----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 23:20:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) Number of symmetry operations in supercell: 216 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.255649706722011 0.000000000000000 0.000000000000000 b -1.627824853361005 2.819475351844619 0.000000000000000 c 0.000000000000000 0.000000000000000 11.905819460000000 Atomic positions (fractional): *1 Al 0.66666666666667 0.33333333333333 0.25000000000000 26.982 2 Al 0.33333333333333 0.66666666666667 0.75000000000000 26.982 *3 In 0.00000000000000 0.00000000000000 0.00000000000000 114.818 4 In 0.00000000000000 0.00000000000000 0.50000000000000 114.818 *5 O 0.00000000000000 0.00000000000000 0.25000000000000 15.999 6 O 0.00000000000000 0.00000000000000 0.75000000000000 15.999 *7 O 0.66666666666667 0.33333333333333 0.40824554398104 15.999 8 O 0.66666666666667 0.33333333333333 0.09175445601896 15.999 9 O 0.33333333333333 0.66666666666667 0.59175445601896 15.999 10 O 0.33333333333333 0.66666666666667 0.90824554398104 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.255649706722011 0.000000000000000 0.000000000000000 b -1.627824853361005 2.819475351844619 0.000000000000000 c 0.000000000000000 0.000000000000000 11.905819460000000 Atomic positions (fractional): *1 Al 0.66666666666667 0.33333333333333 0.25000000000000 26.982 > 1 2 Al 0.33333333333333 0.66666666666667 0.75000000000000 26.982 > 2 *3 In 0.00000000000000 0.00000000000000 0.00000000000000 114.818 > 3 4 In 0.00000000000000 0.00000000000000 0.50000000000000 114.818 > 4 *5 O 0.00000000000000 0.00000000000000 0.25000000000000 15.999 > 5 6 O 0.00000000000000 0.00000000000000 0.75000000000000 15.999 > 6 *7 O 0.66666666666667 0.33333333333333 0.40824554398104 15.999 > 7 8 O 0.66666666666667 0.33333333333333 0.09175445601896 15.999 > 8 9 O 0.33333333333333 0.66666666666667 0.59175445601896 15.999 > 9 10 O 0.33333333333333 0.66666666666667 0.90824554398104 15.999 > 10 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.766949120166034 0.000000000000000 0.000000000000000 b -4.883474560083014 8.458426055533856 0.000000000000000 c 0.000000000000000 0.000000000000000 11.905819460000000 Atomic positions (fractional): *1 Al 0.22222222222222 0.11111111111111 0.25000000000000 26.982 > 1 2 Al 0.55555555555556 0.11111111111111 0.25000000000000 26.982 > 1 3 Al 0.88888888888889 0.11111111111111 0.25000000000000 26.982 > 1 4 Al 0.22222222222222 0.44444444444444 0.25000000000000 26.982 > 1 5 Al 0.55555555555556 0.44444444444444 0.25000000000000 26.982 > 1 6 Al 0.88888888888889 0.44444444444444 0.25000000000000 26.982 > 1 7 Al 0.22222222222222 0.77777777777778 0.25000000000000 26.982 > 1 8 Al 0.55555555555556 0.77777777777778 0.25000000000000 26.982 > 1 9 Al 0.88888888888889 0.77777777777778 0.25000000000000 26.982 > 1 10 Al 0.11111111111111 0.22222222222222 0.75000000000000 26.982 > 2 11 Al 0.44444444444444 0.22222222222222 0.75000000000000 26.982 > 2 12 Al 0.77777777777778 0.22222222222222 0.75000000000000 26.982 > 2 13 Al 0.11111111111111 0.55555555555556 0.75000000000000 26.982 > 2 14 Al 0.44444444444444 0.55555555555556 0.75000000000000 26.982 > 2 15 Al 0.77777777777778 0.55555555555556 0.75000000000000 26.982 > 2 16 Al 0.11111111111111 0.88888888888889 0.75000000000000 26.982 > 2 17 Al 0.44444444444444 0.88888888888889 0.75000000000000 26.982 > 2 18 Al 0.77777777777778 0.88888888888889 0.75000000000000 26.982 > 2 *19 In 0.00000000000000 0.00000000000000 0.00000000000000 114.818 > 3 20 In 0.33333333333333 0.00000000000000 0.00000000000000 114.818 > 3 21 In 0.66666666666667 0.00000000000000 0.00000000000000 114.818 > 3 22 In 0.00000000000000 0.33333333333333 0.00000000000000 114.818 > 3 23 In 0.33333333333333 0.33333333333333 0.00000000000000 114.818 > 3 24 In 0.66666666666667 0.33333333333333 0.00000000000000 114.818 > 3 25 In 0.00000000000000 0.66666666666667 0.00000000000000 114.818 > 3 26 In 0.33333333333333 0.66666666666667 0.00000000000000 114.818 > 3 27 In 0.66666666666667 0.66666666666667 0.00000000000000 114.818 > 3 28 In 0.00000000000000 0.00000000000000 0.50000000000000 114.818 > 4 29 In 0.33333333333333 0.00000000000000 0.50000000000000 114.818 > 4 30 In 0.66666666666667 0.00000000000000 0.50000000000000 114.818 > 4 31 In 0.00000000000000 0.33333333333333 0.50000000000000 114.818 > 4 32 In 0.33333333333333 0.33333333333333 0.50000000000000 114.818 > 4 33 In 0.66666666666667 0.33333333333333 0.50000000000000 114.818 > 4 34 In 0.00000000000000 0.66666666666667 0.50000000000000 114.818 > 4 35 In 0.33333333333333 0.66666666666667 0.50000000000000 114.818 > 4 36 In 0.66666666666667 0.66666666666667 0.50000000000000 114.818 > 4 *37 O 0.00000000000000 0.00000000000000 0.25000000000000 15.999 > 5 38 O 0.33333333333333 0.00000000000000 0.25000000000000 15.999 > 5 39 O 0.66666666666667 0.00000000000000 0.25000000000000 15.999 > 5 40 O 0.00000000000000 0.33333333333333 0.25000000000000 15.999 > 5 41 O 0.33333333333333 0.33333333333333 0.25000000000000 15.999 > 5 42 O 0.66666666666667 0.33333333333333 0.25000000000000 15.999 > 5 43 O 0.00000000000000 0.66666666666667 0.25000000000000 15.999 > 5 44 O 0.33333333333333 0.66666666666667 0.25000000000000 15.999 > 5 45 O 0.66666666666667 0.66666666666667 0.25000000000000 15.999 > 5 46 O 0.00000000000000 0.00000000000000 0.75000000000000 15.999 > 6 47 O 0.33333333333333 0.00000000000000 0.75000000000000 15.999 > 6 48 O 0.66666666666667 0.00000000000000 0.75000000000000 15.999 > 6 49 O 0.00000000000000 