( -2.249 -3.190 -19.161) 19.554 8.459 ( 14.762 12.758 13.683) 23.831 8.930 ( 17.907 16.177 -6.276) 24.935 11.242 ( -8.117 22.584 6.968) 24.989 11.715 ( -2.487 18.652 -12.210) 22.431 12.238 ( 18.788 9.080 9.534) 22.942 12.632 ( 20.913 5.901 -6.955) 22.815 13.740 ( 6.218 12.292 1.435) 13.850 13.772 ( 7.493 9.978 0.062) 12.478 15.309 ( 3.982 6.097 10.159) 12.500 15.803 ( -2.201 0.190 -7.582) 7.898 18.159 ( 1.347 0.370 6.946) 7.085 18.782 ( 2.811 3.466 -18.976) 19.493 20.400 ( -6.866 -10.319 21.298) 24.642 21.191 ( -8.051 -11.906 -10.524) 17.814 ======================= Grid point 442 (69/120) ======================= q-point: ( 0.26 0.16 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 722 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.415 ( -2.732 -2.247 0.813) 3.629 2.616 ( -0.055 0.656 -9.370) 9.393 2.926 ( 0.223 0.534 1.929) 2.014 3.073 ( 0.561 -1.365 -3.469) 3.769 3.833 ( 8.161 9.140 23.909) 26.866 4.883 ( -3.362 -5.273 -17.556) 18.637 5.736 ( 2.997 26.761 2.748) 27.068 5.960 ( 2.636 23.863 -8.621) 25.509 6.677 ( -1.730 2.627 20.003) 20.249 7.441 ( -11.620 -7.406 -11.466) 17.926 9.000 ( 25.515 12.157 8.543) 29.526 9.437 ( 22.508 10.441 -7.225) 25.842 11.312 ( -12.249 26.976 7.308) 30.515 11.820 ( -9.277 23.885 -12.415) 28.472 12.686 ( 21.361 6.119 8.279) 23.712 13.048 ( 19.145 4.091 -6.362) 20.585 13.934 ( 4.449 7.299 1.856) 8.747 13.986 ( 7.861 5.559 -0.498) 9.641 15.380 ( 0.054 1.473 7.969) 8.104 15.727 ( -5.532 -0.877 -4.652) 7.281 18.242 ( 4.712 4.115 7.033) 9.413 18.884 ( 3.862 4.186 -20.289) 21.073 20.180 ( -6.488 -9.159 21.290) 24.067 20.922 ( -8.516 -11.623 -9.586) 17.307 ======================= Grid point 443 (70/120) ======================= q-point: ( 0.32 0.16 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 722 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.355 ( -2.279 -0.697 2.506) 3.458 2.607 ( -1.333 0.554 -7.842) 7.974 2.922 ( 0.126 -1.422 1.889) 2.368 3.068 ( 1.027 -2.364 -3.527) 4.368 4.062 ( 7.780 7.258 15.975) 19.194 4.765 ( -3.424 -5.060 -11.015) 12.595 5.967 ( -3.130 18.860 2.811) 19.324 6.189 ( -1.711 18.768 -7.714) 20.363 6.689 ( -3.959 9.770 14.085) 17.593 7.202 ( -11.841 3.126 -6.829) 14.022 9.524 ( 24.171 2.218 6.563) 25.144 9.903 ( 22.177 1.595 -6.664) 23.211 11.364 ( -14.113 28.748 7.492) 32.890 11.889 ( -11.643 25.849 -12.227) 30.874 13.085 ( 15.967 6.111 6.301) 18.221 13.367 ( 12.000 3.473 -5.035) 13.470 14.052 ( 3.675 1.908 3.027) 5.129 14.169 ( 8.875 1.119 -2.653) 9.331 15.362 ( -2.223 -0.203 6.628) 6.994 15.605 ( -7.108 -0.195 -2.478) 7.531 18.388 ( 5.534 5.658 6.462) 10.218 18.990 ( 3.263 3.422 -19.931) 20.484 19.995 ( -4.653 -6.878 20.333) 21.964 20.661 ( -7.614 -10.644 -8.374) 15.536 ======================= Grid point 444 (71/120) ======================= q-point: ( 0.37 0.16 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 722 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.320 ( -1.669 0.679 3.586) 4.013 2.588 ( -1.615 1.220 -6.556) 6.861 2.908 ( 0.764 -2.544 1.986) 3.316 3.062 ( 1.499 -2.985 -3.701) 4.986 4.239 ( 4.990 4.157 9.964) 11.894 4.673 ( -1.831 -3.272 -6.414) 7.429 6.034 ( -5.232 10.551 3.460) 12.275 6.288 ( -3.439 10.528 -7.816) 13.556 6.727 ( -7.883 17.361 10.678) 21.854 7.092 ( -11.946 15.702 -4.374) 20.209 9.877 ( 18.102 -7.381 5.970) 20.441 10.228 ( 17.255 -7.467 -6.121) 19.772 11.398 ( -15.524 29.257 7.600) 33.982 11.935 ( -13.272 26.272 -12.211) 31.866 13.360 ( 7.412 6.475 4.527) 10.833 13.541 ( 4.741 1.895 -3.709) 6.311 14.109 ( 3.664 -3.070 4.518) 6.578 14.313 ( 7.970 -3.054 -5.362) 10.079 15.318 ( -2.176 0.174 6.083) 6.462 15.490 ( -6.435 2.065 -0.866) 6.813 18.531 ( 3.517 5.363 5.583) 8.503 19.055 ( 1.241 1.265 -17.560) 17.649 19.887 ( -1.495 -3.464 17.605) 18.004 20.452 ( -4.235 -8.560 -7.033) 11.860 ======================= Grid point 445 (72/120) ======================= q-point: ( 0.42 0.16 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 380 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.309 ( -0.883 1.529 3.949) 4.326 2.580 ( -1.081 1.873 -6.088) 6.461 2.901 ( 1.539 -2.665 2.041) 3.693 3.060 ( 1.807 -3.130 -3.782) 5.232 4.307 ( -0.284 0.492 7.640) 7.661 4.639 ( 0.781 -1.352 -4.819) 5.066 6.036 ( -4.623 8.007 3.902) 10.036 6.308 ( -3.959 6.857 -7.839) 11.142 6.748 ( -11.191 19.384 9.664) 24.380 7.072 ( -12.042 20.857 -3.709) 24.368 10.001 ( 8.647 -14.976 5.850) 18.256 10.345 ( 8.532 -14.778 -5.924) 18.063 11.411 ( -16.721 28.962 7.638) 34.303 11.953 ( -14.860 25.737 -12.231) 32.137 13.464 ( -2.444 4.232 3.871) 6.234 13.589 ( 0.368 -0.637 -3.375) 3.454 14.125 ( 3.270 -5.664 5.302) 8.420 14.371 ( 3.845 -6.660 -6.632) 10.156 15.299 ( -0.645 1.118 6.002) 6.139 15.439 ( -2.969 5.142 -0.192) 5.941 18.595 ( -1.652 2.862 5.064) 6.047 19.069 ( 0.082 -0.143 -15.546) 15.547 19.860 ( 0.702 -1.216 15.430) 15.493 20.365 ( 2.704 -4.683 -6.308) 8.308 ======================= Grid point 461 (73/120) ======================= q-point: ( 0.21 0.21 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 380 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.429 ( -1.666 -2.886 0.725) 3.410 2.619 ( 0.538 0.932 -9.411) 9.472 2.927 ( 0.137 0.237 1.516) 1.540 3.060 ( -0.643 -1.114 -3.345) 3.583 3.807 ( 6.012 10.413 24.699) 27.470 4.886 ( -3.077 -5.330 -18.125) 19.142 5.862 ( 12.635 21.884 2.130) 25.359 6.052 ( 9.784 16.946 -7.789) 21.061 6.721 ( 2.612 4.525 20.300) 20.962 7.513 ( -5.037 -8.724 -12.485) 16.042 8.821 ( 11.274 19.527 9.487) 24.462 9.277 ( 9.811 16.993 -7.311) 20.940 11.639 ( 8.634 14.955 6.055) 18.299 12.047 ( 8.086 14.006 -11.205) 19.675 12.499 ( 8.951 15.504 8.015) 19.615 12.828 ( 7.829 13.560 -6.713) 17.036 13.936 ( 3.983 6.900 1.517) 8.110 13.944 ( 4.103 7.107 0.555) 8.225 15.387 ( 0.959 1.660 8.575) 8.787 15.774 ( -1.638 -2.836 -5.525) 6.423 18.219 ( 3.019 5.229 7.236) 9.424 18.870 ( 2.855 4.945 -20.375) 21.160 20.190 ( -5.757 -9.972 21.368) 24.273 20.938 ( -7.322 -12.681 -9.670) 17.548 ======================= Grid point 462 (74/120) ======================= q-point: ( 0.26 0.21 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 722 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.381 ( -1.435 -1.079 2.508) 3.085 2.628 ( -0.266 0.627 -7.915) 7.945 2.912 ( -0.778 -1.733 1.171) 2.231 3.032 ( -0.197 -2.495 -3.467) 4.276 4.017 ( 6.369 8.726 17.267) 20.368 4.770 ( -3.258 -5.380 -11.896) 13.457 6.161 ( 0.136 12.788 1.635) 12.893 6.277 ( 3.605 5.346 -3.292) 7.240 6.899 ( 2.213 19.969 11.599) 23.199 7.411 ( -3.942 6.384 -7.725) 10.769 9.199 ( 15.217 7.024 7.438) 18.336 9.603 ( 13.403 5.602 -6.857) 16.064 11.856 ( -6.261 25.066 5.820) 26.483 12.282 ( -1.588 20.225 -12.086) 23.614 12.850 ( 15.248 10.110 7.403) 19.736 13.149 ( 15.247 5.755 -6.399) 17.508 14.030 ( 1.587 2.246 2.600) 3.785 14.067 ( 4.345 2.448 0.042) 4.987 15.389 ( -1.068 -0.373 7.356) 7.443 15.697 ( -3.979 -1.956 -4.026) 5.989 18.358 ( 5.002 6.993 6.714) 10.909 18.973 ( 2.988 4.261 -20.184) 20.844 20.003 ( -4.711 -7.766 20.571) 22.487 20.679 ( -7.390 -11.907 -8.501) 16.391 ======================= Grid point 463 (75/120) ======================= q-point: ( 0.32 0.21 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 722 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.355 ( -1.260 0.663 3.893) 4.145 2.627 ( -0.968 1.397 -6.371) 6.594 2.874 ( -0.400 -3.129 1.151) 3.358 3.006 ( 0.775 -3.582 -3.924) 5.370 4.198 ( 5.173 5.928 10.945) 13.479 4.672 ( -2.215 -3.852 -7.047) 8.331 6.185 ( -4.268 3.438 2.621) 6.075 6.328 ( 0.894 -1.356 -2.779) 3.219 7.136 ( -5.483 29.361 7.268) 30.740 7.484 ( -6.815 23.211 -5.314) 24.768 9.486 ( 16.178 -5.884 6.689) 18.469 9.852 ( 14.910 -6.599 -6.069) 17.398 11.960 ( -12.570 28.776 