----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 04:24:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/mmm (123) Number of symmetry operations in supercell: 144 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.026902659999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.026902659999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.017567260000000 Atomic positions (fractional): *1 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 *2 Rb 0.00000000000000 0.00000000000000 0.50000000000000 85.468 *3 Hf 0.50000000000000 0.50000000000000 0.28004824472394 178.490 4 Hf 0.50000000000000 0.50000000000000 0.71995175527606 178.490 *5 O 0.50000000000000 0.00000000000000 0.23565800346141 15.999 6 O 0.50000000000000 0.00000000000000 0.76434199653860 15.999 *7 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 8 O 0.00000000000000 0.50000000000000 0.23565800346141 15.999 9 O 0.00000000000000 0.50000000000000 0.76434199653860 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.026902659999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.026902659999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.017567260000000 Atomic positions (fractional): *1 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 > 1 *2 Rb 0.00000000000000 0.00000000000000 0.50000000000000 85.468 > 2 *3 Hf 0.50000000000000 0.50000000000000 0.28004824472394 178.490 > 3 4 Hf 0.50000000000000 0.50000000000000 0.71995175527606 178.490 > 4 *5 O 0.50000000000000 0.00000000000000 0.23565800346141 15.999 > 5 6 O 0.50000000000000 0.00000000000000 0.76434199653860 15.999 > 6 *7 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 7 8 O 0.00000000000000 0.50000000000000 0.23565800346141 15.999 > 8 9 O 0.00000000000000 0.50000000000000 0.76434199653860 15.999 > 9 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.080707979999998 0.000000000000000 0.000000000000000 b 0.000000000000000 12.080707979999998 0.000000000000000 c 0.000000000000000 0.000000000000000 9.017567260000000 Atomic positions (fractional): *1 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 > 1 2 Rb 0.33333333333333 0.00000000000000 0.00000000000000 85.468 > 1 3 Rb 0.66666666666667 0.00000000000000 0.00000000000000 85.468 > 1 4 Rb 0.00000000000000 0.33333333333333 0.00000000000000 85.468 > 1 5 Rb 0.33333333333333 0.33333333333333 0.00000000000000 85.468 > 1 6 Rb 0.66666666666667 0.33333333333333 0.00000000000000 85.468 > 1 7 Rb 0.00000000000000 0.66666666666667 0.00000000000000 85.468 > 1 8 Rb 0.33333333333333 0.66666666666667 0.00000000000000 85.468 > 1 9 Rb 0.66666666666667 0.66666666666667 0.00000000000000 85.468 > 1 *10 Rb 0.00000000000000 0.00000000000000 0.50000000000000 85.468 > 2 11 Rb 0.33333333333333 0.00000000000000 0.50000000000000 85.468 > 2 12 Rb 0.66666666666667 0.00000000000000 0.50000000000000 85.468 > 2 13 Rb 0.00000000000000 0.33333333333333 0.50000000000000 85.468 > 2 14 Rb 0.33333333333333 0.33333333333333 0.50000000000000 85.468 > 2 15 Rb 0.66666666666667 0.33333333333333 0.50000000000000 85.468 > 2 16 Rb 0.00000000000000 0.66666666666667 0.50000000000000 85.468 > 2 17 Rb 0.33333333333333 0.66666666666667 0.50000000000000 85.468 > 2 18 Rb 0.66666666666667 0.66666666666667 0.50000000000000 85.468 > 2 *19 Hf 0.16666666666667 0.16666666666667 0.28004824472394 178.490 > 3 20 Hf 0.50000000000000 0.16666666666667 0.28004824472394 178.490 > 3 21 Hf 0.83333333333333 0.16666666666667 0.28004824472394 178.490 > 3 22 Hf 0.16666666666667 0.50000000000000 0.28004824472394 178.490 > 3 23 Hf 0.50000000000000 0.50000000000000 0.28004824472394 178.490 > 3 24 Hf 0.83333333333333 0.50000000000000 0.28004824472394 178.490 > 3 25 Hf 0.16666666666667 0.83333333333333 0.28004824472394 178.490 > 3 26 Hf 0.50000000000000 0.83333333333333 0.28004824472394 178.490 > 3 27 Hf 0.83333333333333 0.83333333333333 0.28004824472394 178.490 > 3 28 Hf 0.16666666666667 0.16666666666667 0.71995175527606 178.490 > 4 29 Hf 0.50000000000000 0.16666666666667 0.71995175527606 178.490 > 4 30 Hf 0.83333333333333 0.16666666666667 0.71995175527606 178.490 > 4 31 Hf 0.16666666666667 0.50000000000000 0.71995175527606 178.490 > 4 32 Hf 0.50000000000000 0.50000000000000 0.71995175527606 178.490 > 4 33 Hf 0.83333333333333 0.50000000000000 0.71995175527606 178.490 > 4 34 Hf 0.16666666666667 0.83333333333333 0.71995175527606 178.490 > 4 35 Hf 0.50000000000000 0.83333333333333 0.71995175527606 178.490 > 4 36 Hf 0.83333333333333 0.83333333333333 0.71995175527606 178.490 > 4 *37 O 0.16666666666667 0.00000000000000 0.23565800346141 15.999 > 5 38 O 0.50000000000000 0.00000000000000 0.23565800346141 15.999 > 5 39 O 0.83333333333333 0.00000000000000 0.23565800346141 15.999 > 5 40 O 0.16666666666667 0.33333333333333 0.23565800346141 15.999 > 5 41 O 0.50000000000000 0.33333333333333 0.23565800346141 15.999 > 5 42 O 0.83333333333333 0.33333333333333 0.23565800346141 15.999 > 5 43 O 0.16666666666667 0.66666666666667 0.23565800346141 15.999 > 5 44 O 0.50000000000000 0.66666666666667 0.23565800346141 15.999 > 5 45 O 0.83333333333333 0.66666666666667 0.23565800346141 15.999 > 5 46 O 0.16666666666667 0.00000000000000 0.76434199653860 15.999 > 6 47 O 0.50000000000000 0.00000000000000 0.76434199653860 15.999 > 6 48 O 0.83333333333333 0.00000000000000 0.76434199653860 15.999 > 6 49 O 0.16666666666667 0.33333333333333 0.76434199653860 15.999 > 6 50 O 0.50000000000000 0.33333333333333 0.76434199653860 15.999 > 6 51 O 0.83333333333333 0.33333333333333 0.76434199653860 15.999 > 6 52 O 0.16666666666667 0.66666666666667 0.76434199653860 15.999 > 6 53 O 0.50000000000000 0.66666666666667 0.76434199653860 15.999 > 6 54 O 0.83333333333333 0.66666666666667 0.76434199653860 15.999 > 6 *55 O 0.16666666666667 0.16666666666667 0.50000000000000 15.999 > 7 56 O 0.50000000000000 0.16666666666667 0.50000000000000 15.999 > 7 57 O 0.83333333333333 0.16666666666667 0.50000000000000 15.999 > 7 58 O 0.16666666666667 0.50000000000000 0.50000000000000 15.999 > 7 59 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 7 60 O 0.83333333333333 0.50000000000000 0.50000000000000 15.999 > 7 61 O 0.16666666666667 0.83333333333333 0.50000000000000 15.999 > 7 62 O 0.50000000000000 0.83333333333333 0.50000000000000 15.999 > 7 63 O 0.83333333333333 0.83333333333333 0.50000000000000 15.999 > 7 64 O 0.00000000000000 0.16666666666667 0.23565800346141 15.999 > 8 65 O 0.33333333333333 0.16666666666667 0.23565800346141 15.999 > 8 66 O 0.66666666666667 0.16666666666667 0.23565800346141 15.999 > 8 67 O 0.00000000000000 0.50000000000000 0.23565800346141 15.999 > 8 68 O 0.33333333333333 0.50000000000000 0.23565800346141 15.999 > 8 69 O 0.66666666666667 0.50000000000000 0.23565800346141 15.999 > 8 70 O 0.00000000000000 0.83333333333333 0.23565800346141 15.999 > 8 71 O 0.33333333333333 0.83333333333333 0.23565800346141 15.999 > 8 72 O 0.66666666666667 0.83333333333333 0.23565800346141 15.999 > 8 73 O 0.00000000000000 0.16666666666667 0.76434199653860 15.999 > 9 74 O 0.33333333333333 0.16666666666667 0.76434199653860 15.999 > 9 75 O 0.66666666666667 0.16666666666667 0.76434199653860 15.999 > 9 76 O 0.00000000000000 0.50000000000000 0.76434199653860 15.999 > 9 77 O 0.33333333333333 0.50000000000000 0.76434199653860 15.999 > 9 78 O 0.66666666666667 0.50000000000000 0.76434199653860 15.999 > 9 79 O 0.00000000000000 0.83333333333333 0.76434199653860 15.999 > 9 80 O 0.33333333333333 0.83333333333333 0.76434199653860 15.999 > 9 81 O 0.66666666666667 0.83333333333333 0.76434199653860 15.999 > 9 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.1430426 0.0000000 0.0000000 0.0000000 4.1430426 0.0000000 0.0000000 0.0000000 3.4538940 -------------------------- Born effective charges -------------------------- 1 Rb 0.9583135 0.0000000 0.0000000 0.0000000 0.9583135 0.0000000 0.0000000 0.0000000 2.0236167 2 Rb 1.1705729 0.0000000 0.0000000 0.0000000 1.1705729 0.0000000 0.0000000 0.0000000 1.0447300 3 Hf 5.9932268 0.0000000 0.0000000 0.0000000 5.9932268 0.0000000 0.0000000 0.0000000 3.0203664 4 Hf 5.9932268 0.0000000 0.0000000 0.0000000 5.9932268 0.0000000 0.0000000 0.0000000 3.0203664 5 O -1.6682846 0.0000000 0.0000000 0.0000000 -4.7598786 0.0000000 0.0000000 0.0000000 -1.4355717 6 O -1.6682846 0.0000000 0.0000000 0.0000000 -4.7598786 0.0000000 0.0000000 0.0000000 -1.4355717 7 O -1.2590135 0.0000000 0.0000000 0.0000000 -1.2590135 0.0000000 0.0000000 0.0000000 -3.3667925 8 O -4.7598786 0.0000000 0.0000000 0.0000000 -1.6682846 0.0000000 0.0000000 0.0000000 -1.4355717 9 O -4.7598786 0.0000000 0.0000000 0.0000000 -1.6682846 0.0000000 0.0000000 0.0000000 -1.4355717 ---------------------------------------------------------------------------- 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: 243/243 Permutation basis: 3591/3591 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 274 Number of blocks in projector: 277 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 7 --- Eigsh_solver_block: 1 / 7 --- Block_size: 108 Use standard eigh solver. --- Eigsh_solver_block: 2 / 7 --- Block_size: 72 Use standard eigh solver. --- Eigsh_solver_block: 3 / 7 --- Block_size: 67 Use standard eigh solver. --- Eigsh_solver_block: 4 / 7 --- Block_size: 24 Use standard eigh solver. --- Eigsh_solver_block: 5 / 7 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 7 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 7 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (274, 263), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (24, 24), data: True |-- (67, 62), data: True |-- (72, 72), data: True |-- (108, 102), data: True ----- Solver_atoms: 1 -- 81 / 81 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 80 / 80 - Time: 0.124 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.129 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 243/243 Permutation basis: 3591/3591 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 274 Number of blocks in projector: 277 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 7 --- Eigsh_solver_block: 1 / 7 --- Block_size: 108 Use standard eigh solver. --- Eigsh_solver_block: 2 / 7 --- Block_size: 72 Use standard eigh solver. --- Eigsh_solver_block: 3 / 7 --- Block_size: 67 Use standard eigh solver. --- Eigsh_solver_block: 4 / 7 --- Block_size: 24 Use standard eigh solver. --- Eigsh_solver_block: 5 / 7 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 7 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 7 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (274, 263), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (24, 24), data: True |-- (67, 62), data: True |-- (72, 72), data: True |-- (108, 102), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-09 04:24:51]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:24:52]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/mmm (123) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.026902659999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.026902659999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.017567260000000 Atomic positions (fractional): 1 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 2 Rb 0.00000000000000 0.00000000000000 0.50000000000000 85.468 3 Hf 0.50000000000000 0.50000000000000 0.28004824472394 178.490 4 Hf 0.50000000000000 0.50000000000000 0.71995175527606 178.490 5 O 0.50000000000000 0.00000000000000 0.23565800346141 15.999 6 O 0.50000000000000 0.00000000000000 0.76434199653860 15.999 7 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 8 O 0.00000000000000 0.50000000000000 0.23565800346141 15.999 9 O 0.00000000000000 0.50000000000000 0.76434199653860 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.080707979999998 0.000000000000000 0.000000000000000 b 0.000000000000000 12.080707979999998 0.000000000000000 c 0.000000000000000 0.000000000000000 9.017567260000000 Atomic positions (fractional): 1 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 > 1 2 Rb 0.33333333333333 0.00000000000000 0.00000000000000 85.468 > 1 3 Rb 0.66666666666667 0.00000000000000 0.00000000000000 85.468 > 1 4 Rb 0.00000000000000 0.33333333333333 0.00000000000000 85.468 > 1 5 Rb 0.33333333333333 0.33333333333333 0.00000000000000 85.468 > 1 6 Rb 0.66666666666667 0.33333333333333 0.00000000000000 85.468 > 1 7 Rb 0.00000000000000 0.66666666666667 0.00000000000000 85.468 > 1 8 Rb 0.33333333333333 0.66666666666667 0.00000000000000 85.468 > 1 9 Rb 0.66666666666667 0.66666666666667 0.00000000000000 85.468 > 1 10 Rb 0.00000000000000 0.00000000000000 0.50000000000000 85.468 > 10 11 Rb 0.33333333333333 0.00000000000000 0.50000000000000 85.468 > 10 12 Rb 0.66666666666667 0.00000000000000 0.50000000000000 85.468 > 10 13 Rb 0.00000000000000 0.33333333333333 0.50000000000000 85.468 > 10 14 Rb 0.33333333333333 0.33333333333333 0.50000000000000 85.468 > 10 15 Rb 0.66666666666667 0.33333333333333 0.50000000000000 85.468 > 10 16 Rb 0.00000000000000 0.66666666666667 0.50000000000000 85.468 > 10 17 Rb 0.33333333333333 0.66666666666667 0.50000000000000 85.468 > 10 18 Rb 0.66666666666667 0.66666666666667 0.50000000000000 85.468 > 10 19 Hf 0.16666666666667 0.16666666666667 0.28004824472394 178.490 > 19 20 Hf 0.50000000000000 0.16666666666667 0.28004824472394 178.490 > 19 21 Hf 0.83333333333333 0.16666666666667 0.28004824472394 178.490 > 19 22 Hf 0.16666666666667 0.50000000000000 0.28004824472394 178.490 > 19 23 Hf 0.50000000000000 0.50000000000000 0.28004824472394 178.490 > 19 24 Hf 0.83333333333333 0.50000000000000 0.28004824472394 178.490 > 19 25 Hf 0.16666666666667 0.83333333333333 0.28004824472394 178.490 > 19 26 Hf 0.50000000000000 0.83333333333333 0.28004824472394 178.490 > 19 27 Hf 0.83333333333333 0.83333333333333 0.28004824472394 178.490 > 19 28 Hf 0.16666666666667 0.16666666666667 0.71995175527606 178.490 > 28 29 Hf 0.50000000000000 0.16666666666667 0.71995175527606 178.490 > 28 30 Hf 0.83333333333333 0.16666666666667 0.71995175527606 178.490 > 28 31 Hf 0.16666666666667 0.50000000000000 0.71995175527606 178.490 > 28 32 Hf 0.50000000000000 0.50000000000000 0.71995175527606 178.490 > 28 33 Hf 0.83333333333333 0.50000000000000 0.71995175527606 178.490 > 28 34 Hf 0.16666666666667 0.83333333333333 0.71995175527606 178.490 > 28 35 Hf 0.50000000000000 0.83333333333333 0.71995175527606 178.490 > 28 36 Hf 0.83333333333333 0.83333333333333 0.71995175527606 178.490 > 28 37 O 0.16666666666667 0.00000000000000 0.23565800346141 15.999 > 37 38 O 0.50000000000000 0.00000000000000 0.23565800346141 15.999 > 37 39 O 0.83333333333333 0.00000000000000 0.23565800346141 15.999 > 37 40 O 0.16666666666667 0.33333333333333 0.23565800346141 15.999 > 37 41 O 0.50000000000000 0.33333333333333 0.23565800346141 15.999 > 37 42 O 0.83333333333333 0.33333333333333 0.23565800346141 15.999 > 37 43 O 0.16666666666667 0.66666666666667 0.23565800346141 15.999 > 37 44 O 0.50000000000000 0.66666666666667 0.23565800346141 15.999 > 37 45 O 0.83333333333333 0.66666666666667 0.23565800346141 15.999 > 37 46 O 0.16666666666667 0.00000000000000 0.76434199653860 15.999 > 46 47 O 0.50000000000000 0.00000000000000 0.76434199653860 15.999 > 46 48 O 0.83333333333333 0.00000000000000 0.76434199653860 15.999 > 46 49 O 0.16666666666667 0.33333333333333 0.76434199653860 15.999 > 46 50 O 0.50000000000000 0.33333333333333 0.76434199653860 15.999 > 46 51 O 0.83333333333333 0.33333333333333 0.76434199653860 15.999 > 46 52 O 0.16666666666667 0.66666666666667 0.76434199653860 15.999 > 46 53 O 0.50000000000000 0.66666666666667 0.76434199653860 15.999 > 46 54 O 0.83333333333333 0.66666666666667 0.76434199653860 15.999 > 46 55 O 0.16666666666667 0.16666666666667 0.50000000000000 15.999 > 55 56 O 0.50000000000000 0.16666666666667 0.50000000000000 15.999 > 55 57 O 0.83333333333333 0.16666666666667 0.50000000000000 15.999 > 55 58 O 0.16666666666667 0.50000000000000 0.50000000000000 15.999 > 55 59 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 55 60 O 0.83333333333333 0.50000000000000 0.50000000000000 15.999 > 55 61 O 0.16666666666667 0.83333333333333 0.50000000000000 15.999 > 55 62 O 0.50000000000000 0.83333333333333 0.50000000000000 15.999 > 55 63 O 0.83333333333333 0.83333333333333 0.50000000000000 15.999 > 55 64 O 0.00000000000000 0.16666666666667 0.23565800346141 15.999 > 64 65 O 0.33333333333333 0.16666666666667 0.23565800346141 15.999 > 64 66 O 0.66666666666667 0.16666666666667 0.23565800346141 15.999 > 64 67 O 0.00000000000000 0.50000000000000 0.23565800346141 15.999 > 64 68 O 0.33333333333333 0.50000000000000 0.23565800346141 15.999 > 64 69 O 0.66666666666667 0.50000000000000 0.23565800346141 15.999 > 64 70 O 0.00000000000000 0.83333333333333 0.23565800346141 15.999 > 64 71 O 0.33333333333333 0.83333333333333 0.23565800346141 15.999 > 64 72 O 0.66666666666667 0.83333333333333 0.23565800346141 15.999 > 64 73 O 0.00000000000000 0.16666666666667 0.76434199653860 15.999 > 73 74 O 0.33333333333333 0.16666666666667 0.76434199653860 15.999 > 73 75 O 0.66666666666667 0.16666666666667 0.76434199653860 15.999 > 73 76 O 0.00000000000000 0.50000000000000 0.76434199653860 15.999 > 73 77 O 0.33333333333333 0.50000000000000 0.76434199653860 15.999 > 73 78 O 0.66666666666667 0.50000000000000 0.76434199653860 15.999 > 73 79 O 0.00000000000000 0.83333333333333 0.76434199653860 15.999 > 73 80 O 0.33333333333333 0.83333333333333 0.76434199653860 15.999 > 73 81 O 0.66666666666667 0.83333333333333 0.76434199653860 15.999 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.1430426 0.0000000 0.0000000 0.0000000 4.1430426 0.0000000 0.0000000 0.0000000 3.4538940 -------------------------- Born effective charges -------------------------- 1 Rb 0.9583135 0.0000000 0.0000000 0.0000000 0.9583135 0.0000000 0.0000000 0.0000000 2.0236167 2 Rb 1.1705729 0.0000000 0.0000000 0.0000000 1.1705729 0.0000000 0.0000000 0.0000000 1.0447300 3 Hf 5.9932268 0.0000000 0.0000000 0.0000000 5.9932268 0.0000000 0.0000000 0.0000000 3.0203664 4 Hf 5.9932268 0.0000000 0.0000000 0.0000000 5.9932268 0.0000000 0.0000000 0.0000000 3.0203664 5 O -1.6682846 0.0000000 0.0000000 0.0000000 -4.7598786 0.0000000 0.0000000 0.0000000 -1.4355717 6 O -1.6682846 0.0000000 0.0000000 0.0000000 -4.7598786 0.0000000 0.0000000 0.0000000 -1.4355717 7 O -1.2590135 0.0000000 0.0000000 0.0000000 -1.2590135 0.0000000 0.0000000 0.0000000 -3.3667925 8 O -4.7598786 0.0000000 0.0000000 0.0000000 -1.6682846 0.0000000 0.0000000 0.0000000 -1.4355717 9 O -4.7598786 0.0000000 0.0000000 0.0000000 -1.6682846 0.0000000 0.0000000 0.0000000 -1.4355717 ---------------------------------------------------------------------------- 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[ 10, 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[ 19, 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[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 55, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 04:24:56]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:24:57]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/mmm (123) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.026902659999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.026902659999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.017567260000000 Atomic positions (fractional): 1 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 2 Rb 0.00000000000000 0.00000000000000 0.50000000000000 85.468 3 Hf 0.50000000000000 0.50000000000000 0.28004824472394 178.490 4 Hf 0.50000000000000 0.50000000000000 0.71995175527606 178.490 5 O 0.50000000000000 0.00000000000000 0.23565800346141 15.999 6 O 0.50000000000000 0.00000000000000 0.76434199653860 15.999 7 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 8 O 0.00000000000000 0.50000000000000 0.23565800346141 15.999 9 O 0.00000000000000 0.50000000000000 0.76434199653860 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.080707979999998 0.000000000000000 0.000000000000000 b 0.000000000000000 12.080707979999998 0.000000000000000 c 0.000000000000000 0.000000000000000 9.017567260000000 Atomic positions (fractional): 1 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 > 1 2 Rb 0.33333333333333 0.00000000000000 0.00000000000000 85.468 > 1 3 Rb 0.66666666666667 0.00000000000000 0.00000000000000 85.468 > 1 4 Rb 0.00000000000000 0.33333333333333 0.00000000000000 85.468 > 1 5 Rb 0.33333333333333 0.33333333333333 0.00000000000000 85.468 > 1 6 Rb 0.66666666666667 0.33333333333333 0.00000000000000 85.468 > 1 7 Rb 0.00000000000000 0.66666666666667 0.00000000000000 85.468 > 1 8 Rb 0.33333333333333 0.66666666666667 0.00000000000000 85.468 > 1 9 Rb 0.66666666666667 0.66666666666667 0.00000000000000 85.468 > 1 10 Rb 0.00000000000000 0.00000000000000 0.50000000000000 85.468 > 10 11 Rb 0.33333333333333 0.00000000000000 0.50000000000000 85.468 > 10 12 Rb 0.66666666666667 0.00000000000000 0.50000000000000 85.468 > 10 13 Rb 0.00000000000000 0.33333333333333 0.50000000000000 85.468 > 10 14 Rb 0.33333333333333 0.33333333333333 0.50000000000000 85.468 > 10 15 Rb 0.66666666666667 0.33333333333333 0.50000000000000 85.468 > 10 16 Rb 0.00000000000000 0.66666666666667 0.50000000000000 85.468 > 10 17 Rb 0.33333333333333 0.66666666666667 0.50000000000000 85.468 > 10 18 Rb 0.66666666666667 0.66666666666667 0.50000000000000 85.468 > 10 19 Hf 0.16666666666667 0.16666666666667 0.28004824472394 178.490 > 19 20 Hf 0.50000000000000 0.16666666666667 0.28004824472394 178.490 > 19 21 Hf 0.83333333333333 0.16666666666667 0.28004824472394 178.490 > 19 22 Hf 0.16666666666667 0.50000000000000 0.28004824472394 178.490 > 19 23 Hf 0.50000000000000 0.50000000000000 0.28004824472394 178.490 > 19 24 Hf 0.83333333333333 0.50000000000000 0.28004824472394 178.490 > 19 25 Hf 0.16666666666667 0.83333333333333 0.28004824472394 178.490 > 19 26 Hf 0.50000000000000 0.83333333333333 0.28004824472394 178.490 > 19 27 Hf 0.83333333333333 0.83333333333333 0.28004824472394 178.490 > 19 28 Hf 0.16666666666667 0.16666666666667 0.71995175527606 178.490 > 28 29 Hf 0.50000000000000 0.16666666666667 0.71995175527606 178.490 > 28 30 Hf 0.83333333333333 0.16666666666667 0.71995175527606 178.490 > 28 31 Hf 0.16666666666667 0.50000000000000 0.71995175527606 178.490 > 28 32 Hf 0.50000000000000 0.50000000000000 0.71995175527606 178.490 > 28 33 Hf 0.83333333333333 0.50000000000000 0.71995175527606 178.490 > 28 34 Hf 0.16666666666667 0.83333333333333 0.71995175527606 178.490 > 28 35 Hf 0.50000000000000 0.83333333333333 0.71995175527606 178.490 > 28 36 Hf 0.83333333333333 0.83333333333333 0.71995175527606 178.490 > 28 37 O 0.16666666666667 0.00000000000000 0.23565800346141 15.999 > 37 38 O 0.50000000000000 0.00000000000000 0.23565800346141 15.999 > 37 39 O 0.83333333333333 0.00000000000000 0.23565800346141 15.999 > 37 40 O 0.16666666666667 0.33333333333333 0.23565800346141 15.999 > 37 41 O 0.50000000000000 0.33333333333333 0.23565800346141 15.999 > 37 42 O 0.83333333333333 0.33333333333333 0.23565800346141 15.999 > 37 43 O 0.16666666666667 0.66666666666667 0.23565800346141 15.999 > 37 44 O 0.50000000000000 0.66666666666667 0.23565800346141 15.999 > 37 45 O 0.83333333333333 0.66666666666667 0.23565800346141 15.999 > 37 46 O 0.16666666666667 0.00000000000000 0.76434199653860 15.999 > 46 47 O 0.50000000000000 0.00000000000000 0.76434199653860 15.999 > 46 48 O 0.83333333333333 0.00000000000000 0.76434199653860 15.999 > 46 49 O 0.16666666666667 0.33333333333333 0.76434199653860 15.999 > 46 50 O 0.50000000000000 0.33333333333333 0.76434199653860 15.999 > 46 51 O 0.83333333333333 0.33333333333333 0.76434199653860 15.999 > 46 52 O 0.16666666666667 0.66666666666667 0.76434199653860 15.999 > 46 53 O 0.50000000000000 0.66666666666667 0.76434199653860 15.999 > 46 54 O 0.83333333333333 0.66666666666667 0.76434199653860 15.999 > 46 55 O 0.16666666666667 0.16666666666667 0.50000000000000 15.999 > 55 56 O 0.50000000000000 0.16666666666667 0.50000000000000 15.999 > 55 57 O 0.83333333333333 0.16666666666667 0.50000000000000 15.999 > 55 58 O 0.16666666666667 0.50000000000000 0.50000000000000 15.999 > 55 59 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 55 60 O 0.83333333333333 0.50000000000000 0.50000000000000 15.999 > 55 61 O 0.16666666666667 0.83333333333333 0.50000000000000 15.999 > 55 62 O 0.50000000000000 0.83333333333333 0.50000000000000 15.999 > 55 63 O 0.83333333333333 0.83333333333333 0.50000000000000 15.999 > 55 64 O 0.00000000000000 0.16666666666667 0.23565800346141 15.999 > 64 65 O 0.33333333333333 0.16666666666667 0.23565800346141 15.999 > 64 66 O 0.66666666666667 0.16666666666667 0.23565800346141 15.999 > 64 67 O 0.00000000000000 0.50000000000000 0.23565800346141 15.999 > 64 68 O 0.33333333333333 0.50000000000000 0.23565800346141 15.999 > 64 69 O 0.66666666666667 0.50000000000000 0.23565800346141 15.999 > 64 70 O 0.00000000000000 0.83333333333333 0.23565800346141 15.999 > 64 71 O 0.33333333333333 0.83333333333333 0.23565800346141 15.999 > 64 72 O 0.66666666666667 0.83333333333333 0.23565800346141 15.999 > 64 73 O 0.00000000000000 0.16666666666667 0.76434199653860 15.999 > 73 74 O 0.33333333333333 0.16666666666667 0.76434199653860 15.999 > 73 75 O 0.66666666666667 0.16666666666667 0.76434199653860 15.999 > 73 76 O 0.00000000000000 0.50000000000000 0.76434199653860 15.999 > 73 77 O 0.33333333333333 0.50000000000000 0.76434199653860 15.999 > 73 78 O 0.66666666666667 0.50000000000000 0.76434199653860 15.999 > 73 79 O 0.00000000000000 0.83333333333333 0.76434199653860 15.999 > 73 80 O 0.33333333333333 0.83333333333333 0.76434199653860 15.999 > 73 81 O 0.66666666666667 0.83333333333333 0.76434199653860 15.999 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.1430426 0.0000000 0.0000000 0.0000000 4.1430426 0.0000000 0.0000000 0.0000000 3.4538940 -------------------------- Born effective charges -------------------------- 1 Rb 0.9583135 0.0000000 0.0000000 0.0000000 0.9583135 0.0000000 0.0000000 0.0000000 2.0236167 2 Rb 1.1705729 0.0000000 0.0000000 0.0000000 1.1705729 0.0000000 0.0000000 0.0000000 1.0447300 3 Hf 5.9932268 0.0000000 0.0000000 0.0000000 5.9932268 0.0000000 0.0000000 0.0000000 3.0203664 4 Hf 5.9932268 0.0000000 0.0000000 0.0000000 5.9932268 0.0000000 0.0000000 0.0000000 3.0203664 5 O -1.6682846 0.0000000 0.0000000 0.0000000 -4.7598786 0.0000000 0.0000000 0.0000000 -1.4355717 6 O -1.6682846 0.0000000 0.0000000 0.0000000 -4.7598786 0.0000000 0.0000000 0.0000000 -1.4355717 7 O -1.2590135 0.0000000 0.0000000 0.0000000 -1.2590135 0.0000000 0.0000000 0.0000000 -3.3667925 8 O -4.7598786 0.0000000 0.0000000 0.0000000 -1.6682846 0.0000000 0.0000000 0.0000000 -1.4355717 9 O -4.7598786 0.0000000 0.0000000 0.0000000 -1.6682846 0.0000000 0.0000000 0.0000000 -1.4355717 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 12 12 6 ] 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: 0.79, Number of G-points: 307, Lambda: 0.16 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/112) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 112 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 2.358 ( 0.000 0.000 0.000) 0.000 2.358 ( 0.000 0.000 0.000) 0.000 2.791 ( 0.000 0.000 0.000) 0.000 2.791 ( 0.000 0.000 0.000) 0.000 3.218 ( 0.000 0.000 0.000) 0.000 3.738 ( 0.000 0.000 0.000) 0.000 4.045 ( 0.000 0.000 0.000) 0.000 4.045 ( 0.000 0.000 0.000) 0.000 5.234 ( 0.000 0.000 0.000) 0.000 5.842 ( 0.000 0.000 0.000) 0.000 6.675 ( 0.000 0.000 0.000) 0.000 7.266 ( 0.000 0.000 0.000) 0.000 7.266 ( 0.000 0.000 0.000) 0.000 7.374 ( 0.000 0.000 0.000) 0.000 7.374 ( 0.000 0.000 0.000) 0.000 8.940 ( 0.000 0.000 0.000) 0.000 8.940 ( 0.000 0.000 0.000) 0.000 9.497 ( 0.000 0.000 0.000) 0.000 12.248 ( 0.000 0.000 0.000) 0.000 15.051 ( 0.000 0.000 0.000) 0.000 15.051 ( 0.000 0.000 0.000) 0.000 15.086 ( 0.000 0.000 0.000) 0.000 15.086 ( 0.000 0.000 0.000) 0.000 23.511 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/112) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.375 ( 21.866 0.000 0.000) 21.866 0.713 ( 32.981 0.000 0.000) 32.981 1.082 ( 49.193 0.000 0.000) 49.193 2.439 ( 7.172 0.000 0.000) 7.172 2.505 ( 10.249 0.000 0.000) 10.249 2.792 ( 0.067 0.000 0.000) 0.067 2.845 ( 4.189 0.000 0.000) 4.189 3.224 ( 2.331 0.000 0.000) 2.331 3.727 ( 1.060 0.000 0.000) 1.060 4.044 ( -0.230 0.000 0.000) 0.230 4.115 ( 5.943 0.000 0.000) 5.943 5.263 ( 2.646 0.000 0.000) 2.646 5.908 ( 6.475 0.000 0.000) 6.475 6.669 ( -0.068 0.000 0.000) 0.068 7.432 ( 15.800 0.000 0.000) 15.800 7.539 ( 15.555 0.000 0.000) 15.555 7.889 ( 42.989 0.000 0.000) 42.989 8.769 ( 5.784 0.000 0.000) 5.784 8.957 ( 1.548 0.000 0.000) 1.548 9.428 ( -6.462 0.000 0.000) 6.462 10.986 ( 4.240 0.000 0.000) 4.240 12.136 ( -10.312 0.000 0.000) 10.312 15.006 ( -4.319 0.000 0.000) 4.319 15.039 ( -4.497 0.000 0.000) 4.497 15.437 ( 32.777 0.000 0.000) 32.777 20.923 ( 7.685 0.000 0.000) 7.685 23.510 ( 0.267 0.000 0.000) 0.267 ======================= Grid point 2 (3/112) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.866 ( 24.343 0.000 0.000) 24.343 1.344 ( 27.636 0.000 0.000) 27.636 1.993 ( 38.233 0.000 0.000) 38.233 2.616 ( 9.051 0.000 0.000) 9.051 2.626 ( 1.152 0.000 0.000) 1.152 2.793 ( -0.013 0.000 0.000) 0.013 2.964 ( 7.206 0.000 0.000) 7.206 3.303 ( 1.703 0.000 0.000) 1.703 3.925 ( 21.023 0.000 0.000) 21.023 4.031 ( -1.173 0.000 0.000) 1.173 4.291 ( 10.501 0.000 0.000) 10.501 5.330 ( 3.383 0.000 0.000) 3.383 6.105 ( 12.234 0.000 0.000) 12.234 6.704 ( 4.232 0.000 0.000) 4.232 7.892 ( 27.596 0.000 0.000) 27.596 7.991 ( 27.255 0.000 0.000) 27.255 8.842 ( 43.871 0.000 0.000) 43.871 8.924 ( 8.615 0.000 0.000) 8.615 9.002 ( 2.706 0.000 0.000) 2.706 9.243 ( -10.988 0.000 0.000) 10.988 11.106 ( 6.920 0.000 0.000) 6.920 11.856 ( -15.723 0.000 0.000) 15.723 14.877 ( -8.044 0.000 0.000) 8.044 14.904 ( -8.394 0.000 0.000) 8.394 16.340 ( 50.711 0.000 0.000) 50.711 21.144 ( 13.163 0.000 0.000) 13.163 23.544 ( 3.625 0.000 0.000) 3.625 ======================= Grid point 3 (4/112) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.351 ( 22.109 0.000 0.000) 22.109 1.853 ( 21.620 0.000 0.000) 21.620 2.608 ( -1.967 0.000 0.000) 1.967 2.643 ( 23.473 0.000 0.000) 23.473 2.787 ( 7.168 0.000 0.000) 7.168 2.790 ( -0.273 0.000 0.000) 0.273 3.164 ( 13.684 0.000 0.000) 13.684 3.260 ( -4.718 0.000 0.000) 4.718 3.993 ( -2.470 0.000 0.000) 2.470 4.511 ( 9.718 0.000 0.000) 9.718 4.520 ( 32.772 0.000 0.000) 32.772 5.388 ( 2.011 0.000 0.000) 2.011 6.397 ( 15.502 0.000 0.000) 15.502 6.867 ( 11.525 0.000 0.000) 11.525 8.525 ( 32.219 0.000 0.000) 32.219 8.618 ( 31.995 0.000 0.000) 31.995 8.989 ( -13.235 0.000 0.000) 13.235 9.064 ( 3.170 0.000 0.000) 3.170 9.100 ( 7.809 0.000 0.000) 7.809 9.610 ( 30.050 0.000 0.000) 30.050 11.238 ( 3.757 0.000 0.000) 3.757 11.542 ( -12.107 0.000 0.000) 12.107 14.682 ( -10.470 0.000 0.000) 10.470 14.701 ( -10.961 0.000 0.000) 10.961 17.366 ( 44.840 0.000 0.000) 44.840 21.442 ( 14.997 0.000 0.000) 14.997 23.682 ( 9.945 0.000 0.000) 9.945 ======================= Grid point 4 (5/112) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.772 ( 18.510 0.000 0.000) 18.510 2.241 ( 15.889 0.000 0.000) 15.889 2.560 ( -2.599 0.000 0.000) 2.599 2.780 ( -0.795 0.000 0.000) 0.795 2.907 ( 4.462 0.000 0.000) 4.462 2.944 ( 7.650 0.000 0.000) 7.650 3.138 ( -6.585 0.000 0.000) 6.585 3.558 ( 22.203 0.000 0.000) 22.203 3.932 ( -3.221 0.000 0.000) 3.221 4.666 ( 5.067 0.000 0.000) 5.067 5.176 ( 28.926 0.000 0.000) 28.926 5.408 ( -0.121 0.000 0.000) 0.121 6.724 ( 15.476 0.000 0.000) 15.476 7.157 ( 15.407 0.000 0.000) 15.407 8.710 ( -13.305 0.000 0.000) 13.305 9.123 ( 4.425 0.000 0.000) 4.425 9.172 ( 26.943 0.000 0.000) 26.943 9.229 ( 4.342 0.000 0.000) 4.342 9.259 ( 28.578 0.000 0.000) 28.578 10.104 ( 18.353 0.000 0.000) 18.353 11.122 ( -11.395 0.000 0.000) 11.395 11.504 ( 5.017 0.000 0.000) 5.017 14.459 ( -10.569 0.000 0.000) 10.569 14.467 ( -11.119 0.000 0.000) 11.119 18.109 ( 26.499 0.000 0.000) 26.499 21.737 ( 12.822 0.000 0.000) 12.822 23.938 ( 13.708 0.000 0.000) 13.708 ======================= Grid point 5 (6/112) ======================= q-point: ( 0.42 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.111 ( 13.958 0.000 0.000) 13.958 2.495 ( -3.939 0.000 0.000) 3.939 2.510 ( 10.144 0.000 0.000) 10.144 2.753 ( -1.960 0.000 0.000) 1.960 2.974 ( 2.071 0.000 0.000) 2.071 3.006 ( -5.570 0.000 0.000) 5.570 3.040 ( 2.499 0.000 0.000) 2.499 3.870 ( -2.484 0.000 0.000) 2.484 3.979 ( 16.567 0.000 0.000) 16.567 4.723 ( 0.767 0.000 0.000) 0.767 5.389 ( -1.442 0.000 0.000) 1.442 5.661 ( 16.839 0.000 0.000) 16.839 7.005 ( 10.805 0.000 0.000) 10.805 7.450 ( 11.465 0.000 0.000) 11.465 8.462 ( -9.808 0.000 0.000) 9.808 9.172 ( 1.614 0.000 0.000) 1.614 9.278 ( 0.729 0.000 0.000) 0.729 9.655 ( 17.113 0.000 0.000) 17.113 9.746 ( 17.217 0.000 0.000) 17.217 10.386 ( 9.029 0.000 0.000) 9.029 10.918 ( -7.240 0.000 0.000) 7.240 11.605 ( 3.777 0.000 0.000) 3.777 14.267 ( -7.464 0.000 0.000) 7.464 14.270 ( -7.053 0.000 0.000) 7.053 18.483 ( 10.661 0.000 0.000) 10.661 21.950 ( 7.331 0.000 0.000) 7.331 24.194 ( 9.749 0.000 0.000) 9.749 ======================= Grid point 6 (7/112) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.308 ( -0.000 0.000 0.000) 0.000 2.409 ( 0.000 0.000 0.000) 0.000 2.643 ( 0.000 0.000 0.000) 0.000 2.707 ( 0.000 0.000 0.000) 0.000 2.941 ( 0.000 0.000 0.000) 0.000 2.995 ( 0.000 0.000 0.000) 0.000 3.064 ( 0.000 0.000 0.000) 0.000 3.842 ( 0.000 0.000 0.000) 0.000 4.167 ( 0.000 0.000 0.000) 0.000 4.723 ( 0.000 0.000 0.000) 0.000 5.369 ( 0.000 0.000 0.000) 0.000 5.840 ( 0.000 0.000 0.000) 0.000 7.127 ( 0.000 0.000 0.000) 0.000 7.577 ( 0.000 0.000 0.000) 0.000 8.350 ( 0.000 0.000 0.000) 0.000 9.189 ( 0.000 0.000 0.000) 0.000 9.281 ( 0.000 0.000 0.000) 0.000 9.838 ( 0.000 0.000 0.000) 0.000 9.930 ( 0.000 0.000 0.000) 0.000 10.480 ( 0.000 0.000 0.000) 0.000 10.841 ( 0.000 0.000 0.000) 0.000 11.645 ( 0.000 0.000 0.000) 0.000 14.186 ( 0.000 0.000 0.000) 0.000 14.193 ( 0.000 0.000 0.000) 0.000 18.588 ( 0.000 0.000 0.000) 0.000 22.027 ( 0.000 0.000 0.000) 0.000 24.301 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 14 (8/112) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.589 ( 12.030 12.030 0.000) 17.013 0.612 ( 18.648 18.648 0.000) 26.372 1.704 ( 37.815 37.815 0.000) 53.478 2.512 ( 1.328 1.328 0.000) 1.878 2.558 ( 9.748 9.748 0.000) 13.786 2.842 ( 2.336 2.336 0.000) 3.304 2.847 ( 2.604 2.604 0.000) 3.683 3.267 ( 3.712 3.712 0.000) 5.250 3.762 ( 4.807 4.807 0.000) 6.798 4.054 ( -0.123 -0.123 0.000) 0.174 4.157 ( 5.268 5.268 0.000) 7.450 5.290 ( 2.440 2.440 0.000) 3.451 5.958 ( 5.184 5.184 0.000) 7.331 6.650 ( -0.591 -0.591 0.000) 0.836 7.380 ( 4.262 4.262 0.000) 6.028 7.498 ( 4.841 4.841 0.000) 6.847 8.465 ( 41.750 41.750 0.000) 59.044 8.819 ( 4.953 4.953 0.000) 7.005 9.014 ( 3.469 3.469 0.000) 4.906 9.367 ( -5.557 -5.557 0.000) 7.859 11.124 ( 8.127 8.127 0.000) 11.494 12.033 ( -9.433 -9.433 0.000) 13.341 15.023 ( -0.944 -0.944 0.000) 1.335 15.112 ( 1.396 1.396 0.000) 1.974 15.661 ( 26.210 26.210 0.000) 37.067 20.979 ( 6.792 6.792 0.000) 9.606 23.512 ( 0.493 0.493 0.000) 0.697 ======================= Grid point 15 (9/112) ======================= q-point: ( 0.17 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.041 ( 21.643 14.976 0.000) 26.319 1.069 ( 27.752 -13.449 0.000) 30.839 2.412 ( 27.918 26.270 0.000) 38.335 2.517 ( -0.081 -3.272 0.000) 3.273 2.821 ( 13.339 12.748 0.000) 18.450 2.858 ( 1.529 6.501 0.000) 6.678 2.989 ( 9.730 3.777 0.000) 10.438 3.315 ( -0.370 0.670 0.000) 0.765 4.011 ( 20.313 8.530 0.000) 22.031 4.034 ( -1.789 0.079 0.000) 1.791 4.327 ( 10.515 3.722 0.000) 11.155 5.353 ( 3.218 2.244 0.000) 3.924 6.128 ( 11.041 2.525 0.000) 11.326 6.671 ( 3.200 -2.596 0.000) 4.121 7.660 ( 20.813 -14.203 0.000) 25.197 7.758 ( 18.730 -12.087 0.000) 22.292 8.944 ( 6.028 3.393 0.000) 6.917 9.103 ( 5.921 5.548 0.000) 8.114 9.154 ( -2.888 -2.056 0.000) 3.545 9.400 ( 33.310 34.732 0.000) 48.123 11.271 ( 5.908 11.396 0.000) 12.837 11.784 ( -13.236 -5.870 0.000) 14.479 14.948 ( -5.882 5.197 0.000) 7.850 15.043 ( -6.756 10.814 0.000) 12.751 16.476 ( 47.702 14.601 0.000) 49.887 21.200 ( 13.800 6.174 0.000) 15.118 23.552 ( 3.952 1.050 0.000) 4.089 ======================= Grid point 16 (10/112) ======================= q-point: ( 0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.479 ( 20.325 11.590 0.000) 23.398 1.633 ( 25.892 -14.856 0.000) 29.851 2.519 ( 0.269 -3.278 0.000) 3.289 2.749 ( 5.094 4.501 0.000) 6.797 2.944 ( 6.688 10.115 0.000) 12.126 3.054 ( 8.769 19.689 0.000) 21.553 3.256 ( -4.740 -0.330 0.000) 4.752 3.293 ( 19.341 16.101 0.000) 25.166 3.980 ( -3.327 -1.197 0.000) 3.535 4.553 ( 10.283 3.860 0.000) 10.984 4.557 ( 30.286 4.016 0.000) 30.551 5.407 ( 1.717 2.101 0.000) 2.713 6.399 ( 14.687 0.432 0.000) 14.693 6.809 ( 10.284 -5.263 0.000) 11.553 8.158 ( 25.395 -26.020 0.000) 36.359 8.205 ( 22.482 -26.136 0.000) 34.475 8.961 ( -10.086 -5.027 0.000) 11.269 9.042 ( 3.693 1.685 0.000) 4.059 9.267 ( 9.194 6.469 0.000) 11.242 10.091 ( 28.697 34.532 0.000) 44.900 11.283 ( -7.860 -1.904 0.000) 8.088 11.608 ( -0.036 10.107 0.000) 10.107 14.797 ( -8.379 9.901 0.000) 12.970 14.865 ( -9.956 14.236 0.000) 17.372 17.449 ( 42.695 8.441 0.000) 43.521 21.517 ( 16.005 7.491 0.000) 17.672 23.696 ( 10.146 1.578 0.000) 10.268 ======================= Grid point 17 (11/112) ======================= q-point: ( 0.33 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.871 ( 17.344 9.086 0.000) 19.580 2.118 ( 20.565 -9.649 0.000) 22.716 2.524 ( -0.006 -0.830 0.000) 0.830 2.781 ( -0.204 1.642 0.000) 1.655 3.067 ( 4.759 7.010 0.000) 8.473 3.137 ( -6.459 -0.069 0.000) 6.459 3.187 ( 4.362 23.234 0.000) 23.640 3.692 ( 15.936 12.499 0.000) 20.253 3.917 ( -0.803 -0.420 0.000) 0.906 4.724 ( 5.971 5.084 0.000) 7.842 5.178 ( 27.928 0.412 0.000) 27.931 5.420 ( -0.365 1.646 0.000) 1.686 6.711 ( 14.806 -1.148 0.000) 14.851 7.076 ( 14.494 -7.486 0.000) 16.313 8.499 ( -0.968 -21.824 0.000) 21.845 8.635 ( 18.783 -31.622 0.000) 36.780 8.906 ( 10.800 -18.631 0.000) 21.536 9.120 ( 4.745 -0.942 0.000) 4.838 9.449 ( 7.623 4.878 0.000) 9.050 10.580 ( 18.934 32.240 0.000) 37.388 11.048 ( -11.621 -6.926 0.000) 13.528 11.699 ( 5.890 16.297 0.000) 17.328 14.617 ( -8.498 14.104 0.000) 16.467 14.651 ( -10.242 16.249 0.000) 19.208 18.159 ( 25.375 4.932 0.000) 25.850 21.831 ( 13.661 9.180 0.000) 16.459 23.953 ( 13.676 1.707 0.000) 13.782 ======================= Grid point 18 (12/112) ======================= q-point: ( 0.42 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.190 ( 13.219 7.340 0.000) 15.120 2.471 ( 13.348 -3.592 0.000) 13.823 2.507 ( -2.049 2.053 0.000) 2.901 2.757 ( -2.233 1.177 0.000) 2.524 3.005 ( -5.641 -0.014 0.000) 5.641 3.142 ( 2.573 7.489 0.000) 7.919 3.247 ( 1.709 24.224 0.000) 24.285 3.765 ( -2.792 -6.925 0.000) 7.467 4.104 ( 12.199 10.107 0.000) 15.841 4.806 ( 2.261 7.079 0.000) 7.431 5.398 ( -1.522 1.449 0.000) 2.102 5.652 ( 16.666 -0.808 0.000) 16.686 6.981 ( 10.387 -2.481 0.000) 10.679 7.353 ( 10.806 -9.306 0.000) 14.261 8.344 ( -8.628 -10.927 0.000) 13.923 8.875 ( 4.830 -22.975 0.000) 23.477 9.205 ( 12.538 -34.904 0.000) 37.087 9.276 ( 9.917 -8.332 0.000) 12.952 9.545 ( 0.918 -3.847 0.000) 3.955 10.862 ( -5.824 -5.867 0.000) 8.267 10.880 ( 9.984 30.918 0.000) 32.490 11.804 ( 3.829 16.674 0.000) 17.108 14.466 ( -5.590 17.527 0.000) 18.397 14.467 ( -6.833 17.700 0.000) 18.974 18.518 ( 10.276 3.433 0.000) 10.834 22.058 ( 7.780 10.391 0.000) 12.981 24.208 ( 9.650 1.523 0.000) 9.769 ======================= Grid point 19 (13/112) ======================= q-point: (-0.50 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.386 ( -0.000 7.833 0.000) 7.833 2.434 ( 0.000 2.336 0.000) 2.336 2.664 ( 0.000 1.899 0.000) 1.899 2.681 ( -0.000 -1.895 0.000) 1.895 2.938 ( 0.000 -0.208 0.000) 0.208 3.170 ( 0.000 8.419 0.000) 8.419 3.264 ( 0.000 24.349 0.000) 24.349 3.728 ( 0.000 -9.439 0.000) 9.439 4.243 ( 0.000 7.442 0.000) 7.442 4.828 ( 0.000 8.719 0.000) 8.719 5.377 ( 0.000 1.422 0.000) 1.422 5.830 ( 0.000 -0.989 0.000) 0.989 7.098 ( 0.000 -3.026 0.000) 3.026 7.473 ( 0.000 -10.222 0.000) 10.222 8.241 ( 0.000 -9.668 0.000) 9.668 8.911 ( 0.000 -17.769 0.000) 17.769 9.341 ( 0.000 -37.898 0.000) 37.898 9.440 ( 0.000 7.191 0.000) 7.191 9.502 ( 0.000 -27.615 0.000) 27.615 10.805 ( 0.000 -4.944 0.000) 4.944 10.985 ( 0.000 30.362 0.000) 30.362 11.845 ( 0.000 16.707 0.000) 16.707 14.393 ( 0.000 18.301 0.000) 18.301 14.405 ( 0.000 18.938 0.000) 18.938 18.619 ( 0.000 3.067 0.000) 3.067 22.140 ( 0.000 10.816 0.000) 10.816 24.313 ( 0.000 1.406 0.000) 1.406 ======================= Grid point 28 (14/112) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.024 ( 10.079 10.079 0.000) 14.254 1.403 ( 18.614 18.614 0.000) 26.324 2.482 ( -0.156 -0.156 0.000) 0.221 2.757 ( 7.547 7.547 0.000) 10.674 2.968 ( 3.497 3.497 0.000) 4.945 3.149 ( 18.243 18.243 0.000) 25.799 3.304 ( 24.378 24.378 0.000) 34.476 3.307 ( -1.683 -1.683 0.000) 2.380 4.019 ( -1.970 -1.970 0.000) 2.786 4.281 ( 17.248 17.248 0.000) 24.393 4.454 ( 8.493 8.493 0.000) 12.010 5.421 ( 4.078 4.078 0.000) 5.768 6.226 ( 7.298 7.298 0.000) 10.321 6.626 ( -0.920 -0.920 0.000) 1.301 7.517 ( 1.359 1.359 0.000) 1.922 7.637 ( 0.278 0.278 0.000) 0.393 9.013 ( -9.089 -9.089 0.000) 12.854 9.032 ( 3.917 3.917 0.000) 5.540 9.209 ( 5.598 5.598 0.000) 7.917 10.167 ( 34.747 34.747 0.000) 49.139 11.359 ( -6.333 -6.333 0.000) 8.957 11.740 ( 4.926 4.926 0.000) 6.966 15.028 ( 1.882 1.882 0.000) 2.661 15.210 ( 3.208 3.208 0.000) 4.537 16.989 ( 33.718 33.718 0.000) 47.684 21.416 ( 14.326 14.326 0.000) 20.259 23.606 ( 4.720 4.720 0.000) 6.675 ======================= Grid point 29 (15/112) ======================= q-point: ( 0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.406 ( 23.889 -4.876 0.000) 24.382 1.779 ( 17.400 16.120 0.000) 23.719 2.505 ( 2.152 1.655 0.000) 2.714 2.838 ( 1.509 4.238 0.000) 4.498 3.054 ( 4.924 2.828 0.000) 5.678 3.245 ( -4.238 -0.846 0.000) 4.321 3.516 ( 15.684 23.744 0.000) 28.457 3.782 ( 20.336 25.571 0.000) 32.671 3.943 ( -5.285 -2.225 0.000) 5.735 4.658 ( 10.325 6.054 0.000) 11.969 4.708 ( 23.454 10.917 0.000) 25.871 5.496 ( 2.438 6.890 0.000) 7.309 6.428 ( 11.712 2.699 0.000) 12.019 6.674 ( 6.189 -6.908 0.000) 9.275 7.678 ( 12.660 -18.102 0.000) 22.089 7.738 ( 8.492 -18.121 0.000) 20.012 8.806 ( -10.444 -9.299 0.000) 13.984 9.075 ( 0.261 0.232 0.000) 0.350 9.353 ( 7.754 3.292 0.000) 8.424 10.787 ( 25.147 30.763 0.000) 39.733 11.120 ( -13.706 -11.623 0.000) 17.971 11.903 ( 8.645 15.190 0.000) 17.478 15.025 ( -1.830 10.764 0.000) 10.919 15.179 ( -5.131 13.257 0.000) 14.215 17.733 ( 34.493 18.895 0.000) 39.329 21.760 ( 17.888 15.762 0.000) 23.841 23.763 ( 10.525 5.323 0.000) 11.795 ======================= Grid point 30 (16/112) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 296 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.923 ( 24.653 -7.724 0.000) 25.834 2.113 ( 14.693 13.172 0.000) 19.733 2.559 ( 2.750 4.151 0.000) 4.979 2.844 ( -0.770 3.890 0.000) 3.965 3.138 ( -5.897 0.352 0.000) 5.907 3.160 ( 5.070 2.466 0.000) 5.638 3.766 ( 8.511 30.803 0.000) 31.957 3.804 ( -7.845 -2.771 0.000) 8.320 4.144 ( 14.639 20.815 0.000) 25.447 4.848 ( 7.657 6.271 0.000) 9.898 5.211 ( 23.822 3.405 0.000) 24.064 5.514 ( -0.421 8.494 0.000) 8.504 6.680 ( 11.823 -1.871 0.000) 11.970 6.865 ( 10.885 -12.457 0.000) 16.543 7.936 ( 8.947 -28.008 0.000) 29.402 7.988 ( 16.332 -28.939 0.000) 33.230 8.609 ( -7.472 -12.187 0.000) 14.296 9.051 ( -2.590 -6.479 0.000) 6.978 9.497 ( 5.468 1.696 0.000) 5.725 10.852 ( -11.281 -11.415 0.000) 16.049 11.216 ( 16.514 27.803 0.000) 32.338 12.067 ( 6.944 17.528 0.000) 18.853 14.968 ( -3.280 17.917 0.000) 18.215 15.038 ( -7.638 18.435 0.000) 19.955 18.321 ( 21.549 10.771 0.000) 24.091 22.115 ( 15.539 17.907 0.000) 23.709 24.022 ( 13.444 5.223 0.000) 14.423 ======================= Grid point 31 (17/112) ======================= q-point: ( 0.42 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.377 ( 10.365 9.224 0.000) 13.875 2.379 ( 18.521 -4.780 0.000) 19.128 2.608 ( 1.714 8.183 0.000) 8.360 2.805 ( -3.305 2.986 0.000) 4.454 3.011 ( -5.911 0.861 0.000) 5.973 3.261 ( 4.721 3.089 0.000) 5.642 3.632 ( -8.249 -5.530 0.000) 9.931 3.884 ( 3.314 35.261 0.000) 35.416 4.381 ( 7.959 15.552 0.000) 17.471 4.974 ( 4.566 8.333 0.000) 9.502 5.494 ( -1.145 9.321 0.000) 9.391 5.631 ( 15.268 -1.104 0.000) 15.307 6.889 ( 7.813 -7.066 0.000) 10.534 7.065 ( 7.398 -18.503 0.000) 19.927 8.029 ( -0.408 -19.125 0.000) 19.129 8.322 ( 14.974 -27.861 0.000) 31.630 8.546 ( 1.281 -25.982 0.000) 26.013 8.965 ( -5.604 -17.972 0.000) 18.826 9.561 ( 0.874 2.942 0.000) 3.069 10.680 ( -5.188 -11.219 0.000) 12.360 11.475 ( 8.475 25.712 0.000) 27.072 12.182 ( 3.930 18.047 0.000) 18.470 14.895 ( -5.467 20.908 0.000) 21.611 14.906 ( -2.435 22.677 0.000) 22.808 18.630 ( 8.987 7.465 0.000) 11.683 22.373 ( 8.853 19.619 0.000) 21.524 24.269 ( 9.306 4.692 0.000) 10.422 ======================= Grid point 32 (18/112) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.500 ( -0.000 3.864 0.000) 3.864 2.625 ( 0.000 14.622 0.000) 14.622 2.643 ( 0.000 -1.761 0.000) 1.761 2.707 ( -0.000 1.776 0.000) 1.776 2.935 ( -0.000 -0.001 0.000) 0.001 3.332 ( 0.000 5.890 0.000) 5.890 3.518 ( 0.000 -9.671 0.000) 9.671 3.917 ( 0.000 36.651 0.000) 36.651 4.464 ( 0.000 12.814 0.000) 12.814 5.026 ( 0.000 9.496 0.000) 9.496 5.479 ( 0.000 10.012 0.000) 10.012 5.796 ( 0.000 -2.475 0.000) 2.475 6.976 ( 0.000 -9.755 0.000) 9.755 7.145 ( 0.000 -21.696 0.000) 21.696 8.003 ( 0.000 -12.078 0.000) 12.078 8.520 ( 0.000 -19.285 0.000) 19.285 8.578 ( 0.000 -33.585 0.000) 33.585 8.871 ( 0.000 -30.533 0.000) 30.533 9.563 ( 0.000 4.979 0.000) 4.979 10.629 ( 0.000 -11.370 0.000) 11.370 11.563 ( 0.000 24.887 0.000) 24.887 12.224 ( 0.000 18.087 0.000) 18.087 14.835 ( 0.000 21.689 0.000) 21.689 14.879 ( 0.000 24.393 0.000) 24.393 18.719 ( 0.000 6.655 0.000) 6.655 22.466 ( 0.000 20.247 0.000) 20.247 24.370 ( 0.000 4.419 0.000) 4.419 ======================= Grid point 42 (19/112) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.482 ( 12.099 12.099 0.000) 17.110 2.105 ( 14.637 14.637 0.000) 20.700 2.573 ( 4.636 4.636 0.000) 6.557 2.909 ( 2.142 2.142 0.000) 3.029 3.114 ( 3.377 3.377 0.000) 4.776 3.216 ( -2.079 -2.079 0.000) 2.940 3.856 ( -5.423 -5.423 0.000) 7.669 3.992 ( 21.429 21.429 0.000) 30.306 4.257 ( 18.424 18.424 0.000) 26.055 4.800 ( 7.556 7.556 0.000) 10.686 5.001 ( 16.528 16.528 0.000) 23.374 5.673 ( 8.614 8.614 0.000) 12.182 6.517 ( 5.608 5.608 0.000) 7.931 6.568 ( -2.219 -2.219 0.000) 3.139 7.442 ( -4.536 -4.536 0.000) 6.415 7.469 ( -7.476 -7.476 0.000) 10.572 8.596 ( -10.691 -10.691 0.000) 15.119 9.020 ( -5.592 -5.592 0.000) 7.908 9.441 ( 5.263 5.263 0.000) 7.443 10.854 ( -13.306 -13.306 0.000) 18.818 11.335 ( 22.188 22.188 0.000) 31.378 12.185 ( 11.770 11.770 0.000) 16.645 15.208 ( 6.571 6.571 0.000) 9.293 15.348 ( 2.929 2.929 0.000) 4.143 18.181 ( 22.372 22.372 0.000) 31.639 22.141 ( 20.043 20.043 0.000) 28.345 23.928 ( 10.507 10.507 0.000) 14.859 ======================= Grid point 43 (20/112) ======================= q-point: ( 0.33 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.849 ( 21.478 1.481 0.000) 21.529 2.367 ( 10.427 10.403 0.000) 14.729 2.687 ( 6.114 7.782 0.000) 9.896 2.919 ( -1.129 2.814 0.000) 3.032 3.157 ( -3.611 1.558 0.000) 3.933 3.196 ( 4.319 1.530 0.000) 4.582 3.713 ( -8.129 -5.527 0.000) 9.830 4.378 ( 15.451 26.515 0.000) 30.689 4.550 ( 10.177 17.068 0.000) 19.872 4.964 ( 8.213 4.841 0.000) 9.534 5.346 ( 15.805 9.964 0.000) 18.684 5.789 ( 2.517 17.025 0.000) 17.210 6.580 ( 1.787 -14.693 0.000) 14.801 6.617 ( 3.010 -5.313 0.000) 6.106 7.451 ( 5.717 -16.586 0.000) 17.544 7.501 ( 10.204 -16.744 0.000) 19.608 8.372 ( -10.736 -10.809 0.000) 15.235 8.853 ( -10.386 -12.098 0.000) 15.945 9.552 ( 4.946 3.523 0.000) 6.073 10.597 ( -10.948 -12.735 0.000) 16.794 11.712 ( 14.331 20.057 0.000) 24.651 12.389 ( 7.989 13.308 0.000) 15.522 15.301 ( 2.702 13.416 0.000) 13.685 15.331 ( -3.499 8.982 0.000) 9.639 18.584 ( 15.609 13.713 0.000) 20.778 22.543 ( 17.707 22.378 0.000) 28.536 24.177 ( 12.722 9.746 0.000) 16.026 ======================= Grid point 44 (21/112) ======================= q-point: ( 0.42 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.298 ( 20.437 -2.397 0.000) 20.577 2.529 ( 5.195 5.583 0.000) 7.626 2.820 ( 6.569 9.847 0.000) 11.837 2.857 ( -5.223 1.521 0.000) 5.440 3.068 ( -4.959 5.885 0.000) 7.696 3.284 ( 4.149 0.037 0.000) 4.149 3.535 ( -8.515 -4.091 0.000) 9.447 4.620 ( 7.781 33.570 0.000) 34.460 4.690 ( 3.739 13.779 0.000) 14.277 5.124 ( 6.444 5.736 0.000) 8.627 5.617 ( 9.478 0.191 0.000) 9.480 5.813 ( 0.459 20.414 0.000) 20.419 6.594 ( -0.337 -26.304 0.000) 26.306 6.648 ( 0.799 -16.910 0.000) 16.929 7.643 ( 10.500 -14.308 0.000) 17.747 7.817 ( 18.453 -19.321 0.000) 26.717 8.161 ( -9.297 -12.760 0.000) 15.788 8.592 ( -14.688 -17.659 0.000) 22.969 9.631 ( 2.497 3.595 0.000) 4.377 10.422 ( -5.704 -13.099 0.000) 14.288 11.933 ( 7.141 18.572 0.000) 19.897 12.515 ( 4.127 13.822 0.000) 14.425 15.246 ( -3.751 11.958 0.000) 12.533 15.333 ( 0.674 17.531 0.000) 17.544 18.815 ( 6.939 9.840 0.000) 12.041 22.837 ( 10.140 24.189 0.000) 26.228 24.409 ( 8.644 8.757 0.000) 12.305 ======================= Grid point 45 (22/112) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.582 ( 0.000 3.757 0.000) 3.757 2.610 ( 0.000 -1.352 0.000) 1.352 2.716 ( -0.000 -1.305 0.000) 1.305 2.944 ( 0.000 0.967 0.000) 0.967 2.961 ( -0.000 17.078 0.000) 17.078 3.366 ( 0.000 -4.548 0.000) 4.548 3.400 ( -0.000 1.006 0.000) 1.006 4.700 ( 0.000 37.245 0.000) 37.245 4.725 ( 0.000 12.183 0.000) 12.183 5.197 ( 0.000 6.663 0.000) 6.663 5.716 ( 0.000 -5.751 0.000) 5.751 5.818 ( 0.000 21.504 0.000) 21.504 6.587 ( 0.000 -31.170 0.000) 31.170 6.660 ( 0.000 -20.379 0.000) 20.379 7.785 ( 0.000 -8.224 0.000) 8.224 8.036 ( 0.000 -17.824 0.000) 17.824 8.140 ( 0.000 -16.859 0.000) 16.859 8.315 ( 0.000 -22.380 0.000) 22.380 9.656 ( 0.000 4.140 0.000) 4.140 10.364 ( 0.000 -13.626 0.000) 13.626 12.007 ( 0.000 18.001 0.000) 18.001 12.558 ( 0.000 13.904 0.000) 13.904 15.204 ( 0.000 12.816 0.000) 12.816 15.338 ( 0.000 18.880 0.000) 18.880 18.885 ( 0.000 8.852 0.000) 8.852 22.945 ( 0.000 24.860 0.000) 24.860 24.503 ( 0.000 8.325 0.000) 8.325 ======================= Grid point 56 (23/112) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.995 ( 12.003 12.003 0.000) 16.975 2.532 ( 5.820 5.820 0.000) 8.231 2.847 ( 6.793 6.793 0.000) 9.607 2.937 ( -1.499 -1.499 0.000) 2.120 3.205 ( 3.027 3.027 0.000) 4.281 3.238 ( 2.567 2.567 0.000) 3.631 3.584 ( -6.666 -6.666 0.000) 9.428 4.831 ( 17.802 17.802 0.000) 25.176 4.841 ( 10.686 10.686 0.000) 15.113 5.060 ( 5.238 5.238 0.000) 7.408 5.590 ( 11.356 11.356 0.000) 16.059 6.112 ( 11.388 11.388 0.000) 16.105 6.275 ( -13.966 -13.966 0.000) 19.751 6.420 ( -12.433 -12.433 0.000) 17.583 7.325 ( 3.802 3.802 0.000) 5.377 7.347 ( 2.462 2.462 0.000) 3.481 8.159 ( -9.879 -9.879 0.000) 13.972 8.570 ( -14.940 -14.940 0.000) 21.128 9.632 ( 3.974 3.974 0.000) 5.620 10.347 ( -10.961 -10.961 0.000) 15.502 12.050 ( 12.806 12.806 0.000) 18.110 12.616 ( 8.680 8.680 0.000) 12.275 15.418 ( 0.319 0.319 0.000) 0.452 15.514 ( 7.287 7.287 0.000) 10.305 18.845 ( 10.624 10.624 0.000) 15.024 22.991 ( 19.830 19.830 0.000) 28.044 24.406 ( 11.504 11.504 0.000) 16.269 ======================= Grid point 57 (24/112) ======================= q-point: ( 0.42 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.301 ( 16.222 2.848 0.000) 16.470 2.618 ( 2.625 3.095 0.000) 4.058 2.847 ( -7.364 -2.744 0.000) 7.859 2.948 ( 2.949 3.534 0.000) 4.603 3.269 ( 2.701 11.558 0.000) 11.869 3.293 ( 2.467 1.103 0.000) 2.702 3.456 ( -5.197 -3.540 0.000) 6.288 4.967 ( 2.378 13.323 0.000) 13.533 5.156 ( 14.283 14.957 0.000) 20.681 5.206 ( 7.471 2.341 0.000) 7.829 5.686 ( -4.438 8.258 0.000) 9.375 6.022 ( -8.923 -25.126 0.000) 26.663 6.239 ( -2.559 -19.849 0.000) 20.014 6.249 ( 2.394 16.870 0.000) 17.039 7.504 ( 10.999 0.036 0.000) 10.999 7.553 ( 14.894 -5.988 0.000) 16.052 7.960 ( -9.341 -7.442 0.000) 11.943 8.245 ( -16.191 -15.667 0.000) 22.530 9.705 ( 2.774 3.474 0.000) 4.446 10.162 ( -6.448 -11.387 0.000) 13.086 12.246 ( 6.247 11.807 0.000) 13.357 12.750 ( 4.292 8.932 0.000) 9.910 15.388 ( -2.140 2.483 0.000) 3.278 15.615 ( 2.823 9.810 0.000) 10.208 19.008 ( 5.094 8.117 0.000) 9.583 23.322 ( 11.392 21.419 0.000) 24.260 24.614 ( 7.764 10.350 0.000) 12.939 ======================= Grid point 58 (25/112) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.587 ( 0.000 -0.852 0.000) 0.852 2.645 ( 0.000 2.134 0.000) 2.134 2.659 ( -0.000 -3.576 0.000) 3.576 2.977 ( 0.000 2.128 0.000) 2.128 3.300 ( 0.000 14.886 0.000) 14.886 3.326 ( 0.000 0.118 0.000) 0.118 3.393 ( 0.000 -1.150 0.000) 1.150 4.987 ( 0.000 13.410 0.000) 13.410 5.293 ( 0.000 2.514 0.000) 2.514 5.391 ( 0.000 28.129 0.000) 28.129 5.524 ( -0.000 -13.428 0.000) 13.428 5.926 ( 0.000 -30.460 0.000) 30.460 6.242 ( 0.000 -16.546 0.000) 16.546 6.268 ( 0.000 19.246 0.000) 19.246 7.681 ( 0.000 -1.765 0.000) 1.765 7.808 ( -0.000 -5.932 0.000) 5.932 7.844 ( 0.000 -11.115 0.000) 11.115 7.948 ( -0.000 -13.321 0.000) 13.321 9.736 ( 0.000 3.576 0.000) 3.576 10.094 ( 0.000 -11.832 0.000) 11.832 12.311 ( 0.000 11.439 0.000) 11.439 12.794 ( 0.000 8.969 0.000) 8.969 15.362 ( 0.000 3.131 0.000) 3.131 15.642 ( 0.000 10.571 0.000) 10.571 19.059 ( 0.000 7.443 0.000) 7.443 23.443 ( 0.000 22.006 0.000) 22.006 24.699 ( 0.000 9.890 0.000) 9.890 ======================= Grid point 70 (26/112) ======================= q-point: ( 0.42 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.411 ( 7.417 7.417 0.000) 10.489 2.661 ( 1.195 1.195 0.000) 1.690 2.747 ( -6.674 -6.674 0.000) 9.439 3.002 ( 1.793 1.793 0.000) 2.535 3.323 ( 1.512 1.512 0.000) 2.139 3.395 ( -2.251 -2.251 0.000) 3.183 3.472 ( 7.192 7.192 0.000) 10.171 5.212 ( 7.398 7.398 0.000) 10.462 5.238 ( 2.384 2.384 0.000) 3.371 5.251 ( -1.783 -1.783 0.000) 2.522 5.576 ( -15.279 -15.279 0.000) 21.608 5.907 ( 3.972 3.972 0.000) 5.617 5.930 ( -3.510 -3.510 0.000) 4.964 6.490 ( 5.573 5.573 0.000) 7.882 7.560 ( 5.570 5.570 0.000) 7.877 7.584 ( 6.100 6.100 0.000) 8.627 7.831 ( -5.429 -5.429 0.000) 7.677 7.953 ( -12.399 -12.399 0.000) 17.535 9.769 ( 2.506 2.506 0.000) 3.544 9.971 ( -6.773 -6.773 0.000) 9.578 12.426 ( 5.698 5.698 0.000) 8.058 12.887 ( 4.338 4.338 0.000) 6.135 15.391 ( -1.161 -1.161 0.000) 1.641 15.752 ( 3.881 3.881 0.000) 5.488 19.136 ( 4.106 4.106 0.000) 5.807 23.680 ( 12.325 12.325 0.000) 17.430 24.803 ( 7.013 7.013 0.000) 9.918 ======================= Grid point 71 (27/112) ======================= q-point: (-0.50 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.574 ( 0.000 -0.428 0.000) 0.428 2.594 ( -0.000 -2.324 0.000) 2.324 2.673 ( 0.000 0.704 0.000) 0.704 3.021 ( 0.000 1.756 0.000) 1.756 3.343 ( 0.000 1.065 0.000) 1.065 3.368 ( -0.000 -1.056 0.000) 1.056 3.549 ( 0.000 8.611 0.000) 8.611 5.214 ( 0.000 -13.522 0.000) 13.522 5.258 ( -0.000 11.442 0.000) 11.442 5.263 ( 0.000 -8.333 0.000) 8.333 5.451 ( 0.000 -10.535 0.000) 10.535 5.829 ( 0.000 13.980 0.000) 13.980 6.024 ( 0.000 -5.504 0.000) 5.504 6.533 ( -0.000 5.976 0.000) 5.976 7.693 ( 0.000 2.026 0.000) 2.026 7.703 ( 0.000 -2.612 0.000) 2.612 7.737 ( -0.000 -1.655 0.000) 1.655 7.751 ( -0.000 -6.054 0.000) 6.054 9.799 ( 0.000 2.319 0.000) 2.319 9.896 ( 0.000 -6.808 0.000) 6.808 12.485 ( 0.000 5.505 0.000) 5.505 12.931 ( 0.000 4.335 0.000) 4.335 15.374 ( 0.000 -0.857 0.000) 0.857 15.790 ( 0.000 4.166 0.000) 4.166 19.178 ( 0.000 3.834 0.000) 3.834 23.810 ( 0.000 12.670 0.000) 12.670 24.879 ( 0.000 6.724 0.000) 6.724 ======================= Grid point 90 (28/112) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.570 ( 0.000 0.000 0.000) 0.000 2.570 ( 0.000 0.000 0.000) 0.000 2.679 ( 0.000 0.000 0.000) 0.000 3.040 ( 0.000 0.000 0.000) 0.000 3.356 ( 0.000 0.000 0.000) 0.000 3.356 ( 0.000 0.000 0.000) 0.000 3.640 ( 0.000 0.000 0.000) 0.000 5.062 ( 0.000 0.000 0.000) 0.000 5.117 ( 0.000 0.000 0.000) 0.000 5.391 ( 0.000 0.000 0.000) 0.000 5.391 ( 0.000 0.000 0.000) 0.000 5.972 ( 0.000 0.000 0.000) 0.000 5.972 ( 0.000 0.000 0.000) 0.000 6.575 ( 0.000 0.000 0.000) 0.000 7.689 ( 0.000 0.000 0.000) 0.000 7.689 ( 0.000 0.000 0.000) 0.000 7.722 ( 0.000 0.000 0.000) 0.000 7.722 ( 0.000 0.000 0.000) 0.000 9.824 ( 0.000 0.000 0.000) 0.000 9.824 ( 0.000 0.000 0.000) 0.000 12.542 ( 0.000 0.000 0.000) 0.000 12.976 ( 0.000 0.000 0.000) 0.000 15.360 ( 0.000 0.000 0.000) 0.000 15.831 ( 0.000 0.000 0.000) 0.000 19.217 ( 0.000 0.000 0.000) 0.000 23.944 ( 0.000 0.000 0.000) 0.000 24.952 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 169 (29/112) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.434 ( 0.000 0.000 22.941) 22.941 0.434 ( -0.000 0.000 22.941) 22.941 0.747 ( 0.000 0.000 38.916) 38.916 2.192 ( 0.000 0.000 -14.588) 14.588 2.192 ( 0.000 0.000 -14.588) 14.588 2.902 ( 0.000 0.000 8.715) 8.715 2.902 ( 0.000 0.000 8.715) 8.715 3.348 ( 0.000 0.000 -0.140) 0.140 4.034 ( -0.000 -0.000 -18.652) 18.652 4.038 ( 0.000 0.000 -0.793) 0.793 4.038 ( 0.000 0.000 -0.793) 0.793 5.334 ( 0.000 0.000 8.609) 8.609 5.849 ( 0.000 0.000 0.697) 0.697 6.669 ( 0.000 0.000 -0.609) 0.609 7.271 ( 0.000 -0.000 0.561) 0.561 7.271 ( 0.000 0.000 0.561) 0.561 7.369 ( 0.000 -0.000 -0.557) 0.557 7.369 ( -0.000 -0.000 -0.557) 0.557 8.940 ( 0.000 0.000 -0.001) 0.001 8.940 ( 0.000 0.000 -0.001) 0.001 11.740 ( 0.000 0.000 2.132) 2.132 12.228 ( -0.000 0.000 -2.008) 2.008 15.039 ( -0.000 -0.000 -0.940) 0.940 15.039 ( 0.000 0.000 -0.940) 0.940 15.098 ( 0.000 0.000 0.932) 0.932 15.098 ( 0.000 0.000 0.932) 0.932 24.945 ( 0.000 0.000 0.011) 0.011 ======================= Grid point 170 (30/112) ======================= q-point: ( 0.08 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.564 ( 11.659 0.000 17.323) 20.881 0.830 ( 27.903 0.000 11.478) 30.171 1.274 ( 38.942 0.000 17.180) 42.564 2.274 ( 7.233 0.000 -14.006) 15.763 2.351 ( 11.276 0.000 -12.712) 16.992 2.907 ( 0.446 0.000 8.687) 8.699 2.936 ( 1.300 0.000 7.415) 7.528 3.293 ( 2.697 0.000 5.286) 5.934 3.667 ( -3.449 0.000 -7.572) 8.320 4.037 ( -0.158 0.000 -0.712) 0.729 4.105 ( 5.670 0.000 -1.053) 5.767 5.304 ( 0.587 0.000 4.213) 4.254 5.919 ( 6.913 0.000 1.152) 7.008 6.666 ( 0.242 0.000 -0.301) 0.386 7.437 ( 15.754 0.000 0.508) 15.762 7.534 ( 15.601 0.000 -0.505) 15.609 7.900 ( 44.056 0.000 1.243) 44.074 8.637 ( 26.402 0.000 -16.573) 31.172 8.957 ( 1.548 0.000 -0.000) 1.548 9.127 ( 13.336 0.000 -16.987) 21.597 11.215 ( -13.804 0.000 17.583) 22.354 12.073 ( -11.034 0.000 -6.233) 12.673 14.994 ( -4.293 0.000 -0.915) 4.390 15.051 ( -4.522 0.000 0.907) 4.612 15.450 ( 34.427 0.000 1.418) 34.456 18.396 ( 135.660 0.000 -142.852) 197.003 24.421 ( -28.879 0.000 35.073) 45.433 ======================= Grid point 171 (31/112) ======================= q-point: ( 0.17 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.912 ( 19.885 0.000 5.547) 20.644 1.402 ( 26.061 0.000 6.021) 26.747 2.048 ( 33.127 0.000 2.184) 33.199 2.449 ( 8.724 0.000 -12.569) 15.300 2.549 ( 7.732 0.000 -4.521) 8.956 2.920 ( 0.836 0.000 8.382) 8.423 2.926 ( -0.858 0.000 -1.159) 1.442 3.413 ( 3.378 0.000 7.291) 8.035 3.874 ( 24.212 0.000 -4.747) 24.673 4.026 ( -1.067 0.000 -0.517) 1.186 4.273 ( 10.090 0.000 -1.879) 10.263 5.333 ( 1.818 0.000 0.386) 1.859 6.129 ( 12.923 0.000 2.346) 13.134 6.707 ( 4.417 0.000 0.273) 4.425 7.895 ( 27.522 0.000 0.371) 27.524 7.988 ( 27.328 0.000 -0.369) 27.330 8.860 ( 42.883 0.000 1.641) 42.915 8.919 ( 9.317 0.000 -0.514) 9.331 9.002 ( 2.707 0.000 0.000) 2.707 9.216 ( -3.133 0.000 -2.691) 4.130 11.142 ( 2.853 0.000 3.942) 4.866 11.787 ( -15.646 0.000 -7.059) 17.165 14.866 ( -8.001 0.000 -0.843) 8.046 14.915 ( -8.436 0.000 0.836) 8.477 16.378 ( 51.045 0.000 4.087) 51.208 20.127 ( 52.186 0.000 -81.726) 96.966 24.031 ( -9.926 0.000 32.888) 34.353 ======================= Grid point 172 (32/112) ======================= q-point: ( 0.25 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.323 ( 19.100 0.000 -1.969) 19.202 1.888 ( 20.833 0.000 3.706) 21.160 2.503 ( 7.641 0.000 -9.473) 12.170 2.607 ( 6.158 0.000 -10.184) 11.901 2.788 ( 16.799 0.000 11.097) 20.134 2.938 ( 3.668 0.000 -10.749) 11.358 2.941 ( 1.183 0.000 7.066) 7.165 3.448 ( 2.037 0.000 8.612) 8.849 3.990 ( -2.371 0.000 -0.298) 2.390 4.431 ( 14.537 0.000 -4.636) 15.258 4.571 ( 29.135 0.000 1.879) 29.195 5.366 ( 1.103 0.000 -2.175) 2.439 6.433 ( 15.961 0.000 3.599) 16.362 6.871 ( 11.541 0.000 0.421) 11.548 8.527 ( 32.146 0.000 0.206) 32.146 8.616 ( 32.065 0.000 -0.208) 32.066 9.004 ( -5.757 0.000 0.374) 5.769 9.064 ( 3.173 0.000 0.003) 3.173 9.135 ( 2.247 0.000 4.500) 5.030 9.617 ( 28.968 0.000 0.807) 28.979 11.232 ( 3.109 0.000 -0.558) 3.159 11.480 ( -11.518 0.000 -6.208) 13.084 14.672 ( -10.426 0.000 -0.735) 10.452 14.711 ( -11.004 0.000 0.729) 11.028 17.387 ( 43.059 0.000 2.188) 43.114 20.971 ( 33.174 0.000 -41.386) 53.041 23.958 ( 2.003 0.000 22.432) 22.521 ======================= Grid point 173 (33/112) ======================= q-point: ( 0.33 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.686 ( 15.797 0.000 -7.803) 17.619 2.263 ( 15.338 0.000 2.334) 15.514 2.542 ( -1.357 0.000 -1.646) 2.133 2.699 ( 2.782 0.000 -6.456) 7.030 2.906 ( 0.441 0.000 -8.960) 8.971 2.968 ( 1.308 0.000 4.268) 4.464 3.173 ( 8.797 0.000 8.735) 12.397 3.597 ( 14.481 0.000 3.080) 14.805 3.931 ( -3.153 0.000 -0.122) 3.155 4.583 ( 3.550 0.000 -7.100) 7.938 5.245 ( 30.436 0.000 5.584) 30.944 5.374 ( -0.151 0.000 -3.351) 3.354 6.765 ( 15.482 0.000 4.021) 15.996 7.165 ( 15.913 0.000 0.863) 15.937 8.788 ( -12.229 0.000 7.773) 14.491 9.124 ( 4.095 0.000 0.043) 4.095 9.172 ( 27.274 0.000 -0.022) 27.274 9.213 ( 2.825 0.000 -1.400) 3.153 9.259 ( 28.577 0.000 -0.022) 28.577 10.083 ( 16.596 0.000 -2.371) 16.765 11.121 ( -9.612 0.000 0.197) 9.614 11.459 ( 5.238 0.000 -4.702) 7.039 14.450 ( -10.558 0.000 -0.600) 10.575 14.477 ( -11.129 0.000 0.596) 11.145 18.088 ( 24.482 0.000 -2.191) 24.580 21.554 ( 23.164 0.000 -16.754) 28.588 24.076 ( 8.297 0.000 12.469) 14.977 ======================= Grid point 174 (34/112) ======================= q-point: ( 0.42 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.969 ( 11.197 0.000 -12.862) 17.053 2.479 ( -4.207 0.000 -0.601) 4.249 2.521 ( 9.588 0.000 1.164) 9.658 2.725 ( -0.274 0.000 -2.728) 2.742 2.902 ( -0.489 0.000 -7.106) 7.123 2.991 ( 0.901 0.000 1.548) 1.791 3.257 ( 1.529 0.000 16.026) 16.099 3.870 ( -2.457 0.000 -0.024) 2.457 3.954 ( 16.433 0.000 -2.521) 16.625 4.596 ( -1.938 0.000 -10.708) 10.882 5.354 ( -1.110 0.000 -3.306) 3.487 5.763 ( 17.966 0.000 8.243) 19.767 7.042 ( 10.364 0.000 3.376) 10.901 7.483 ( 13.481 0.000 3.585) 13.950 8.538 ( -10.996 0.000 7.899) 13.539 9.172 ( 1.614 0.000 -0.000) 1.614 9.238 ( -0.109 0.000 -4.243) 4.245 9.654 ( 17.078 0.000 -0.056) 17.078 9.746 ( 17.251 0.000 0.055) 17.252 10.319 ( 6.592 0.000 -6.563) 9.302 10.972 ( -4.244 0.000 5.486) 6.936 11.560 ( 3.748 0.000 -4.750) 6.051 14.260 ( -7.118 0.000 -0.417) 7.130 14.277 ( -7.400 0.000 0.413) 7.411 18.430 ( 9.646 0.000 -5.264) 10.989 21.920 ( 11.946 0.000 -2.845) 12.280 24.248 ( 7.050 0.000 5.159) 8.736 ======================= Grid point 175 (35/112) ======================= q-point: (-0.50 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.106 ( 0.000 0.000 -16.761) 16.761 2.415 ( 0.000 0.000 0.624) 0.624 2.643 ( 0.000 0.000 -0.001) 0.001 2.701 ( 0.000 0.000 -0.628) 0.628 2.896 ( 0.000 0.000 -4.762) 4.762 3.001 ( 0.000 0.000 0.579) 0.579 3.271 ( 0.000 0.000 17.345) 17.345 3.842 ( 0.000 0.000 0.000) 0.000 4.157 ( 0.000 0.000 -1.154) 1.154 4.551 ( 0.000 0.000 -14.783) 14.783 5.340 ( 0.000 0.000 -2.929) 2.929 5.954 ( 0.000 0.000 9.240) 9.240 7.156 ( 0.000 0.000 2.561) 2.561 7.645 ( 0.000 0.000 7.209) 7.209 8.403 ( 0.000 0.000 5.419) 5.419 9.189 ( 0.000 0.000 -0.000) 0.000 9.232 ( 0.000 0.000 -5.117) 5.117 9.837 ( 0.000 0.000 -0.093) 0.093 9.931 ( 0.000 0.000 0.092) 0.092 10.381 ( 0.000 0.000 -8.657) 8.657 10.934 ( 0.000 0.000 8.309) 8.309 11.600 ( 0.000 0.000 -4.800) 4.800 14.182 ( 0.000 0.000 -0.280) 0.280 14.197 ( 0.000 0.000 0.277) 0.277 18.524 ( 0.000 0.000 -6.217) 6.217 22.044 ( 0.000 0.000 1.544) 1.544 24.327 ( 0.000 0.000 2.557) 2.557 ======================= Grid point 183 (36/112) ======================= q-point: ( 0.08 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.680 ( 8.544 8.544 8.967) 15.046 0.769 ( 13.399 13.399 15.076) 24.214 1.817 ( 34.532 34.532 10.117) 49.872 2.345 ( 7.109 7.109 -16.336) 19.182 2.415 ( 4.646 4.646 -8.400) 10.665 2.876 ( -1.523 -1.523 3.121) 3.792 3.007 ( 5.324 5.324 11.376) 13.643 3.330 ( 3.994 3.994 5.260) 7.718 3.691 ( 4.963 4.963 -7.850) 10.530 4.047 ( -0.110 -0.110 -0.767) 0.783 4.145 ( 5.105 5.105 -1.113) 7.304 5.313 ( 0.993 0.993 2.381) 2.765 5.970 ( 5.256 5.256 1.138) 7.519 6.653 ( -0.268 -0.268 0.230) 0.444 7.385 ( 4.282 4.282 0.482) 6.076 7.489 ( 4.710 4.710 -0.956) 6.729 8.485 ( 42.236 42.236 2.158) 59.769 8.810 ( 7.892 7.892 -1.135) 11.219 9.012 ( 3.382 3.382 -0.207) 4.787 9.228 ( 5.405 5.405 -12.599) 14.737 11.214 ( 1.376 1.376 8.666) 8.882 11.966 ( -9.664 -9.664 -6.846) 15.285 15.015 ( -0.836 -0.836 -0.742) 1.396 15.120 ( 1.282 1.282 0.718) 1.950 15.696 ( 27.636 27.636 3.781) 39.265 19.290 ( 59.545 59.545 -118.960) 145.749 24.207 ( -14.561 -14.561 37.162) 42.487 ======================= Grid point 184 (37/112) ======================= q-point: ( 0.17 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.027 ( 20.282 3.258 2.190) 20.659 1.180 ( 24.135 -2.460 8.128) 25.586 2.415 ( 14.377 14.811 -5.458) 21.351 2.491 ( 9.092 8.098 -7.362) 14.228 2.598 ( 15.746 7.604 -1.953) 17.595 2.875 ( 2.375 2.753 -3.796) 5.256 3.113 ( 4.339 11.712 10.252) 16.158 3.424 ( 4.047 1.522 8.194) 9.265 3.967 ( 22.073 8.743 -4.395) 24.145 4.030 ( -1.354 0.462 -0.524) 1.524 4.310 ( 10.142 3.740 -1.799) 10.959 5.345 ( 1.867 1.251 -0.709) 2.357 6.144 ( 11.454 1.865 1.615) 11.717 6.680 ( 3.424 -2.104 0.846) 4.107 7.662 ( 20.610 -13.990 0.260) 24.911 7.749 ( 18.836 -12.416 -0.926) 22.579 8.929 ( 3.606 0.860 -1.119) 3.872 9.097 ( 5.054 5.099 -0.487) 7.196 9.223 ( 1.543 2.621 6.179) 6.887 9.390 ( 35.663 35.889 -0.797) 50.602 11.281 ( 4.199 10.058 1.119) 10.957 11.716 ( -13.022 -5.776 -6.877) 15.819 14.940 ( -5.895 5.394 -0.707) 8.022 15.052 ( -6.699 10.591 0.799) 12.557 16.527 ( 47.620 15.605 5.439) 50.406 20.336 ( 41.574 18.737 -71.814) 85.069 23.982 ( -6.141 -3.713 30.679) 31.508 ======================= Grid point 185 (38/112) ======================= q-point: ( 0.25 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.429 ( 18.153 7.805 -2.773) 19.954 1.702 ( 24.912 -10.081 5.041) 27.343 2.502 ( 1.815 -1.034 -2.004) 2.895 2.679 ( 5.622 6.063 -10.434) 13.313 2.840 ( 4.679 0.612 -6.368) 7.926 3.074 ( 13.951 15.600 -0.914) 20.948 3.182 ( 2.603 17.334 6.660) 18.751 3.516 ( 6.353 8.671 10.493) 15.021 3.978 ( -3.273 -1.036 -0.234) 3.441 4.485 ( 14.616 4.988 -4.008) 15.955 4.596 ( 27.233 2.713 1.128) 27.391 5.378 ( 1.117 1.576 -2.776) 3.382 6.426 ( 15.127 -0.551 2.565) 15.353 6.819 ( 10.256 -4.696 1.029) 11.327 8.155 ( 25.085 -25.849 -0.228) 36.020 8.200 ( 22.828 -26.470 -0.579) 34.959 8.937 ( -3.011 -5.122 -1.318) 6.086 9.129 ( -1.074 3.449 6.368) 7.321 9.286 ( 7.582 6.218 3.297) 10.345 10.070 ( 27.084 32.243 -2.329) 42.173 11.280 ( -7.524 -1.094 -0.258) 7.607 11.553 ( 0.974 10.762 -5.545) 12.146 14.789 ( -8.383 10.023 -0.701) 13.085 14.874 ( -9.958 14.172 0.823) 17.340 17.478 ( 40.877 9.118 3.030) 41.991 21.081 ( 31.532 10.663 -38.641) 51.001 23.955 ( 3.243 0.057 21.314) 21.559 ======================= Grid point 186 (39/112) ======================= q-point: ( 0.33 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.771 ( 14.782 7.429 -7.971) 18.364 2.174 ( 19.999 -6.271 3.997) 21.337 2.522 ( -0.043 -0.377 0.038) 0.381 2.747 ( 1.705 3.499 -4.193) 5.721 2.903 ( 1.591 1.083 -12.397) 12.545 3.202 ( 1.435 12.159 4.354) 12.995 3.280 ( 4.418 14.674 8.287) 17.422 3.723 ( 10.923 11.918 2.663) 16.384 3.915 ( -0.773 -0.475 -0.222) 0.934 4.649 ( 4.524 5.871 -6.359) 9.766 5.240 ( 29.468 -0.337 5.006) 29.892 5.387 ( -0.169 1.699 -3.331) 3.743 6.743 ( 14.848 -2.093 3.030) 15.298 7.089 ( 14.959 -7.013 1.355) 16.577 8.529 ( 2.951 -24.752 2.691) 25.072 8.627 ( 18.183 -31.726 -0.770) 36.575 8.929 ( 8.777 -16.715 2.254) 19.013 9.149 ( 3.365 0.636 3.437) 4.852 9.444 ( 6.666 4.630 -0.441) 8.128 10.501 ( 14.240 25.100 -7.886) 29.916 11.099 ( -6.314 0.075 5.095) 8.113 11.654 ( 6.053 16.384 -4.718) 18.093 14.609 ( -8.537 14.158 -0.668) 16.546 14.660 ( -10.220 16.257 0.762) 19.217 18.147 ( 23.487 5.777 -1.226) 24.218 21.649 ( 23.030 9.323 -16.701) 29.937 24.089 ( 8.696 1.446 12.218) 15.066 ======================= Grid point 187 (40/112) ======================= q-point: ( 0.42 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.034 ( 10.244 6.200 -13.187) 17.812 2.465 ( 1.511 -0.264 -0.011) 1.534 2.540 ( 8.143 1.265 2.108) 8.506 2.767 ( 0.351 3.316 -0.224) 3.342 2.908 ( -0.789 0.777 -8.053) 8.128 3.228 ( 1.084 14.910 3.702) 15.401 3.333 ( 1.356 12.570 11.125) 16.840 3.759 ( -3.075 -6.743 -0.651) 7.439 4.088 ( 11.813 10.187 -1.639) 15.685 4.692 ( 0.048 8.251 -9.600) 12.658 5.367 ( -1.095 1.807 -2.935) 3.617 5.745 ( 17.689 -1.660 7.563) 19.310 7.009 ( 9.943 -3.420 2.449) 10.796 7.390 ( 12.775 -8.874 3.956) 16.050 8.406 ( -9.062 -12.208 6.340) 16.473 8.854 ( 4.270 -23.052 -2.188) 23.546 9.203 ( 12.132 -32.555 -0.181) 34.743 9.287 ( 8.989 -8.401 1.197) 12.361 9.528 ( 0.898 -4.920 -1.819) 5.322 10.653 ( 1.962 9.849 -11.754) 15.460 11.079 ( 3.033 15.266 10.909) 19.007 11.762 ( 3.914 16.915 -4.514) 17.940 14.455 ( -5.839 17.441 -0.545) 18.400 14.479 ( -6.594 17.833 0.610) 19.023 18.476 ( 9.342 4.502 -4.106) 11.153 22.016 ( 12.055 9.342 -3.953) 15.755 24.265 ( 7.109 1.806 5.426) 9.124 ======================= Grid point 188 (41/112) ======================= q-point: (-0.50 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.156 ( 0.000 5.436 -17.290) 18.125 2.436 ( 0.000 1.972 0.184) 1.981 2.666 ( 0.000 2.065 0.224) 2.077 2.764 ( 0.000 5.075 3.362) 6.088 2.893 ( 0.000 -0.156 -4.726) 4.728 3.241 ( 0.000 16.330 2.763) 16.562 3.347 ( 0.000 12.117 11.900) 16.983 3.719 ( 0.000 -9.810 -0.965) 9.858 4.230 ( 0.000 7.212 -1.401) 7.347 4.682 ( 0.000 10.635 -12.383) 16.323 5.353 ( 0.000 1.862 -2.451) 3.078 5.934 ( 0.000 -1.954 8.458) 8.681 7.118 ( 0.000 -4.018 1.651) 4.344 7.543 ( 0.000 -9.890 7.398) 12.351 8.288 ( 0.000 -10.193 4.822) 11.276 8.885 ( 0.000 -18.056 -2.911) 18.289 9.341 ( 0.000 -37.549 -0.029) 37.549 9.421 ( 0.000 7.795 -1.833) 8.007 9.500 ( 0.000 -27.692 -0.293) 27.693 10.665 ( 0.000 4.690 -10.163) 11.193 11.125 ( 0.000 20.677 10.323) 23.110 11.804 ( 0.000 17.029 -4.414) 17.592 14.390 ( 0.000 18.475 -0.234) 18.477 14.409 ( 0.000 18.802 0.287) 18.804 18.568 ( 0.000 4.214 -4.994) 6.534 22.141 ( 0.000 9.457 0.120) 9.458 24.344 ( 0.000 1.834 2.985) 3.503 ======================= Grid point 197 (42/112) ======================= q-point: ( 0.17 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.061 ( 10.345 10.345 3.855) 15.130 1.443 ( 17.137 17.137 4.282) 24.610 2.472 ( 1.132 1.132 -1.322) 2.076 2.694 ( 8.309 8.309 -18.229) 21.688 2.776 ( 3.904 3.904 0.554) 5.549 3.110 ( 13.051 13.051 -7.055) 19.759 3.387 ( 13.533 13.533 14.594) 24.068 3.530 ( 11.475 11.475 11.430) 19.849 4.018 ( -1.253 -1.253 -0.053) 1.772 4.248 ( 17.546 17.546 -3.448) 25.052 4.434 ( 8.307 8.307 -1.999) 11.917 5.391 ( 3.209 3.209 -2.883) 5.376 6.227 ( 6.641 6.641 0.111) 9.392 6.647 ( -0.260 -0.260 2.086) 2.118 7.523 ( 1.307 1.307 0.577) 1.937 7.625 ( 0.357 0.357 -1.185) 1.288 8.910 ( -3.320 -3.320 -3.992) 6.163 9.204 ( 5.538 5.538 -0.543) 7.851 9.229 ( -0.618 -0.618 13.607) 13.635 10.137 ( 32.504 32.504 -3.292) 46.085 11.362 ( -5.518 -5.518 0.376) 7.812 11.682 ( 5.828 5.828 -5.916) 10.146 15.023 ( 1.912 1.912 -0.506) 2.751 15.215 ( 3.178 3.178 0.468) 4.519 17.051 ( 33.487 33.487 6.571) 47.811 20.827 ( 27.135 27.135 -51.391) 64.138 23.928 ( -0.501 -0.501 25.214) 25.223 ======================= Grid point 198 (43/112) ======================= q-point: ( 0.25 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.433 ( 22.635 -1.780 3.192) 22.928 1.797 ( 16.767 14.480 1.670) 22.217 2.508 ( 2.209 1.766 0.375) 2.853 2.801 ( 1.809 4.957 -5.643) 7.726 2.873 ( 5.715 3.246 -13.865) 15.344 3.244 ( 2.441 2.459 0.834) 3.563 3.639 ( 10.896 23.695 9.592) 27.789 3.851 ( 14.844 17.605 5.077) 23.581 3.959 ( -3.969 1.857 2.595) 5.093 4.623 ( 10.403 7.580 -3.102) 13.241 4.705 ( 24.662 8.794 -0.771) 26.194 5.458 ( 2.524 6.720 -3.731) 8.090 6.423 ( 11.838 0.636 -0.394) 11.861 6.704 ( 6.279 -5.432 2.902) 8.795 7.678 ( 12.170 -18.158 -0.062) 21.859 7.732 ( 8.947 -17.873 -0.605) 19.996 8.797 ( -7.088 -8.144 -0.685) 10.818 9.179 ( -3.076 0.130 10.082) 10.542 9.353 ( 7.365 2.277 0.519) 7.727 10.655 ( 15.139 18.948 -11.957) 27.040 11.214 ( -3.502 0.160 7.995) 8.729 11.856 ( 8.971 15.440 -4.929) 18.525 15.020 ( -1.883 10.839 -0.545) 11.015 15.185 ( -5.024 13.100 0.609) 14.044 17.774 ( 32.913 19.157 4.244) 38.319 21.408 ( 27.949 20.463 -31.664) 46.931 23.982 ( 5.772 3.077 18.489) 19.612 ======================= Grid point 199 (44/112) ======================= q-point: ( 0.33 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.891 ( 19.388 0.863 -2.160) 19.527 2.147 ( 17.528 7.194 2.511) 19.113 2.551 ( 1.613 3.200 -0.581) 3.630 2.822 ( 0.487 3.235 -2.615) 4.188 2.950 ( 1.515 3.732 -12.904) 13.518 3.286 ( 2.255 1.191 7.420) 7.846 3.798 ( -2.464 10.250 1.826) 10.699 3.837 ( 0.825 17.183 3.942) 17.649 4.148 ( 12.408 20.250 0.405) 23.752 4.795 ( 6.390 7.535 -4.670) 10.928 5.249 ( 25.589 1.871 3.154) 25.850 5.484 ( 0.231 8.894 -2.930) 9.367 6.679 ( 11.853 -4.303 -0.043) 12.610 6.896 ( 11.306 -10.826 3.097) 15.957 7.940 ( 10.061 -28.547 0.212) 30.269 7.980 ( 15.571 -28.656 -0.693) 32.621 8.645 ( -6.635 -12.271 3.223) 14.317 9.098 ( -4.926 -6.548 5.270) 9.742 9.487 ( 5.033 1.767 -1.048) 5.437 10.709 ( -5.171 -4.648 -12.300) 14.129 11.334 ( 11.320 21.406 9.831) 26.134 12.026 ( 7.207 17.800 -4.350) 19.690 14.961 ( -3.383 17.967 -0.643) 18.294 15.046 ( -7.533 18.345 0.760) 19.846 18.329 ( 20.075 11.659 0.756) 23.227 21.940 ( 22.466 18.498 -16.140) 33.278 24.149 ( 9.571 4.749 11.531) 15.721 ======================= Grid point 200 (45/112) ======================= q-point: ( 0.42 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.199 ( 10.813 8.179 -10.339) 17.050 2.476 ( 8.828 1.448 2.747) 9.358 2.587 ( 5.218 4.050 -0.937) 6.672 2.831 ( 0.784 2.380 0.768) 2.621 2.946 ( -1.568 3.426 -6.125) 7.191 3.341 ( 2.957 1.876 7.976) 8.711 3.631 ( -8.711 -5.202 -0.057) 10.146 3.914 ( 2.572 34.664 2.892) 34.880 4.363 ( 7.767 15.436 -1.888) 17.383 4.890 ( 2.999 9.974 -7.208) 12.666 5.474 ( -0.536 9.882 -1.882) 10.074 5.699 ( 16.029 -2.626 5.593) 17.178 6.881 ( 7.114 -9.900 -0.609) 12.206 7.122 ( 9.401 -16.649 5.449) 19.881 8.057 ( 0.510 -20.770 2.794) 20.963 8.301 ( 14.338 -27.984 -2.125) 31.515 8.571 ( -0.032 -24.679 2.511) 24.806 8.974 ( -6.825 -18.337 0.971) 19.590 9.549 ( 1.081 3.527 -1.266) 3.900 10.608 ( -3.391 -8.795 -6.893) 11.677 11.540 ( 7.352 23.565 6.367) 25.493 12.145 ( 4.111 18.383 -3.838) 19.224 14.890 ( -3.771 21.910 -0.401) 22.236 14.912 ( -4.142 21.660 0.502) 22.058 18.615 ( 8.276 8.788 -1.506) 12.165 22.304 ( 12.206 18.275 -6.453) 22.904 24.334 ( 7.214 5.165 6.134) 10.786 ======================= Grid point 201 (46/112) ======================= q-point: (-0.50 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.329 ( 0.000 10.347 -15.689) 18.793 2.493 ( 0.000 3.420 -0.688) 3.489 2.712 ( 0.000 1.861 0.373) 1.898 2.872 ( 0.000 5.308 8.463) 9.990 2.897 ( -0.000 0.725 -3.855) 3.923 3.391 ( 0.000 4.178 6.531) 7.753 3.508 ( 0.000 -9.475 -0.885) 9.517 3.939 ( 0.000 36.126 2.323) 36.200 4.447 ( 0.000 12.785 -1.831) 12.916 4.922 ( 0.000 11.583 -8.933) 14.628 5.466 ( 0.000 10.529 -1.305) 10.609 5.871 ( 0.000 -4.184 6.262) 7.532 6.957 ( 0.000 -12.917 -1.332) 12.985 7.233 ( 0.000 -19.910 8.144) 21.511 8.035 ( 0.000 -12.837 3.428) 13.287 8.491 ( 0.000 -19.262 -3.070) 19.505 8.584 ( 0.000 -33.355 0.598) 33.360 8.871 ( 0.000 -30.187 0.042) 30.187 9.554 ( 0.000 5.415 -0.817) 5.476 10.575 ( 0.000 -9.636 -5.276) 10.986 11.618 ( 0.000 23.312 5.452) 23.942 12.189 ( 0.000 18.443 -3.621) 18.795 14.839 ( 0.000 21.957 0.357) 21.960 14.876 ( 0.000 24.116 -0.269) 24.118 18.697 ( 0.000 8.114 -2.201) 8.407 22.432 ( 0.000 18.365 -3.250) 18.650 24.414 ( 0.000 5.169 4.146) 6.627 ======================= Grid point 211 (47/112) ======================= q-point: ( 0.25 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.546 ( 12.747 12.747 6.633) 19.208 2.106 ( 14.234 14.234 0.207) 20.132 2.568 ( 3.731 3.731 -0.372) 5.290 2.858 ( 1.279 1.279 -5.051) 5.365 2.979 ( 5.513 5.513 -12.740) 14.936 3.266 ( 0.682 0.682 4.941) 5.034 3.861 ( -4.990 -4.990 0.409) 7.069 4.088 ( 19.071 19.071 8.666) 28.328 4.283 ( 15.974 15.974 2.609) 22.740 4.779 ( 7.728 7.728 -2.182) 11.145 4.981 ( 17.036 17.036 -2.030) 24.179 5.641 ( 9.246 9.246 -3.094) 13.437 6.459 ( 2.832 