0.33333333333333 0.75000000000000 15.999 > 6 50 O 0.33333333333333 0.33333333333333 0.75000000000000 15.999 > 6 51 O 0.66666666666667 0.33333333333333 0.75000000000000 15.999 > 6 52 O 0.00000000000000 0.66666666666667 0.75000000000000 15.999 > 6 53 O 0.33333333333333 0.66666666666667 0.75000000000000 15.999 > 6 54 O 0.66666666666667 0.66666666666667 0.75000000000000 15.999 > 6 *55 O 0.22222222222222 0.11111111111111 0.40824554398104 15.999 > 7 56 O 0.55555555555556 0.11111111111111 0.40824554398104 15.999 > 7 57 O 0.88888888888889 0.11111111111111 0.40824554398104 15.999 > 7 58 O 0.22222222222222 0.44444444444444 0.40824554398104 15.999 > 7 59 O 0.55555555555556 0.44444444444444 0.40824554398104 15.999 > 7 60 O 0.88888888888889 0.44444444444444 0.40824554398104 15.999 > 7 61 O 0.22222222222222 0.77777777777778 0.40824554398104 15.999 > 7 62 O 0.55555555555556 0.77777777777778 0.40824554398104 15.999 > 7 63 O 0.88888888888889 0.77777777777778 0.40824554398104 15.999 > 7 64 O 0.22222222222222 0.11111111111111 0.09175445601896 15.999 > 8 65 O 0.55555555555556 0.11111111111111 0.09175445601896 15.999 > 8 66 O 0.88888888888889 0.11111111111111 0.09175445601896 15.999 > 8 67 O 0.22222222222222 0.44444444444444 0.09175445601896 15.999 > 8 68 O 0.55555555555556 0.44444444444444 0.09175445601896 15.999 > 8 69 O 0.88888888888889 0.44444444444444 0.09175445601896 15.999 > 8 70 O 0.22222222222222 0.77777777777778 0.09175445601896 15.999 > 8 71 O 0.55555555555556 0.77777777777778 0.09175445601896 15.999 > 8 72 O 0.88888888888889 0.77777777777778 0.09175445601896 15.999 > 8 73 O 0.11111111111111 0.22222222222222 0.59175445601896 15.999 > 9 74 O 0.44444444444444 0.22222222222222 0.59175445601896 15.999 > 9 75 O 0.77777777777778 0.22222222222222 0.59175445601896 15.999 > 9 76 O 0.11111111111111 0.55555555555556 0.59175445601896 15.999 > 9 77 O 0.44444444444444 0.55555555555556 0.59175445601896 15.999 > 9 78 O 0.77777777777778 0.55555555555556 0.59175445601896 15.999 > 9 79 O 0.11111111111111 0.88888888888889 0.59175445601896 15.999 > 9 80 O 0.44444444444444 0.88888888888889 0.59175445601896 15.999 > 9 81 O 0.77777777777778 0.88888888888889 0.59175445601896 15.999 > 9 82 O 0.11111111111111 0.22222222222222 0.90824554398104 15.999 > 10 83 O 0.44444444444444 0.22222222222222 0.90824554398104 15.999 > 10 84 O 0.77777777777778 0.22222222222222 0.90824554398104 15.999 > 10 85 O 0.11111111111111 0.55555555555556 0.90824554398104 15.999 > 10 86 O 0.44444444444444 0.55555555555556 0.90824554398104 15.999 > 10 87 O 0.77777777777778 0.55555555555556 0.90824554398104 15.999 > 10 88 O 0.11111111111111 0.88888888888889 0.90824554398104 15.999 > 10 89 O 0.44444444444444 0.88888888888889 0.90824554398104 15.999 > 10 90 O 0.77777777777778 0.88888888888889 0.90824554398104 15.999 > 10 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.0271130 0.0000000 0.0000000 0.0000000 4.0271130 0.0000000 0.0000000 0.0000000 3.8358377 -------------------------- Born effective charges -------------------------- 1 Al 2.6604186 0.0000000 0.0000000 0.0000000 2.6604186 0.0000000 0.0000000 0.0000000 3.4953547 2 Al 2.6604186 0.0000000 0.0000000 0.0000000 2.6604186 0.0000000 0.0000000 0.0000000 3.4953547 3 In 3.3741256 -0.0000000 0.0000000 0.0000000 3.3741256 0.0000000 0.0000000 0.0000000 2.8363383 4 In 3.3741256 -0.0000000 0.0000000 0.0000000 3.3741256 0.0000000 0.0000000 0.0000000 2.8363383 5 O -2.1043998 -0.0000000 0.0000000 0.0000000 -2.1043998 0.0000000 0.0000000 0.0000000 -1.8669635 6 O -2.1043998 -0.0000000 0.0000000 0.0000000 -2.1043998 0.0000000 0.0000000 0.0000000 -1.8669635 7 O -1.9650723 -0.0000000 0.0000000 0.0000000 -1.9650723 0.0000000 0.0000000 0.0000000 -2.2323648 8 O -1.9650723 -0.0000000 0.0000000 0.0000000 -1.9650723 0.0000000 0.0000000 0.0000000 -2.2323648 9 O -1.9650723 -0.0000000 0.0000000 0.0000000 -1.9650723 0.0000000 0.0000000 0.0000000 -2.2323648 10 O -1.9650723 -0.0000000 0.0000000 0.0000000 -1.9650723 0.0000000 0.0000000 0.0000000 -2.2323648 ---------------------------------------------------------------------------- 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: 270/270 Permutation basis: 4395/4395 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 233 Number of blocks in projector: 207 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 114 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 63 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 56 Use standard eigh solver. Tree of FC basis block matrices: - (233, 225), data: False |-- (56, 56), data: True |-- (63, 59), data: True |-- (114, 110), data: True ----- Solver_atoms: 1 -- 90 / 90 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 80 / 80 - Time: 0.110 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.114 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 270/270 Permutation basis: 4395/4395 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 233 Number of blocks in projector: 207 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 114 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 63 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 56 Use standard eigh solver. Tree of FC basis block matrices: - (233, 225), data: False |-- (56, 56), data: True |-- (63, 59), data: True |-- (114, 110), 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 2026-01-08 23:20:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:20:07]------------------------- 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: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.255649706722011 