5.789) 31.931 12.415 ( -9.049 24.700 -12.204) 28.998 13.211 ( 15.034 6.026 4.831) 16.902 13.431 ( 10.720 2.453 -5.275) 12.196 14.045 ( 0.377 -2.397 4.841) 5.415 14.154 ( 5.618 -2.594 -1.554) 6.380 15.356 ( -1.902 -0.228 6.585) 6.858 15.607 ( -4.837 0.372 -2.958) 5.682 18.521 ( 4.697 7.231 5.640) 10.304 19.047 ( 1.420 1.745 -17.526) 17.670 19.880 ( -2.049 -4.015 17.578) 18.147 20.444 ( -5.793 -10.488 -7.000) 13.876 ======================= Grid point 464 (76/120) ======================= q-point: ( 0.37 0.21 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 722 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.347 ( -1.220 1.789 4.655) 5.134 2.624 ( -1.390 2.274 -5.458) 6.074 2.844 ( 1.080 -3.582 1.216) 3.933 2.989 ( 1.829 -4.019 -4.320) 6.178 4.307 ( 1.829 2.544 7.163) 7.819 4.619 ( -0.374 -2.048 -4.525) 4.981 6.139 ( -2.785 1.601 3.531) 4.774 6.319 ( 1.074 -2.736 -3.106) 4.277 7.277 ( -13.907 31.251 6.201) 34.763 7.581 ( -13.630 29.285 -4.723) 32.645 9.641 ( 13.349 -15.360 6.458) 21.350 9.987 ( 13.038 -15.826 -5.528) 21.237 12.007 ( -15.701 29.401 5.778) 33.828 12.475 ( -13.137 25.686 -12.197) 31.323 13.473 ( 7.912 3.917 1.333) 8.929 13.556 ( 2.101 -0.760 -3.628) 4.261 14.013 ( 1.629 -5.735 7.731) 9.762 14.209 ( 5.808 -6.981 -3.281) 9.655 15.328 ( -1.360 0.816 6.238) 6.436 15.546 ( -3.723 3.143 -2.355) 5.412 18.646 ( 0.952 5.796 4.456) 7.373 19.059 ( 0.203 -0.972 -13.056) 13.094 19.846 ( 0.080 -0.406 12.871) 12.878 20.283 ( -0.829 -7.851 -5.518) 9.632 ======================= Grid point 481 (77/120) ======================= q-point: ( 0.26 0.26 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 380 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.371 ( 0.052 0.090 4.057) 4.058 2.644 ( 0.525 0.909 -6.173) 6.262 2.862 ( -1.690 -2.926 0.631) 3.438 2.977 ( -1.594 -2.762 -4.004) 5.118 4.182 ( 4.127 7.148 11.359) 14.041 4.672 ( -2.327 -4.031 -7.297) 8.655 6.265 ( -0.808 -1.399 0.763) 1.787 6.283 ( -0.740 -1.282 0.303) 1.511 7.364 ( 13.027 22.564 5.973) 26.730 7.688 ( 10.445 18.091 -5.559) 21.616 9.288 ( 1.050 1.818 7.186) 7.487 9.663 ( 0.214 0.370 -6.035) 6.050 12.291 ( 9.462 16.389 4.627) 19.482 12.629 ( 8.082 13.998 -11.233) 19.683 13.095 ( 7.473 12.943 5.231) 15.835 13.286 ( 4.433 7.678 -6.926) 11.250 14.033 ( -1.011 -1.750 4.566) 4.994 14.087 ( -0.206 -0.357 0.443) 0.605 15.373 ( -0.578 -1.001 6.831) 6.928 15.654 ( -1.192 -2.065 -3.681) 4.386 18.516 ( 4.721 8.177 5.681) 11.019 19.043 ( 1.209 2.095 -17.540) 17.706 19.877 ( -2.376 -4.116 17.593) 18.224 20.442 ( -6.404 -11.091 -6.997) 14.594 ======================= Grid point 482 (78/120) ======================= q-point: ( 0.32 0.26 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 722 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.380 ( -0.247 1.588 5.307) 5.546 2.664 ( -0.099 2.233 -4.632) 5.143 2.803 ( -0.891 -3.539 0.261) 3.659 2.927 ( 0.043 -3.937 -4.946) 6.321 4.300 ( 2.539 3.936 7.145) 8.543 4.609 ( -1.075 -2.286 -4.476) 5.140 6.194 ( -3.341 -0.987 2.086) 4.061 6.264 ( 0.950 -3.616 -0.333) 3.754 7.754 ( -0.551 29.671 4.773) 30.057 8.040 ( -0.340 28.674 -5.515) 29.202 9.289 ( 6.284 -13.073 7.289) 16.233 9.634 ( 5.510 -14.478 -5.009) 16.281 12.514 ( -7.217 24.710 3.976) 26.048 12.864 ( -0.821 18.165 -12.071) 21.826 13.332 ( 7.524 5.726 1.175) 9.528 13.454 ( 9.172 -0.372 -5.532) 10.717 13.969 ( -2.149 -4.362 7.823) 9.211 14.063 ( 1.698 -6.196 0.897) 6.487 15.354 ( -0.842 0.059 6.438) 6.493 15.618 ( -1.859 0.637 -3.527) 4.038 18.676 ( 3.555 7.699 4.024) 9.387 19.048 ( -0.639 -1.846 -11.421) 11.587 19.844 ( 0.395 0.731 11.225) 11.256 20.237 ( -4.178 -9.550 -5.007) 11.564 ======================= Grid point 483 (79/120) ======================= q-point: ( 0.37 0.26 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 380 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.387 ( -1.100 1.905 5.853) 6.253 2.678 ( -1.564 2.709 -3.991) 5.071 2.773 ( 1.681 -2.911 0.159) 3.365 2.906 ( 2.231 -3.865 -5.518) 7.097 4.344 ( -0.656 1.136 5.577) 5.729 4.588 ( 0.548 -0.950 -3.535) 3.701 6.157 ( -0.495 0.857 2.735) 2.909 6.252 ( 1.870 -3.239 -0.664) 3.799 7.909 ( -16.689 28.907 4.564) 33.689 8.194 ( -16.396 28.399 -5.877) 33.315 9.272 ( 11.265 -19.511 7.403) 23.715 9.601 ( 12.047 -20.867 -4.448) 24.502 12.573 ( -14.491 25.100 3.763) 29.226 12.951 ( -11.230 19.451 -12.739) 25.821 13.440 ( 4.548 -7.878 -4.765) 10.269 13.546 ( 0.067 -0.115 -1.747) 1.752 13.912 ( 1.827 -3.165 10.247) 10.879 14.041 ( 4.946 -8.566 1.357) 9.984 15.347 ( -0.489 0.846 6.286) 6.361 15.605 ( -1.299 2.249 -3.488) 4.349 18.761 ( -2.937 5.087 2.738) 6.481 19.018 ( 1.606 -2.782 -7.409) 8.076 19.867 ( -1.256 2.175 7.066) 7.499 20.137 ( 3.530 -6.115 -3.545) 7.901 ======================= Grid point 502 (80/120) ======================= q-point: ( 0.32 0.32 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 380 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.410 ( 0.585 1.013 6.617) 6.719 2.712 ( 1.153 1.997 -2.228) 3.206 2.743 ( -1.089 -1.887 -0.717) 2.293 2.856 ( -1.442 -2.498 -7.047) 7.615 4.356 ( 0.801 1.388 5.086) 5.332 4.579 ( -0.428 -0.741 -3.229) 3.340 6.177 ( -0.210 -0.364 1.719) 1.770 6.205 ( -1.011 -1.752 0.747) 2.156 8.304 ( 12.705 22.006 3.233) 25.616 8.559 ( 9.777 16.935 -7.498) 20.943 9.002 ( -6.016 -10.420 8.773) 14.890 9.286 ( -10.156 -17.591 -2.936) 20.524 12.932 ( 8.053 13.949 3.738) 16.535 13.129 ( 5.064 8.770 -10.692) 14.727 13.324 ( -4.500 -7.794 -8.108) 12.113 13.518 ( 3.767 6.524 -5.251) 9.183 13.895 ( -1.424 -2.466 10.214) 10.604 13.922 ( -3.386 -5.865 6.347) 9.281 15.357 ( 0.054 0.094 6.297) 6.298 15.629 ( 0.178 0.308 -3.890) 3.906 18.826 ( 3.729 6.459 1.334) 7.577 18.976 ( -2.664 -4.615 -4.348) 6.878 19.904 ( 2.575 4.460 3.931) 6.479 20.061 ( -4.169 -7.221 -2.034) 8.582 ======================= Grid point 758 (81/120) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.951 ( 0.000 0.000 -20.516) 20.516 0.951 ( 0.000 -0.000 -20.516) 20.516 0.951 ( 0.000 0.000 20.516) 20.516 0.951 ( 0.000 0.000 20.516) 20.516 3.529 ( 0.000 0.000 -14.062) 14.062 3.529 ( 0.000 0.000 -14.062) 14.062 3.529 ( -0.000 0.000 14.062) 14.062 3.529 ( -0.000 0.000 14.062) 14.062 3.855 ( 0.000 0.000 -84.445) 84.445 3.855 ( 0.000 -0.000 84.445) 84.445 9.703 ( 0.000 -0.000 -39.015) 39.015 9.703 ( 0.000 0.000 39.015) 39.015 10.737 ( 0.000 0.000 -1.129) 1.129 10.737 ( 0.000 0.000 -1.129) 1.129 10.737 ( 0.000 0.000 1.129) 1.129 10.737 ( 0.000 0.000 1.129) 1.129 11.376 ( 0.000 -0.000 -0.684) 0.684 11.376 ( 0.000 0.000 -0.684) 0.684 11.376 ( -0.000 0.000 0.684) 0.684 11.376 ( 0.000 0.000 0.684) 0.684 21.102 ( 0.000 0.000 -5.206) 5.206 21.102 ( 0.000 0.000 5.206) 5.206 22.453 ( 0.000 0.000 -6.555) 6.555 22.453 ( -0.000 0.000 6.555) 6.555 ======================= Grid point 760 (82/120) ======================= q-point: ( 0.05 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.215 ( 19.407 11.205 -17.704) 28.559 1.215 ( 19.407 11.205 17.704) 28.559 1.531 ( 35.577 20.540 -17.295) 44.573 1.531 ( 35.577 20.540 17.295) 44.573 3.555 ( 2.281 1.317 -14.269) 14.510 3.555 ( 2.281 1.317 14.269) 14.510 3.620 ( 8.507 4.911 -15.401) 18.267 3.620 ( 8.507 4.911 15.401) 18.267 3.901 ( 4.574 2.641 -81.773) 81.944 3.901 ( 4.574 2.641 81.773) 81.944 9.597 ( -7.532 -4.349 -34.028) 35.122 9.597 ( -7.532 -4.349 34.028) 35.122 10.699 ( -2.726 -1.574 -7.426) 8.065 10.699 ( -2.726 -1.574 7.426) 8.065 11.022 ( 17.264 9.967 -9.586) 22.120 11.022 ( 17.264 9.967 9.586) 22.120 11.477 ( 7.956 4.594 -5.782) 10.855 11.477 ( 7.956 4.594 5.782) 10.855 12.090 ( 53.243 30.740 -28.369) 67.709 12.090 ( 53.243 30.740 28.369) 67.709 20.718 ( -31.161 -17.991 -0.241) 35.983 20.718 ( -31.161 -17.991 0.241) 