2.832 -3.469) 5.298 6.642 ( 0.171 0.171 4.938) 4.944 7.432 ( -5.620 -5.620 -0.872) 7.995 7.476 ( -6.250 -6.250 0.568) 8.857 8.611 ( -9.618 -9.618 1.263) 13.661 9.096 ( -7.654 -7.654 8.119) 13.531 9.436 ( 5.328 5.328 -0.562) 7.556 10.715 ( -7.651 -7.651 -12.614) 16.618 11.444 ( 17.188 17.188 9.496) 26.096 12.144 ( 12.083 12.083 -4.357) 17.635 15.202 ( 6.555 6.555 -0.494) 9.284 15.353 ( 2.953 2.953 0.472) 4.202 18.217 ( 21.702 21.702 3.681) 30.911 21.891 ( 24.966 24.966 -22.808) 42.033 24.096 ( 7.930 7.930 14.672) 18.467 ======================= Grid point 212 (48/112) ======================= q-point: ( 0.33 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.906 ( 20.173 3.601 6.015) 21.356 2.367 ( 10.802 10.722 -0.118) 15.221 2.650 ( 3.941 6.223 -3.287) 8.066 2.869 ( -0.164 1.435 -4.242) 4.481 3.057 ( 1.638 5.975 -9.271) 11.151 3.297 ( 2.450 0.391 8.336) 8.697 3.721 ( -8.329 -5.610 0.698) 10.066 4.425 ( 13.494 25.793 4.506) 29.457 4.538 ( 9.176 16.280 -1.284) 18.732 4.939 ( 7.505 6.083 -2.511) 9.982 5.353 ( 17.418 8.999 0.678) 19.617 5.770 ( 3.069 17.531 -1.836) 17.892 6.526 ( 2.549 -11.347 -3.081) 12.031 6.683 ( 2.439 -9.666 4.231) 10.829 7.446 ( 6.773 -16.973 -0.517) 18.282 7.504 ( 9.001 -16.033 0.279) 18.389 8.404 ( -10.295 -11.095 2.908) 15.412 8.886 ( -12.321 -13.052 3.664) 18.319 9.547 ( 4.983 3.806 -0.491) 6.289 10.528 ( -8.783 -10.634 -6.849) 15.399 11.767 ( 13.036 18.616 5.551) 23.394 12.354 ( 8.294 13.644 -3.651) 16.379 15.294 ( 2.405 13.301 -0.573) 13.529 15.338 ( -3.180 9.068 0.596) 9.628 18.604 ( 14.832 13.984 1.987) 20.481 22.386 ( 21.673 23.561 -14.446) 35.122 24.293 ( 10.328 9.019 10.421) 17.222 ======================= Grid point 213 (49/112) ======================= q-point: ( 0.42 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.305 ( 16.618 2.422 0.911) 16.819 2.543 ( 5.547 4.370 1.158) 7.156 2.718 ( 2.147 7.695 -6.514) 10.308 2.869 ( 1.223 1.800 -1.092) 2.435 3.055 ( -1.456 6.859 -3.289) 7.745 3.349 ( 1.774 -0.572 7.117) 7.357 3.538 ( -8.331 -3.895 0.299) 9.202 4.636 ( 6.564 31.413 1.380) 32.122 4.678 ( 4.618 15.858 -1.015) 16.548 5.077 ( 5.393 7.623 -4.195) 10.236 5.648 ( 10.113 -1.341 2.763) 10.569 5.802 ( 0.703 20.437 -1.033) 20.475 6.540 ( -0.646 -23.189 -3.069) 23.400 6.727 ( 2.055 -21.289 5.464) 22.075 7.652 ( 10.937 -14.819 0.909) 18.441 7.800 ( 17.528 -18.770 -1.749) 25.741 8.193 ( -9.634 -13.334 3.094) 16.739 8.595 ( -15.548 -17.846 0.351) 23.672 9.628 ( 2.655 3.954 -0.276) 4.770 10.384 ( -4.755 -11.854 -3.723) 13.304 11.972 ( 6.673 17.773 3.934) 19.388 12.486 ( 4.320 14.158 -3.071) 15.118 15.251 ( -3.669 11.985 0.490) 12.544 15.328 ( 0.595 17.481 -0.443) 17.497 18.823 ( 6.542 10.643 0.741) 12.515 22.745 ( 12.245 23.282 -8.686) 27.703 24.484 ( 7.239 9.214 6.969) 13.633 ======================= Grid point 214 (50/112) ======================= q-point: (-0.50 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.526 ( 0.000 7.256 -6.663) 9.851 2.566 ( 0.000 3.259 -1.366) 3.534 2.731 ( -0.000 -0.024 1.025) 1.025 2.926 ( 0.000 1.915 -1.628) 2.514 3.014 ( 0.000 9.104 3.029) 9.594 3.354 ( 0.000 -5.088 -1.125) 5.211 3.445 ( 0.000 1.330 5.018) 5.191 4.698 ( 0.000 25.457 -0.449) 25.461 4.730 ( 0.000 24.195 0.745) 24.207 5.138 ( 0.000 8.884 -5.247) 10.318 5.753 ( 0.000 -7.605 3.195) 8.249 5.809 ( 0.000 21.456 -0.824) 21.471 6.529 ( 0.000 -28.029 -3.289) 28.221 6.755 ( 0.000 -24.985 6.950) 25.933 7.801 ( 0.000 -8.993 1.783) 9.168 8.042 ( 0.000 -18.187 0.580) 18.196 8.114 ( 0.000 -16.623 -2.749) 16.849 8.324 ( 0.000 -21.885 1.005) 21.908 9.655 ( 0.000 4.461 -0.053) 4.461 10.335 ( 0.000 -12.609 -2.792) 12.914 12.041 ( 0.000 17.335 3.465) 17.678 12.531 ( 0.000 14.234 -2.845) 14.516 15.209 ( 0.000 12.778 0.548) 12.790 15.333 ( 0.000 18.899 -0.498) 18.906 18.888 ( 0.000 9.810 0.340) 9.816 22.874 ( 0.000 23.320 -6.679) 24.258 24.563 ( 0.000 9.165 5.654) 10.769 ======================= Grid point 225 (51/112) ======================= q-point: ( 0.33 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.072 ( 12.008 12.008 8.033) 18.786 2.538 ( 5.830 5.830 0.588) 8.266 2.789 ( 6.125 6.125 -5.670) 10.353 2.886 ( 0.387 0.387 -3.115) 3.162 3.163 ( 3.526 3.526 -7.696) 9.170 3.321 ( 2.123 2.123 9.423) 9.890 3.588 ( -6.838 -6.838 0.318) 9.676 4.819 ( 10.717 10.717 -2.261) 15.324 4.857 ( 16.687 16.687 2.536) 23.734 5.053 ( 5.690 5.690 -0.678) 8.076 5.595 ( 11.723 11.723 0.448) 16.584 6.100 ( 11.518 11.518 -1.204) 16.333 6.251 ( -13.580 -13.580 -2.085) 19.318 6.442 ( -13.035 -13.035 1.818) 18.524 7.303 ( 3.005 3.005 -1.421) 4.481 7.369 ( 3.069 3.069 1.450) 4.577 8.183 ( -10.354 -10.354 2.243) 14.814 8.584 ( -15.807 -15.807 1.507) 22.405 9.632 ( 4.143 4.143 -0.041) 5.859 10.312 ( -9.675 -9.675 -3.501) 14.123 12.086 ( 12.164 12.164 3.633) 17.582 12.588 ( 8.980 8.980 -2.918) 13.030 15.421 ( 0.346 0.346 0.377) 0.618 15.510 ( 7.267 7.267 -0.366) 10.283 18.866 ( 10.518 10.518 2.066) 15.017 22.863 ( 21.174 21.174 -11.938) 32.237 24.504 ( 10.637 10.637 8.927) 17.492 ======================= Grid point 226 (52/112) ======================= q-point: ( 0.42 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.362 ( 14.742 4.080 6.440) 16.596 2.620 ( 2.321 2.831 0.174) 3.665 2.820 ( -3.543 1.076 -2.210) 4.312 2.930 ( 3.422 3.808 -1.863) 5.448 3.204 ( 1.087 6.033 -5.977) 8.561 3.344 ( -1.694 0.483 3.025) 3.501 3.480 ( -1.903 -0.652 3.216) 3.793 4.961 ( 3.433 13.785 -0.637) 14.220 5.164 ( 13.491 14.170 0.717) 19.578 5.196 ( 7.314 3.955 -0.865) 8.359 5.693 ( -4.538 7.632 0.720) 8.909 6.000 ( -9.089 -24.525 -2.028) 26.234 6.236 ( 2.294 15.484 -1.036) 15.687 6.265 ( -1.823 -20.138 2.109) 20.330 7.491 ( 12.092 -2.076 -1.127) 12.321 7.559 ( 13.309 -3.876 0.415) 13.868 7.973 ( -9.902 -8.566 1.223) 13.150 8.246 ( -16.416 -15.599 0.172) 22.646 9.708 ( 2.926 3.678 0.281) 4.708 10.147 ( -5.838 -10.480 -1.533) 12.094 12.272 ( 5.958 11.360 2.673) 13.103 12.727 ( 4.472 9.215 -2.365) 10.512 15.392 ( -2.149 2.395 0.362) 3.238 15.611 ( 2.836 9.894 -0.338) 10.298 19.026 ( 4.985 8.394 1.800) 9.927 23.217 ( 12.249 21.071 -9.778) 26.261 24.697 ( 7.166 10.607 7.542) 14.857 ======================= Grid point 227 (53/112) ======================= q-point: (-0.50 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.615 ( 0.000 1.954 3.018) 3.595 2.615 ( -0.000 1.409 -0.801) 1.621 2.719 ( -0.000 -0.877 3.810) 3.910 2.969 ( 0.000 2.156 -0.687) 2.262 3.220 ( 0.000 8.640 -6.273) 10.677 3.299 ( 0.000 -0.615 -2.802) 2.869 3.478 ( 0.000 3.152 6.447) 7.177 4.993 ( 0.000 14.094 0.578) 14.106 5.277 ( 0.000 4.293 -1.485) 4.543 5.391 ( 0.000 27.387 0.067) 27.387 5.534 ( -0.000 -13.958 0.969) 13.992 5.901 ( 0.000 -29.657 -2.261) 29.743 6.256 ( 0.000 19.032 -1.165) 19.068 6.274 ( 0.000 -18.971 2.943) 19.198 7.682 ( 0.000 -2.530 0.244) 2.542 7.796 ( -0.000 -7.160 -0.982) 7.227 7.826 ( 0.000 -10.444 -1.869) 10.610 7.968 ( -0.000 -12.755 1.868) 12.891 9.741 ( 0.000 3.781 0.476) 3.811 10.084 ( 0.000 -11.036 -0.941) 11.076 12.334 ( 0.000 11.040 2.365) 11.291 12.774 ( 0.000 9.244 -2.159) 9.493 15.365 ( 0.000 3.013 0.351) 3.033 15.639 ( 0.000 10.683 -0.324) 10.688 19.076 ( 0.000 7.834 1.680) 8.012 23.347 ( 0.000 21.095 -8.945) 22.913 24.775 ( 0.000 10.546 6.976) 12.645 ======================= Grid point 239 (54/112) ======================= q-point: ( 0.42 0.42 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.482 ( 7.173 7.173 7.306) 12.501 2.659 ( 0.967 0.967 0.144) 1.375 2.783 ( -4.204 -4.204 3.367) 6.833 2.991 ( 1.936 1.936 -1.088) 2.947 3.276 ( 1.902 1.902 -5.074) 5.743 3.337 ( -1.326 -1.326 -4.374) 4.759 3.540 ( 4.622 4.622 5.258) 8.389 5.213 ( 8.139 8.139 0.169) 11.511 5.244 ( 2.193 2.193 0.705) 3.181 5.257 ( -1.561 -1.561 0.617) 2.293 5.567 ( -14.567 -14.567 -0.913) 20.621 5.904 ( 3.357 3.357 -0.231) 4.753 5.925 ( -4.406 -4.406 -0.477) 6.249 6.475 ( 5.443 5.443 -1.425) 7.829 7.529 ( 5.593 5.593 -2.147) 8.197 7.606 ( 5.911 5.911 1.255) 8.454 7.820 ( -6.612 -6.612 -0.991) 9.403 7.960 ( -11.768 -11.768 0.661) 16.656 9.775 ( 2.634 2.634 0.603) 3.773 9.970 ( -6.287 -6.287 -0.078) 8.892 12.446 ( 5.475 5.475 1.956) 7.986 12.869 ( 4.504 4.504 -1.854) 6.634 15.393 ( -1.227 -1.227 0.190) 1.745 15.750 ( 3.942 3.942 -0.173) 5.578 19.157 ( 4.167 4.167 2.101) 6.256 23.571 ( 12.270 12.270 -10.022) 20.038 24.888 ( 7.085 7.085 7.743) 12.663 ======================= Grid point 240 (55/112) ======================= q-point: (-0.50 0.42 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.631 ( 0.000 0.332 3.294) 3.311 2.633 ( -0.000 0.238 6.135) 6.140 2.701 ( -0.000 -0.769 3.380) 3.467 3.011 ( 0.000 1.672 -0.957) 1.926 3.306 ( 0.000 0.799 -3.986) 4.066 3.310 ( -0.000 1.094 -5.622) 5.727 3.595 ( 0.000 6.369 4.174) 7.615 5.219 ( 0.000 -13.645 0.522) 13.655 5.263 ( -0.000 -9.111 0.052) 9.111 5.273 ( 0.000 11.708 1.565) 11.812 5.452 ( 0.000 -8.421 0.065) 8.421 5.815 ( 0.000 13.362 -1.457) 13.441 6.015 ( 0.000 -6.803 -0.877) 6.860 6.517 ( -0.000 5.807 -1.577) 6.017 7.659 ( 0.000 -0.754 -2.219) 2.343 7.694 ( -0.000 -3.344 -2.494) 4.172 7.723 ( 0.000 0.356 0.782) 0.860 7.788 ( -0.000 -4.973 1.955) 5.344 9.807 ( 0.000 2.417 0.778) 2.539 9.900 ( 0.000 -6.334 0.380) 6.345 12.502 ( 0.000 5.299 1.714) 5.569 12.915 ( 0.000 4.496 -1.666) 4.794 15.375 ( 0.000 -0.948 0.119) 0.956 15.789 ( 0.000 4.249 -0.108) 4.250 19.199 ( 0.000 3.946 2.151) 4.494 23.701 ( 0.000 12.284 -10.018) 15.851 24.965 ( 0.000 7.055 7.767) 10.493 ======================= Grid point 259 (56/112) ======================= q-point: (-0.50 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.634 ( 0.000 0.000 6.680) 6.680 2.634 ( 0.000 0.000 6.680) 6.680 2.692 ( 0.000 0.000 1.301) 1.301 3.029 ( 0.000 0.000 -1.108) 1.108 3.316 ( 0.000 0.000 -4.259) 4.259 3.316 ( 0.000 0.000 -4.259) 4.259 3.669 ( 0.000 0.000 2.879) 2.879 5.062 ( 0.000 0.000 0.008) 0.008 5.117 ( 0.000 0.000 -0.008) 0.008 5.409 ( 0.000 0.000 1.847) 1.847 5.409 ( 0.000 0.000 1.847) 1.847 5.951 ( 0.000 0.000 -2.170) 2.170 5.951 ( 0.000 0.000 -2.170) 2.170 6.557 ( -0.000 -0.000 -1.762) 1.762 7.657 ( 0.000 0.000 -2.353) 2.353 7.657 ( 0.000 0.000 -2.353) 2.353 7.741 ( 0.000 0.000 1.154) 1.154 7.741 ( 0.000 0.000 1.154) 1.154 9.833 ( 0.000 0.000 0.875) 0.875 9.833 ( 0.000 0.000 0.875) 0.875 12.556 ( 0.000 0.000 1.490) 1.490 12.961 ( 0.000 0.000 -1.485) 1.485 15.361 ( 0.000 0.000 0.021) 0.021 15.830 ( 0.000 0.000 -0.020) 0.020 19.240 ( 0.000 0.000 2.252) 2.252 23.831 ( 0.000 0.000 -10.308) 10.308 25.042 ( 0.000 0.000 8.012) 8.012 ======================= Grid point 338 (57/112) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.830 ( 0.000 0.000 19.047) 19.047 0.830 ( 0.000 -0.000 19.047) 19.047 1.394 ( -0.000 0.000 29.107) 29.107 1.898 ( 0.000 0.000 -15.668) 15.668 1.898 ( 0.000 0.000 -15.668) 15.668 3.043 ( 0.000 0.000 5.748) 5.748 3.043 ( 0.000 0.000 5.748) 5.748 3.340 ( -0.000 -0.000 -0.954) 0.954 3.651 ( -0.000 0.000 -19.581) 19.581 4.021 ( -0.000 -0.000 -0.872) 0.872 4.021 ( 0.000 0.000 -0.872) 0.872 5.481 ( 0.000 0.000 6.090) 6.090 5.863 ( -0.000 -0.000 0.719) 0.719 6.656 ( 0.000 0.000 -0.631) 0.631 7.284 ( 0.000 0.000 0.766) 0.766 7.284 ( 0.000 0.000 0.766) 0.766 7.356 ( 0.000 0.000 -0.762) 0.762 7.356 ( 0.000 0.000 -0.762) 0.762 8.940 ( 0.000 0.000 -0.001) 0.001 8.940 ( -0.000 0.000 -0.001) 0.001 11.788 ( 0.000 0.000 2.621) 2.621 12.183 ( 0.000 0.000 -2.497) 2.497 15.024 ( 0.000 0.000 -0.622) 0.622 15.024 ( 0.000 0.000 -0.622) 0.622 15.113 ( 0.000 0.000 0.614) 0.614 15.113 ( 0.000 0.000 0.614) 0.614 24.945 ( -0.000 0.000 0.011) 0.011 ======================= Grid point 339 (58/112) ======================= q-point: ( 0.08 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.930 ( 5.099 0.000 21.047) 21.656 1.081 ( 20.496 0.000 13.969) 24.804 1.510 ( 16.336 0.000 1.468) 16.402 1.999 ( 8.864 0.000 -14.397) 16.907 2.200 ( 21.381 0.000 0.966) 21.403 3.045 ( 0.119 0.000 5.536) 5.538 3.056 ( -3.201 0.000 4.991) 5.929 3.371 ( 9.576 0.000 1.871) 9.757 3.446 ( -6.453 0.000 -13.652) 15.100 4.022 ( 0.005 0.000 -0.777) 0.777 4.081 ( 5.267 0.000 -1.212) 5.405 5.393 ( -3.819 0.000 4.349) 5.788 5.943 ( 7.801 0.000 1.176) 7.889 6.660 ( 0.834 0.000 -0.302) 0.888 7.449 ( 15.624 0.000 0.672) 15.638 7.522 ( 15.730 0.000 -0.669) 15.744 7.940 ( 47.259 0.000 3.230) 47.369 8.276 ( 53.188 0.000 -17.088) 55.866 8.957 ( 1.549 0.000 -0.000) 1.549 8.979 ( 4.027 0.000 -2.697) 4.846 11.508 ( -18.784 0.000 13.728) 23.266 11.929 ( -14.684 0.000 -8.911) 17.176 14.980 ( -4.250 0.000 -0.603) 4.293 15.066 ( -4.565 0.000 0.595) 4.603 15.488 ( 39.431 0.000 2.515) 39.511 16.705 ( 113.329 0.000 -49.541) 123.685 24.761 ( -14.614 0.000 8.023) 16.671 ======================= Grid point 340 (59/112) ======================= q-point: ( 0.17 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 266 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.082 ( 10.191 0.000 12.239) 15.927 1.546 ( 22.630 0.000 8.666) 24.232 1.910 ( 18.780 0.000 -15.141) 24.123 2.216 ( 10.991 0.000 -11.763) 16.099 2.641 ( 20.299 0.000 12.593) 23.888 2.935 ( -5.876 0.000 1.677) 6.111 3.046 ( 0.018 0.000 4.902) 4.902 3.433 ( 3.256 0.000 -6.783) 7.524 3.822 ( 30.499 0.000 0.719) 30.508 4.015 ( -0.836 0.000 -0.553) 1.003 4.229 ( 8.664 0.000 -2.502) 9.018 5.344 ( -1.383 0.000 0.627) 1.518 6.177 ( 14.284 0.000 2.367) 14.479 6.712 ( 4.800 0.000 0.268) 4.808 7.904 ( 27.329 0.000 0.451) 27.333 7.980 ( 27.518 0.000 -0.450) 27.522 8.886 ( 27.331 0.000 0.657) 27.339 8.914 ( 21.755 0.000 0.389) 21.759 9.002 ( 2.708 0.000 0.000) 2.708 9.161 ( 14.422 0.000 -2.715) 14.676 11.248 ( -5.824 0.000 7.365) 9.390 11.619 ( -15.042 0.000 -10.340) 18.253 14.852 ( -7.922 0.000 -0.547) 7.941 14.929 ( -8.514 0.000 0.540) 8.531 16.483 ( 51.328 0.000 6.577) 51.748 18.787 ( 83.777 0.000 -55.138) 100.294 24.471 ( -11.475 0.000 14.600) 18.570 ======================= Grid point 341 (60/112) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.318 ( 11.762 0.000 1.780) 11.896 1.981 ( 18.987 0.000 5.781) 19.848 2.256 ( 14.721 0.000 -14.621) 20.748 2.424 ( 8.827 0.000 -9.054) 12.645 2.800 ( -4.872 0.000 -2.592) 5.519 3.044 ( -0.325 0.000 3.872) 3.885 3.060 ( 17.592 0.000 14.430) 22.753 3.516 ( 4.423 0.000 -1.543) 4.685 3.984 ( -2.160 0.000 -0.312) 2.182 4.361 ( 9.074 0.000 -2.543) 9.423 4.588 ( 35.557 0.000 0.205) 35.557 5.323 ( -0.829 0.000 -2.062) 2.223 6.507 ( 16.858 0.000 3.604) 17.239 6.880 ( 11.628 0.000 0.442) 11.637 8.531 ( 31.976 0.000 0.229) 31.976 8.612 ( 32.228 0.000 -0.231) 32.229 8.992 ( 0.870 0.000 -1.065) 1.375 9.064 ( 3.179 0.000 0.003) 3.179 9.245 ( 1.869 0.000 5.753) 6.049 9.640 ( 24.464 0.000 1.621) 24.518 11.222 ( 0.970 0.000 -0.365) 1.036 11.345 ( -9.576 0.000 -7.220) 11.993 14.661 ( -10.319 0.000 -0.463) 10.330 14.722 ( -11.109 0.000 0.457) 11.119 17.436 ( 38.369 0.000 2.729) 38.466 20.236 ( 58.450 0.000 -32.241) 66.752 24.314 ( -3.764 0.000 13.910) 14.410 ======================= Grid point 342 (61/112) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 266 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.549 ( 10.352 0.000 -5.710) 11.822 2.323 ( 13.996 0.000 4.026) 14.563 2.494 ( 6.437 0.000 -4.055) 7.608 2.576 ( 5.832 0.000 -6.430) 8.681 2.710 ( -2.230 0.000 -8.411) 8.701 3.033 ( -0.663 0.000 2.552) 2.637 3.386 ( 12.418 0.000 11.411) 16.865 3.638 ( 8.853 0.000 0.829) 8.892 3.929 ( -3.012 0.000 -0.125) 3.015 4.459 ( 1.377 0.000 -5.460) 5.631 5.305 ( -0.824 0.000 -3.313) 3.414 5.332 ( 33.062 0.000 3.069) 33.204 6.844 ( 15.079 0.000 3.718) 15.531 7.186 ( 17.450 0.000 1.279) 17.496 8.945 ( -6.152 0.000 7.086) 9.384 9.124 ( 3.396 0.000 0.044) 3.396 9.171 ( 27.976 0.000 -0.023) 27.976 9.200 ( -4.183 0.000 0.839) 4.266 9.258 ( 28.573 0.000 -0.022) 28.573 10.018 ( 12.369 0.000 -4.255) 13.081 11.143 ( -4.400 0.000 2.582) 5.102 11.346 ( 4.809 0.000 -6.953) 8.454 14.441 ( -10.429 0.000 -0.358) 10.436 14.486 ( -11.257 0.000 0.353) 11.263 18.040 ( 20.440 0.000 -2.501) 20.592 21.248 ( 39.539 0.000 -13.520) 41.787 24.299 ( 1.586 0.000 9.651) 9.780 ======================= Grid point 343 (62/112) ======================= q-point: ( 0.42 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.735 ( 7.207 0.000 -10.395) 12.649 2.486 ( -4.002 0.000 1.217) 4.183 2.553 ( 8.017 0.000 2.248) 8.326 2.665 ( 2.695 0.000 -3.470) 4.394 2.747 ( 3.246 0.000 -8.661) 9.250 3.019 ( -0.577 0.000 1.206) 1.337 3.542 ( 3.885 0.000 13.017) 13.584 3.869 ( -2.402 0.000 -0.025) 2.402 3.902 ( 14.646 0.000 -2.592) 14.873 4.419 ( -5.128 0.000 -7.319) 8.937 5.285 ( -0.781 0.000 -3.501) 3.587 5.890 ( 19.398 0.000 4.715) 19.963 7.101 ( 8.994 0.000 2.359) 9.298 7.569 ( 18.249 0.000 4.870) 18.888 8.728 ( -13.451 0.000 11.603) 17.764 9.131 ( -2.171 0.000 -7.058) 7.384 9.172 ( 1.614 0.000 -0.000) 1.614 9.653 ( 17.011 0.000 -0.055) 17.011 9.748 ( 17.319 0.000 0.054) 17.319 10.180 ( 4.141 0.000 -7.210) 8.315 11.104 ( -0.054 0.000 8.416) 8.416 11.438 ( 3.468 0.000 -8.108) 8.818 14.254 ( -6.976 0.000 -0.244) 6.980 14.283 ( -7.541 0.000 0.240) 7.545 18.322 ( 7.887 0.000 -5.271) 9.487 21.866 ( 20.018 0.000 -2.408) 20.163 24.349 ( 2.520 0.000 4.729) 5.359 ======================= Grid point 344 (63/112) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.818 ( 0.000 0.000 -12.407) 12.407 2.432 ( 0.000 0.000 1.172) 1.172 2.643 ( 0.000 0.000 -0.001) 0.001 2.688 ( 0.000 0.000 -0.585) 0.585 2.783 ( 0.000 0.000 -6.467) 6.467 3.013 ( 0.000 0.000 0.535) 0.535 3.581 ( 0.000 0.000 14.209) 14.209 3.842 ( 0.000 0.000 0.000) 0.000 4.124 ( 0.000 0.000 -2.358) 2.358 4.302 ( 0.000 0.000 -10.146) 10.146 5.277 ( 0.000 0.000 -3.311) 3.311 6.096 ( 0.000 0.000 5.240) 5.240 7.196 ( 0.000 0.000 1.455) 1.455 7.813 ( 0.000 0.000 9.230) 9.230 8.532 ( 0.000 0.000 7.652) 7.652 9.109 ( 0.000 0.000 -7.361) 7.361 9.189 ( 0.000 0.000 -0.000) 0.000 9.835 ( 0.000 0.000 -0.089) 0.089 9.933 ( 0.000 0.000 0.089) 0.089 10.219 ( 0.000 0.000 -7.663) 7.663 11.109 ( 0.000 0.000 10.174) 10.174 11.475 ( 0.000 0.000 -8.387) 8.387 14.177 ( 0.000 0.000 -0.177) 0.177 14.201 ( 0.000 0.000 0.173) 0.173 18.399 ( 0.000 0.000 -6.032) 6.032 22.074 ( 0.000 0.000 1.398) 1.398 24.378 ( 0.000 0.000 2.509) 2.509 ======================= Grid point 352 (64/112) ======================= q-point: ( 0.08 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.874 ( 2.714 2.714 10.447) 11.130 1.094 ( 6.635 6.635 18.235) 20.507 1.892 ( 22.171 22.171 -6.730) 32.069 2.051 ( 6.924 6.924 -13.938) 17.033 2.377 ( 15.220 15.220 8.140) 23.012 2.940 ( -5.792 -5.792 3.166) 8.782 3.182 ( 6.839 6.839 6.906) 11.884 3.410 ( 2.831 2.831 1.200) 4.180 3.490 ( 9.199 9.199 -11.074) 17.084 4.030 ( -0.055 -0.055 -0.850) 0.854 4.122 ( 4.738 4.738 -1.239) 6.814 5.365 ( -1.948 -1.948 2.700) 3.858 5.993 ( 5.373 5.373 1.139) 7.684 6.657 ( 0.418 0.418 0.231) 0.635 7.398 ( 4.390 4.390 0.913) 6.275 7.466 ( 4.362 4.362 -1.395) 6.325 8.543 ( 42.664 42.664 4.090) 60.475 8.761 ( 22.769 22.769 -4.695) 32.541 9.008 ( 3.207 3.207 -0.208) 4.540 9.014 ( 8.801 8.801 -8.076) 14.837 11.402 ( -7.021 -7.021 10.991) 14.812 11.804 ( -10.385 -10.385 -10.093) 17.820 15.002 ( -0.739 -0.739 -0.595) 1.203 15.133 ( 1.172 1.172 0.571) 1.754 15.798 ( 31.627 31.627 6.842) 45.247 17.584 ( 71.586 71.586 -61.654) 118.534 24.630 ( -10.645 -10.645 11.834) 19.149 ======================= Grid point 353 (65/112) ======================= q-point: ( 0.17 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.130 ( 16.988 -2.723 8.069) 19.003 1.327 ( 16.376 0.677 6.398) 17.595 2.207 ( 11.404 12.961 -12.119) 21.093 2.271 ( 10.796 5.995 -11.218) 16.683 2.752 ( 12.502 6.677 8.190) 16.369 2.856 ( 3.876 1.335 3.489) 5.384 3.266 ( 1.838 15.648 5.889) 16.820 3.517 ( 6.395 7.623 0.240) 9.954 3.887 ( 27.979 6.956 -2.605) 28.948 4.017 ( -1.244 0.437 -0.671) 1.479 4.269 ( 8.960 3.888 -2.268) 10.027 5.334 ( -0.971 -0.710 -0.399) 1.267 6.177 ( 12.232 0.480 1.572) 12.342 6.698 ( 3.939 -1.035 0.920) 4.176 7.671 ( 20.127 -13.320 0.619) 24.144 7.727 ( 19.133 -13.356 -1.302) 23.370 8.913 ( 1.136 -1.501 -0.526) 1.954 9.088 ( 4.711 4.950 -0.426) 6.847 9.313 ( 13.187 16.305 1.581) 21.029 9.404 ( 34.585 31.097 3.369) 46.631 11.316 ( -0.949 5.706 2.792) 6.424 11.560 ( -11.785 -4.704 -8.939) 15.522 14.927 ( -5.889 5.558 -0.569) 8.117 15.067 ( -6.612 10.367 0.670) 12.315 16.666 ( 46.619 18.101 8.626) 50.748 19.108 ( 69.345 29.498 -52.833) 92.034 24.413 ( -8.747 -4.884 14.976) 18.018 ======================= Grid point 354 (66/112) ======================= q-point: ( 0.25 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.429 ( 12.069 8.921 3.035) 15.312 1.765 ( 23.657 -10.100 0.701) 25.732 2.423 ( 8.962 8.057 -7.353) 14.117 2.463 ( 8.225 3.394 -7.902) 11.900 2.732 ( -3.165 -2.933 -4.104) 5.955 3.173 ( 14.109 7.649 7.808) 17.847 3.295 ( 1.994 20.449 5.021) 21.151 3.640 ( 5.644 12.721 2.821) 14.200 3.972 ( -3.163 -0.666 -0.402) 3.258 4.423 ( 9.917 5.500 -2.289) 11.569 4.601 ( 33.882 1.544 -0.383) 33.920 5.323 ( -0.253 0.464 -2.697) 2.748 6.477 ( 15.926 -2.665 2.420) 16.328 6.842 ( 10.313 -3.382 1.232) 10.923 8.153 ( 24.611 -25.450 0.036) 35.404 8.186 ( 23.322 -27.228 -0.859) 35.861 8.920 ( 0.091 -5.472 -0.585) 5.504 9.188 ( 4.371 6.020 0.611) 7.464 9.436 ( 1.405 8.501 11.011) 13.981 10.003 ( 22.044 25.235 -4.742) 33.841 11.280 ( -5.147 2.127 0.513) 5.593 11.430 ( 2.184 11.241 -6.789) 13.313 14.776 ( -8.339 10.050 -0.532) 13.070 14.889 ( -10.018 14.264 0.663) 17.443 17.547 ( 36.029 10.731 3.837) 37.789 20.385 ( 54.111 14.473 -30.933) 63.987 24.298 ( -2.225 -1.174 13.585) 13.815 ======================= Grid point 355 (67/112) ======================= q-point: ( 0.33 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.648 ( 9.192 9.177 -4.438) 13.727 2.228 ( 19.895 -5.735 1.453) 20.756 2.535 ( 0.816 0.890 1.579) 1.988 2.619 ( 6.555 4.171 -8.498) 11.515 2.701 ( 1.343 1.208 -7.842) 8.047 3.276 ( 0.217 17.648 3.030) 17.907 3.449 ( 8.308 7.280 8.614) 14.008 3.766 ( 5.153 11.823 1.548) 12.990 3.909 ( -0.646 -0.583 -0.326) 0.929 4.539 ( 2.472 7.029 -4.744) 8.833 5.313 ( 12.762 0.347 -0.430) 12.774 5.322 ( 19.090 0.275 -0.088) 19.092 6.801 ( 14.590 -4.128 2.611) 15.386 7.122 ( 16.282 -5.937 1.887) 17.433 8.574 ( 10.220 -29.339 1.721) 31.116 8.610 ( 16.883 -31.818 -0.960) 36.033 8.968 ( 7.197 -14.147 1.457) 15.939 9.245 ( 1.481 4.473 5.729) 7.418 9.448 ( 1.214 3.515 1.423) 3.982 10.326 ( 9.843 16.229 -9.734) 21.331 11.219 ( 0.559 8.797 7.567) 11.617 11.535 ( 6.023 16.245 -7.749) 18.979 14.598 ( -8.452 14.068 -0.453) 16.418 14.673 ( -10.340 16.472 0.553) 19.456 18.119 ( 19.588 7.614 -1.430) 21.064 21.343 ( 38.016 9.300 -13.685) 41.461 24.307 ( 2.466 1.045 9.479) 9.850 ======================= Grid point 356 (68/112) ======================= q-point: ( 0.42 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.807 ( 5.849 7.303 -9.703) 13.479 2.473 ( -1.420 -0.162 0.896) 1.687 2.575 ( 9.165 1.073 1.592) 9.364 2.728 ( 4.233 4.658 -5.402) 8.294 2.758 ( 2.664 1.975 -4.983) 5.986 3.273 ( -0.262 20.809 1.641) 20.875 3.567 ( 3.503 3.774 11.497) 12.597 3.745 ( -3.732 -6.201 -0.650) 7.267 4.052 ( 10.305 9.963 -2.017) 14.475 4.533 ( -2.721 9.747 -6.521) 12.039 5.306 ( -0.515 2.614 -3.052) 4.051 5.863 ( 19.002 -2.568 4.420) 19.678 7.049 ( 8.745 -5.132 1.570) 10.260 7.482 ( 17.186 -8.314 5.018) 19.740 8.552 ( -8.664 -15.945 8.481) 20.031 8.796 ( 2.261 -22.627 -4.049) 23.098 9.199 ( 11.148 -27.710 -0.258) 29.870 9.325 ( 5.987 -6.781 2.981) 9.524 9.481 ( 1.174 -8.431 -3.195) 9.092 10.456 ( 3.728 9.157 -8.729) 13.188 11.276 ( 3.522 15.973 10.414) 19.391 11.645 ( 4.097 17.610 -7.815) 19.697 14.447 ( -5.611 17.327 -0.315) 18.216 14.488 ( -6.845 18.040 0.382) 19.299 18.392 ( 7.659 6.598 -4.158) 10.931 21.941 ( 19.522 7.417 -3.398) 21.159 24.370 ( 2.909 2.237 4.921) 6.139 ======================= Grid point 357 (69/112) ======================= q-point: (-0.50 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.872 ( 0.000 6.130 -11.951) 13.432 2.442 ( 0.000 1.050 0.455) 1.145 2.673 ( 0.000 2.418 0.505) 2.470 2.783 ( 0.000 0.311 -6.289) 6.297 2.788 ( 0.000 8.259 0.135) 8.260 3.270 ( 0.000 21.714 0.997) 21.736 3.603 ( 0.000 3.344 12.712) 13.144 3.699 ( 0.000 -10.304 -1.022) 10.355 4.192 ( 0.000 6.739 -2.587) 7.219 4.478 ( 0.000 13.345 -8.138) 15.631 5.300 ( 0.000 2.881 -2.712) 3.956 6.065 ( 0.000 -2.998 4.886) 5.733 7.142 ( 0.000 -5.540 0.821) 5.601 7.710 ( 0.000 -10.044 8.895) 13.416 8.404 ( 0.000 -11.351 7.044) 13.359 8.806 ( 0.000 -18.334 -5.260) 19.074 9.340 ( 0.000 -36.671 -0.057) 36.671 9.385 ( 0.000 8.818 -1.716) 8.984 9.492 ( 0.000 -27.797 -0.483) 27.801 10.495 ( 0.000 6.868 -7.319) 10.037 11.319 ( 0.000 18.006 10.374) 20.780 11.689 ( 0.000 18.047 -7.653) 19.602 14.386 ( 0.000 18.604 -0.173) 18.605 14.414 ( 0.000 18.752 0.228) 18.754 18.467 ( 0.000 6.388 -4.908) 8.056 22.144 ( 0.000 6.954 0.126) 6.955 24.404 ( 0.000 2.599 2.885) 3.883 ======================= Grid point 366 (70/112) ======================= q-point: ( 0.17 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.152 ( 10.967 10.967 5.115) 16.332 1.546 ( 13.566 13.566 5.944) 20.085 2.389 ( 8.511 8.511 -13.407) 18.018 2.423 ( 6.211 6.211 -3.881) 9.603 2.736 ( -2.134 -2.134 -3.442) 4.578 3.088 ( 12.163 12.163 2.904) 17.445 3.611 ( 13.582 13.582 9.004) 21.213 3.714 ( 11.826 11.826 7.954) 18.519 4.021 ( 1.983 1.983 0.657) 2.880 4.160 ( 17.696 17.696 -5.781) 25.684 4.389 ( 7.780 7.780 -2.454) 11.273 5.335 ( 1.278 1.278 -2.687) 3.238 6.229 ( 5.468 5.468 0.096) 7.733 6.691 ( 0.939 0.939 2.168) 2.542 7.538 ( 1.066 1.066 1.088) 1.859 7.597 ( 0.638 0.638 -1.768) 1.985 8.862 ( -3.180 -3.180 -1.494) 4.738 9.193 ( 5.416 5.416 -0.550) 7.679 9.503 ( 3.277 3.277 14.887) 15.592 10.044 ( 25.649 25.649 -6.694) 36.885 11.375 ( -2.193 -2.193 1.176) 3.317 11.550 ( 6.766 6.766 -7.271) 12.017 15.013 ( 1.960 1.960 -0.462) 2.810 15.224 ( 3.131 3.131 0.424) 4.448 17.211 ( 32.252 32.252 9.439) 46.578 19.899 ( 43.984 43.984 -41.987) 75.047 24.315 ( -3.591 -3.591 14.640) 15.496 ======================= Grid point 367 (71/112) ======================= q-point: ( 0.25 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.526 ( 21.622 2.542 6.516) 22.725 1.821 ( 13.398 13.433 0.172) 18.973 2.523 ( 3.285 2.826 1.369) 4.544 2.573 ( 8.620 6.624 -12.442) 16.522 2.713 ( 0.155 0.812 -6.929) 6.979 3.290 ( 7.729 4.019 3.268) 9.304 3.798 ( 6.827 25.741 6.803) 27.487 3.895 ( 2.870 2.821 0.423) 4.047 4.055 ( 1.765 14.225 5.753) 15.446 4.564 ( 9.509 7.616 -2.708) 12.480 4.677 ( 29.239 6.820 -1.936) 30.086 5.382 ( 2.613 6.366 -3.749) 7.836 6.417 ( 12.090 -2.420 -0.260) 12.332 6.762 ( 6.472 -3.555 2.855) 7.917 7.676 ( 10.833 -18.602 -0.184) 21.527 7.719 ( 10.212 -17.068 -0.557) 19.897 8.786 ( -4.046 -7.162 -0.415) 8.236 9.304 ( 4.427 5.484 0.927) 7.109 9.476 ( -4.607 -4.127 13.701) 15.032 10.401 ( 8.886 10.451 -14.339) 19.844 11.375 ( 4.111 9.075 8.993) 13.421 11.732 ( 9.356 15.614 -8.013) 19.889 15.009 ( -1.947 10.941 -0.482) 11.123 15.197 ( -4.850 12.829 0.549) 13.726 17.870 ( 28.769 19.590 5.236) 35.197 20.826 ( 43.653 27.422 -26.404) 57.920 24.289 ( 1.252 0.848 12.511) 12.602 ======================= Grid point 368 (72/112) ======================= q-point: ( 0.33 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 436 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.883 ( 11.026 11.342 1.654) 15.904 2.171 ( 20.697 2.197 -0.551) 20.820 2.546 ( -0.800 1.149 -0.034) 1.400 2.722 ( 5.177 4.807 -9.501) 11.840 2.753 ( 3.721 3.628 -4.459) 6.847 3.421 ( 5.127 1.591 6.360) 8.323 3.821 ( -7.511 -1.565 0.809) 7.715 3.917 ( 3.810 28.885 3.726) 29.372 4.155 ( 7.549 18.885 0.292) 20.340 4.712 ( 4.860 8.828 -3.683) 10.730 5.300 ( 28.266 0.116 2.029) 28.339 5.423 ( 1.472 9.754 -3.048) 10.325 6.679 ( 11.880 -7.597 -0.004) 14.101 6.960 ( 12.142 -9.177 3.144) 15.541 7.937 ( 12.963 -29.641 -0.469) 32.355 7.971 ( 13.186 -27.857 -0.175) 30.821 8.698 ( -4.286 -12.300 2.034) 13.184 9.240 ( -10.537 -7.493 9.168) 15.850 9.461 ( 3.485 1.885 -1.818) 4.359 10.474 ( 0.311 -0.712 -11.593) 11.619 11.524 ( 8.668 18.488 10.131) 22.794 11.915 ( 7.936 18.570 -7.336) 21.486 14.950 ( -3.400 18.012 -0.497) 18.336 15.060 ( -7.513 18.216 0.618) 19.714 18.344 ( 16.876 13.584 0.787) 21.678 21.640 ( 33.715 19.318 -13.591) 41.166 24.356 ( 4.626 3.994 8.979) 10.862 ======================= Grid point 369 (73/112) ======================= q-point: ( 0.42 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.037 ( 4.819 14.267 -6.341) 16.339 2.494 ( 0.503 2.177 0.015) 2.234 2.584 ( 12.109 0.215 -0.192) 12.112 2.792 ( 2.354 2.634 -4.171) 5.465 2.851 ( 5.581 5.061 -2.841) 8.052 3.503 ( 2.641 1.561 7.795) 8.377 3.630 ( -9.657 -4.828 -0.017) 10.797 3.975 ( 1.850 33.024 3.279) 33.238 4.318 ( 7.072 15.183 -2.592) 16.949 4.768 ( 0.911 11.996 -5.064) 13.053 5.436 ( 0.325 11.111 -1.848) 11.268 5.788 ( 17.137 -4.432 3.464) 18.036 6.872 ( 6.398 -12.679 -0.340) 14.206 7.230 ( 12.691 -15.995 5.177) 21.064 8.118 ( 3.325 -24.110 3.445) 24.581 8.251 ( 12.585 -27.858 -3.054) 30.721 8.624 ( -2.396 -22.571 2.651) 22.853 9.001 ( -10.686 -19.345 1.787) 22.173 9.521 ( 1.826 5.036 -1.491) 5.560 10.470 ( -0.193 -5.370 -6.727) 8.610 11.681 ( 5.693 20.487 8.081) 22.747 12.048 ( 4.680 19.452 -6.255) 20.962 14.883 ( -2.780 22.495 -0.265) 22.668 14.921 ( -5.156 21.043 0.369) 21.669 18.584 ( 6.885 11.476 -1.566) 13.474 22.182 ( 18.001 15.834 -5.656) 24.632 24.451 ( 3.905 5.822 5.393) 8.845 ======================= Grid point 370 (74/112) ======================= q-point: (-0.50 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.089 ( 0.000 14.374 -9.518) 17.240 2.480 ( 0.000 2.639 -0.616) 2.709 2.712 ( 0.000 1.059 -0.625) 1.229 2.819 ( 0.000 3.410 -3.501) 4.887 2.952 ( 0.000 6.133 1.391) 6.289 3.492 ( 0.000 -9.084 -0.739) 9.114 3.538 ( 0.000 2.504 7.465) 7.873 3.994 ( 0.000 33.937 3.245) 34.091 4.401 ( 0.000 12.926 -2.784) 13.222 4.772 ( 0.000 14.194 -6.167) 15.476 5.439 ( 0.000 11.640 -1.374) 11.721 5.971 ( 0.000 -6.140 3.820) 7.231 6.938 ( 0.000 -15.217 -0.678) 15.233 7.391 ( 0.000 -20.835 7.536) 22.156 8.121 ( 0.000 -14.580 5.378) 15.540 8.412 ( 0.000 -18.978 -5.054) 19.639 8.597 ( 0.000 -32.898 0.738) 32.906 8.872 ( 0.000 -29.280 0.070) 29.280 9.538 ( 0.000 6.276 -0.790) 6.326 10.469 ( 0.000 -6.909 -5.162) 8.624 11.742 ( 0.000 20.576 7.201) 21.799 12.098 ( 0.000 19.575 -5.770) 20.408 14.847 ( 0.000 22.866 0.489) 22.871 14.870 ( 0.000 23.190 -0.398) 23.193 18.652 ( 0.000 11.007 -2.226) 11.230 22.369 ( 0.000 14.900 -2.919) 15.183 24.495 ( 0.000 6.401 3.835) 7.462 ======================= Grid point 380 (75/112) ======================= q-point: ( 0.25 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.702 ( 14.378 14.378 9.007) 22.239 2.114 ( 13.136 13.136 0.568) 18.586 2.570 ( 1.716 1.716 0.804) 2.557 2.720 ( 7.261 7.261 -13.303) 16.805 2.748 ( 2.227 2.227 -6.074) 6.842 3.367 ( 3.754 3.754 4.937) 7.250 3.866 ( -3.924 -3.924 0.043) 5.550 4.251 ( 16.537 16.537 7.773) 24.645 4.338 ( 10.492 10.492 2.864) 15.112 4.726 ( 8.044 8.044 -3.141) 11.802 4.936 ( 18.627 18.627 -2.340) 26.447 5.579 ( 10.548 10.548 -3.034) 15.223 6.409 ( 2.237 2.237 -1.856) 3.668 6.722 ( -0.040 -0.040 3.380) 3.380 7.416 ( -6.266 -6.266 -0.781) 8.896 7.486 ( -5.285 -5.285 0.421) 7.485 8.629 ( -7.981 -7.981 0.599) 11.303 9.292 ( -12.326 -12.326 11.421) 20.839 9.424 ( 5.461 5.461 -0.571) 7.743 10.462 ( -2.195 -2.195 -13.087) 13.450 11.632 ( 13.859 13.859 10.147) 22.070 12.032 ( 12.967 12.967 -7.318) 19.745 15.193 ( 6.549 6.549 -0.441) 9.272 15.362 ( 2.973 2.973 0.419) 4.225 18.297 ( 20.019 20.019 4.231) 28.626 21.468 ( 32.923 32.923 -19.256) 50.385 24.348 ( 4.931 4.931 10.629) 12.712 ======================= Grid point 381 (76/112) ======================= q-point: ( 0.33 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.059 ( 17.807 7.667 9.794) 21.721 2.353 ( 10.697 12.255 -1.852) 16.372 2.592 ( 0.333 3.301 -2.569) 4.196 2.791 ( 2.100 2.566 -3.711) 4.976 2.860 ( 5.730 5.910 -10.167) 13.082 3.448 ( 3.912 1.466 6.846) 8.020 3.734 ( -8.640 -5.732 0.646) 10.389 4.508 ( 6.923 15.132 -1.244) 16.687 4.517 ( 10.249 24.677 4.139) 27.039 4.886 ( 6.970 7.837 -2.825) 10.862 5.366 ( 20.106 7.547 0.562) 21.483 5.733 ( 4.084 18.586 -1.835) 19.117 6.482 ( 2.965 -11.537 -1.642) 12.024 6.750 ( 2.344 -11.543 2.793) 12.106 7.435 ( 8.085 -17.193 -0.550) 19.007 7.510 ( 7.430 -15.105 0.301) 16.837 8.454 ( -9.039 -11.372 2.018) 14.666 8.978 ( -17.243 -15.908 5.443) 24.084 9.537 ( 5.065 4.491 -0.552) 6.792 10.384 ( -4.336 -6.574 -7.399) 10.805 11.893 ( 10.709 16.048 7.334) 20.640 12.263 ( 9.247 14.699 -5.814) 18.313 15.284 ( 2.510 13.476 -0.398) 13.713 15.348 ( -3.241 8.836 0.422) 9.421 18.646 ( 13.114 14.536 2.133) 19.693 22.116 ( 28.140 25.578 -12.317) 39.973 24.480 ( 7.152 7.895 8.154) 13.415 ======================= Grid point 382 (77/112) ======================= q-point: ( 0.42 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.337 ( 8.174 12.591 2.392) 15.201 2.555 ( 2.242 3.420 -0.176) 4.093 2.625 ( 8.382 5.099 -3.282) 10.345 2.841 ( 3.234 2.090 -0.976) 3.973 2.955 ( 3.841 5.085 -6.291) 8.955 3.484 ( -5.820 -3.750 5.112) 8.606 3.554 ( -3.061 -1.467 2.167) 4.027 4.632 ( 4.721 16.588 -1.561) 17.317 4.686 ( 5.874 30.806 1.664) 31.405 5.002 ( 4.048 10.168 -3.306) 11.432 5.696 ( 10.848 -3.302 2.001) 11.514 5.780 ( 1.202 20.532 -1.113) 20.597 6.498 ( -0.788 -23.249 -1.510) 23.311 6.817 ( 3.946 -23.750 3.758) 24.367 7.676 ( 12.435 -16.091 1.632) 20.401 7.760 ( 15.441 -17.450 -2.346) 23.419 8.253 ( -10.304 -14.488 2.747) 17.990 8.607 ( -17.791 -18.373 0.834) 25.589 9.623 ( 3.000 4.695 -0.279) 5.578 10.307 ( -2.753 -9.329 -3.872) 10.469 12.063 ( 5.606 15.958 5.352) 17.741 12.411 ( 4.915 15.195 -4.577) 16.613 15.262 ( -3.564 11.904 0.661) 12.444 15.318 ( 0.498 17.515 -0.613) 17.533 18.838 ( 5.713 12.306 0.762) 13.589 22.580 ( 15.777 21.793 -7.607) 27.960 24.614 ( 5.139 9.745 5.867) 12.482 ======================= Grid point 383 (78/112) ======================= q-point: (-0.50 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.422 ( 0.000 16.401 -3.941) 16.868 2.546 ( 0.000 3.510 -0.672) 3.574 2.734 ( 0.000 1.467 -0.758) 1.651 2.901 ( 0.000 3.955 -0.689) 4.015 3.033 ( 0.000 2.357 -0.461) 2.402 3.332 ( 0.000 -6.344 -1.077) 6.435 3.560 ( 0.000 0.678 6.050) 6.088 4.684 ( 0.000 16.833 -0.866) 16.855 4.749 ( 0.000 33.484 0.998) 33.498 5.045 ( 0.000 11.874 -3.983) 12.524 5.792 ( 0.000 21.339 -0.864) 21.357 5.806 ( 0.000 -9.886 2.180) 10.123 6.484 ( 0.000 -28.083 -1.579) 28.127 6.872 ( 0.000 -27.872 4.965) 28.310 7.849 ( 0.000 -10.761 3.270) 11.247 8.046 ( -0.000 -15.909 -4.255) 16.468 8.053 ( 0.000 -19.044 0.536) 19.051 8.347 ( 0.000 -20.904 1.257) 20.942 9.654 ( 0.000 5.090 -0.039) 5.091 10.278 ( 0.000 -10.549 -2.871) 10.933 12.122 ( 0.000 15.744 4.689) 16.427 12.462 ( 0.000 15.237 -4.117) 15.783 15.221 ( 0.000 12.606 0.661) 12.624 15.322 ( 0.000 19.034 -0.611) 19.044 18.895 ( 0.000 11.774 0.344) 11.779 22.746 ( 0.000 20.681 -5.943) 21.518 24.670 ( 0.000 10.359 4.913) 11.465 ======================= Grid point 394 (79/112) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.264 ( 12.106 12.106 11.556) 20.656 2.550 ( 5.755 5.755 0.603) 8.161 2.690 ( 6.040 6.040 -4.095) 9.473 2.837 ( 1.925 1.925 -2.084) 3.429 2.979 ( 5.165 5.165 -11.170) 13.346 3.484 ( 1.218 1.218 7.284) 7.485 3.592 ( -7.085 -7.085 0.054) 10.020 4.771 ( 10.920 10.920 -2.414) 15.630 4.912 ( 14.392 14.392 2.952) 20.566 5.035 ( 6.858 6.858 -1.216) 9.774 5.604 ( 12.391 12.391 0.409) 17.528 6.076 ( 11.754 11.754 -1.184) 16.664 6.214 ( -13.274 -13.274 -1.606) 18.840 6.473 ( -13.775 -13.775 1.325) 19.526 7.282 ( 2.535 2.535 -0.849) 3.684 7.391 ( 3.157 3.157 0.879) 4.550 8.224 ( -10.989 -10.989 1.754) 15.639 8.621 ( -18.082 -18.082 2.189) 25.666 9.631 ( 4.482 4.482 -0.041) 6.338 10.238 ( -6.918 -6.918 -3.695) 10.458 12.170 ( 10.647 10.647 4.920) 15.841 12.518 ( 9.895 9.895 -4.261) 14.628 15.430 ( 0.311 0.311 0.463) 0.639 15.502 ( 7.316 7.316 -0.452) 10.356 18.909 ( 10.270 10.270 2.179) 14.686 22.639 ( 23.450 23.450 -10.202) 34.697 24.665 ( 9.348 9.348 7.077) 14.995 ======================= Grid point 395 (80/112) ======================= q-point: ( 0.42 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.520 ( 10.943 6.622 9.772) 16.096 2.624 ( 2.561 2.961 0.398) 3.935 2.785 ( 1.617 7.353 -1.596) 7.696 2.890 ( 4.138 3.179 -1.956) 5.573 3.060 ( 2.611 4.939 -8.843) 10.459 3.372 ( -9.381 -6.182 0.326) 11.239 3.567 ( 1.961 2.262 4.790) 5.648 4.946 ( 5.694 14.770 -0.812) 15.850 5.170 ( 7.964 8.603 -0.293) 11.727 5.189 ( 10.939 10.918 0.382) 15.460 5.707 ( -4.688 6.637 0.662) 8.152 5.963 ( -9.321 -24.098 -1.632) 25.889 6.214 ( 2.353 16.523 -1.119) 16.727 6.303 ( -0.829 -23.716 1.687) 23.791 7.471 ( 13.021 -4.142 -0.859) 13.691 7.564 ( 11.472 -1.873 0.180) 11.625 7.996 ( -11.069 -10.673 1.009) 15.410 8.252 ( -16.916 -15.623 0.392) 23.031 9.714 ( 3.229 4.078 0.282) 5.209 10.115 ( -4.578 -8.604 -1.564) 9.871 12.334 ( 5.231 10.230 3.502) 12.012 12.672 ( 4.991 10.035 -3.205) 11.657 15.400 ( -2.179 2.188 0.387) 3.112 15.604 ( 2.873 10.094 -0.363) 10.501 19.063 ( 4.747 8.965 1.872) 10.316 23.033 ( 13.673 20.671 -8.405) 26.170 24.835 ( 6.280 10.809 6.096) 13.908 ======================= Grid point 396 (81/112) ======================= q-point: (-0.50 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.618 ( 0.000 3.426 0.851) 3.530 2.697 ( 0.000 8.684 5.554) 10.308 2.773 ( -0.000 1.991 1.497) 2.491 2.968 ( 0.000 2.308 1.018) 2.522 3.091 ( 0.000 3.979 -7.290) 8.305 3.233 ( 0.000 -3.098 -3.848) 4.940 3.590 ( 0.000 2.716 4.988) 5.679 5.005 ( 0.000 15.629 0.643) 15.642 5.249 ( 0.000 7.320 -1.343) 7.442 5.392 ( 0.000 25.777 0.043) 25.777 5.553 ( -0.000 -14.582 0.941) 14.613 5.861 ( 0.000 -29.379 -1.804) 29.434 6.231 ( 0.000 18.586 -1.245) 18.627 6.328 ( 0.000 -22.388 2.376) 22.514 7.695 ( 0.000 -4.599 1.203) 4.754 7.779 ( -0.000 -8.701 -0.730) 8.732 7.781 ( 0.000 -8.538 -2.821) 8.992 8.004 ( -0.000 -12.607 1.636) 12.712 9.750 ( 0.000 4.180 0.474) 4.207 10.065 ( 0.000 -9.411 -0.953) 9.460 12.388 ( 0.000 10.027 3.043) 10.478 12.724 ( 0.000 10.020 -2.841) 10.415 15.372 ( 0.000 2.749 0.369) 2.774 15.632 ( 0.000 10.932 -0.342) 10.938 19.111 ( 0.000 8.641 1.739) 8.814 23.178 ( 0.000 19.787 -7.723) 21.240 24.903 ( 0.000 11.319 5.694) 12.671 ======================= Grid point 408 (82/112) ======================= q-point: ( 0.42 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.659 ( 6.590 6.590 10.927) 14.362 2.671 ( 1.815 1.815 0.975) 2.745 2.852 ( -0.187 -0.187 3.515) 3.525 2.968 ( 3.051 3.051 -0.991) 4.428 3.144 ( 2.783 2.783 -8.757) 9.600 3.254 ( -4.619 -4.619 -4.283) 7.811 3.633 ( 3.385 3.385 4.141) 6.330 5.217 ( 9.702 9.702 0.174) 13.722 5.261 ( 1.952 1.952 0.861) 2.891 5.269 ( -1.213 -1.213 0.629) 1.826 5.547 ( -13.116 -13.116 -1.073) 18.580 5.900 ( 2.056 2.056 -0.223) 2.916 5.915 ( -6.273 -6.273 -0.500) 8.885 6.446 ( 5.169 5.169 -1.489) 7.461 7.494 ( 5.404 5.404 -1.443) 7.777 7.622 ( 5.784 5.784 0.571) 8.200 7.802 ( -8.280 -8.280 -0.813) 11.738 7.972 ( -11.187 -11.187 0.483) 15.829 9.787 ( 2.883 2.883 0.595) 4.121 9.968 ( -5.319 -5.319 -0.074) 7.523 12.490 ( 4.913 4.913 2.437) 7.363 12.827 ( 4.954 4.954 -2.337) 7.386 15.397 ( -1.363 -1.363 0.194) 1.937 15.747 ( 4.071 4.071 -0.177) 5.760 19.200 ( 4.287 4.287 2.181) 6.443 23.385 ( 12.304 12.304 -8.460) 19.347 25.028 ( 7.087 7.087 6.101) 11.733 ======================= Grid point 409 (83/112) ======================= q-point: (-0.50 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.685 ( 0.000 2.855 2.254) 3.637 2.787 ( 0.000 1.368 9.977) 10.071 2.799 ( -0.000 0.314 6.226) 6.234 2.998 ( 0.000 0.733 0.275) 0.783 3.174 ( 0.000 2.982 -8.885) 9.372 3.202 ( -0.000 -0.235 -7.048) 7.051 3.673 ( 0.000 4.483 3.593) 5.745 5.232 ( 0.000 -13.715 0.708) 13.734 5.263 ( 0.000 -11.131 -0.143) 11.132 5.308 ( 0.000 12.392 1.898) 12.537 5.454 ( 0.000 -3.641 0.118) 3.643 5.782 ( 0.000 11.923 -1.781) 12.055 5.997 ( 0.000 -9.687 -0.935) 9.732 6.484 ( -0.000 5.485 -1.649) 5.727 7.623 ( 0.000 -1.501 -1.522) 2.137 7.656 ( -0.000 -3.690 -1.531) 3.995 7.730 ( 0.000 1.491 0.124) 1.496 7.815 ( -0.000 -5.811 1.006) 5.897 9.823 ( 0.000 2.605 0.764) 2.715 9.908 ( 0.000 -5.399 0.377) 5.412 12.540 ( 0.000 4.787 2.091) 5.223 12.878 ( 0.000 4.920 -2.044) 5.327 15.378 ( 0.000 -1.133 0.120) 1.139 15.787 ( 0.000 4.416 -0.109) 4.418 19.244 ( 0.000 4.175 2.229) 4.733 23.515 ( 0.000 11.843 -8.400) 14.520 25.104 ( 0.000 7.380 6.070) 9.556 ======================= Grid point 428 (84/112) ======================= q-point: (-0.50 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.721 ( 0.000 0.000 1.522) 1.522 2.796 ( 0.000 0.000 10.095) 10.095 2.796 ( 0.000 0.000 10.095) 10.095 3.004 ( 0.000 0.000 -1.330) 1.330 3.203 ( 0.000 0.000 -7.722) 7.722 3.203 ( 0.000 0.000 -7.722) 7.722 3.728 ( 0.000 0.000 2.924) 2.924 5.062 ( 0.000 0.000 0.008) 0.008 5.117 ( 0.000 0.000 -0.008) 0.008 5.451 ( 0.000 0.000 2.337) 2.337 5.451 ( 0.000 0.000 2.337) 2.337 5.902 ( 0.000 0.000 -2.690) 2.690 5.902 ( 0.000 0.000 -2.690) 2.690 6.520 ( -0.000 -0.000 -1.824) 1.824 7.618 ( 0.000 0.000 -1.635) 1.635 7.618 ( 0.000 0.000 -1.635) 1.635 7.756 ( 0.000 0.000 0.481) 0.481 7.756 ( 0.000 0.000 0.481) 0.481 9.851 ( 0.000 0.000 0.856) 0.856 9.851 ( 0.000 0.000 0.856) 0.856 12.589 ( 0.000 0.000 1.780) 1.780 12.928 ( 0.000 0.000 -1.775) 1.775 15.361 ( 0.000 0.000 0.021) 0.021 15.830 ( 0.000 0.000 -0.020) 0.020 19.287 ( 0.000 0.000 2.333) 2.333 23.641 ( 0.000 0.000 -8.547) 8.547 25.184 ( 0.000 0.000 6.169) 6.169 ======================= Grid point 507 (85/112) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.046 ( -0.000 -0.000 0.000) 0.000 1.046 ( 0.000 0.000 0.000) 0.000 1.699 ( 0.000 0.000 0.000) 0.000 1.713 ( 0.000 0.000 -0.000) 0.000 1.713 ( 0.000 0.000 -0.000) 0.000 3.098 ( -0.000 0.000 0.000) 0.000 3.098 ( 0.000 0.000 0.000) 0.000 3.310 ( 0.000 0.000 -0.000) 0.000 3.454 ( -0.000 0.000 -0.000) 0.000 4.012 ( 0.000 0.000 0.000) 0.000 4.012 ( 0.000 0.000 0.000) 0.000 5.539 ( 0.000 0.000 0.000) 0.000 5.871 ( 0.000 0.000 0.000) 0.000 6.650 ( -0.000 0.000 -0.000) 0.000 7.293 ( 0.000 0.000 0.000) 0.000 7.293 ( -0.000 0.000 0.000) 0.000 7.347 ( 0.000 0.000 0.000) 0.000 7.347 ( -0.000 -0.000 0.000) 0.000 8.940 ( -0.000 0.000 0.000) 0.000 8.940 ( 0.000 0.000 0.000) 0.000 11.816 ( 0.000 0.000 0.000) 0.000 12.155 ( -0.000 -0.000 0.000) 0.000 15.018 ( -0.000 -0.000 0.000) 0.000 15.018 ( 0.000 0.000 0.000) 0.000 15.119 ( -0.000 0.000 0.000) 0.000 15.119 ( 0.000 0.000 0.000) 0.000 24.945 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 509 (86/112) ======================= q-point: ( 0.08 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.246 ( 17.081 0.000 0.000) 17.081 1.287 ( 19.013 0.000 0.000) 19.013 1.327 ( -10.200 0.000 -0.000) 10.200 1.831 ( 10.307 0.000 -0.000) 10.307 2.286 ( 28.518 0.000 0.000) 28.518 3.097 ( -0.095 0.000 0.000) 0.095 3.115 ( -4.494 0.000 0.000) 4.494 3.241 ( -2.004 0.000 -0.000) 2.004 3.413 ( 7.693 0.000 0.000) 7.693 4.014 ( 0.096 0.000 0.000) 0.096 4.069 ( 4.995 0.000 0.000) 4.995 5.437 ( -5.663 0.000 0.000) 5.663 5.955 ( 8.251 0.000 0.000) 8.251 6.657 ( 1.123 0.000 -0.000) 1.123 7.457 ( 15.512 0.000 0.000) 15.512 7.514 ( 15.842 0.000 0.000) 15.842 8.012 ( 52.178 0.000 0.000) 52.178 8.076 ( 51.537 0.000 0.000) 51.537 8.957 ( 1.549 0.000 0.000) 1.549 8.959 ( 1.965 0.000 0.000) 1.965 11.700 ( -10.108 0.000 -0.000) 10.108 11.780 ( -24.614 0.000 0.000) 24.614 14.974 ( -4.232 0.000 0.000) 4.232 15.071 ( -4.582 0.000 0.000) 4.582 15.521 ( 43.917 0.000 0.000) 43.917 16.276 ( 91.577 0.000 0.000) 91.577 24.826 ( -10.148 0.000 0.000) 10.148 ======================= Grid point 511 (87/112) ======================= q-point: ( 0.17 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.257 ( 1.914 0.000 0.000) 1.914 1.653 ( 20.504 0.000 0.000) 20.504 1.699 ( 19.660 0.000 -0.000) 19.660 2.081 ( 12.584 0.000 -0.000) 12.584 2.803 ( 16.922 0.000 0.000) 16.922 2.977 ( -2.022 0.000 0.000) 2.022 3.093 ( -0.387 0.000 0.000) 0.387 3.297 ( 6.303 0.000 0.000) 6.303 3.847 ( 30.734 0.000 0.000) 30.734 4.009 ( -0.710 0.000 0.000) 0.710 4.201 ( 7.226 0.000 0.000) 7.226 5.351 ( -2.980 0.000 0.000) 2.980 6.201 ( 14.957 0.000 0.000) 14.957 6.715 ( 4.997 0.000 -0.000) 4.997 7.909 ( 27.192 0.000 0.000) 27.192 7.975 ( 27.654 0.000 0.000) 27.654 8.888 ( 13.684 0.000 0.000) 13.684 8.923 ( 31.586 0.000 0.000) 31.586 9.002 ( 2.708 0.000 0.000) 2.708 9.133 ( 25.105 0.000 0.000) 25.105 11.379 ( -13.128 0.000 -0.000) 13.128 11.458 ( -11.816 0.000 0.000) 11.816 14.847 ( -7.888 0.000 0.000) 7.888 14.934 ( -8.547 0.000 0.000) 8.547 16.563 ( 50.711 0.000 0.000) 50.711 18.253 ( 91.312 0.000 0.000) 91.312 24.601 ( -10.070 0.000 0.000) 10.070 ======================= Grid point 513 (88/112) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.352 ( 6.363 0.000 0.000) 6.363 2.055 ( 17.901 0.000 0.000) 17.901 2.093 ( 18.302 0.000 0.000) 18.302 2.319 ( 10.118 0.000 -0.000) 10.118 2.780 ( -6.460 0.000 0.000) 6.460 3.080 ( -0.876 0.000 0.000) 0.876 3.248 ( 15.505 0.000 0.000) 15.505 3.450 ( 7.926 0.000 0.000) 7.926 3.980 ( -2.048 0.000 0.000) 2.048 4.339 ( 5.466 0.000 0.000) 5.466 4.588 ( 38.671 0.000 0.000) 38.671 5.302 ( -1.864 0.000 0.000) 1.864 6.543 ( 17.288 0.000 0.000) 17.288 6.884 ( 11.704 0.000 -0.000) 11.704 8.533 ( 31.875 0.000 0.000) 31.875 8.609 ( 32.325 0.000 0.000) 32.325 8.980 ( 1.796 0.000 0.000) 1.796 9.064 ( 3.182 0.000 0.000) 3.182 9.303 ( 6.082 0.000 0.000) 6.082 9.661 ( 20.252 0.000 0.000) 20.252 11.223 ( -2.753 0.000 -0.000) 2.753 11.264 ( -6.009 0.000 0.000) 6.009 14.656 ( -10.274 0.000 0.000) 10.274 14.727 ( -11.154 0.000 0.000) 11.154 17.466 ( 35.155 0.000 0.000) 35.155 19.920 ( 69.211 0.000 0.000) 69.211 24.444 ( -4.839 0.000 0.000) 4.839 ======================= Grid point 515 (89/112) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.496 ( 7.216 0.000 0.000) 7.216 2.382 ( 13.451 0.000 0.000) 13.451 2.434 ( 13.889 0.000 0.000) 13.889 2.495 ( 6.864 0.000 -0.000) 6.864 2.641 ( -6.858 0.000 -0.000) 6.858 3.057 ( -1.284 0.000 0.000) 1.284 3.515 ( 10.326 0.000 0.000) 10.326 3.632 ( 10.143 0.000 0.000) 10.143 3.927 ( -2.940 0.000 0.000) 2.940 4.404 ( 0.424 0.000 0.000) 0.424 5.270 ( -1.300 0.000 0.000) 1.300 5.360 ( 34.096 0.000 0.000) 34.096 6.881 ( 14.595 0.000 0.000) 14.595 7.200 ( 18.541 0.000 0.000) 18.541 9.006 ( 0.795 0.000 0.000) 0.795 9.125 ( 3.025 0.000 0.000) 3.025 9.171 ( 28.349 0.000 0.000) 28.349 9.227 ( -11.744 0.000 0.000) 11.744 9.258 ( 28.570 0.000 0.000) 28.570 9.967 ( 10.029 0.000 -0.000) 10.029 11.217 ( 0.848 0.000 0.000) 0.848 11.228 ( 2.326 0.000 -0.000) 2.326 14.437 ( -10.377 0.000 0.000) 10.377 14.489 ( -11.309 0.000 0.000) 11.309 18.014 ( 18.441 0.000 0.000) 18.441 21.117 ( 46.491 0.000 0.000) 46.491 24.392 ( -0.655 0.000 0.000) 0.655 ======================= Grid point 517 (90/112) ======================= q-point: ( 0.42 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.633 ( 5.503 0.000 0.000) 5.503 2.509 ( -5.352 0.000 0.000) 5.352 2.602 ( 7.553 0.000 0.000) 7.553 2.604 ( 3.649 0.000 -0.000) 3.649 2.646 ( 6.467 0.000 0.000) 6.467 3.031 ( -1.108 0.000 -0.000) 1.108 3.676 ( 5.153 0.000 0.000) 5.153 3.869 ( -2.374 0.000 0.000) 2.374 3.875 ( 12.862 0.000 0.000) 12.862 4.347 ( -5.925 0.000 0.000) 5.925 5.249 ( -0.688 0.000 0.000) 0.688 5.933 ( 19.861 0.000 0.000) 19.861 7.122 ( 8.240 0.000 0.000) 8.240 7.622 ( 20.793 0.000 0.000) 20.793 8.892 ( -18.584 0.000 0.000) 18.584 9.016 ( 0.309 0.000 0.000) 0.309 9.172 ( 1.614 0.000 0.000) 1.614 9.652 ( 16.979 0.000 0.000) 16.979 9.748 ( 17.351 0.000 0.000) 17.351 10.104 ( 3.789 0.000 -0.000) 3.789 11.260 ( 2.316 0.000 0.000) 2.316 11.285 ( 2.522 0.000 -0.000) 2.522 14.251 ( -6.927 0.000 0.000) 6.927 14.286 ( -7.590 0.000 0.000) 7.590 18.268 ( 7.134 0.000 0.000) 7.134 21.843 ( 23.577 0.000 0.000) 23.577 24.396 ( 0.598 0.000 0.000) 0.598 ======================= Grid point 519 (91/112) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.696 ( 0.000 0.000 0.000) 0.000 2.447 ( 0.000 0.000 -0.000) 0.000 2.643 ( -0.000 0.000 0.000) 0.000 2.682 ( 0.000 0.000 0.000) 0.000 2.710 ( 0.000 0.000 0.000) 0.000 3.018 ( 0.000 0.000 -0.000) 0.000 3.729 ( 0.000 0.000 0.000) 0.000 3.842 ( 0.000 0.000 0.000) 0.000 4.091 ( 0.000 0.000 0.000) 0.000 4.207 ( 0.000 0.000 0.000) 0.000 5.242 ( 0.000 0.000 0.000) 0.000 6.143 ( 0.000 0.000 -0.000) 0.000 7.209 ( 0.000 0.000 0.000) 0.000 7.911 ( 0.000 0.000 0.000) 0.000 8.624 ( 0.000 0.000 0.000) 0.000 9.020 ( 0.000 0.000 0.000) 0.000 9.189 ( 0.000 0.000 0.000) 0.000 9.834 ( 0.000 0.000 0.000) 0.000 9.934 ( 0.000 0.000 0.000) 0.000 10.141 ( 0.000 0.000 0.000) 0.000 11.287 ( 0.000 0.000 -0.000) 0.000 11.314 ( 0.000 0.000 0.000) 0.000 14.176 ( 0.000 0.000 0.000) 0.000 14.203 ( 0.000 0.000 0.000) 0.000 18.338 ( 0.000 0.000 0.000) 0.000 22.087 ( 0.000 0.000 0.000) 0.000 24.404 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 535 (92/112) ======================= q-point: ( 0.08 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.990 ( -0.451 -0.451 0.000) 0.638 1.324 ( 0.554 0.554 0.000) 0.783 1.745 ( 21.068 21.068 -0.000) 29.794 1.903 ( 7.885 7.885 -0.000) 11.151 2.517 ( 18.304 18.304 0.000) 25.886 2.977 ( -7.200 -7.200 0.000) 10.182 3.248 ( 7.334 7.334 0.000) 10.372 3.301 ( 6.452 6.452 -0.000) 9.125 3.462 ( 8.234 8.234 0.000) 11.644 4.021 ( -0.039 -0.039 0.000) 0.055 4.109 ( 4.526 4.526 0.000) 6.401 5.393 ( -3.321 -3.321 0.000) 4.696 6.004 ( 5.418 5.418 0.000) 7.662 6.660 ( 0.783 0.783 -0.000) 1.107 7.411 ( 4.643 4.643 -0.000) 6.566 7.448 ( 3.979 3.979 0.000) 5.626 8.619 ( 40.693 40.693 0.000) 57.549 8.668 ( 37.718 37.718 0.000) 53.342 8.947 ( 2.034 2.034 0.000) 2.877 9.005 ( 3.119 3.119 0.000) 4.410 11.600 ( -13.173 -13.173 -0.000) 18.630 11.614 ( -7.520 -7.520 0.000) 10.634 14.996 ( -0.716 -0.716 0.000) 1.013 15.139 ( 1.144 1.144 0.000) 1.617 15.888 ( 34.833 34.833 0.000) 49.261 17.007 ( 65.659 65.659 0.000) 92.856 24.730 ( -8.200 -8.200 0.000) 11.596 ======================= Grid point 537 (93/112) ======================= q-point: ( 0.17 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.243 ( 21.287 -14.247 0.000) 25.615 1.376 ( 4.360 10.282 0.000) 11.169 2.108 ( 14.586 16.499 0.000) 22.022 2.124 ( 11.973 4.161 -0.000) 12.675 2.799 ( -2.702 -3.805 0.000) 4.667 2.952 ( 14.975 5.149 0.000) 15.836 3.323 ( 1.281 17.308 0.000) 17.355 3.482 ( 9.402 15.916 0.000) 18.485 3.875 ( 29.790 3.294 -0.000) 29.971 4.010 ( -1.124 0.404 0.000) 1.194 4.244 ( 7.910 4.079 0.000) 8.900 5.330 ( -2.431 -1.662 0.000) 2.945 6.193 ( 12.595 -0.245 0.000) 12.597 6.707 ( 4.232 -0.456 -0.000) 4.256 7.680 ( 19.718 -12.283 0.000) 23.231 7.711 ( 19.452 -14.548 0.000) 24.290 8.908 ( 0.230 -2.238 0.000) 2.250 9.084 ( 4.594 4.879 0.000) 6.701 9.316 ( 23.531 25.687 0.000) 34.836 9.451 ( 29.647 26.164 0.000) 39.541 11.372 ( -7.518 -0.148 -0.000) 7.520 11.441 ( -7.769 -1.001 0.000) 7.833 14.922 ( -5.878 5.589 0.000) 8.111 15.073 ( -6.573 10.303 0.000) 12.221 16.770 ( 44.813 19.744 0.000) 48.970 18.585 ( 78.576 31.549 0.000) 84.673 24.547 ( -8.116 -4.548 0.000) 9.303 ======================= Grid point 539 (94/112) ======================= q-point: ( 0.25 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.487 ( 5.986 12.257 0.000) 13.640 1.743 ( 25.159 -12.770 0.000) 28.214 2.358 ( 10.165 3.408 0.000) 10.721 2.376 ( 11.626 11.245 -0.000) 16.175 2.696 ( -5.218 -4.712 0.000) 7.031 3.258 ( 10.089 3.658 0.000) 10.731 3.352 ( 3.935 19.600 0.000) 19.991 3.651 ( 7.040 17.367 0.000) 18.739 3.967 ( -3.095 -0.578 0.000) 3.148 4.403 ( 6.645 5.575 0.000) 8.673 4.595 ( 37.513 0.935 0.000) 37.524 5.295 ( -1.033 -0.120 0.000) 1.040 6.501 ( 16.268 -3.789 0.000) 16.704 6.855 ( 10.414 -2.638 0.000) 10.743 8.155 ( 24.350 -24.811 0.000) 34.764 8.175 ( 23.565 -28.062 0.000) 36.644 8.914 ( 0.818 -5.518 0.000) 5.578 9.190 ( 5.490 6.250 0.000) 8.319 9.570 ( 1.894 13.376 0.000) 13.510 9.937 ( 17.783 18.397 -0.000) 25.587 11.298 ( 0.057 7.263 0.000) 7.264 11.347 ( -0.610 8.483 0.000) 8.505 14.771 ( -8.309 10.030 0.000) 13.025 14.896 ( -10.056 14.346 0.000) 17.520 17.589 ( 32.642 11.719 0.000) 34.682 20.080 ( 64.183 15.620 0.000) 66.056 24.426 ( -3.396 -1.424 0.000) 3.682 ======================= Grid point 541 (95/112) ======================= q-point: ( 0.33 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.610 ( 5.683 10.809 0.000) 12.212 2.233 ( 21.263 -6.746 0.000) 22.307 2.531 ( 5.570 2.375 0.000) 6.055 2.586 ( 8.493 7.014 0.000) 11.014 2.594 ( -3.689 -1.545 -0.000) 3.999 3.305 ( -0.531 18.992 0.000) 19.000 3.540 ( 9.277 4.292 0.000) 10.222 3.778 ( 3.640 12.323 0.000) 12.850 3.905 ( -0.523 -0.587 0.000) 0.787 4.493 ( 1.665 7.620 0.000) 7.800 5.282 ( -0.422 1.766 0.000) 1.815 5.345 ( 33.189 -1.353 0.000) 33.216 6.826 ( 14.284 -5.163 0.000) 15.189 7.143 ( 17.140 -5.381 0.000) 17.965 8.590 ( 13.644 -31.089 0.000) 33.951 8.599 ( 15.725 -31.612 0.000) 35.308 8.981 ( 7.221 -13.325 0.000) 15.156 9.301 ( 4.943 6.491 0.000) 8.159 9.480 ( -7.277 2.716 0.000) 7.767 10.215 ( 9.858 12.888 -0.000) 16.226 11.348 ( 3.988 11.543 0.000) 12.212 11.403 ( 5.075 16.498 -0.000) 17.261 14.594 ( -8.402 14.014 0.000) 16.339 14.678 ( -10.409 16.592 0.000) 19.587 18.104 ( 17.588 8.609 0.000) 19.582 21.209 ( 44.480 9.147 0.000) 45.410 24.399 ( 0.359 0.892 0.000) 0.961 ======================= Grid point 543 (96/112) ======================= q-point: ( 0.42 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.712 ( 3.863 8.203 0.000) 9.067 2.489 ( -3.611 -0.902 -0.000) 3.722 2.587 ( 12.024 -0.898 0.000) 12.058 2.651 ( 3.505 4.090 0.000) 5.386 2.723 ( 4.939 5.761 0.000) 7.588 3.289 ( -0.786 21.640 0.000) 21.654 3.687 ( 4.773 2.115 0.000) 5.221 3.738 ( -4.049 -5.935 0.000) 7.184 4.028 ( 9.002 9.540 0.000) 13.117 4.470 ( -3.501 10.429 0.000) 11.000 5.275 ( -0.259 3.080 0.000) 3.091 5.903 ( 19.426 -2.815 0.000) 19.629 7.063 ( 8.147 -5.817 0.000) 10.011 7.535 ( 19.444 -8.251 0.000) 21.122 8.671 ( -8.678 -19.992 -0.000) 21.794 8.722 ( 1.823 -20.728 0.000) 20.808 9.196 ( 10.586 -25.341 0.000) 27.463 9.376 ( 1.822 2.270 -0.000) 2.911 9.429 ( 3.199 -17.929 0.000) 18.212 10.368 ( 5.099 8.977 -0.000) 10.323 11.432 ( 3.445 13.829 0.000) 14.251 11.512 ( 4.493 20.355 0.000) 20.845 14.444 ( -5.528 17.284 0.000) 18.147 14.492 ( -6.940 18.131 0.000) 19.414 18.349 ( 6.907 7.624 0.000) 10.287 21.908 ( 22.822 6.525 0.000) 23.737 24.419 ( 1.148 2.403 0.000) 2.663 ======================= Grid point 545 (97/112) ======================= q-point: (-0.50 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.755 ( 0.000 6.764 0.000) 6.764 2.448 ( 0.000 0.355 -0.000) 0.355 2.688 ( 0.000 3.992 -0.000) 3.992 2.704 ( 0.000 -0.489 0.000) 0.489 2.788 ( 0.000 8.737 0.000) 8.737 3.280 ( 0.000 22.423 -0.000) 22.423 3.688 ( 0.000 -10.406 0.000) 10.406 3.736 ( 0.000 1.607 0.000) 1.607 4.158 ( 0.000 6.641 0.000) 6.641 4.402 ( 0.000 14.274 0.000) 14.274 5.272 ( 0.000 3.482 0.000) 3.482 6.109 ( 0.000 -3.291 -0.000) 3.291 7.149 ( 0.000 -6.072 0.000) 6.072 7.804 ( 0.000 -10.538 0.000) 10.538 8.492 ( 0.000 -11.776 0.000) 11.776 8.736 ( 0.000 -18.496 0.000) 18.496 9.340 ( 0.000 -36.082 0.000) 36.082 9.368 ( 0.000 9.200 0.000) 9.200 9.486 ( 0.000 -27.826 0.000) 27.826 10.423 ( 0.000 7.218 0.000) 7.218 11.470 ( 0.000 14.548 -0.000) 14.548 11.562 ( 0.000 21.387 0.000) 21.387 14.384 ( 0.000 18.634 0.000) 18.634 14.416 ( 0.000 18.763 0.000) 18.763 18.417 ( 0.000 7.420 0.000) 7.420 22.145 ( 0.000 5.797 0.000) 5.797 24.433 ( 0.000 2.941 -0.000) 2.941 ======================= Grid point 563 (98/112) ======================= q-point: ( 0.17 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.209 ( 11.380 11.380 0.000) 16.093 1.613 ( 11.164 11.164 0.000) 15.788 2.254 ( 8.308 8.308 -0.000) 11.749 2.372 ( 10.116 10.116 0.000) 14.307 2.702 ( -4.420 -4.420 0.000) 6.250 3.127 ( 9.872 9.872 0.000) 13.961 3.698 ( 13.941 13.941 0.000) 19.715 3.796 ( 10.217 10.217 0.000) 14.449 4.054 ( 4.311 4.311 0.000) 6.097 4.066 ( 19.366 19.366 -0.000) 27.387 4.362 ( 7.377 7.377 0.000) 10.432 5.308 ( 0.213 0.213 0.000) 0.302 6.230 ( 4.943 4.943 0.000) 6.990 6.713 ( 1.489 1.489 -0.000) 2.106 7.559 ( 0.002 0.002 -0.000) 0.003 7.569 ( 1.711 1.711 0.000) 2.420 8.849 ( -3.161 -3.161 0.000) 4.471 9.187 ( 5.353 5.353 0.000) 7.570 9.690 ( 7.977 7.977 0.000) 11.282 9.939 ( 18.959 18.959 -0.000) 26.812 11.400 ( 3.302 3.302 0.000) 4.669 11.462 ( 3.976 3.976 0.000) 5.623 15.008 ( 1.979 1.979 0.000) 2.799 15.228 ( 3.112 3.112 0.000) 4.401 17.320 ( 30.696 30.696 0.000) 43.410 19.476 ( 51.209 51.209 0.000) 72.421 24.450 ( -3.950 -3.950 0.000) 5.587 ======================= Grid point 565 (99/112) ======================= q-point: ( 0.25 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.616 ( 24.901 1.574 0.000) 24.951 1.804 ( 7.171 16.836 0.000) 18.300 2.447 ( 9.447 5.082 0.000) 10.728 2.555 ( 7.821 6.806 0.000) 10.367 2.624 ( -3.087 -2.409 -0.000) 3.916 3.326 ( 8.955 3.863 0.000) 9.753 3.866 ( 5.095 26.880 0.000) 27.359 3.896 ( 1.048 0.779 0.000) 1.306 4.113 ( 0.541 16.660 0.000) 16.669 4.538 ( 8.503 6.835 0.000) 10.909 4.654 ( 32.986 5.902 -0.000) 33.510 5.343 ( 2.613 6.176 0.000) 6.706 6.414 ( 12.212 -3.626 0.000) 12.739 6.792 ( 6.579 -2.937 0.000) 7.204 7.673 ( 9.962 -19.009 0.000) 21.461 7.714 ( 11.046 -16.492 0.000) 19.849 8.782 ( -3.216 -6.904 0.000) 7.616 9.306 ( 5.992 5.352 0.000) 8.034 9.655 ( -9.679 -4.995 0.000) 10.892 10.225 ( 9.176 8.608 -0.000) 12.582 11.509 ( 6.839 12.244 0.000) 14.025 11.606 ( 9.180 15.300 -0.000) 17.843 15.004 ( -1.964 10.976 0.000) 11.150 15.203 ( -4.776 12.706 0.000) 13.574 17.927 ( 25.925 19.714 0.000) 32.569 20.563 ( 51.042 30.362 0.000) 59.390 24.408 ( 0.029 0.235 0.000) 0.237 ======================= Grid point 567 (100/112) ======================= q-point: ( 0.33 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.918 ( 4.037 17.874 0.000) 18.324 2.146 ( 24.755 -1.108 0.000) 24.779 2.541 ( -2.011 0.187 0.000) 2.020 2.646 ( 6.341 4.491 0.000) 7.770 2.698 ( 5.985 4.031 -0.000) 7.216 3.486 ( 6.261 1.766 0.000) 6.505 