0.000000000000000 0.000000000000000 b -1.627824853361005 2.819475351844619 0.000000000000000 c 0.000000000000000 0.000000000000000 11.905819460000000 Atomic positions (fractional): 1 Al 0.66666666666667 0.33333333333333 0.25000000000000 26.982 2 Al 0.33333333333333 0.66666666666667 0.75000000000000 26.982 3 In 0.00000000000000 0.00000000000000 0.00000000000000 114.818 4 In 0.00000000000000 0.00000000000000 0.50000000000000 114.818 5 O 0.00000000000000 0.00000000000000 0.25000000000000 15.999 6 O 0.00000000000000 0.00000000000000 0.75000000000000 15.999 7 O 0.66666666666667 0.33333333333333 0.40824554398104 15.999 8 O 0.66666666666667 0.33333333333333 0.09175445601896 15.999 9 O 0.33333333333333 0.66666666666667 0.59175445601896 15.999 10 O 0.33333333333333 0.66666666666667 0.90824554398104 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.766949120166034 0.000000000000000 0.000000000000000 b -4.883474560083014 8.458426055533856 0.000000000000000 c 0.000000000000000 0.000000000000000 11.905819460000000 Atomic positions (fractional): 1 Al 0.22222222222222 0.11111111111111 0.25000000000000 26.982 > 1 2 Al 0.55555555555556 0.11111111111111 0.25000000000000 26.982 > 1 3 Al 0.88888888888889 0.11111111111111 0.25000000000000 26.982 > 1 4 Al 0.22222222222222 0.44444444444444 0.25000000000000 26.982 > 1 5 Al 0.55555555555556 0.44444444444444 0.25000000000000 26.982 > 1 6 Al 0.88888888888889 0.44444444444444 0.25000000000000 26.982 > 1 7 Al 0.22222222222222 0.77777777777778 0.25000000000000 26.982 > 1 8 Al 0.55555555555556 0.77777777777778 0.25000000000000 26.982 > 1 9 Al 0.88888888888889 0.77777777777778 0.25000000000000 26.982 > 1 10 Al 0.11111111111111 0.22222222222222 0.75000000000000 26.982 > 10 11 Al 0.44444444444444 0.22222222222222 0.75000000000000 26.982 > 10 12 Al 0.77777777777778 0.22222222222222 0.75000000000000 26.982 > 10 13 Al 0.11111111111111 0.55555555555556 0.75000000000000 26.982 > 10 14 Al 0.44444444444444 0.55555555555556 0.75000000000000 26.982 > 10 15 Al 0.77777777777778 0.55555555555556 0.75000000000000 26.982 > 10 16 Al 0.11111111111111 0.88888888888889 0.75000000000000 26.982 > 10 17 Al 0.44444444444444 0.88888888888889 0.75000000000000 26.982 > 10 18 Al 0.77777777777778 0.88888888888889 0.75000000000000 26.982 > 10 19 In 0.00000000000000 0.00000000000000 0.00000000000000 114.818 > 19 20 In 0.33333333333333 0.00000000000000 0.00000000000000 114.818 > 19 21 In 0.66666666666667 0.00000000000000 0.00000000000000 114.818 > 19 22 In 0.00000000000000 0.33333333333333 0.00000000000000 114.818 > 19 23 In 0.33333333333333 0.33333333333333 0.00000000000000 114.818 > 19 24 In 0.66666666666667 0.33333333333333 0.00000000000000 114.818 > 19 25 In 0.00000000000000 0.66666666666667 0.00000000000000 114.818 > 19 26 In 0.33333333333333 0.66666666666667 0.00000000000000 114.818 > 19 27 In 0.66666666666667 0.66666666666667 0.00000000000000 114.818 > 19 28 In 0.00000000000000 0.00000000000000 0.50000000000000 114.818 > 28 29 In 0.33333333333333 0.00000000000000 0.50000000000000 114.818 > 28 30 In 0.66666666666667 0.00000000000000 0.50000000000000 114.818 > 28 31 In 0.00000000000000 0.33333333333333 0.50000000000000 114.818 > 28 32 In 0.33333333333333 0.33333333333333 0.50000000000000 114.818 > 28 33 In 0.66666666666667 0.33333333333333 0.50000000000000 114.818 > 28 34 In 0.00000000000000 0.66666666666667 0.50000000000000 114.818 > 28 35 In 0.33333333333333 0.66666666666667 0.50000000000000 114.818 > 28 36 In 0.66666666666667 0.66666666666667 0.50000000000000 114.818 > 28 37 O 0.00000000000000 0.00000000000000 0.25000000000000 15.999 > 37 38 O 0.33333333333333 0.00000000000000 0.25000000000000 15.999 > 37 39 O 0.66666666666667 0.00000000000000 0.25000000000000 15.999 > 37 40 O 0.00000000000000 0.33333333333333 0.25000000000000 15.999 > 37 41 O 0.33333333333333 0.33333333333333 0.25000000000000 15.999 > 37 42 O 0.66666666666667 0.33333333333333 0.25000000000000 15.999 > 37 43 O 0.00000000000000 0.66666666666667 0.25000000000000 15.999 > 37 44 O 0.33333333333333 0.66666666666667 0.25000000000000 15.999 > 37 45 O 0.66666666666667 0.66666666666667 0.25000000000000 15.999 > 37 46 O 0.00000000000000 0.00000000000000 0.75000000000000 15.999 > 46 47 O 0.33333333333333 0.00000000000000 0.75000000000000 15.999 > 46 48 O 0.66666666666667 0.00000000000000 0.75000000000000 15.999 > 46 49 O 0.00000000000000 0.33333333333333 0.75000000000000 15.999 > 46 50 O 0.33333333333333 0.33333333333333 0.75000000000000 15.999 > 46 51 O 0.66666666666667 0.33333333333333 0.75000000000000 15.999 > 46 52 O 0.00000000000000 0.66666666666667 0.75000000000000 15.999 > 46 53 O 0.33333333333333 0.66666666666667 0.75000000000000 15.999 > 46 54 O 0.66666666666667 0.66666666666667 0.75000000000000 15.999 > 46 55 O 0.22222222222222 0.11111111111111 0.40824554398104 15.999 > 55 56 O 0.55555555555556 0.11111111111111 0.40824554398104 15.999 > 55 57 O 0.88888888888889 0.11111111111111 0.40824554398104 15.999 > 55 58 O 0.22222222222222 0.44444444444444 0.40824554398104 15.999 > 55 59 O 0.55555555555556 0.44444444444444 0.40824554398104 15.999 > 55 60 O 0.88888888888889 0.44444444444444 0.40824554398104 15.999 > 55 61 O 0.22222222222222 0.77777777777778 0.40824554398104 15.999 > 55 62 O 0.55555555555556 0.77777777777778 0.40824554398104 15.999 > 55 63 O 0.88888888888889 0.77777777777778 0.40824554398104 15.999 > 55 64 O 0.22222222222222 0.11111111111111 0.09175445601896 15.999 > 64 65 O 