35.983 22.179 ( -15.884 -9.171 -19.704) 26.919 22.179 ( -15.884 -9.171 19.704) 26.919 ======================= Grid point 762 (83/120) ======================= q-point: ( 0.11 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.739 ( 23.013 13.286 -15.423) 30.724 1.739 ( 23.013 13.286 15.423) 30.724 2.221 ( 19.363 11.179 -19.417) 29.613 2.221 ( 19.363 11.179 19.417) 29.613 3.643 ( 5.288 3.053 -14.717) 15.934 3.643 ( 5.288 3.053 14.717) 15.934 3.871 ( 8.199 4.734 -27.517) 29.100 3.871 ( 8.199 4.734 27.517) 29.100 4.232 ( 28.927 16.701 -32.772) 46.794 4.232 ( 28.927 16.701 32.772) 46.794 9.374 ( -11.110 -6.414 -28.799) 31.527 9.374 ( -11.110 -6.414 28.799) 31.527 10.631 ( -2.697 -1.557 -10.965) 11.399 10.631 ( -2.697 -1.557 10.965) 11.399 11.495 ( 22.639 13.071 -10.926) 28.333 11.495 ( 22.639 13.071 10.926) 28.333 11.722 ( 12.277 7.088 -7.937) 16.247 11.722 ( 12.277 7.088 7.937) 16.247 13.386 ( 50.484 29.147 -42.870) 72.360 13.386 ( 50.484 29.147 42.870) 72.360 19.856 ( -36.578 -21.119 -8.381) 43.061 19.856 ( -36.578 -21.119 8.381) 43.061 21.870 ( -10.758 -6.211 -22.991) 26.132 21.870 ( -10.758 -6.211 22.991) 26.132 ======================= Grid point 764 (84/120) ======================= q-point: ( 0.16 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.244 ( 18.943 10.937 -14.326) 26.148 2.244 ( 18.943 10.937 14.326) 26.148 2.477 ( 4.732 2.732 -17.189) 18.036 2.477 ( 4.732 2.732 17.189) 18.036 3.816 ( 9.629 5.560 -14.547) 18.310 3.816 ( 9.629 5.560 14.547) 18.310 4.022 ( 5.624 3.247 -47.608) 48.048 4.022 ( 5.624 3.247 47.608) 48.048 5.159 ( 45.030 25.998 -6.650) 52.419 5.159 ( 45.030 25.998 6.650) 52.419 9.081 ( -13.339 -7.701 -23.178) 27.829 9.081 ( -13.339 -7.701 23.178) 27.829 10.578 ( -1.710 -0.987 -12.698) 12.850 10.578 ( -1.710 -0.987 12.698) 12.850 12.039 ( 14.150 8.169 -8.575) 18.452 12.039 ( 14.150 8.169 8.575) 18.452 12.068 ( 25.230 14.567 -9.719) 30.712 12.068 ( 25.230 14.567 9.719) 30.712 14.388 ( 34.305 19.806 -36.156) 53.632 14.388 ( 34.305 19.806 36.156) 53.632 19.113 ( -25.466 -14.703 -3.953) 29.670 19.113 ( -25.466 -14.703 3.953) 29.670 21.633 ( -9.723 -5.614 -21.745) 24.472 21.633 ( -9.723 -5.614 21.745) 24.472 ======================= Grid point 766 (85/120) ======================= q-point: ( 0.21 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.526 ( 0.294 0.170 -11.178) 11.183 2.526 ( 0.294 0.170 11.178) 11.183 2.612 ( 12.107 6.990 -12.083) 18.478 2.612 ( 12.107 6.990 12.083) 18.478 4.099 ( 14.073 8.125 -12.440) 20.465 4.099 ( 14.073 8.125 12.440) 20.465 4.149 ( 5.136 2.965 -47.578) 47.946 4.149 ( 5.136 2.965 47.578) 47.946 6.221 ( 42.600 24.595 -8.813) 49.973 6.221 ( 42.600 24.595 8.813) 49.973 8.773 ( -11.612 -6.704 -15.284) 20.332 8.773 ( -11.612 -6.704 15.284) 20.332 10.551 ( -0.656 -0.379 -13.727) 13.748 10.551 ( -0.656 -0.379 13.727) 13.748 12.378 ( 14.265 8.236 -8.771) 18.661 12.378 ( 14.265 8.236 8.771) 18.661 12.660 ( 24.417 14.097 -8.109) 29.337 12.660 ( 24.417 14.097 8.109) 29.337 15.028 ( 20.323 11.733 -25.636) 34.755 15.028 ( 20.323 11.733 25.636) 34.755 18.655 ( -13.559 -7.828 -4.609) 16.321 18.655 ( -13.559 -7.828 4.609) 16.321 21.400 ( -10.083 -5.821 -20.798) 23.835 21.400 ( -10.083 -5.821 20.798) 23.835 ======================= Grid point 768 (86/120) ======================= q-point: ( 0.26 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.513 ( -1.160 -0.670 -5.065) 5.239 2.513 ( -1.160 -0.670 5.065) 5.239 2.829 ( 6.665 3.848 -8.954) 11.807 2.829 ( 6.665 3.848 8.954) 11.807 4.263 ( 4.462 2.576 -43.196) 43.502 4.263 ( 4.462 2.576 43.196) 43.502 4.458 ( 15.634 9.026 -9.094) 20.214 4.458 ( 15.634 9.026 9.094) 20.214 7.041 ( 22.931 13.239 -19.523) 32.898 7.041 ( 22.931 13.239 19.523) 32.898 8.639 ( 4.016 2.319 -7.398) 8.732 8.639 ( 4.016 2.319 7.398) 8.732 10.546 ( 0.261 0.151 -14.452) 14.455 10.546 ( 0.261 0.151 14.452) 14.455 12.702 ( 12.967 7.487 -8.791) 17.363 12.702 ( 12.967 7.487 8.791) 17.363 13.205 ( 21.392 12.351 -6.701) 25.594 13.205 ( 21.392 12.351 6.701) 25.594 15.372 ( 9.290 5.364 -16.481) 19.664 15.372 ( 9.290 5.364 16.481) 19.664 18.454 ( -4.001 -2.310 -10.629) 11.590 18.454 ( -4.001 -2.310 10.629) 11.590 21.154 ( -10.666 -6.158 -20.017) 23.503 21.154 ( -10.666 -6.158 20.018) 23.503 ======================= Grid point 770 (87/120) ======================= q-point: ( 0.32 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.478 ( -1.764 -1.018 -2.670) 3.358 2.478 ( -1.764 -1.018 2.670) 3.358 2.946 ( 3.588 2.072 -6.527) 7.732 2.946 ( 3.588 2.072 6.527) 7.732 4.359 ( 3.631 2.096 -35.731) 35.976 4.359 ( 3.631 2.096 35.731) 35.976 4.813 ( 13.968 8.065 -6.207) 17.282 4.813 ( 13.968 8.065 6.207) 17.282 7.222 ( -4.394 -2.537 -23.072) 23.623 7.222 ( -4.394 -2.537 23.072) 23.623 9.044 ( 26.915 15.539 -11.352) 33.087 9.044 ( 26.915 15.539 11.352) 33.087 10.561 ( 0.943 0.545 -15.057) 15.097 10.561 ( 0.943 0.545 15.057) 15.097 12.983 ( 10.658 6.153 -8.688) 15.064 12.983 ( 10.658 6.153 8.688) 15.064 13.663 ( 17.227 9.946 -5.923) 20.755 13.663 ( 17.227 9.946 5.923) 20.755 15.494 ( 1.625 0.938 -9.784) 9.962 15.494 ( 1.625 0.938 9.784) 9.962 18.437 ( 1.987 1.147 -13.578) 13.771 18.437 ( 1.987 1.147 13.578) 13.771 20.898 ( -10.919 -6.304 -19.010) 22.811 20.898 ( -10.919 -6.304 19.010) 22.811 ======================= Grid point 772 (88/120) ======================= q-point: ( 0.37 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.434 ( -1.841 -1.063 -4.628) 5.093 2.434 ( -1.841 -1.063 4.628) 5.093 3.010 ( 1.930 1.114 -5.151) 5.613 3.010 ( 1.930 1.114 5.151) 5.613 4.434 ( 2.737 1.580 -26.151) 26.341 4.434 ( 2.737 1.580 26.151) 26.341 5.104 ( 10.521 6.074 -4.182) 12.848 5.104 ( 10.521 6.074 4.182) 12.848 7.023 ( -10.015 -5.782 -15.876) 19.641 7.023 ( -10.015 -5.782 15.876) 19.641 9.721 ( 27.853 16.081 -9.715) 33.598 9.721 ( 27.853 16.081 9.715) 33.598 10.588 ( 1.247 0.720 -15.609) 15.675 10.588 ( 1.247 0.720 15.609) 15.675 13.201 ( 7.774 4.488 -8.501) 12.363 13.201 ( 7.774 4.488 8.501) 12.363 14.015 ( 12.495 7.214 -5.877) 15.578 14.015 ( 12.495 7.214 5.877) 15.578 15.476 ( -2.542 -1.468 -5.577) 6.302 15.476 ( -2.542 -1.468 5.577) 6.302 18.520 ( 4.501 2.599 -14.282) 15.199 18.520 ( 4.501 2.599 14.282) 15.199 20.646 ( -10.187 -5.881 -17.575) 21.148 20.646 ( -10.187 -5.881 17.575) 21.148 ======================= Grid point 774 (89/120) ======================= q-point: ( 0.42 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.395 ( -1.397 -0.807 -5.885) 6.102 2.395 ( -1.397 -0.807 5.885) 6.102 3.043 ( 0.955 0.551 -4.526) 4.659 3.043 ( 0.955 0.551 4.526) 4.659 4.487 ( 1.765 1.019 -16.653) 16.778 4.487 ( 1.765 1.019 16.653) 16.778 5.305 ( 6.399 3.694 -2.891) 7.934 5.305 ( 6.399 3.694 2.891) 7.934 6.808 ( -7.572 -4.372 -8.364) 12.100 6.808 ( -7.572 -4.372 8.364) 12.100 10.292 ( 19.577 11.303 -8.530) 24.161 10.292 ( 19.577 11.303 8.530) 24.161 10.616 ( 1.052 0.608 -16.067) 16.113 10.616 ( 1.052 0.608 16.067) 16.113 13.349 ( 4.675 2.699 -8.300) 9.901 13.349 ( 4.675 2.699 8.300) 9.901 14.251 ( 7.446 4.299 -6.268) 10.640 14.251 ( 7.446 4.299 6.268) 10.640 15.400 ( -3.410 -1.969 -3.132) 5.032 15.400 ( -3.410 -1.969 3.132) 5.032 18.629 ( 4.298 2.482 -13.732) 14.601 18.629 ( 4.298 2.482 13.732) 14.601 20.430 ( -7.707 -4.450 -15.760) 18.099 20.430 ( -7.707 -4.450 15.760) 18.099 ======================= Grid point 776 (90/120) ======================= q-point: ( 0.47 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.371 ( -0.523 -0.302 -6.306) 6.335 2.371 ( -0.523 -0.302 6.306) 6.335 3.057 ( 0.289 0.167 -4.311) 4.324 3.057 ( 0.289 0.167 4.311) 4.324 4.516 ( 0.624 0.360 -10.519) 10.544 4.516 ( 0.624 0.360 10.519) 10.544 5.406 ( 2.133 1.232 -2.249) 3.335 