3.829 ( -7.554 -2.936 0.000) 8.105 3.954 ( 3.534 30.405 0.000) 30.609 4.158 ( 4.946 18.066 0.000) 18.731 4.675 ( 4.402 9.174 0.000) 10.176 5.319 ( 29.632 -0.463 -0.000) 29.636 5.391 ( 1.800 10.256 0.000) 10.413 6.679 ( 11.881 -8.788 0.000) 14.777 6.992 ( 12.558 -8.829 0.000) 15.351 7.931 ( 13.960 -29.841 0.000) 32.945 7.971 ( 12.363 -27.719 0.000) 30.351 8.717 ( -3.143 -12.247 0.000) 12.644 9.362 ( -16.975 -12.163 0.000) 20.883 9.424 ( 5.095 5.421 0.000) 7.439 10.350 ( 3.715 0.950 -0.000) 3.835 11.660 ( 7.196 16.758 0.000) 18.238 11.804 ( 9.174 20.111 0.000) 22.104 14.945 ( -3.377 18.022 0.000) 18.336 15.066 ( -7.535 18.161 0.000) 19.662 18.353 ( 15.134 14.629 0.000) 21.049 21.506 ( 38.703 19.559 0.000) 43.364 24.443 ( 2.904 3.691 0.000) 4.696 ======================= Grid point 569 (101/112) ======================= q-point: ( 0.42 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.978 ( 1.907 16.888 0.000) 16.996 2.494 ( -1.854 1.491 -0.000) 2.379 2.574 ( 14.219 -0.132 0.000) 14.220 2.753 ( 3.515 5.297 0.000) 6.357 2.824 ( 7.523 3.217 0.000) 8.182 3.582 ( 3.029 2.440 0.000) 3.890 3.630 ( -10.425 -4.929 0.000) 11.531 4.012 ( 1.978 31.511 0.000) 31.573 4.289 ( 6.446 15.089 0.000) 16.408 4.720 ( 0.220 12.699 0.000) 12.701 5.417 ( 0.750 11.766 0.000) 11.790 5.820 ( 17.502 -4.994 -0.000) 18.201 6.869 ( 6.160 -13.519 0.000) 14.856 7.283 ( 14.183 -16.291 0.000) 21.600 8.166 ( 5.164 -25.742 0.000) 26.255 8.206 ( 11.431 -27.647 0.000) 29.917 8.651 ( -3.174 -21.801 -0.000) 22.031 9.023 ( -13.762 -20.161 0.000) 24.410 9.505 ( 2.541 6.116 0.000) 6.623 10.401 ( 1.481 -3.941 0.000) 4.210 11.785 ( 4.479 18.132 0.000) 18.677 11.961 ( 5.556 21.216 0.000) 21.932 14.881 ( -2.490 22.666 0.000) 22.802 14.924 ( -5.456 20.856 0.000) 21.558 18.568 ( 6.206 12.839 0.000) 14.260 22.126 ( 20.570 14.690 0.000) 25.277 24.505 ( 2.560 6.056 0.000) 6.575 ======================= Grid point 571 (102/112) ======================= q-point: (-0.50 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.998 ( 0.000 16.237 0.000) 16.237 2.474 ( 0.000 2.271 0.000) 2.271 2.699 ( 0.000 0.241 0.000) 0.241 2.789 ( 0.000 5.332 0.000) 5.332 2.960 ( 0.000 6.254 0.000) 6.254 3.485 ( 0.000 -8.901 0.000) 8.901 3.613 ( 0.000 3.138 0.000) 3.138 4.033 ( 0.000 31.629 -0.000) 31.629 4.368 ( 0.000 13.220 0.000) 13.220 4.713 ( 0.000 15.052 0.000) 15.052 5.425 ( 0.000 12.239 0.000) 12.239 6.006 ( 0.000 -6.741 -0.000) 6.741 6.932 ( 0.000 -15.848 0.000) 15.848 7.467 ( 0.000 -22.050 0.000) 22.050 8.193 ( 0.000 -15.682 0.000) 15.682 8.343 ( 0.000 -18.596 0.000) 18.596 8.605 ( 0.000 -32.692 0.000) 32.692 8.873 ( 0.000 -28.677 0.000) 28.677 9.530 ( 0.000 6.700 0.000) 6.700 10.416 ( 0.000 -5.748 0.000) 5.748 11.833 ( 0.000 18.331 -0.000) 18.331 12.021 ( 0.000 21.277 0.000) 21.277 14.853 ( 0.000 24.335 -0.000) 24.335 14.864 ( 0.000 21.711 0.000) 21.711 18.629 ( 0.000 12.440 0.000) 12.440 22.340 ( 0.000 13.287 0.000) 13.287 24.533 ( 0.000 6.912 -0.000) 6.912 ======================= Grid point 591 (103/112) ======================= q-point: ( 0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.806 ( 15.725 15.725 0.000) 22.238 2.121 ( 12.424 12.424 0.000) 17.570 2.574 ( 7.150 7.150 -0.000) 10.112 2.588 ( -1.000 -1.000 0.000) 1.415 2.676 ( 5.003 5.003 -0.000) 7.076 3.417 ( 4.778 4.778 0.000) 6.757 3.865 ( -3.371 -3.371 0.000) 4.767 4.333 ( 15.810 15.810 0.000) 22.359 4.368 ( 7.310 7.310 0.000) 10.338 4.689 ( 8.102 8.102 0.000) 11.458 4.911 ( 19.885 19.885 -0.000) 28.121 5.548 ( 11.219 11.219 0.000) 15.866 6.392 ( 2.063 2.063 0.000) 2.917 6.755 ( -0.290 -0.290 0.000) 0.410 7.408 ( -6.372 -6.372 0.000) 9.011 7.490 ( -4.999 -4.999 0.000) 7.070 8.634 ( -7.403 -7.403 0.000) 10.470 9.418 ( 5.528 5.528 0.000) 7.818 9.423 ( -15.930 -15.930 0.000) 22.529 10.317 ( 1.207 1.207 -0.000) 1.706 11.767 ( 11.980 11.980 0.000) 16.942 11.923 ( 14.466 14.466 0.000) 20.459 15.188 ( 6.554 6.554 0.000) 9.269 15.366 ( 2.975 2.975 0.000) 4.207 18.342 ( 18.940 18.940 0.000) 26.786 21.276 ( 36.586 36.586 0.000) 51.741 24.450 ( 3.946 3.946 0.000) 5.581 ======================= Grid point 593 (104/112) ======================= q-point: ( 0.33 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.202 ( 20.892 6.663 0.000) 21.929 2.299 ( 5.291 17.497 0.000) 18.280 2.565 ( -0.974 2.225 0.000) 2.429 2.739 ( 7.562 4.435 0.000) 8.767 2.766 ( 3.873 2.771 -0.000) 4.763 3.517 ( 4.566 1.699 0.000) 4.872 3.741 ( -8.732 -5.757 0.000) 10.459 4.491 ( 5.900 13.799 0.000) 15.008 4.564 ( 8.428 25.400 0.000) 26.762 4.855 ( 7.215 8.184 0.000) 10.910 5.371 ( 21.259 6.971 -0.000) 22.373 5.714 ( 4.549 19.145 0.000) 19.678 6.467 ( 3.131 -11.777 0.000) 12.186 6.777 ( 2.312 -12.369 0.000) 12.583 7.429 ( 8.500 -17.125 0.000) 19.119 7.513 ( 6.901 -14.782 0.000) 16.314 8.473 ( -8.371 -11.400 0.000) 14.144 9.039 ( -20.357 -18.036 0.000) 27.197 9.531 ( 5.132 4.971 0.000) 7.144 10.306 ( -1.695 -4.309 0.000) 4.631 11.986 ( 8.899 14.026 0.000) 16.611 12.185 ( 10.569 16.190 0.000) 19.334 15.280 ( 2.620 13.590 0.000) 13.841 15.352 ( -3.330 8.692 0.000) 9.308 18.668 ( 12.158 14.819 0.000) 19.168 21.994 ( 31.028 26.468 0.000) 40.784 24.559 ( 5.999 7.441 0.000) 9.558 ======================= Grid point 595 (105/112) ======================= q-point: ( 0.42 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.368 ( 1.854 19.407 0.000) 19.495 2.548 ( -0.672 3.641 0.000) 3.702 2.594 ( 14.233 2.359 -0.000) 14.427 2.859 ( 3.794 4.783 0.000) 6.105 2.861 ( 6.942 0.848 -0.000) 6.993 3.517 ( -12.266 -6.172 0.000) 13.731 3.594 ( 2.704 0.269 0.000) 2.717 4.614 ( 5.275 15.803 0.000) 16.660 4.705 ( 5.020 31.861 0.000) 32.254 4.970 ( 3.687 11.042 0.000) 11.641 5.715 ( 11.128 -4.287 -0.000) 11.925 5.769 ( 1.403 20.898 0.000) 20.945 6.484 ( -0.808 -23.429 0.000) 23.443 6.853 ( 4.766 -24.829 0.000) 25.282 7.703 ( 15.802 -18.609 0.000) 24.413 7.726 ( 11.882 -14.883 0.000) 19.044 8.280 ( -10.506 -15.077 -0.000) 18.377 8.617 ( -19.239 -18.768 0.000) 26.877 9.620 ( 3.191 5.084 0.000) 6.002 10.267 ( -1.669 -8.015 0.000) 8.187 12.128 ( 4.725 14.433 0.000) 15.187 12.354 ( 5.594 16.391 0.000) 17.319 15.270 ( -3.669 11.571 0.000) 12.139 15.311 ( 0.607 17.824 0.000) 17.834 18.846 ( 5.281 13.168 0.000) 14.188 22.504 ( 17.336 21.128 0.000) 27.330 24.672 ( 4.313 9.902 0.000) 10.800 ======================= Grid point 597 (106/112) ======================= q-point: (-0.50 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.386 ( 0.000 20.022 0.000) 20.022 2.540 ( 0.000 4.019 0.000) 4.019 2.721 ( 0.000 2.015 0.000) 2.015 2.897 ( 0.000 4.954 0.000) 4.954 3.024 ( 0.000 0.287 0.000) 0.287 3.321 ( 0.000 -7.066 0.000) 7.066 3.623 ( 0.000 -0.110 0.000) 0.110 4.675 ( 0.000 15.828 0.000) 15.828 4.759 ( 0.000 34.955 0.000) 34.955 5.007 ( 0.000 12.957 0.000) 12.957 5.783 ( 0.000 21.270 0.000) 21.270 5.827 ( 0.000 -10.638 -0.000) 10.638 6.470 ( 0.000 -28.264 0.000) 28.264 6.920 ( 0.000 -29.144 0.000) 29.144 7.897 ( 0.000 -11.816 0.000) 11.816 7.988 ( 0.000 -15.375 0.000) 15.375 8.059 ( 0.000 -19.524 -0.000) 19.524 8.361 ( 0.000 -20.448 0.000) 20.448 9.654 ( 0.000 5.400 0.000) 5.400 10.248 ( 0.000 -9.493 0.000) 9.493 12.177 ( 0.000 14.416 -0.000) 14.416 12.412 ( 0.000 16.305 0.000) 16.305 15.228 ( 0.000 12.412 0.000) 12.412 15.315 ( 0.000 19.209 0.000) 19.209 18.899 ( 0.000 12.780 0.000) 12.780 22.687 ( 0.000 19.495 0.000) 19.495 24.719 ( 0.000 10.799 -0.000) 10.799 ======================= Grid point 619 (107/112) ======================= q-point: ( 0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.409 ( 12.622 12.622 0.000) 17.850 2.557 ( 5.601 5.601 0.000) 7.921 2.651 ( 6.495 6.495 0.000) 9.185 2.817 ( 2.226 2.226 0.000) 3.147 2.838 ( 5.440 5.440 -0.000) 7.693 3.563 ( 2.678 2.678 0.000) 3.787 3.586 ( -9.087 -9.087 -0.000) 12.851 4.746 ( 11.104 11.104 0.000) 15.704 4.946 ( 13.089 13.089 -0.000) 18.511 5.019 ( 7.678 7.678 0.000) 10.858 5.608 ( 12.695 12.695 -0.000) 17.954 6.064 ( 11.861 11.861 0.000) 16.775 6.199 ( -13.209 -13.209 0.000) 18.680 6.486 ( -14.058 -14.058 0.000) 19.881 7.273 ( 2.360 2.360 0.000) 3.338 7.400 ( 3.139 3.139 0.000) 4.439 8.240 ( -11.161 -11.161 -0.000) 15.783 8.645 ( -19.518 -19.518 0.000) 27.603 9.631 ( 4.652 4.652 0.000) 6.578 10.200 ( -5.405 -5.405 0.000) 7.644 12.229 ( 9.395 9.395 0.000) 13.286 12.466 ( 10.882 10.882 0.000) 15.390 15.435 ( 0.189 0.189 0.000) 0.268 15.497 ( 7.445 7.445 0.000) 10.528 18.931 ( 10.125 10.125 0.000) 14.319 22.538 ( 24.476 24.476 0.000) 34.614 24.734 ( 8.836 8.836 0.000) 12.496 ======================= Grid point 621 (108/112) ======================= q-point: ( 0.42 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.615 ( 1.482 4.108 0.000) 4.367 2.676 ( 11.116 5.521 0.000) 12.411 2.748 ( 2.535 14.630 -0.000) 14.848 2.873 ( 4.328 0.470 0.000) 4.353 2.947 ( 4.059 3.679 -0.000) 5.478 3.373 ( -11.228 -7.686 0.000) 13.607 3.616 ( 2.137 2.080 0.000) 2.982 4.938 ( 6.876 15.302 0.000) 16.775 5.166 ( 6.044 7.673 0.000) 9.767 5.195 ( 11.938 12.444 -0.000) 17.245 5.714 ( -4.734 6.244 -0.000) 7.836 5.947 ( -9.408 -24.056 0.000) 25.830 6.203 ( 2.274 16.375 0.000) 16.532 6.320 ( -0.314 -24.657 0.000) 24.659 7.463 ( 13.308 -4.843 0.000) 14.162 7.566 ( 10.765 -1.227 0.000) 10.834 8.006 ( -11.666 -11.626 -0.000) 16.470 8.257 ( -17.201 -15.755 0.000) 23.326 9.717 ( 3.379 4.274 0.000) 5.449 10.099 ( -3.926 -7.631 0.000) 8.582 12.374 ( 4.666 9.346 0.000) 10.446 12.635 ( 5.458 10.773 0.000) 12.076 15.404 ( -2.201 2.065 0.000) 3.018 15.600 ( 2.899 10.213 0.000) 10.616 19.083 ( 4.617 9.259 0.000) 10.347 22.950 ( 14.305 20.535 0.000) 25.026 24.894 ( 5.928 10.836 0.000) 12.352 ======================= Grid point 623 (109/112) ======================= q-point: (-0.50 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.630 ( 0.000 4.372 0.000) 4.372 2.772 ( 0.000 16.028 0.000) 16.028 2.781 ( 0.000 3.643 0.000) 3.643 2.989 ( 0.000 3.804 0.000) 3.804 3.000 ( 0.000 -2.005 0.000) 2.005 3.187 ( 0.000 -5.909 0.000) 5.909 3.640 ( 0.000 2.125 0.000) 2.125 5.012 ( 0.000 16.497 0.000) 16.497 5.235 ( 0.000 8.632 0.000) 8.632 5.393 ( 0.000 24.896 -0.000) 24.896 5.563 ( -0.000 -14.709 -0.000) 14.709 5.843 ( 0.000 -29.576 0.000) 29.576 6.219 ( 0.000 18.353 0.000) 18.353 6.351 ( 0.000 -23.739 0.000) 23.739 7.723 ( 0.000 -9.639 -0.000) 9.639 7.735 ( 0.000 -3.566 0.000) 3.566 7.772 ( -0.000 -9.262 0.000) 9.262 8.020 ( -0.000 -12.777 0.000) 12.777 9.755 ( 0.000 4.374 0.000) 4.374 10.055 ( 0.000 -8.581 0.000) 8.581 12.422 ( 0.000 9.259 -0.000) 9.259 12.691 ( 0.000 10.674 0.000) 10.674 15.376 ( 0.000 2.603 0.000) 2.603 15.629 ( 0.000 11.072 0.000) 11.072 19.129 ( 0.000 9.059 0.000) 9.059 23.102 ( 0.000 19.261 0.000) 19.261 24.958 ( 0.000 11.563 0.000) 11.563 ======================= Grid point 647 (110/112) ======================= q-point: ( 0.42 0.42 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.683 ( 2.337 2.337 0.000) 3.305 2.810 ( 6.491 6.491 0.000) 9.180 2.887 ( 1.381 1.381 -0.000) 1.952 2.963 ( 5.741 5.741 0.000) 8.119 3.015 ( 3.035 3.035 -0.000) 4.292 3.206 ( -8.238 -8.238 0.000) 11.650 3.674 ( 2.933 2.933 0.000) 4.148 5.219 ( 10.528 10.528 0.000) 14.889 5.269 ( 1.406 1.406 0.000) 1.988 5.276 ( -0.580 -0.580 -0.000) 0.820 5.535 ( -12.389 -12.389 0.000) 17.521 5.898 ( 1.367 1.367 -0.000) 1.933 5.910 ( -7.246 -7.246 0.000) 10.247 6.430 ( 5.026 5.026 0.000) 7.108 7.480 ( 5.311 5.311 0.000) 7.511 7.628 ( 5.726 5.726 0.000) 8.097 7.794 ( -8.927 -8.927 -0.000) 12.625 7.976 ( -11.076 -11.076 0.000) 15.664 9.793 ( 3.005 3.005 0.000) 4.250 9.967 ( -4.837 -4.837 0.000) 6.841 12.517 ( 4.512 4.512 0.000) 6.382 12.801 ( 5.300 5.300 0.000) 7.495 15.399 ( -1.434 -1.434 0.000) 2.028 15.745 ( 4.137 4.137 0.000) 5.851 19.223 ( 4.347 4.347 0.000) 6.147 23.301 ( 12.349 12.349 0.000) 17.464 25.087 ( 7.059 7.059 0.000) 9.983 ======================= Grid point 649 (111/112) ======================= q-point: (-0.50 0.42 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.707 ( 0.000 2.773 0.000) 2.773 2.866 ( 0.000 4.419 0.000) 4.419 2.960 ( 0.000 -1.537 0.000) 1.537 3.013 ( 0.000 7.028 -0.000) 7.028 3.054 ( 0.000 2.400 0.000) 2.400 3.073 ( -0.000 -5.121 -0.000) 5.121 3.709 ( 0.000 3.905 0.000) 3.905 5.240 ( 0.000 -13.381 -0.000) 13.381 5.260 ( 0.000 -12.656 0.000) 12.656 5.328 ( 0.000 12.859 0.000) 12.859 5.455 ( 0.000 -0.951 0.000) 0.951 5.763 ( 0.000 11.052 -0.000) 11.052 5.987 ( 0.000 -11.295 0.000) 11.295 6.467 ( -0.000 5.334 0.000) 5.334 7.608 ( 0.000 -1.757 0.000) 1.757 7.641 ( -0.000 -3.858 0.000) 3.858 7.731 ( 0.000 1.949 0.000) 1.949 7.825 ( -0.000 -6.218 0.000) 6.218 9.830 ( 0.000 2.696 0.000) 2.696 9.912 ( 0.000 -4.939 0.000) 4.939 12.563 ( 0.000 4.435 0.000) 4.435 12.855 ( 0.000 5.228 0.000) 5.228 15.379 ( 0.000 -1.227 -0.000) 1.227 15.785 ( 0.000 4.502 0.000) 4.502 19.267 ( 0.000 4.292 0.000) 4.292 23.432 ( 0.000 11.695 0.000) 11.695 25.163 ( 0.000 7.468 0.000) 7.468 ======================= Grid point 687 (112/112) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.737 ( 0.000 0.000 0.000) 0.000 2.943 ( 0.000 0.000 0.000) 0.000 2.943 ( 0.000 0.000 0.000) 0.000 2.990 ( 0.000 0.000 0.000) 0.000 3.080 ( 0.000 0.000 -0.000) 0.000 3.080 ( 0.000 0.000 0.000) 0.000 3.758 ( 0.000 0.000 0.000) 0.000 5.062 ( 0.000 0.000 -0.000) 0.000 5.117 ( 0.000 0.000 0.000) 0.000 5.477 ( 0.000 0.000 0.000) 0.000 5.477 ( 0.000 0.000 0.000) 0.000 5.873 ( 0.000 0.000 0.000) 0.000 5.873 ( 0.000 0.000 -0.000) 0.000 6.502 ( -0.000 -0.000 0.000) 0.000 7.602 ( 0.000 0.000 0.000) 0.000 7.602 ( 0.000 0.000 0.000) 0.000 7.760 ( 0.000 0.000 0.000) 0.000 7.760 ( 0.000 0.000 0.000) 0.000 9.859 ( 0.000 0.000 0.000) 0.000 9.859 ( 0.000 0.000 0.000) 0.000 12.609 ( 0.000 0.000 0.000) 0.000 12.909 ( 0.000 0.000 0.000) 0.000 15.361 ( 0.000 0.000 -0.000) 0.000 15.830 ( 0.000 0.000 0.000) 0.000 19.311 ( 0.000 0.000 0.000) 0.000 23.557 ( 0.000 0.000 0.000) 0.000 25.244 ( 0.000 0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/23328 10.0 476.219 476.219 547.934 -0.000 -0.000 0.000 3/23328 20.0 198.295 198.295 88.955 -0.000 -0.000 0.000 3/23328 30.0 93.221 93.221 34.028 -0.000 -0.000 0.000 3/23328 40.0 59.522 59.522 20.122 -0.000 -0.000 0.000 3/23328 50.0 43.822 43.822 14.159 -0.000 -0.000 0.000 3/23328 60.0 34.834 34.834 10.851 -0.000 -0.000 0.000 3/23328 70.0 29.040 29.040 8.762 -0.000 -0.000 0.000 3/23328 80.0 25.008 25.008 7.337 -0.000 -0.000 0.000 3/23328 90.0 22.043 22.043 6.311 -0.000 0.000 0.000 3/23328 100.0 19.767 19.767 5.542 -0.000 0.000 0.000 3/23328 110.0 17.960 17.960 4.947 -0.000 0.000 0.000 3/23328 120.0 16.484 16.484 4.475 -0.000 0.000 0.000 3/23328 130.0 15.251 15.251 4.090 -0.000 0.000 0.000 3/23328 140.0 14.203 14.203 3.772 -0.000 0.000 0.000 3/23328 150.0 13.297 13.297 3.505 -0.000 0.000 0.000 3/23328 160.0 12.506 12.506 3.276 -0.000 0.000 0.000 3/23328 170.0 11.807 11.807 3.079 -0.000 0.000 0.000 3/23328 180.0 11.184 11.184 2.906 -0.000 0.000 0.000 3/23328 190.0 10.625 10.625 2.754 -0.000 0.000 0.000 3/23328 200.0 10.120 10.120 2.619 -0.000 0.000 0.000 3/23328 210.0 9.662 9.662 2.497 -0.000 0.000 0.000 3/23328 220.0 9.244 9.244 2.388 -0.000 0.000 0.000 3/23328 230.0 8.861 8.861 2.288 -0.000 0.000 0.000 3/23328 240.0 8.508 8.508 2.197 -0.000 0.000 0.000 3/23328 250.0 8.182 8.182 2.114 -0.000 0.000 0.000 3/23328 260.0 7.881 7.881 2.037 -0.000 0.000 0.000 3/23328 270.0 7.600 7.600 1.966 -0.000 0.000 0.000 3/23328 280.0 7.339 7.339 1.900 -0.000 0.000 0.000 3/23328 290.0 7.096 7.096 1.838 -0.000 0.000 0.000 3/23328 300.0 6.868 6.868 1.781 -0.000 0.000 0.000 3/23328 310.0 6.654 6.654 1.727 -0.000 0.000 0.000 3/23328 320.0 6.453 6.453 1.676 -0.000 0.000 0.000 3/23328 330.0 6.263 6.263 1.629 -0.000 0.000 0.000 3/23328 340.0 6.085 6.085 1.584 -0.000 0.000 0.000 3/23328 350.0 5.916 5.916 1.541 -0.000 0.000 0.000 3/23328 360.0 5.756 5.756 1.501 -0.000 0.000 0.000 3/23328 370.0 5.605 5.605 1.463 -0.000 0.000 0.000 3/23328 380.0 5.461 5.461 1.427 -0.000 0.000 0.000 3/23328 390.0 5.325 5.325 1.393 -0.000 0.000 0.000 3/23328 400.0 5.195 5.195 1.360 -0.000 0.000 0.000 3/23328 410.0 5.071 5.071 1.328 -0.000 0.000 0.000 3/23328 420.0 4.953 4.953 1.299 -0.000 0.000 0.000 3/23328 430.0 4.841 4.841 1.270 -0.000 0.000 0.000 3/23328 440.0 4.733 4.733 1.243 -0.000 0.000 0.000 3/23328 450.0 4.630 4.630 1.217 -0.000 0.000 0.000 3/23328 460.0 4.531 4.531 1.191 -0.000 0.000 0.000 3/23328 470.0 4.437 4.437 1.167 -0.000 0.000 0.000 3/23328 480.0 4.346 4.346 1.144 -0.000 0.000 0.000 3/23328 490.0 4.259 4.259 1.122 -0.000 0.000 0.000 3/23328 500.0 4.175 4.175 1.101 -0.000 0.000 0.000 3/23328 510.0 4.095 4.095 1.080 -0.000 0.000 0.000 3/23328 520.0 4.017 4.017 1.060 -0.000 0.000 0.000 3/23328 530.0 3.943 3.943 1.041 -0.000 0.000 0.000 3/23328 540.0 3.871 3.871 1.023 -0.000 0.000 0.000 3/23328 550.0 3.802 3.802 1.005 -0.000 0.000 0.000 3/23328 560.0 3.735 3.735 0.988 -0.000 0.000 0.000 3/23328 570.0 3.670 3.670 0.971 -0.000 0.000 0.000 3/23328 580.0 3.608 3.608 0.955 -0.000 0.000 0.000 3/23328 590.0 3.548 3.548 0.939 -0.000 0.000 0.000 3/23328 600.0 3.489 3.489 0.924 -0.000 0.000 0.000 3/23328 610.0 3.433 3.433 0.910 -0.000 0.000 0.000 3/23328 620.0 3.378 3.378 0.895 -0.000 0.000 0.000 3/23328 630.0 3.325 3.325 0.882 -0.000 0.000 0.000 3/23328 640.0 3.274 3.274 0.868 -0.000 0.000 0.000 3/23328 650.0 3.224 3.224 0.855 -0.000 0.000 0.000 3/23328 660.0 3.176 3.176 0.843 -0.000 0.000 0.000 3/23328 670.0 3.129 3.129 0.831 -0.000 0.000 0.000 3/23328 680.0 3.083 3.083 0.819 -0.000 0.000 0.000 3/23328 690.0 3.039 3.039 0.807 -0.000 0.000 0.000 3/23328 700.0 2.996 2.996 0.796 -0.000 0.000 0.000 3/23328 710.0 2.954 2.954 0.785 -0.000 0.000 0.000 3/23328 720.0 2.914 2.914 0.775 -0.000 0.000 0.000 3/23328 730.0 2.874 2.874 0.764 -0.000 0.000 0.000 3/23328 740.0 2.836 2.836 0.754 -0.000 0.000 0.000 3/23328 750.0 2.798 2.798 0.745 -0.000 0.000 0.000 3/23328 760.0 2.762 2.762 0.735 -0.000 0.000 0.000 3/23328 770.0 2.726 2.726 0.726 -0.000 0.000 0.000 3/23328 780.0 2.692 2.692 0.717 -0.000 0.000 0.000 3/23328 790.0 2.658 2.658 0.708 -0.000 0.000 0.000 3/23328 800.0 2.625 2.625 0.699 -0.000 0.000 0.000 3/23328 810.0 2.593 2.593 0.691 -0.000 0.000 0.000 3/23328 820.0 2.561 2.561 0.682 -0.000 0.000 0.000 3/23328 830.0 2.531 2.531 0.674 -0.000 0.000 0.000 3/23328 840.0 2.501 2.501 0.667 -0.000 0.000 0.000 3/23328 850.0 2.472 2.472 0.659 -0.000 0.000 0.000 3/23328 860.0 2.443 2.443 0.651 -0.000 0.000 0.000 3/23328 870.0 2.415 2.415 0.644 -0.000 0.000 0.000 3/23328 880.0 2.388 2.388 0.637 -0.000 0.000 0.000 3/23328 890.0 2.361 2.361 0.630 -0.000 0.000 0.000 3/23328 900.0 2.335 2.335 0.623 -0.000 0.000 0.000 3/23328 910.0 2.310 2.310 0.616 -0.000 0.000 0.000 3/23328 920.0 2.285 2.285 0.610 -0.000 0.000 0.000 3/23328 930.0 2.260 2.260 0.603 -0.000 0.000 0.000 3/23328 940.0 2.237 2.237 0.597 -0.000 0.000 0.000 3/23328 950.0 2.213 2.213 0.591 -0.000 0.000 0.000 3/23328 960.0 2.190 2.190 0.585 -0.000 0.000 0.000 3/23328 970.0 2.168 2.168 0.579 -0.000 0.000 0.000 3/23328 980.0 2.146 2.146 0.573 -0.000 0.000 0.000 3/23328 990.0 2.124 2.124 0.567 -0.000 0.000 0.000 3/23328 1000.0 2.103 2.103 0.562 -0.000 0.000 0.000 3/23328 Thermal conductivity related properties were written into "kappa-m12126.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 04:25:29]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|