0.55555555555556 0.11111111111111 0.09175445601896 15.999 > 64 66 O 0.88888888888889 0.11111111111111 0.09175445601896 15.999 > 64 67 O 0.22222222222222 0.44444444444444 0.09175445601896 15.999 > 64 68 O 0.55555555555556 0.44444444444444 0.09175445601896 15.999 > 64 69 O 0.88888888888889 0.44444444444444 0.09175445601896 15.999 > 64 70 O 0.22222222222222 0.77777777777778 0.09175445601896 15.999 > 64 71 O 0.55555555555556 0.77777777777778 0.09175445601896 15.999 > 64 72 O 0.88888888888889 0.77777777777778 0.09175445601896 15.999 > 64 73 O 0.11111111111111 0.22222222222222 0.59175445601896 15.999 > 73 74 O 0.44444444444444 0.22222222222222 0.59175445601896 15.999 > 73 75 O 0.77777777777778 0.22222222222222 0.59175445601896 15.999 > 73 76 O 0.11111111111111 0.55555555555556 0.59175445601896 15.999 > 73 77 O 0.44444444444444 0.55555555555556 0.59175445601896 15.999 > 73 78 O 0.77777777777778 0.55555555555556 0.59175445601896 15.999 > 73 79 O 0.11111111111111 0.88888888888889 0.59175445601896 15.999 > 73 80 O 0.44444444444444 0.88888888888889 0.59175445601896 15.999 > 73 81 O 0.77777777777778 0.88888888888889 0.59175445601896 15.999 > 73 82 O 0.11111111111111 0.22222222222222 0.90824554398104 15.999 > 82 83 O 0.44444444444444 0.22222222222222 0.90824554398104 15.999 > 82 84 O 0.77777777777778 0.22222222222222 0.90824554398104 15.999 > 82 85 O 0.11111111111111 0.55555555555556 0.90824554398104 15.999 > 82 86 O 0.44444444444444 0.55555555555556 0.90824554398104 15.999 > 82 87 O 0.77777777777778 0.55555555555556 0.90824554398104 15.999 > 82 88 O 0.11111111111111 0.88888888888889 0.90824554398104 15.999 > 82 89 O 0.44444444444444 0.88888888888889 0.90824554398104 15.999 > 82 90 O 0.77777777777778 0.88888888888889 0.90824554398104 15.999 > 82 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.0271130 0.0000000 0.0000000 0.0000000 4.0271130 0.0000000 0.0000000 0.0000000 3.8358377 -------------------------- Born effective charges -------------------------- 1 Al 2.6604186 0.0000000 0.0000000 0.0000000 2.6604186 0.0000000 0.0000000 0.0000000 3.4953547 2 Al 2.6604186 0.0000000 0.0000000 0.0000000 2.6604186 0.0000000 0.0000000 0.0000000 3.4953547 3 In 3.3741256 -0.0000000 0.0000000 0.0000000 3.3741256 0.0000000 0.0000000 0.0000000 2.8363383 4 In 3.3741256 -0.0000000 0.0000000 0.0000000 3.3741256 0.0000000 0.0000000 0.0000000 2.8363383 5 O -2.1043998 -0.0000000 0.0000000 0.0000000 -2.1043998 0.0000000 0.0000000 0.0000000 -1.8669635 6 O -2.1043998 -0.0000000 0.0000000 0.0000000 -2.1043998 0.0000000 0.0000000 0.0000000 -1.8669635 7 O -1.9650723 -0.0000000 0.0000000 0.0000000 -1.9650723 0.0000000 0.0000000 0.0000000 -2.2323648 8 O -1.9650723 -0.0000000 0.0000000 0.0000000 -1.9650723 0.0000000 0.0000000 0.0000000 -2.2323648 9 O -1.9650723 -0.0000000 0.0000000 0.0000000 -1.9650723 0.0000000 0.0000000 0.0000000 -2.2323648 10 O -1.9650723 -0.0000000 0.0000000 0.0000000 -1.9650723 0.0000000 0.0000000 0.0000000 -2.2323648 ---------------------------------------------------------------------------- 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[ 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 0.0000 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 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 23:20:12]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:20:13]------------------------- 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: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.255649706722011 0.000000000000000 0.000000000000000 b -1.627824853361005 2.819475351844619 0.000000000000000 c 0.000000000000000 0.000000000000000 11.905819460000000 Atomic positions (fractional): 1 Al 0.66666666666667 0.33333333333333 0.25000000000000 26.982 2 Al 0.33333333333333 0.66666666666667 0.75000000000000 26.982 3 In 0.00000000000000 0.00000000000000 0.00000000000000 114.818 4 In 0.00000000000000 0.00000000000000 0.50000000000000 114.818 5 O 0.00000000000000 0.00000000000000 0.25000000000000 15.999 6 O 0.00000000000000 0.00000000000000 0.75000000000000 15.999 7 O 0.66666666666667 0.33333333333333 0.40824554398104 15.999 8 O 0.66666666666667 0.33333333333333 0.09175445601896 15.999 9 O 0.33333333333333 0.66666666666667 0.59175445601896 15.999 10 O 0.33333333333333 0.66666666666667 0.90824554398104 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.766949120166034 0.000000000000000 0.000000000000000 b -4.883474560083014 8.458426055533856 0.000000000000000 c 0.000000000000000 0.000000000000000 11.905819460000000 Atomic positions (fractional): 1 Al 0.22222222222222 0.11111111111111 0.25000000000000 26.982 > 1 2 Al 0.55555555555556 0.11111111111111 0.25000000000000 26.982 > 1 3 Al 0.88888888888889 0.11111111111111 0.25000000000000 26.982 > 1 4 Al 0.22222222222222 0.44444444444444 0.25000000000000 26.982 > 1 5 Al 0.55555555555556 0.44444444444444 0.25000000000000 26.982 > 1 6 Al 0.88888888888889 0.44444444444444 0.25000000000000 26.982 > 1 7 Al 0.22222222222222 0.77777777777778 0.25000000000000 26.982 > 1 8 Al 0.55555555555556 0.77777777777778 0.25000000000000 26.982 > 1 9 Al 0.88888888888889 0.77777777777778 0.25000000000000 26.982 > 1 10 Al 0.11111111111111 0.22222222222222 0.75000000000000 26.982 > 10 11 Al 0.44444444444444 0.22222222222222 0.75000000000000 26.982 > 10 12 Al 0.77777777777778 0.22222222222222 0.75000000000000 26.982 > 10 13 Al 0.11111111111111 0.55555555555556 0.75000000000000 26.982 > 10 14 Al 0.44444444444444 0.55555555555556 0.75000000000000 26.982 > 10 15 Al 0.77777777777778 0.55555555555556 