5.406 ( 2.133 1.232 2.249) 3.335 6.683 ( -2.737 -1.580 -2.698) 4.155 6.683 ( -2.737 -1.580 2.698) 4.155 10.613 ( 7.070 4.082 -8.114) 11.511 10.613 ( 7.070 4.082 8.114) 11.511 10.634 ( 0.411 0.237 -16.335) 16.342 10.634 ( 0.411 0.237 16.335) 16.342 13.422 ( 1.554 0.897 -8.171) 8.365 13.422 ( 1.554 0.897 8.171) 8.365 14.367 ( 2.421 1.398 -6.624) 7.190 14.367 ( 2.421 1.398 6.624) 7.190 15.337 ( -1.510 -0.872 -1.461) 2.275 15.337 ( -1.510 -0.872 1.462) 2.275 18.705 ( 1.810 1.045 -12.845) 13.013 18.705 ( 1.810 1.045 12.845) 13.013 20.300 ( -2.978 -1.719 -14.169) 14.581 20.300 ( -2.978 -1.719 14.169) 14.581 ======================= Grid point 798 (91/120) ======================= q-point: ( 0.05 0.05 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.606 ( 13.908 24.090 -15.715) 31.949 1.606 ( 13.908 24.090 15.715) 31.949 2.073 ( 14.409 24.957 -18.804) 34.410 2.073 ( 14.409 24.957 18.804) 34.410 3.612 ( 2.586 4.479 -15.062) 15.925 3.612 ( 2.586 4.479 15.062) 15.925 3.814 ( 6.421 11.121 -5.206) 13.857 3.814 ( 6.421 11.121 5.206) 13.857 4.072 ( 10.947 18.961 -54.157) 58.415 4.072 ( 10.947 18.961 54.157) 58.415 9.441 ( -5.936 -10.282 -30.124) 32.379 9.441 ( -5.936 -10.282 30.124) 32.379 10.733 ( 1.150 1.991 -4.074) 4.678 10.733 ( 1.150 1.991 4.074) 4.678 11.168 ( 5.244 9.082 -4.675) 11.482 11.168 ( 5.244 9.082 4.675) 11.482 11.758 ( 11.026 19.098 -5.312) 22.683 11.758 ( 11.026 19.098 5.312) 22.683 13.049 ( 31.227 54.086 -42.605) 75.602 13.049 ( 31.227 54.086 42.605) 75.602 20.092 ( -21.934 -37.992 -7.504) 44.506 20.092 ( -21.934 -37.992 7.504) 44.506 21.940 ( -6.760 -11.709 -23.106) 26.771 21.940 ( -6.760 -11.709 23.106) 26.771 ======================= Grid point 800 (92/120) ======================= q-point: ( 0.11 0.05 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 542 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.107 ( 14.952 20.598 -14.462) 29.275 2.107 ( 14.952 20.598 14.462) 29.275 2.416 ( 6.668 6.773 -18.445) 20.749 2.416 ( 6.668 6.773 18.445) 20.749 3.749 ( 6.075 7.684 -16.138) 18.878 3.749 ( 6.075 7.684 16.138) 18.878 3.984 ( 4.347 6.201 -42.972) 43.634 3.984 ( 4.347 6.201 42.972) 43.634 4.770 ( 32.223 34.799 -9.040) 48.281 4.770 ( 32.223 34.799 9.040) 48.281 9.189 ( -9.670 -11.321 -25.318) 29.372 9.189 ( -9.670 -11.321 25.318) 29.372 10.727 ( -7.346 9.373 -10.153) 15.649 10.727 ( -7.346 9.373 10.153) 15.649 11.480 ( 24.410 -2.322 -9.714) 26.374 11.480 ( 24.410 -2.322 9.714) 26.374 12.181 ( 10.173 25.944 -6.238) 28.557 12.181 ( 10.173 25.944 6.238) 28.557 14.073 ( 30.481 34.690 -40.028) 61.112 14.073 ( 30.481 34.690 40.028) 61.112 19.344 ( -22.569 -26.183 -6.346) 35.145 19.344 ( -22.569 -26.183 6.346) 35.145 21.714 ( -7.415 -8.591 -22.189) 24.923 21.714 ( -7.415 -8.591 22.189) 24.923 ======================= Grid point 802 (93/120) ======================= q-point: ( 0.16 0.05 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 542 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.494 ( 5.608 5.800 -11.003) 13.643 2.494 ( 5.608 5.800 11.003) 13.643 2.537 ( 6.591 9.144 -10.440) 15.364 2.537 ( 6.591 9.144 10.440) 15.364 3.984 ( 9.330 9.892 -20.024) 24.204 3.984 ( 9.330 9.892 20.024) 24.204 4.131 ( 4.603 8.679 -41.267) 42.420 4.131 ( 4.603 8.679 41.267) 42.420 5.776 ( 38.924 32.938 -5.263) 51.261 5.776 ( 38.924 32.938 5.263) 51.261 8.885 ( -10.910 -11.096 -18.827) 24.425 8.885 ( -10.910 -11.096 18.827) 24.425 10.693 ( -8.116 11.399 -12.695) 18.893 10.693 ( -8.116 11.399 12.695) 18.893 11.926 ( 28.481 -4.243 -10.470) 30.640 11.926 ( 28.481 -4.243 10.470) 30.640 12.638 ( 10.923 26.186 -5.924) 28.984 12.638 ( 10.923 26.186 5.924) 28.984 14.815 ( 21.418 20.591 -30.240) 42.393 14.815 ( 21.418 20.591 30.240) 42.393 18.799 ( -14.979 -14.853 -1.624) 21.157 18.799 ( -14.979 -14.853 1.624) 21.157 21.492 ( -8.208 -7.986 -21.136) 24.039 21.492 ( -8.208 -7.986 21.136) 24.039 ======================= Grid point 804 (94/120) ======================= q-point: ( 0.21 0.05 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 542 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.517 ( -0.204 -0.779 -7.539) 7.582 2.517 ( -0.204 -0.779 7.539) 7.582 2.777 ( 5.884 8.019 -9.853) 14.000 2.777 ( 5.884 8.019 9.853) 14.000 4.192 ( 6.011 3.289 -40.168) 40.748 4.192 ( 6.011 3.289 40.168) 40.748 4.397 ( 9.106 18.862 -14.924) 25.718 4.397 ( 9.106 18.862 14.924) 25.718 6.722 ( 31.976 22.925 -13.367) 41.553 6.722 ( 31.976 22.925 13.367) 41.553 8.633 ( -4.578 -6.122 -8.998) 11.807 8.633 ( -4.578 -6.122 8.998) 11.807 10.677 ( -7.329 12.235 -13.787) 19.837 10.677 ( -7.329 12.235 13.787) 19.837 12.374 ( 25.190 -2.003 -10.037) 27.189 12.374 ( 25.190 -2.003 10.037) 27.189 13.093 ( 12.485 21.642 -5.276) 25.536 13.093 ( 12.485 21.642 5.276) 25.536 15.266 ( 11.726 10.957 -20.569) 26.090 15.266 ( 11.726 10.957 20.569) 26.090 18.504 ( -6.410 -6.422 -8.632) 12.524 18.504 ( -6.410 -6.422 8.632) 12.524 21.257 ( -9.064 -8.030 -20.369) 23.697 21.257 ( -9.064 -8.030 20.369) 23.697 ======================= Grid point 806 (95/120) ======================= q-point: ( 0.26 0.05 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 542 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.494 ( -1.223 -1.084 -2.635) 3.100 2.494 ( -1.223 -1.084 2.635) 3.100 2.916 ( 3.249 4.045 -7.070) 8.770 2.916 ( 3.249 4.045 7.070) 8.770 4.307 ( 4.333 2.159 -38.038) 38.345 4.307 ( 4.333 2.159 38.038) 38.345 4.766 ( 8.664 20.402 -8.049) 23.581 4.766 ( 8.664 20.402 8.049) 23.581 7.213 ( 5.884 3.103 -23.695) 24.611 7.213 ( 5.884 3.103 23.695) 24.611 8.754 ( 19.002 8.966 -10.311) 23.405 8.754 ( 19.002 8.966 10.311) 23.405 10.683 ( -6.540 12.835 -14.465) 20.414 10.683 ( -6.540 12.835 14.465) 20.414 12.765 ( 19.038 1.250 -9.383) 21.262 12.765 ( 19.038 1.250 9.383) 21.262 13.513 ( 13.366 15.262 -4.852) 20.859 13.513 ( 13.366 15.262 4.852) 20.859 15.475 ( 3.592 4.456 -12.913) 14.124 15.475 ( 3.592 4.456 12.913) 14.124 18.419 ( 0.306 -0.868 -12.834) 12.867 18.419 ( 0.306 -0.868 12.834) 12.867 21.007 ( -9.699 -8.140 -19.515) 23.263 21.007 ( -9.699 -8.140 19.515) 23.263 ======================= Grid point 808 (96/120) ======================= q-point: ( 0.32 0.05 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 542 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.456 ( -1.739 -0.957 -3.619) 4.128 2.456 ( -1.739 -0.957 3.619) 4.128 2.989 ( 1.937 1.764 -5.402) 6.004 2.989 ( 1.937 1.764 5.402) 6.004 4.394 ( 3.385 1.519 -30.080) 30.308 4.394 ( 3.385 1.519 30.080) 30.308 5.098 ( 5.500 19.273 -5.251) 20.719 5.098 ( 5.500 19.273 5.251) 20.719 7.128 ( -8.375 -6.055 -19.662) 22.213 7.128 ( -8.375 -6.055 19.662) 22.213 9.355 ( 29.999 14.103 -10.723) 34.840 9.355 ( 29.999 14.103 10.723) 34.840 10.706 ( -6.066 13.266 -15.026) 20.942 10.706 ( -6.066 13.266 15.026) 20.942 13.070 ( 12.664 3.453 -8.671) 15.732 13.070 ( 12.664 3.453 8.671) 15.732 13.871 ( 12.486 9.442 -4.983) 16.428 13.871 ( 12.486 9.442 4.983) 16.428 15.510 ( -1.749 0.580 -7.637) 7.856 15.510 ( -1.749 0.580 7.637) 7.856 18.469 ( 3.930 2.079 -14.329) 15.003 18.469 ( 3.930 2.079 14.329) 15.003 20.752 ( -9.645 -7.893 -18.284) 22.128 20.752 ( -9.645 -7.893 18.284) 22.128 ======================= Grid point 810 (97/120) ======================= q-point: ( 0.37 0.05 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 542 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.416 ( -1.760 -0.561 -5.456) 5.760 2.416 ( -1.760 -0.561 5.456) 5.760 3.027 ( 1.268 0.414 -4.619) 4.807 3.027 ( 1.268 0.414 4.619) 4.807 4.459 ( 2.493 0.918 -20.600) 20.771 4.459 ( 2.493 0.918 20.600) 20.771 5.347 ( 1.450 17.104 -3.658) 17.551 5.347 ( 1.450 17.104 3.658) 17.551 6.903 ( -8.789 -5.588 -12.013) 15.899 6.903 ( -8.789 -5.588 12.013) 15.899 9.990 ( 26.042 9.744 -9.154) 29.273 9.990 ( 26.042 9.744 9.154) 29.273 10.736 ( -6.047 13.458 -15.541) 21.429 10.736 ( -6.047 13.458 15.541) 21.429 13.284 ( 7.185 4.049 -8.004) 11.493 13.284 ( 7.185 4.049 8.004) 11.493 14.142 ( 9.679 4.888 -5.562) 12.187 14.142 ( 9.679 4.888 5.562) 12.187 15.451 ( -3.993 -1.045 -4.365) 6.008 15.451 ( -3.993 -1.045 4.365) 6.008 18.577 ( 4.707 3.049 -14.151) 15.222 18.577 ( 4.707 3.049 14.151) 15.222 20.514 ( -8.233 -6.862 -16.593) 19.753 20.514 ( -8.233 -6.862 16.593) 19.753 ======================= Grid point 812 (98/120) ======================= q-point: ( 0.42 0.05 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 542 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.386 ( -1.258 0.019 -6.227) 6.352 2.386 ( -1.258 0.019 6.227) 6.352 3.046 ( 0.854 -0.383 -4.343) 4.443 3.046 ( 0.854 -0.383 4.343) 4.443 4.501 ( 1.462 0.295 -12.663) 12.750 4.501 ( 1.462 0.295 12.663) 12.750 5.497 ( -2.768 14.570 -2.818) 15.096 5.497 ( -2.768 14.570 2.818) 15.096 6.731 ( -5.257 -2.749 -5.485) 8.080 6.731 ( -5.257 -2.749 5.485) 8.080 10.434 ( 16.160 2.451 -8.395) 18.375 10.434 ( 16.160 2.451 8.395) 18.375 10.763 ( -6.439 13.377 -15.877) 21.737 10.763 ( -6.439 13.377 15.877) 21.737 13.410 ( 2.710 3.360 -7.522) 8.673 13.410 ( 2.710 3.360 7.522) 8.673 14.310 ( 5.533 1.333 -6.203) 8.418 14.310 ( 5.533 1.333 6.203) 8.418 15.372 ( -3.256 -0.726 -2.162) 3.976 15.372 ( -3.256 -0.726 2.162) 3.976 18.679 ( 3.102 2.444 -13.174) 13.753 18.679 ( 3.102 2.444 13.174) 13.753 20.336 ( -4.735 -4.668 -14.695) 16.129 20.336 ( -4.735 -4.668 14.695) 16.129 ======================= Grid point 814 (99/120) ======================= q-point: ( 0.47 0.05 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.375 ( -0.368 0.637 -6.400) 6.442 2.375 ( -0.368 0.637 6.400) 6.442 3.051 ( 0.460 -0.796 -4.287) 4.385 3.051 ( 0.460 -0.796 4.287) 4.385 4.515 ( 0.238 -0.412 -9.508) 9.520 4.515 ( 0.238 -0.412 9.508) 9.520 5.547 ( -6.962 12.059 -2.562) 14.159 5.547 ( -6.962 12.059 2.562) 14.159 6.669 ( -0.274 0.475 -2.021) 2.094 6.669 ( -0.274 0.475 2.021) 2.094 10.591 ( 3.103 -5.375 -7.815) 9.980 10.591 ( 3.103 -5.375 7.815) 9.980 10.777 ( -7.290 12.627 -15.610) 21.360 10.777 ( -7.290 12.627 15.610) 21.360 13.451 ( -1.019 1.765 -7.344) 7.621 13.451 ( -1.019 1.765 7.344) 7.621 14.365 ( 0.913 -1.582 -6.475) 6.728 14.365 ( 0.913 -1.582 6.475) 6.728 15.337 ( -0.489 0.847 -0.503) 1.099 15.337 ( -0.489 0.847 0.503) 1.099 18.722 ( -0.332 0.575 -12.539) 12.557 18.722 ( -0.332 0.575 12.539) 12.557 20.267 ( 0.809 -1.401 -13.701) 13.796 20.267 ( 0.809 -1.401 13.701) 13.796 ======================= Grid point 840 (100/120) ======================= q-point: ( 0.11 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.479 ( 4.649 8.052 -5.508) 10.806 2.479 ( 4.649 8.052 5.508) 10.806 2.524 ( 6.102 10.569 -3.801) 12.782 2.524 ( 6.102 10.569 3.801) 12.782 3.954 ( 6.510 11.276 -23.547) 26.907 3.954 ( 6.510 11.276 23.547) 26.907 4.140 ( 5.895 10.210 -37.579) 39.385 4.140 ( 5.895 10.210 37.579) 39.385 5.586 ( 24.841 43.026 -0.710) 49.687 5.586 ( 24.841 43.026 0.710) 49.687 8.925 ( -8.062 -13.963 -19.961) 25.659 8.925 ( -8.062 -13.963 19.961) 25.659 10.918 ( 3.992 6.914 -7.874) 11.214 10.918 ( 3.992 6.914 7.874) 11.214 11.551 ( 6.234 10.798 -8.346) 15.005 11.551 ( 6.234 10.798 8.346) 15.005 12.684 ( 13.235 22.924 -4.422) 26.837 12.684 ( 13.235 22.924 4.422) 26.837 14.724 ( 16.111 27.905 -32.303) 45.626 14.724 ( 16.111 27.905 32.303) 45.626 18.859 ( -11.633 -20.148 -0.243) 23.266 18.859 ( -11.633 -20.148 0.243) 23.266 21.524 ( -5.713 -9.896 -21.274) 24.149 21.524 ( -5.713 -9.896 21.274) 24.149 ======================= Grid point 842 (101/120) ======================= q-point: ( 0.16 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 542 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.511 ( 0.107 -0.277 -9.173) 9.178 2.511 ( 0.107 -0.277 9.173) 9.178 2.772 ( 5.322 9.498 -10.005) 14.786 2.772 ( 5.322 9.498 10.005) 14.786 4.142 ( 4.702 5.737 -39.072) 39.770 4.142 ( 4.702 5.737 39.072) 39.770 4.451 ( 9.853 21.648 -16.981) 29.224 4.451 ( 9.853 21.648 16.981) 29.224 6.457 ( 27.549 32.272 -8.442) 43.264 6.457 ( 27.549 32.272 8.442) 43.264 8.652 ( -6.879 -10.631 -11.317) 16.983 8.652 ( -6.879 -10.631 11.317) 16.983 10.994 ( -7.576 16.374 -11.334) 21.306 10.994 ( -7.576 16.374 11.334) 21.306 11.901 ( 23.258 2.584 -10.229) 25.539 11.901 ( 23.258 2.584 10.229) 25.539 13.118 ( 10.596 20.697 -3.157) 23.465 13.118 ( 10.596 20.697 3.157) 23.465 15.195 ( 11.456 15.973 -23.579) 30.698 15.195 ( 11.456 15.973 23.579) 30.698 18.540 ( -6.862 -9.919 -7.443) 14.173 18.540 ( -6.862 -9.919 7.443) 14.173 21.310 ( -7.120 -9.727 -20.566) 23.839 21.310 ( -7.120 -9.727 20.566) 23.839 ======================= Grid point 844 (102/120) ======================= q-point: ( 0.21 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 542 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.499 ( -0.623 -0.913 -3.373) 3.549 2.499 ( -0.623 -0.913 3.373) 3.549 2.911 ( 2.616 4.760 -6.901) 8.782 2.911 ( 2.616 4.760 6.901) 8.782 4.262 ( 3.833 3.426 -38.530) 38.871 4.262 ( 3.833 3.426 38.530) 38.871 4.871 ( 8.417 26.470 -9.448) 29.339 4.871 ( 8.417 26.470 9.448) 29.339 7.099 ( 14.481 12.431 -20.256) 27.830 7.099 ( 14.481 12.431 20.256) 27.830 8.574 ( 7.446 1.814 -6.024) 9.748 8.574 ( 7.446 1.814 6.024) 9.748 11.018 ( -10.295 20.041 -13.077) 26.051 11.018 ( -10.295 20.041 13.077) 26.051 12.364 ( 25.401 1.397 -10.414) 27.489 12.364 ( 25.401 1.397 10.414) 27.489 13.484 ( 9.328 16.389 -2.520) 19.025 13.484 ( 9.328 16.389 2.520) 19.025 15.460 ( 5.052 7.701 -16.075) 18.527 15.460 ( 5.052 7.701 16.075) 18.527 18.408 ( -1.120 -2.726 -12.387) 12.732 18.408 ( -1.120 -2.726 12.387) 12.732 21.074 ( -8.162 -9.763 -19.833) 23.564 21.074 ( -8.162 -9.763 19.833) 23.564 ======================= Grid point 846 (103/120) ======================= q-point: ( 0.26 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 542 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.474 ( -1.213 -0.801 -2.363) 2.774 2.474 ( -1.213 -0.801 2.363) 2.774 2.978 ( 1.447 1.838 -5.106) 5.617 2.978 ( 1.447 1.838 5.106) 5.617 4.353 ( 3.255 2.182 -32.222) 32.459 4.353 ( 3.255 2.182 32.222) 32.459 5.262 ( 4.332 27.086 -6.226) 28.127 5.262 ( 4.332 27.086 6.226) 28.127 7.191 ( -4.563 -4.057 -22.414) 23.231 7.191 ( -4.563 -4.057 22.414) 23.231 8.983 ( 26.037 12.446 -11.509) 31.069 8.983 ( 26.037 12.446 11.509) 31.069 11.045 ( -10.736 21.720 -13.826) 27.896 11.045 ( -10.736 21.720 13.826) 27.896 12.801 ( 20.944 2.615 -9.518) 23.154 12.801 ( 20.944 2.615 9.518) 23.154 13.787 ( 8.952 11.159 -2.692) 14.557 13.787 ( 8.952 11.159 2.692) 14.557 15.547 ( -0.512 2.531 -10.390) 10.706 15.547 ( -0.512 2.531 10.390) 10.706 18.425 ( 3.083 1.542 -14.517) 14.920 18.425 ( 3.083 1.542 14.517) 14.920 20.825 ( -8.643 -9.602 -18.774) 22.790 20.825 ( -8.643 -9.602 18.774) 22.790 ======================= Grid point 848 (104/120) ======================= q-point: ( 0.32 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 542 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.442 ( -1.590 -0.300 -4.878) 5.140 2.442 ( -1.590 -0.300 4.878) 5.140 3.008 ( 1.089 -0.065 -4.345) 4.480 3.008 ( 1.089 -0.065 4.345) 4.480 4.423 ( 2.684 1.247 -23.617) 23.802 4.423 ( 2.684 1.247 23.617) 23.802 5.567 ( -0.378 25.341 -4.681) 25.773 5.567 ( -0.378 25.341 4.681) 25.773 7.004 ( -8.797 -5.060 -15.685) 18.682 7.004 ( -8.797 -5.060 15.685) 18.682 9.597 ( 28.114 9.060 -10.088) 31.213 9.597 ( 28.114 9.060 10.088) 31.213 11.080 ( -10.960 22.579 -14.349) 28.911 11.080 ( -10.960 22.579 14.349) 28.911 13.146 ( 13.891 4.038 -8.067) 16.563 13.146 ( 13.891 4.038 8.067) 16.563 14.030 ( 8.595 5.943 -3.593) 11.050 14.030 ( 8.595 5.943 3.593) 11.050 15.516 ( -3.818 -0.008 -6.471) 7.514 15.516 ( -3.818 -0.008 6.471) 7.514 18.526 ( 4.797 3.476 -14.613) 15.768 18.526 ( 4.797 3.476 14.613) 15.768 20.579 ( -8.096 -8.845 -17.221) 20.984 20.579 ( -8.096 -8.845 17.221) 20.984 ======================= Grid point 850 (105/120) ======================= q-point: ( 0.37 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 542 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.414 ( -1.584 0.394 -6.124) 6.338 2.414 ( -1.584 0.394 6.124) 6.338 3.020 ( 1.097 -1.278 -4.170) 4.497 3.020 ( 1.097 -1.278 4.170) 4.497 4.473 ( 1.970 0.484 -15.156) 15.291 4.473 ( 1.970 0.484 15.156) 15.291 5.765 ( -4.706 22.080 -4.200) 22.964 5.765 ( -4.706 22.080 4.200) 22.964 6.822 ( -7.557 -1.130 -9.225) 11.979 6.822 ( -7.557 -1.130 9.225) 11.979 10.108 ( 22.304 1.598 -9.055) 24.125 10.108 ( 22.304 1.598 9.055) 24.125 11.115 ( -11.446 22.820 -14.812) 29.515 11.115 ( -11.446 22.820 14.812) 29.515 13.372 ( 6.822 4.451 -6.448) 10.389 13.372 ( 6.822 4.451 6.448) 10.389 14.209 ( 7.033 1.513 -4.874) 8.690 14.209 ( 7.033 1.513 4.874) 8.690 15.435 ( -4.414 -0.356 -3.769) 5.815 15.435 ( -4.414 -0.356 3.769) 5.815 18.646 ( 4.119 3.648 -13.563) 14.636 18.646 ( 4.119 3.648 13.563) 14.636 20.370 ( -5.850 -7.131 -15.204) 17.783 20.370 ( -5.850 -7.131 15.204) 17.783 ======================= Grid point 852 (106/120) ======================= q-point: ( 0.42 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 542 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.397 ( -1.131 1.072 -6.505) 6.689 2.397 ( -1.131 1.072 6.505) 6.689 3.023 ( 1.167 -1.890 -4.197) 4.749 3.023 ( 1.167 -1.890 4.197) 4.749 4.501 ( 0.955 -0.247 -9.771) 9.821 4.501 ( 0.955 -0.247 9.771) 9.821 5.856 ( -8.271 18.588 -4.306) 20.796 5.856 ( -8.271 18.588 4.306) 20.796 6.724 ( -4.684 3.326 -5.162) 7.723 6.724 ( -4.684 3.326 5.162) 7.723 10.392 ( 12.095 -6.569 -8.718) 16.292 10.392 ( 12.095 -6.569 8.718) 16.292 11.138 ( -12.279 22.488 -15.120) 29.750 11.138 ( -12.279 22.488 15.120) 29.750 13.482 ( 1.068 3.378 -5.327) 6.398 13.482 ( 1.068 3.378 5.327) 6.398 14.304 ( 3.839 -1.845 -5.824) 7.216 14.304 ( 3.839 -1.845 5.824) 7.216 15.373 ( -2.521 0.879 -1.623) 3.125 15.373 ( -2.521 0.879 1.623) 3.125 18.728 ( 1.266 2.291 -12.290) 12.566 18.728 ( 1.266 2.291 12.290) 12.566 20.243 ( -1.377 -4.287 -13.364) 14.102 20.243 ( -1.377 -4.287 13.364) 14.102 ======================= Grid point 880 (107/120) ======================= q-point: ( 0.16 0.16 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.500 ( -0.435 -0.754 -3.808) 3.906 2.500 ( -0.435 -0.754 3.808) 3.906 2.913 ( 2.641 4.575 -6.698) 8.530 2.913 ( 2.641 4.575 6.698) 8.530 4.245 ( 2.596 4.496 -38.756) 39.102 4.245 ( 2.596 4.496 38.756) 39.102 4.943 ( 14.450 25.029 -9.620) 30.460 4.943 ( 14.450 25.029 9.620) 30.460 7.021 ( 11.682 20.233 -17.433) 29.151 7.021 ( 11.682 20.233 17.433) 29.151 8.519 ( 0.104 0.180 -1.440) 1.455 8.519 ( 0.104 0.180 1.440) 1.455 11.290 ( 6.442 11.158 -9.917) 16.259 11.290 ( 6.442 11.158 9.917) 16.259 12.067 ( 8.149 14.114 -8.924) 18.581 12.067 ( 8.149 14.114 8.924) 18.581 13.489 ( 9.050 15.675 -1.325) 18.148 13.489 ( 9.050 15.675 1.325) 18.148 15.454 ( 5.329 9.230 -17.465) 20.460 15.454 ( 5.329 9.230 17.465) 20.460 18.404 ( -1.937 -3.354 -12.253) 12.851 18.404 ( -1.937 -3.354 12.253) 12.851 21.097 ( -6.380 -11.050 -19.944) 23.676 21.097 ( -6.380 -11.050 19.944) 23.676 ======================= Grid point 882 (108/120) ======================= q-point: ( 0.21 0.16 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 542 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.482 ( -0.647 -0.699 -1.044) 1.413 2.482 ( -0.647 -0.699 1.044) 1.413 2.974 ( 1.002 1.559 -4.615) 4.973 2.974 ( 1.002 1.559 4.615) 4.973 4.328 ( 2.457 2.996 -33.250) 33.475 4.328 ( 2.457 2.996 33.250) 33.475 5.432 ( 9.686 27.132 -6.305) 29.491 5.432 ( 9.686 27.132 6.305) 29.491 7.211 ( -0.553 -0.447 -23.063) 23.074 7.211 ( -0.553 -0.447 23.063) 23.074 8.736 ( 15.441 13.336 -11.157) 23.254 8.736 ( 15.441 13.336 11.157) 23.254 11.449 ( -5.901 20.758 -11.399) 24.406 11.449 ( -5.901 20.758 11.399) 24.406 12.446 ( 20.426 6.991 -9.346) 23.526 12.446 ( 20.426 6.991 9.346) 23.526 13.766 ( 6.831 11.333 -0.720) 13.252 13.766 ( 6.831 11.333 0.720) 13.252 15.574 ( 1.106 3.388 -12.498) 12.996 15.574 ( 1.106 3.388 12.498) 12.996 18.396 ( 1.795 1.580 -14.745) 14.938 18.396 ( 1.795 1.580 14.745) 14.938 20.861 ( -7.338 -10.919 -19.033) 23.138 20.861 ( -7.338 -10.919 19.033) 23.138 ======================= Grid point 884 (109/120) ======================= q-point: ( 0.26 0.16 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 542 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.464 ( -0.966 -0.134 -4.203) 4.315 2.464 ( -0.966 -0.134 4.203) 4.315 2.990 ( 0.470 -0.591 -3.732) 3.808 2.990 ( 0.470 -0.591 3.732) 3.808 4.394 ( 2.232 1.825 -25.502) 25.664 4.394 ( 2.232 1.825 25.502) 25.664 5.819 ( 3.087 25.487 -4.847) 26.127 5.819 ( 3.087 25.487 4.847) 26.127 7.106 ( -6.639 -2.464 -18.259) 19.584 7.106 ( -6.639 -2.464 18.259) 19.584 9.227 ( 23.208 10.758 -11.023) 27.854 9.227 ( 23.208 10.758 11.023) 27.854 11.535 ( -10.544 25.121 -12.450) 29.954 11.535 ( -10.544 25.121 12.450) 29.954 12.877 ( 20.217 4.836 -8.710) 22.539 12.877 ( 20.217 4.836 8.710) 22.539 13.969 ( 5.755 6.748 -1.177) 8.946 13.969 ( 5.755 6.748 1.177) 8.946 15.576 ( -2.491 0.335 -8.756) 9.110 15.576 ( -2.491 0.335 8.756) 9.110 18.483 ( 4.206 4.114 -15.091) 16.197 18.483 ( 4.206 4.114 15.091) 16.197 20.619 ( -7.472 -10.312 -17.628) 21.746 20.619 ( -7.472 -10.312 17.628) 21.746 ======================= Grid point 886 (110/120) ======================= q-point: ( 0.32 0.16 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 542 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.446 ( -1.284 0.740 -5.954) 6.136 2.446 ( -1.284 0.740 5.954) 6.136 2.985 ( 0.683 -2.183 -3.643) 4.302 2.985 ( 0.683 -2.183 3.643) 4.302 4.445 ( 1.914 0.919 -17.250) 17.380 4.445 ( 1.914 0.919 17.250) 17.380 6.053 ( -2.415 18.997 -4.964) 19.782 6.053 ( -2.415 18.997 4.964) 19.782 6.987 ( -8.056 6.046 -12.371) 15.953 6.987 ( -8.056 6.046 12.371) 15.953 9.712 ( 22.948 2.015 -9.726) 25.006 9.712 ( 22.948 2.015 9.726) 25.006 11.596 ( -12.599 26.879 -13.034) 32.420 11.596 ( -12.599 26.879 13.034) 32.420 13.233 ( 14.174 4.359 -6.788) 16.309 13.233 ( 14.174 4.359 6.788) 16.309 14.113 ( 5.382 2.156 -2.486) 6.308 14.113 ( 5.382 2.156 2.486) 6.308 15.512 ( -4.238 -0.328 -6.058) 7.400 15.512 ( -4.238 -0.328 6.058) 7.400 18.611 ( 4.558 4.789 -14.003) 15.485 18.611 ( 4.558 4.789 14.003) 15.485 20.396 ( -6.297 -8.930 -15.621) 19.063 20.396 ( -6.297 -8.930 15.621) 19.063 ======================= Grid point 888 (111/120) ======================= q-point: ( 0.37 0.16 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 542 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.434 ( -1.418 1.605 -6.608) 6.947 2.434 ( -1.418 1.605 6.608) 6.947 2.974 ( 1.299 -3.126 -3.865) 5.138 2.974 ( 1.299 -3.126 3.865) 5.138 4.479 ( 1.303 0.153 -10.745) 10.825 4.479 ( 1.303 0.153 10.745) 10.825 6.138 ( -4.589 11.283 -5.874) 13.523 6.138 ( -4.589 11.283 5.874) 13.523 6.946 ( -9.683 15.825 -8.759) 20.516 6.946 ( -9.683 15.825 8.759) 20.516 10.051 ( 17.543 -7.137 -9.067) 20.998 10.051 ( 17.543 -7.137 9.067) 20.998 11.637 ( -14.110 27.278 -13.443) 33.525 11.637 ( -14.110 27.278 13.443) 33.525 13.457 ( 6.397 3.503 -4.070) 8.352 13.457 ( 6.397 3.503 4.070) 8.352 14.204 ( 4.708 -1.853 -4.310) 6.647 14.204 ( 4.708 -1.853 4.310) 6.647 15.439 ( -3.729 0.713 -4.107) 5.593 