0.75000000000000 26.982 > 10 16 Al 0.11111111111111 0.88888888888889 0.75000000000000 26.982 > 10 17 Al 0.44444444444444 0.88888888888889 0.75000000000000 26.982 > 10 18 Al 0.77777777777778 0.88888888888889 0.75000000000000 26.982 > 10 19 In 0.00000000000000 0.00000000000000 0.00000000000000 114.818 > 19 20 In 0.33333333333333 0.00000000000000 0.00000000000000 114.818 > 19 21 In 0.66666666666667 0.00000000000000 0.00000000000000 114.818 > 19 22 In 0.00000000000000 0.33333333333333 0.00000000000000 114.818 > 19 23 In 0.33333333333333 0.33333333333333 0.00000000000000 114.818 > 19 24 In 0.66666666666667 0.33333333333333 0.00000000000000 114.818 > 19 25 In 0.00000000000000 0.66666666666667 0.00000000000000 114.818 > 19 26 In 0.33333333333333 0.66666666666667 0.00000000000000 114.818 > 19 27 In 0.66666666666667 0.66666666666667 0.00000000000000 114.818 > 19 28 In 0.00000000000000 0.00000000000000 0.50000000000000 114.818 > 28 29 In 0.33333333333333 0.00000000000000 0.50000000000000 114.818 > 28 30 In 0.66666666666667 0.00000000000000 0.50000000000000 114.818 > 28 31 In 0.00000000000000 0.33333333333333 0.50000000000000 114.818 > 28 32 In 0.33333333333333 0.33333333333333 0.50000000000000 114.818 > 28 33 In 0.66666666666667 0.33333333333333 0.50000000000000 114.818 > 28 34 In 0.00000000000000 0.66666666666667 0.50000000000000 114.818 > 28 35 In 0.33333333333333 0.66666666666667 0.50000000000000 114.818 > 28 36 In 0.66666666666667 0.66666666666667 0.50000000000000 114.818 > 28 37 O 0.00000000000000 0.00000000000000 0.25000000000000 15.999 > 37 38 O 0.33333333333333 0.00000000000000 0.25000000000000 15.999 > 37 39 O 0.66666666666667 0.00000000000000 0.25000000000000 15.999 > 37 40 O 0.00000000000000 0.33333333333333 0.25000000000000 15.999 > 37 41 O 0.33333333333333 0.33333333333333 0.25000000000000 15.999 > 37 42 O 0.66666666666667 0.33333333333333 0.25000000000000 15.999 > 37 43 O 0.00000000000000 0.66666666666667 0.25000000000000 15.999 > 37 44 O 0.33333333333333 0.66666666666667 0.25000000000000 15.999 > 37 45 O 0.66666666666667 0.66666666666667 0.25000000000000 15.999 > 37 46 O 0.00000000000000 0.00000000000000 0.75000000000000 15.999 > 46 47 O 0.33333333333333 0.00000000000000 0.75000000000000 15.999 > 46 48 O 0.66666666666667 0.00000000000000 0.75000000000000 15.999 > 46 49 O 0.00000000000000 0.33333333333333 0.75000000000000 15.999 > 46 50 O 0.33333333333333 0.33333333333333 0.75000000000000 15.999 > 46 51 O 0.66666666666667 0.33333333333333 0.75000000000000 15.999 > 46 52 O 0.00000000000000 0.66666666666667 0.75000000000000 15.999 > 46 53 O 0.33333333333333 0.66666666666667 0.75000000000000 15.999 > 46 54 O 0.66666666666667 0.66666666666667 0.75000000000000 15.999 > 46 55 O 0.22222222222222 0.11111111111111 0.40824554398104 15.999 > 55 56 O 0.55555555555556 0.11111111111111 0.40824554398104 15.999 > 55 57 O 0.88888888888889 0.11111111111111 0.40824554398104 15.999 > 55 58 O 0.22222222222222 0.44444444444444 0.40824554398104 15.999 > 55 59 O 0.55555555555556 0.44444444444444 0.40824554398104 15.999 > 55 60 O 0.88888888888889 0.44444444444444 0.40824554398104 15.999 > 55 61 O 0.22222222222222 0.77777777777778 0.40824554398104 15.999 > 55 62 O 0.55555555555556 0.77777777777778 0.40824554398104 15.999 > 55 63 O 0.88888888888889 0.77777777777778 0.40824554398104 15.999 > 55 64 O 0.22222222222222 0.11111111111111 0.09175445601896 15.999 > 64 65 O 0.55555555555556 0.11111111111111 0.09175445601896 15.999 > 64 66 O 0.88888888888889 0.11111111111111 0.09175445601896 15.999 > 64 67 O 0.22222222222222 0.44444444444444 0.09175445601896 15.999 > 64 68 O 0.55555555555556 0.44444444444444 0.09175445601896 15.999 > 64 69 O 0.88888888888889 0.44444444444444 0.09175445601896 15.999 > 64 70 O 0.22222222222222 0.77777777777778 0.09175445601896 15.999 > 64 71 O 0.55555555555556 0.77777777777778 0.09175445601896 15.999 > 64 72 O 0.88888888888889 0.77777777777778 0.09175445601896 15.999 > 64 73 O 0.11111111111111 0.22222222222222 0.59175445601896 15.999 > 73 74 O 0.44444444444444 0.22222222222222 0.59175445601896 15.999 > 73 75 O 0.77777777777778 0.22222222222222 0.59175445601896 15.999 > 73 76 O 0.11111111111111 0.55555555555556 0.59175445601896 15.999 > 73 77 O 0.44444444444444 0.55555555555556 0.59175445601896 15.999 > 73 78 O 0.77777777777778 0.55555555555556 0.59175445601896 15.999 > 73 79 O 0.11111111111111 0.88888888888889 0.59175445601896 15.999 > 73 80 O 0.44444444444444 0.88888888888889 0.59175445601896 15.999 > 73 81 O 0.77777777777778 0.88888888888889 0.59175445601896 15.999 > 73 82 O 0.11111111111111 0.22222222222222 0.90824554398104 15.999 > 82 83 O 0.44444444444444 0.22222222222222 0.90824554398104 15.999 > 82 84 O 0.77777777777778 0.22222222222222 0.90824554398104 15.999 > 82 85 O 0.11111111111111 0.55555555555556 0.90824554398104 15.999 > 82 86 O 0.44444444444444 0.55555555555556 0.90824554398104 15.999 > 82 87 O 0.77777777777778 0.55555555555556 0.90824554398104 15.999 > 82 88 O 0.11111111111111 0.88888888888889 0.90824554398104 15.999 > 82 89 O 0.44444444444444 0.88888888888889 0.90824554398104 15.999 > 82 90 O 0.77777777777778 0.88888888888889 0.90824554398104 15.999 > 82 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.0271130 0.0000000 0.0000000 0.0000000 4.0271130 0.0000000 0.0000000 0.0000000 3.8358377 -------------------------- Born effective charges -------------------------- 1 Al 2.6604186 0.0000000 0.0000000 0.0000000 2.6604186 0.0000000 0.0000000 0.0000000 3.4953547 2 Al 2.6604186 0.0000000 0.0000000 0.0000000 2.6604186 0.0000000 0.0000000 0.0000000 3.4953547 3 In 3.3741256 -0.0000000 0.0000000 0.0000000 3.3741256 0.0000000 0.0000000 0.0000000 2.8363383 4 In 3.3741256 -0.0000000 0.0000000 0.0000000 3.3741256 0.0000000 0.0000000 0.0000000 2.8363383 5 O -2.1043998 -0.0000000 0.0000000 0.0000000 -2.1043998 0.0000000 0.0000000 0.0000000 -1.8669635 6 O -2.1043998 -0.0000000 0.0000000 0.0000000 -2.1043998 0.0000000 0.0000000 0.0000000 -1.8669635 7 O -1.9650723 -0.0000000 0.0000000 0.0000000 -1.9650723 0.0000000 0.0000000 0.0000000 -2.2323648 8 O -1.9650723 -0.0000000 0.0000000 0.0000000 -1.9650723 0.0000000 0.0000000 0.0000000 -2.2323648 9 O -1.9650723 -0.0000000 0.0000000 0.0000000 -1.9650723 0.0000000 0.0000000 0.0000000 -2.2323648 10 O -1.9650723 -0.0000000 0.0000000 0.0000000 -1.9650723 0.0000000 0.0000000 0.0000000 -2.2323648 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) 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 ... [ 18 18 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.87, Number of G-points: 291, Lambda: 0.18 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/111) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 111 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 2.759 ( 0.000 0.000 0.000) 0.000 2.759 ( 0.000 0.000 0.000) 0.000 4.779 ( 0.000 0.000 0.000) 0.000 4.779 ( 0.000 0.000 0.000) 0.000 4.827 ( 0.000 0.000 0.000) 0.000 5.553 ( 0.000 0.000 0.000) 0.000 5.553 ( 0.000 0.000 0.000) 0.000 7.302 ( 0.000 0.000 0.000) 0.000 7.431 ( 0.000 0.000 0.000) 0.000 11.463 ( 0.000 0.000 0.000) 0.000 11.463 ( 0.000 0.000 0.000) 0.000 11.810 ( 0.000 0.000 0.000) 0.000 11.810 ( 0.000 0.000 0.000) 0.000 11.846 ( 0.000 0.000 0.000) 0.000 11.846 ( 0.000 0.000 0.000) 0.000 12.124 ( 0.000 0.000 0.000) 0.000 12.124 ( 0.000 0.000 0.000) 0.000 14.622 ( 0.000 0.000 0.000) 0.000 16.496 ( 0.000 0.000 0.000) 0.000 16.930 ( 0.000 0.000 0.000) 0.000 16.930 ( 0.000 0.000 0.000) 0.000 16.940 ( 0.000 0.000 0.000) 0.000 16.940 ( 0.000 0.000 0.000) 0.000 17.757 ( 0.000 0.000 0.000) 0.000 19.615 ( 0.000 0.000 0.000) 0.000 19.771 ( 0.000 0.000 0.000) 0.000 22.781 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/111) ======================= q-point: ( 0.06 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.689 ( 29.726 17.162 0.000) 34.325 0.860 ( 36.556 21.105 0.000) 42.211 1.405 ( 60.635 35.007 0.000) 70.015 2.813 ( 4.669 2.696 0.000) 5.392 2.880 ( 10.285 5.938 0.000) 11.876 4.475 ( -10.596 -6.118 0.000) 12.236 4.882 ( 8.825 5.095 0.000) 10.190 5.427 ( 35.442 20.463 0.000) 40.925 5.634 ( 7.032 4.060 0.000) 8.120 5.918 ( 25.833 14.915 0.000) 29.829 7.293 ( -0.633 -0.365 0.000) 0.731 7.500 ( 6.038 3.486 0.000) 6.972 11.404 ( -4.088 -2.360 0.000) 4.720 11.437 ( -2.180 -1.258 0.000) 2.517 11.769 ( -5.065 -2.924 0.000) 5.848 11.844 ( 3.212 1.854 0.000) 3.709 11.902 ( 7.051 4.071 0.000) 8.142 11.958 ( 9.533 5.504 0.000) 11.007 12.224 ( 7.033 4.061 0.000) 8.121 14.599 ( -1.912 -1.104 0.000) 2.207 14.674 ( 0.034 0.020 0.000) 0.039 16.511 ( 1.168 0.674 0.000) 1.349 16.555 ( -28.257 -16.314 0.000) 32.628 16.919 ( -0.903 -0.521 0.000) 1.043 16.937 ( -0.358 -0.207 0.000) 0.413 17.732 ( -2.153 -1.243 0.000) 2.486 19.476 ( -11.373 -6.566 0.000) 13.133 20.090 ( 23.344 13.478 0.000) 26.956 21.124 ( 5.485 3.167 0.000) 6.334 22.562 ( -18.447 -10.650 0.000) 21.301 ======================= Grid point 2 (3/111) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.343 ( 27.652 15.965 0.000) 31.930 1.635 ( 30.925 17.854 0.000) 35.709 2.739 ( 56.363 32.541 0.000) 65.083 2.964 ( 8.395 4.847 0.000) 9.694 3.204 ( 17.562 10.139 0.000) 20.279 4.266 ( -8.428 -4.866 0.000) 9.732 5.164 ( 15.468 8.930 0.000) 17.861 5.865 ( 13.124 7.577 0.000) 15.155 6.390 ( 47.976 27.699 0.000) 55.398 6.746 ( 45.651 26.357 0.000) 52.713 7.285 ( 0.323 0.186 0.000) 0.373 7.703 ( 11.690 6.749 0.000) 13.499 11.312 ( -3.680 -2.125 0.000) 4.249 11.381 ( -2.184 -1.261 0.000) 2.522 11.660 ( -4.033 -2.329 0.000) 4.657 11.953 ( 5.948 3.434 0.000) 6.868 12.095 ( 9.495 5.482 0.000) 10.964 12.257 ( 16.246 9.379 0.000) 18.759 12.400 ( 8.092 4.672 0.000) 9.344 14.541 ( -2.960 -1.709 0.000) 3.418 14.678 ( 0.359 0.207 0.000) 0.415 15.846 ( -31.295 -18.068 0.000) 36.136 16.537 ( 0.835 0.482 0.000) 0.964 16.890 ( -1.658 -0.957 0.000) 1.914 16.922 ( -0.915 -0.528 0.000) 1.057 17.665 ( -3.560 -2.055 0.000) 4.110 19.143 ( -17.028 -9.831 0.000) 19.662 20.633 ( 21.690 12.523 0.000) 25.045 21.256 ( 5.248 3.030 0.000) 6.059 22.006 ( -28.827 -16.643 0.000) 33.286 ======================= Grid point 3 (4/111) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.943 ( 25.065 14.471 0.000) 28.942 2.243 ( 22.142 12.784 0.000) 25.567 3.184 ( 10.638 6.142 0.000) 12.284 3.655 ( 21.748 12.556 0.000) 25.112 3.947 ( 43.635 25.192 0.000) 50.385 4.088 ( -1.297 -0.749 0.000) 1.498 5.556 ( 18.230 10.525 0.000) 21.050 6.221 ( 17.978 10.379 0.000) 20.759 7.325 ( 3.538 2.043 0.000) 4.085 7.546 ( 52.238 30.160 0.000) 60.319 7.931 ( 57.137 32.988 0.000) 65.976 8.025 ( 16.409 9.474 0.000) 18.947 11.245 ( -2.156 -1.245 0.000) 2.489 11.363 ( 0.891 0.514 0.000) 1.029 11.595 ( -1.611 -0.930 0.000) 1.860 12.090 ( 5.548 3.203 0.000) 6.406 12.324 ( 10.497 6.061 0.000) 12.121 12.582 ( 7.700 4.446 0.000) 8.892 12.670 ( 19.466 11.239 0.000) 22.477 14.477 ( -2.349 -1.356 0.000) 2.713 14.696 ( 1.348 0.778 0.000) 1.557 15.201 ( -24.634 -14.223 0.000) 28.445 16.536 ( -1.183 -0.683 0.000) 1.366 16.845 ( -2.250 -1.299 0.000) 2.598 16.894 ( -1.572 -0.908 0.000) 1.815 