15.439 ( -3.729 0.713 4.107) 5.593 18.724 ( 2.687 3.925 -12.174) 13.071 18.724 ( 2.687 3.925 12.175) 13.071 20.228 ( -3.176 -6.559 -13.199) 15.077 20.228 ( -3.176 -6.559 13.199) 15.077 ======================= Grid point 890 (112/120) ======================= q-point: ( 0.42 0.16 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.430 ( -1.214 2.103 -6.735) 7.159 2.430 ( -1.214 2.103 6.735) 7.159 2.969 ( 1.892 -3.276 -3.992) 5.500 2.969 ( 1.892 -3.276 3.992) 5.500 4.492 ( 0.317 -0.548 -8.242) 8.266 4.492 ( 0.317 -0.548 8.242) 8.266 6.151 ( -4.827 8.361 -6.369) 11.566 6.151 ( -4.827 8.361 6.369) 11.566 6.945 ( -11.127 19.273 -7.740) 23.562 6.945 ( -11.127 19.273 7.740) 23.562 10.172 ( 8.410 -14.567 -8.895) 19.027 10.172 ( 8.410 -14.567 8.895) 19.027 11.652 ( -15.492 26.833 -13.606) 33.840 11.652 ( -15.492 26.833 13.607) 33.840 13.531 ( -0.578 1.000 -2.248) 2.528 13.531 ( -0.578 1.000 2.248) 2.528 14.238 ( 2.580 -4.468 -5.219) 7.338 14.238 ( 2.580 -4.468 5.219) 7.338 15.407 ( -1.397 2.420 -3.202) 4.250 15.407 ( -1.397 2.420 3.202) 4.250 18.771 ( -1.058 1.832 -11.059) 11.260 18.771 ( -1.058 1.832 11.059) 11.260 20.164 ( 1.950 -3.377 -11.822) 12.448 20.164 ( 1.950 -3.377 11.822) 12.448 ======================= Grid point 922 (113/120) ======================= q-point: ( 0.21 0.21 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.472 ( -0.186 -0.321 -3.850) 3.868 2.472 ( -0.186 -0.321 3.850) 3.868 2.982 ( -0.322 -0.558 -3.352) 3.413 2.982 ( -0.322 -0.558 3.352) 3.413 4.383 ( 1.393 2.412 -26.143) 26.291 4.383 ( 1.393 2.412 26.143) 26.291 5.929 ( 11.605 20.101 -4.082) 23.567 5.929 ( 11.605 20.101 4.082) 23.567 7.160 ( -1.380 -2.390 -18.876) 19.076 7.160 ( -1.380 -2.390 18.876) 19.076 9.063 ( 9.997 17.315 -11.427) 23.029 9.063 ( 9.997 17.315 11.427) 23.029 11.816 ( 8.228 14.251 -9.659) 19.081 11.816 ( 8.228 14.251 9.659) 19.081 12.664 ( 8.271 14.325 -7.556) 18.185 12.664 ( 8.271 14.325 7.556) 18.185 13.955 ( 4.156 7.199 -0.005) 8.313 13.955 ( 4.156 7.199 0.005) 8.313 15.602 ( -0.280 -0.485 -9.755) 9.771 15.602 ( -0.280 -0.485 9.755) 9.771 18.466 ( 2.880 4.989 -15.312) 16.360 18.466 ( 2.880 4.989 15.312) 16.360 20.633 ( -6.489 -11.240 -17.771) 22.006 20.633 ( -6.489 -11.240 17.771) 22.006 ======================= Grid point 924 (114/120) ======================= q-point: ( 0.26 0.21 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 542 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.469 ( -0.320 0.723 -5.771) 5.825 2.469 ( -0.320 0.723 5.771) 5.825 2.958 ( -0.518 -2.411 -2.988) 3.874 2.958 ( -0.518 -2.411 2.988) 3.874 4.427 ( 1.364 1.448 -18.426) 18.533 4.427 ( 1.364 1.448 18.426) 18.533 6.209 ( 1.884 10.600 -2.703) 11.100 6.209 ( 1.884 10.600 2.703) 11.100 7.179 ( -0.945 11.379 -12.695) 17.075 7.179 ( -0.945 11.379 12.695) 17.075 9.405 ( 14.127 6.342 -10.331) 18.615 9.405 ( 14.127 6.342 10.331) 18.615 12.034 ( -4.336 22.628 -10.115) 25.162 12.034 ( -4.336 22.628 10.115) 25.162 12.999 ( 15.567 7.128 -6.746) 18.403 12.999 ( 15.567 7.128 6.746) 18.403 14.067 ( 2.849 2.919 -0.515) 4.112 14.067 ( 2.849 2.919 0.516) 4.112 15.566 ( -2.405 -1.206 -7.689) 8.146 15.566 ( -2.405 -1.206 7.689) 8.146 18.587 ( 4.121 5.851 -14.331) 16.019 18.587 ( 4.121 5.851 14.331) 16.019 20.409 ( -6.172 -10.007 -15.860) 19.743 20.409 ( -6.172 -10.007 15.860) 19.743 ======================= Grid point 926 (115/120) ======================= q-point: ( 0.32 0.21 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 542 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.474 ( -0.772 1.972 -6.700) 7.026 2.474 ( -0.772 1.972 6.700) 7.026 2.922 ( 0.263 -3.845 -3.240) 5.035 2.922 ( 0.263 -3.845 3.240) 5.035 4.461 ( 1.170 0.675 -11.701) 11.778 4.461 ( 1.170 0.675 11.701) 11.778 6.256 ( -2.039 2.120 -3.542) 4.604 6.256 ( -2.039 2.120 3.542) 4.604 7.323 ( -5.738 25.047 -8.796) 27.160 7.323 ( -5.738 25.047 8.796) 27.160 9.673 ( 15.441 -5.848 -9.408) 19.004 9.673 ( 15.441 -5.848 9.408) 19.004 12.147 ( -10.681 26.250 -11.021) 30.408 12.147 ( -10.681 26.250 11.021) 30.408 13.314 ( 12.984 3.306 -5.013) 14.305 13.314 ( 12.984 3.306 5.013) 14.305 14.122 ( 2.496 -1.183 -1.980) 3.399 14.122 ( 2.496 -1.183 1.980) 3.399 15.506 ( -3.140 -0.161 -6.182) 6.936 15.506 ( -3.140 -0.161 6.182) 6.936 18.716 ( 3.482 5.259 -12.189) 13.724 18.716 ( 3.482 5.259 12.189) 13.724 20.221 ( -4.344 -7.964 -13.166) 15.989 20.221 ( -4.344 -7.964 13.166) 15.989 ======================= Grid point 928 (116/120) ======================= q-point: ( 0.37 0.21 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 542 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.480 ( -1.417 2.817 -6.988) 7.667 2.480 ( -1.417 2.817 6.988) 7.667 2.896 ( 1.710 -4.404 -3.597) 5.938 2.896 ( 1.710 -4.404 3.597) 5.938 4.481 ( 0.594 -0.007 -7.720) 7.743 4.481 ( 0.594 -0.007 7.720) 7.743 6.232 ( -1.241 0.355 -4.509) 4.691 6.232 ( -1.241 0.355 4.509) 4.691 7.439 ( -13.245 29.223 -7.713) 32.999 7.439 ( -13.245 29.223 7.713) 32.999 9.820 ( 12.986 -15.096 -8.913) 21.817 9.820 ( 12.986 -15.096 8.913) 21.817 12.199 ( -14.090 26.881 -11.523) 32.464 12.199 ( -14.090 26.881 11.523) 32.463 13.500 ( 5.377 0.254 -2.013) 5.747 13.500 ( 5.377 0.254 2.013) 5.747 14.139 ( 2.810 -4.253 -3.734) 6.318 14.139 ( 2.810 -4.253 3.734) 6.318 15.463 ( -2.247 1.549 -5.271) 5.936 15.463 ( -2.247 1.549 5.271) 5.936 18.801 ( 0.690 3.438 -9.727) 10.340 18.801 ( 0.690 3.438 9.727) 10.340 20.107 ( -0.500 -5.110 -10.324) 11.530 20.107 ( -0.500 -5.110 10.324) 11.530 ======================= Grid point 962 (117/120) ======================= q-point: ( 0.26 0.26 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.493 ( 0.870 1.507 -6.741) 6.962 2.493 ( 0.870 1.507 6.741) 6.962 2.898 ( -1.897 -3.286 -2.768) 4.697 2.898 ( -1.897 -3.286 2.768) 4.697 4.454 ( 0.655 1.134 -12.086) 12.156 4.454 ( 0.655 1.134 12.086) 12.156 6.281 ( -0.588 -1.019 -0.530) 1.290 6.281 ( -0.588 -1.019 0.530) 1.290 7.529 ( 11.443 19.821 -8.262) 24.332 7.529 ( 11.443 19.821 8.262) 24.332 9.483 ( 0.821 1.423 -9.612) 9.752 9.483 ( 0.821 1.423 9.612) 9.752 12.425 ( 8.658 14.996 -7.503) 18.872 12.425 ( 8.658 14.996 7.503) 18.872 13.169 ( 5.408 9.366 -3.326) 11.315 13.169 ( 5.408 9.366 3.326) 11.315 14.094 ( -0.061 -0.105 -0.681) 0.691 14.094 ( -0.061 -0.105 0.681) 0.691 15.535 ( -0.936 -1.621 -6.977) 7.224 15.535 ( -0.936 -1.621 6.977) 7.224 18.712 ( 3.436 5.952 -12.220) 14.020 18.712 ( 3.436 5.952 12.220) 14.020 20.219 ( -4.838 -8.380 -13.172) 16.344 20.219 ( -4.838 -8.380 13.172) 16.344 ======================= Grid point 964 (118/120) ======================= q-point: ( 0.32 0.26 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 542 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.527 ( 0.046 3.092 -7.321) 7.947 2.527 ( 0.046 3.092 7.321) 7.947 2.833 ( -0.448 -4.625 -2.876) 5.465 2.833 ( -0.448 -4.625 2.876) 5.465 4.473 ( 0.514 0.473 -7.656) 7.688 4.473 ( 0.514 0.473 7.656) 7.688 6.241 ( -1.187 -1.927 -1.770) 2.873 6.241 ( -1.187 -1.927 1.770) 2.873 7.892 ( -0.344 28.370 -7.226) 29.278 7.892 ( -0.344 28.370 7.226) 29.278 9.477 ( 5.886 -13.014 -8.802) 16.777 9.477 ( 5.886 -13.014 8.802) 16.777 12.642 ( -4.880 21.360 -7.870) 23.281 12.642 ( -4.880 21.360 7.870) 23.281 13.358 ( 8.854 0.664 -3.129) 9.414 13.358 ( 8.854 0.664 3.129) 9.414 14.073 ( 0.035 -3.223 -1.408) 3.517 14.073 ( 0.035 -3.223 1.408) 3.517 15.506 ( -1.309 0.122 -6.524) 6.655 15.506 ( -1.309 0.122 6.524) 6.655 18.817 ( 2.059 4.296 -8.805) 10.011 18.817 ( 2.059 4.296 8.805) 10.011 20.078 ( -2.488 -5.747 -9.348) 11.252 20.078 ( -2.488 -5.747 9.348) 11.252 ======================= Grid point 966 (119/120) ======================= q-point: ( 0.37 0.26 