17.580 ( -3.662 -2.115 0.000) 4.229 18.731 ( -18.613 -10.746 0.000) 21.492 21.013 ( 11.163 6.445 0.000) 12.889 21.313 ( -31.010 -17.904 0.000) 35.807 21.334 ( 1.177 0.680 0.000) 1.359 ======================= Grid point 4 (5/111) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.482 ( 22.179 12.805 0.000) 25.611 2.632 ( 11.950 6.899 0.000) 13.799 3.437 ( 11.306 6.528 0.000) 13.055 3.867 ( -8.944 -5.164 0.000) 10.328 4.182 ( 24.430 14.105 0.000) 28.210 5.060 ( 44.912 25.930 0.000) 51.860 5.964 ( 17.245 9.956 0.000) 19.913 6.672 ( 21.257 12.273 0.000) 24.545 7.456 ( 7.944 4.587 0.000) 9.173 8.434 ( 19.029 10.987 0.000) 21.973 8.710 ( 49.041 28.314 0.000) 56.628 9.291 ( 61.317 35.401 0.000) 70.803 11.215 ( -0.511 -0.295 0.000) 0.590 11.421 ( 4.003 2.311 0.000) 4.622 11.588 ( 0.940 0.543 0.000) 1.086 12.183 ( 2.252 1.300 0.000) 2.601 12.567 ( 10.699 6.177 0.000) 12.354 12.744 ( 6.482 3.742 0.000) 7.484 13.116 ( 18.853 10.885 0.000) 21.770 14.450 ( 0.213 0.123 0.000) 0.246 14.694 ( -9.432 -5.445 0.000) 10.891 14.801 ( -1.800 -1.039 0.000) 2.079 16.477 ( -4.103 -2.369 0.000) 4.738 16.790 ( -2.522 -1.456 0.000) 2.913 16.851 ( -2.143 -1.237 0.000) 2.475 17.509 ( -2.372 -1.369 0.000) 2.739 18.316 ( -17.553 -10.134 0.000) 20.268 20.627 ( -28.844 -16.653 0.000) 33.306 21.135 ( -0.326 -0.188 0.000) 0.376 21.296 ( -4.698 -2.712 0.000) 5.425 ======================= Grid point 5 (6/111) ======================= q-point: ( 0.28 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.797 ( 2.995 1.729 0.000) 3.458 2.948 ( 18.718 10.807 0.000) 21.613 3.663 ( -8.810 -5.087 0.000) 10.173 3.688 ( 10.583 6.110 0.000) 12.221 4.763 ( 26.555 15.332 0.000) 30.663 6.007 ( 38.146 22.023 0.000) 44.047 6.328 ( 14.610 8.435 0.000) 16.871 7.169 ( 21.950 12.673 0.000) 25.345 7.677 ( 11.121 6.421 0.000) 12.842 8.864 ( 18.085 10.441 0.000) 20.883 9.738 ( 40.711 23.505 0.000) 47.009 10.676 ( 59.512 34.359 0.000) 68.719 11.219 ( 0.824 0.476 0.000) 0.951 11.526 ( 4.662 2.691 0.000) 5.383 11.632 ( 2.700 1.559 0.000) 3.117 12.191 ( -1.259 -0.727 0.000) 1.454 12.805 ( 10.108 5.836 0.000) 11.671 12.871 ( 4.543 2.623 0.000) 5.246 13.458 ( 8.895 5.136 0.000) 10.271 14.494 ( 3.678 2.123 0.000) 4.247 14.495 ( -2.888 -1.667 0.000) 3.335 14.955 ( 12.222 7.056 0.000) 14.113 16.352 ( -6.702 -3.869 0.000) 7.738 16.734 ( -2.338 -1.350 0.000) 2.700 16.799 ( -2.353 -1.358 0.000) 2.717 17.478 ( -0.311 -0.179 0.000) 0.359 17.951 ( -14.104 -8.143 0.000) 16.286 20.011 ( -25.147 -14.518 0.000) 29.037 21.009 ( -10.420 -6.016 0.000) 12.032 21.114 ( -11.335 -6.544 0.000) 13.088 ======================= Grid point 6 (7/111) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.794 ( -2.646 -1.527 0.000) 3.055 3.327 ( 14.484 8.362 0.000) 16.724 3.473 ( -7.826 -4.518 0.000) 9.037 3.910 ( 8.775 5.066 0.000) 10.132 5.380 ( 27.219 15.715 0.000) 31.430 6.628 ( 11.730 6.772 0.000) 13.545 6.787 ( 30.227 17.452 0.000) 34.903 7.648 ( 19.758 11.407 0.000) 22.815 7.942 ( 11.736 6.776 0.000) 13.551 9.221 ( 12.563 7.253 0.000) 14.507 10.553 ( 31.069 17.938 0.000) 35.876 11.247 ( 1.567 0.905 0.000) 1.810 11.606 ( 1.894 1.094 0.000) 2.187 11.701 ( 3.142 1.814 0.000) 3.628 11.949 ( 50.722 29.284 0.000) 58.568 12.155 ( -1.003 -0.579 0.000) 1.159 12.948 ( 2.207 1.274 0.000) 2.549 13.020 ( 8.656 4.998 0.000) 9.995 13.480 ( -4.790 -2.765 0.000) 5.531 14.555 ( 5.528 3.192 0.000) 6.383 14.609 ( 6.149 3.550 0.000) 7.100 15.389 ( 26.308 15.189 0.000) 30.378 16.182 ( -7.921 -4.573 0.000) 9.146 16.687 ( -1.725 -0.996 0.000) 1.992 16.748 ( -2.049 -1.183 0.000) 2.366 17.494 ( 1.657 0.957 0.000) 1.914 17.692 ( -8.210 -4.740 0.000) 9.480 19.486 ( -20.941 -12.091 0.000) 24.181 20.678 ( -18.323 -10.579 0.000) 21.158 20.782 ( -17.620 -10.173 0.000) 20.345 ======================= Grid point 7 (8/111) ======================= q-point: ( 0.39 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.705 ( -4.499 -2.597 0.000) 5.194 3.314 ( -5.951 -3.436 0.000) 6.871 3.603 ( 9.696 5.598 0.000) 11.196 4.082 ( 6.215 3.588 0.000) 7.177 5.975 ( 24.294 14.026 0.000) 28.052 6.860 ( 8.564 4.944 0.000) 9.889 7.373 ( 21.093 12.178 0.000) 24.356 8.049 ( 15.028 8.676 0.000) 17.353 8.196 ( 10.314 5.955 0.000) 11.910 9.408 ( 3.546 2.047 0.000) 4.095 11.171 ( 23.809 13.746 0.000) 27.492 11.285 ( 1.596 0.921 0.000) 1.843 11.608 ( -1.320 -0.762 0.000) 1.524 11.766 ( 2.470 1.426 0.000) 2.852 12.169 ( 2.103 1.214 0.000) 2.429 12.785 ( 13.114 7.571 0.000) 15.143 12.974 ( 0.241 0.139 0.000) 0.279 13.192 ( 6.359 3.671 0.000) 7.342 13.484 ( 15.193 8.772 0.000) 17.543 14.656 ( 2.560 1.478 0.000) 2.956 14.757 ( 6.435 3.715 0.000) 7.430 16.006 ( -7.248 -4.185 0.000) 8.369 16.103 ( 34.636 19.997 0.000) 39.994 16.656 ( -0.951 -0.549 0.000) 1.099 16.709 ( -1.373 -0.793 0.000) 1.585 17.548 ( 2.906 1.678 0.000) 3.356 17.589 ( -0.881 -0.508 0.000) 1.017 19.064 ( -16.047 -9.265 0.000) 18.530 20.199 ( -23.030 -13.296 0.000) 26.593 20.332 ( -21.314 -12.306 0.000) 24.611 ======================= Grid point 8 (9/111) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.613 ( -3.181 -1.837 0.000) 3.673 3.208 ( -3.243 -1.872 0.000) 3.745 3.768 ( 4.794 2.768 0.000) 5.536 4.189 ( 3.208 1.852 0.000) 3.705 6.438 ( 15.269 8.816 0.000) 17.631 7.012 ( 4.646 2.682 0.000) 5.365 7.738 ( 10.876 6.279 0.000) 12.559 8.316 ( 8.177 4.721 0.000) 9.442 8.399 ( 7.193 4.153 0.000) 8.306 9.401 ( -2.981 -1.721 0.000) 3.442 11.315 ( 0.986 0.569 0.000) 1.139 11.575 ( -1.137 -0.656 0.000) 1.313 11.652 ( 18.272 10.549 0.000) 21.099 11.809 ( 1.292 0.746 0.000) 1.491 