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.546 ( -1.958 3.392 -7.620) 8.567 2.546 ( -1.958 3.392 7.620) 8.567 2.802 ( 2.537 -4.394 -2.993) 5.891 2.802 ( 2.537 -4.394 2.993) 5.891 4.480 ( 0.018 -0.030 -6.060) 6.060 4.480 ( 0.018 -0.030 6.060) 6.060 6.219 ( 0.519 -0.899 -2.425) 2.638 6.219 ( 0.519 -0.899 2.425) 2.638 8.043 ( -15.982 27.682 -7.181) 32.761 8.043 ( -15.982 27.682 7.181) 32.761 9.456 ( 11.134 -19.285 -8.327) 23.774 9.456 ( 11.134 -19.285 8.327) 23.774 12.705 ( -12.480 21.617 -8.724) 26.441 12.705 ( -12.480 21.617 8.724) 26.441 13.449 ( 3.186 -5.517 -4.540) 7.823 13.449 ( 3.185 -5.517 4.540) 7.823 14.051 ( 2.089 -3.619 -2.192) 4.719 14.051 ( 2.089 -3.619 2.192) 4.719 15.495 ( -0.750 1.300 -6.355) 6.530 15.495 ( -0.750 1.300 6.355) 6.530 18.859 ( -1.180 2.043 -6.243) 6.674 18.859 ( -1.180 2.043 6.243) 6.674 20.025 ( 1.639 -2.838 -6.559) 7.332 20.025 ( 1.639 -2.838 6.559) 7.332 ======================= Grid point 1004 (120/120) ======================= q-point: ( 0.32 0.32 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.593 ( 1.632 2.827 -8.807) 9.393 2.593 ( 1.632 2.827 8.807) 9.393 2.745 ( -1.971 -3.414 -1.574) 4.245 2.745 ( -1.971 -3.414 1.574) 4.245 4.480 ( 0.105 0.181 -5.546) 5.550 4.480 ( 0.105 0.181 5.546) 5.550 6.208 ( -0.539 -0.934 -0.725) 1.299 6.208 ( -0.539 -0.934 0.725) 1.299 8.407 ( 10.891 18.864 -6.020) 22.599 8.407 ( 10.891 18.864 6.020) 22.599 9.180 ( -7.721 -13.373 -6.777) 16.863 9.180 ( -7.721 -13.373 6.777) 16.863 12.986 ( 6.241 10.809 -2.511) 12.732 12.986 ( 6.241 10.809 2.512) 12.732 13.337 ( -1.299 -2.250 -7.814) 8.234 13.337 ( -1.299 -2.250 7.814) 8.234 14.012 ( -1.158 -2.005 -0.059) 2.316 14.012 ( -1.158 -2.005 0.059) 2.316 15.509 ( 0.062 0.108 -6.763) 6.764 15.509 ( 0.062 0.108 6.763) 6.764 18.881 ( 0.985 1.707 -3.686) 4.180 18.881 ( 0.985 1.707 3.686) 4.180 19.995 ( -1.244 -2.155 -3.881) 4.610 19.995 ( -1.244 -2.155 3.881) 4.610 =================== 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 3/34656 10.0 4629.335 4629.335 3292.294 0.000 -0.000 -0.000 3/34656 20.0 1950.254 1950.254 1036.331 -0.000 -0.000 -0.000 3/34656 30.0 1025.364 1025.364 706.589 -0.000 0.000 -0.000 3/34656 40.0 608.833 608.833 538.014 -0.000 0.000 -0.000 3/34656 50.0 404.244 404.244 430.829 -0.000 0.000 -0.000 3/34656 60.0 291.336 291.336 356.005 -0.000 0.000 -0.000 3/34656 70.0 221.741 221.741 298.721 -0.000 0.000 -0.000 3/34656 80.0 175.278 175.278 253.134 -0.000 0.000 -0.000 3/34656 90.0 142.551 142.551 216.519 -0.000 0.000 -0.000 3/34656 100.0 118.626 118.626 187.036 -0.000 0.000 -0.000 3/34656 110.0 100.644 100.644 163.206 -0.000 0.000 -0.000 3/34656 120.0 86.821 86.821 143.829 -0.000 0.000 -0.000 3/34656 130.0 75.985 75.985 127.948 -0.000 0.000 -0.000 3/34656 140.0 67.345 67.345 114.818 -0.000 0.000 -0.000 3/34656 150.0 60.345 60.345 103.863 -0.000 0.000 -0.000 3/34656 160.0 54.594 54.594 94.640 -0.000 0.000 -0.000 3/34656 170.0 49.805 49.805 86.805 -0.000 0.000 -0.000 3/34656 180.0 45.770 45.770 80.094 -0.000 0.000 -0.000 3/34656 190.0 42.332 42.332 74.298 -0.000 0.000 -0.000 3/34656 200.0 39.374 39.374 69.256 -0.000 0.000 -0.000 3/34656 210.0 36.806 36.806 64.839 -0.000 0.000 -0.000 3/34656 220.0 34.558 34.558 60.942 -0.000 0.000 -0.000 3/34656 230.0 32.575 32.575 57.485 -0.000 0.000 -0.000 3/34656 240.0 30.813 30.813 54.399 -0.000 0.000 -0.000 3/34656 250.0 29.238 29.238 51.630 -0.000 0.000 -0.000 3/34656 260.0 27.822 27.822 49.133 -0.000 0.000 -0.000 3/34656 270.0 26.542 26.542 46.871 -0.000 0.000 -0.000 3/34656 280.0 25.380 25.380 44.813 -0.000 0.000 -0.000 3/34656 290.0 24.319 24.319 42.933 -0.000 0.000 -0.000 3/34656 300.0 23.347 23.347 41.209 -0.000 0.000 -0.000 3/34656 310.0 22.454 22.454 39.622 -0.000 0.000 -0.000 3/34656 320.0 21.629 21.629 38.158 -0.000 0.000 -0.000 3/34656 330.0 20.866 20.866 36.801 -0.000 0.000 -0.000 3/34656 340.0 20.157 20.157 35.542 -0.000 0.000 -0.000 3/34656 350.0 19.497 19.497 34.369 -0.000 0.000 -0.000 3/34656 360.0 18.881 18.881 33.274 -0.000 0.000 -0.000 3/34656 370.0 18.304 18.304 32.250 -0.000 0.000 -0.000 3/34656 380.0 17.763 17.763 31.289 -0.000 0.000 -0.000 3/34656 390.0 17.254 17.254 30.386 -0.000 0.000 -0.000 3/34656 400.0 16.775 16.775 29.536 -0.000 0.000 -0.000 3/34656 410.0 16.323 16.323 28.735 -0.000 0.000 -0.000 3/34656 420.0 15.896 15.896 27.977 -0.000 0.000 -0.000 3/34656 430.0 15.491 15.491 27.260 -0.000 0.000 -0.000 3/34656 440.0 15.107 15.107 26.580 -0.000 0.000 -0.000 3/34656 450.0 14.742 14.742 25.935 -0.000 0.000 -0.000 3/34656 460.0 14.396 14.396 25.321 -0.000 0.000 -0.000 3/34656 470.0 14.065 14.065 24.737 -0.000 0.000 -0.000 3/34656 480.0 13.751 13.751 24.180 -0.000 0.000 -0.000 3/34656 490.0 13.450 13.450 23.649 -0.000 0.000 -0.000 3/34656 500.0 13.163 13.163 23.142 -0.000 0.000 -0.000 3/34656 510.0 12.888 12.888 22.656 -0.000 0.000 -0.000 3/34656 520.0 12.624 12.624 22.191 -0.000 0.000 -0.000 3/34656 530.0 12.372 12.372 21.746 -0.000 0.000 -0.000 3/34656 540.0 12.130 12.130 21.318 -0.000 0.000 -0.000 3/34656 550.0 11.897 11.897 20.908 -0.000 0.000 -0.000 3/34656 560.0 11.673 11.673 20.514 -0.000 0.000 -0.000 3/34656 570.0 11.458 11.458 20.135 -0.000 0.000 -0.000 3/34656 580.0 11.251 11.251 19.770 -0.000 0.000 -0.000 3/34656 590.0 11.051 11.051 19.418 -0.000 0.000 -0.000 3/34656 600.0 10.859 10.859 19.079 -0.000 0.000 -0.000 3/34656 610.0 10.673 10.673 18.752 -0.000 0.000 -0.000 3/34656 620.0 10.494 10.494 18.437 -0.000 0.000 -0.000 3/34656 630.0 10.321 10.321 18.132 -0.000 0.000 -0.000 3/34656 640.0 10.153 10.153 17.837 -0.000 0.000 -0.000 3/34656 650.0 9.991 9.991 17.552 -0.000 0.000 -0.000 3/34656 660.0 9.834 9.834 17.276 -0.000 0.000 -0.000 3/34656 670.0 9.682 9.682 17.009 -0.000 0.000 -0.000 3/34656 680.0 9.535 9.535 16.751 -0.000 0.000 -0.000 3/34656 690.0 9.393 9.393 16.500 -0.000 0.000 -0.000 3/34656 700.0 9.254 9.254 16.257 -0.000 0.000 -0.000 3/34656 710.0 9.120 9.120 16.021 -0.000 0.000 -0.000 3/34656 720.0 8.989 8.989 15.792 -0.000 0.000 -0.000 3/34656 730.0 8.863 8.863 15.569 -0.000 0.000 -0.000 3/34656 740.0 8.740 8.740 15.353 -0.000 0.000 -0.000 3/34656 750.0 8.620 8.620 15.143 -0.000 0.000 -0.000 3/34656 760.0 8.504 8.504 14.939 -0.000 0.000 -0.000 3/34656 770.0 8.391 8.391 14.740 -0.000 0.000 -0.000 3/34656 780.0 8.281 8.281 14.547 -0.000 0.000 -0.000 3/34656 790.0 8.173 8.173 14.359 -0.000 0.000 -0.000 3/34656 800.0 8.069 8.069 14.175 -0.000 0.000 -0.000 3/34656 810.0 7.967 7.967 13.997 -0.000 0.000 -0.000 3/34656 820.0 7.868 7.868 13.822 -0.000 0.000 -0.000 3/34656 830.0 7.771 7.771 13.653 -0.000 0.000 -0.000 3/34656 840.0 7.677 7.677 13.487 -0.000 0.000 -0.000 3/34656 850.0 7.585 7.585 13.326 -0.000 0.000 -0.000 3/34656 860.0 7.495 7.495 13.168 -0.000 0.000 -0.000 3/34656 870.0 7.407 7.407 13.014 -0.000 0.000 -0.000 3/34656 880.0 7.321 7.321 12.864 -0.000 0.000 -0.000 3/34656 890.0 7.238 7.238 12.717 -0.000 0.000 -0.000 3/34656 900.0 7.156 7.156 12.574 -0.000 0.000 -0.000 3/34656 910.0 7.076 7.076 12.434 -0.000 0.000 -0.000 3/34656 920.0 6.998 6.998 12.297 -0.000 0.000 -0.000 3/34656 930.0 6.921 6.921 12.163 -0.000 0.000 -0.000 3/34656 940.0 6.847 6.847 12.031 -0.000 0.000 -0.000 3/34656 950.0 6.774 6.774 11.903 -0.000 0.000 -0.000 3/34656 960.0 6.702 6.702 11.778 -0.000 0.000 -0.000 3/34656 970.0 6.632 6.632 11.655 -0.000 0.000 -0.000 3/34656 980.0 6.563 6.563 11.535 -0.000 0.000 -0.000 3/34656 990.0 6.496 6.496 11.417 -0.000 0.000 -0.000 3/34656 1000.0 6.430 6.430 11.302 -0.000 0.000 -0.000 3/34656 Thermal conductivity related properties were written into "kappa-m19194.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:50:50]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|