12.227 ( 2.401 1.386 0.000) 2.772 12.674 ( -12.412 -7.166 0.000) 14.332 12.968 ( -0.497 -0.287 0.000) 0.574 13.304 ( 3.373 1.948 0.000) 3.895 14.049 ( 24.608 14.207 0.000) 28.414 14.652 ( -3.288 -1.898 0.000) 3.797 14.883 ( 4.208 2.429 0.000) 4.859 15.868 ( -4.486 -2.590 0.000) 5.179 16.642 ( -0.351 -0.203 0.000) 0.405 16.686 ( -0.638 -0.368 0.000) 0.737 16.876 ( 31.043 17.923 0.000) 35.845 17.615 ( 2.628 1.517 0.000) 3.034 17.620 ( 1.829 1.056 0.000) 2.112 18.769 ( -9.390 -5.421 0.000) 10.842 19.687 ( -19.842 -11.455 0.000) 22.911 19.864 ( -17.953 -10.365 0.000) 20.730 ======================= Grid point 9 (10/111) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.575 ( 0.000 0.000 0.000) 0.000 3.171 ( 0.000 0.000 0.000) 0.000 3.822 ( 0.000 0.000 0.000) 0.000 4.226 ( 0.000 0.000 0.000) 0.000 6.620 ( 0.000 0.000 0.000) 0.000 7.065 ( 0.000 0.000 0.000) 0.000 7.863 ( 0.000 0.000 0.000) 0.000 8.410 ( 0.000 0.000 0.000) 0.000 8.490 ( 0.000 0.000 0.000) 0.000 9.349 ( 0.000 0.000 0.000) 0.000 11.327 ( 0.000 0.000 0.000) 0.000 11.562 ( 0.000 0.000 0.000) 0.000 11.824 ( 0.000 0.000 0.000) 0.000 11.915 ( 0.000 0.000 0.000) 0.000 12.257 ( 0.000 0.000 0.000) 0.000 12.469 ( -0.000 -0.000 0.000) 0.000 12.961 ( 0.000 0.000 0.000) 0.000 13.343 ( 0.000 0.000 0.000) 0.000 14.440 ( -0.000 -0.000 0.000) 0.000 14.513 ( 0.000 0.000 0.000) 0.000 14.933 ( 0.000 0.000 0.000) 0.000 15.815 ( 0.000 0.000 0.000) 0.000 16.638 ( 0.000 0.000 0.000) 0.000 16.679 ( 0.000 0.000 0.000) 0.000 17.333 ( 0.000 0.000 0.000) 0.000 17.599 ( 0.000 0.000 0.000) 0.000 17.649 ( 0.000 0.000 0.000) 0.000 18.658 ( 0.000 0.000 0.000) 0.000 19.430 ( 0.000 0.000 0.000) 0.000 19.631 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 20 (11/111) ======================= q-point: ( 0.06 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.211 ( 17.765 30.769 0.000) 35.529 1.441 ( 18.926 32.780 0.000) 37.851 2.371 ( 32.469 56.239 0.000) 64.939 2.925 ( 4.826 8.359 0.000) 9.652 3.093 ( 8.809 15.258 0.000) 17.618 4.313 ( -5.201 -9.009 0.000) 10.402 5.092 ( 9.062 15.696 0.000) 18.124 5.798 ( 7.479 12.954 0.000) 14.958 6.100 ( 25.523 44.208 0.000) 51.047 6.469 ( 23.136 40.073 0.000) 46.272 7.286 ( 0.014 0.024 0.000) 0.028 7.634 ( 5.748 9.955 0.000) 11.495 11.300 ( -3.338 -5.782 0.000) 6.677 11.449 ( 0.508 0.879 0.000) 1.015 11.863 ( 0.537 0.930 0.000) 1.074 11.882 ( 1.766 3.059 0.000) 3.532 11.885 ( 1.741 3.015 0.000) 3.481 12.057 ( 5.714 9.897 0.000) 11.428 12.456 ( 8.532 14.778 0.000) 17.064 14.559 ( -1.615 -2.797 0.000) 3.230 14.673 ( -0.050 -0.087 0.000) 0.100 16.039 ( -18.442 -31.942 0.000) 36.884 16.532 ( 0.653 1.131 0.000) 1.306 16.899 ( -0.964 -1.669 0.000) 1.927 16.929 ( -0.312 -0.540 0.000) 0.624 17.686 ( -1.914 -3.315 0.000) 3.828 19.245 ( -9.142 -15.834 0.000) 18.284 20.495 ( 13.612 23.577 0.000) 27.224 21.220 ( 3.242 5.616 0.000) 6.485 22.176 ( -15.577 -26.980 0.000) 31.154 ======================= Grid point 21 (12/111) ======================= q-point: ( 0.11 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.813 ( 17.578 28.851 0.000) 33.784 2.051 ( 19.291 22.243 0.000) 29.443 3.128 ( 7.114 11.550 0.000) 13.565 3.463 ( 16.011 15.797 0.000) 22.492 3.499 ( 41.086 42.510 0.000) 59.120 4.132 ( -5.982 -8.192 0.000) 10.144 5.469 ( 12.679 21.298 0.000) 24.787 6.117 ( 11.857 17.590 0.000) 21.213 7.096 ( 39.421 41.979 0.000) 57.587 7.308 ( 1.541 2.420 0.000) 2.869 7.448 ( 41.436 43.840 0.000) 60.323 7.888 ( 11.320 11.857 0.000) 16.392 11.215 ( -0.471 -4.074 0.000) 4.101 11.457 ( -3.144 5.832 0.000) 6.626 11.750 ( -11.079 9.787 0.000) 14.783 11.981 ( 7.120 0.995 0.000) 7.189 12.154 ( 22.442 -7.189 0.000) 23.565 12.259 ( 6.520 9.240 0.000) 11.309 12.759 ( 6.791 20.278 0.000) 21.385 14.499 ( -2.113 -2.366 0.000) 3.172 14.675 ( 0.770 -0.419 0.000) 0.877 15.413 ( -20.777 -23.832 0.000) 31.617 16.544 ( -0.217 -0.094 0.000) 0.236 16.855 ( -1.585 -2.700 0.000) 3.131 16.913 ( -1.042 -0.362 0.000) 1.103 17.609 ( -2.885 -3.465 0.000) 4.508 18.887 ( -13.958 -15.406 0.000) 20.789 20.906 ( 11.497 13.246 0.000) 17.540 21.311 ( 2.285 1.930 0.000) 2.991 21.563 ( -23.390 -27.033 0.000) 35.747 ======================= Grid point 22 (13/111) ======================= q-point: ( 0.17 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.369 ( 15.328 26.805 0.000) 30.879 2.505 ( 13.280 12.562 0.000) 18.280 3.381 ( 7.587 13.646 0.000) 15.614 3.936 ( 20.943 15.742 0.000) 26.199 3.937 ( -6.837 -7.607 0.000) 10.228 4.591 ( 41.951 32.927 0.000) 53.330 5.911 ( 11.488 24.975 0.000) 27.491 6.536 ( 14.710 20.951 0.000) 25.600 7.400 ( 4.825 5.745 0.000) 7.503 8.210 ( 44.572 35.916 0.000) 57.242 8.244 ( 15.912 12.439 0.000) 20.197 8.687 ( 52.211 42.702 0.000) 67.450 11.204 ( 1.460 -0.342 0.000) 1.500 11.471 ( -2.850 8.026 0.000) 8.517 11.691 ( -6.960 9.521 0.000) 11.794 12.115 ( 6.663 0.323 0.000) 6.671 12.458 ( 8.112 6.293 0.000) 10.267 12.464 ( 20.296 -5.569 0.000) 21.047 13.093 ( 8.077 21.755 0.000) 23.206 14.454 ( -0.889 -0.703 0.000) 1.134 14.696 ( 2.128 -0.834 0.000) 2.286 14.902 ( -15.449 -14.933 0.000) 21.486 16.513 ( -2.498 -1.822 0.000) 3.092 16.793 ( -1.646 -4.131 0.000) 4.447 16.885 ( -2.039 0.102 0.000) 2.041 17.530 ( -2.451 -2.851 0.000) 3.760 18.489 ( -15.516 -13.230 0.000) 20.390 20.891 ( -24.944 -24.092 0.000) 34.679 21.117 ( 3.441 3.198 0.000) 4.697 21.316 ( -1.499 -2.846 0.000) 3.216 ======================= Grid point 23 (14/111) ======================= q-point: ( 0.22 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.747 ( 5.673 4.095 0.000) 6.997 2.859 ( 12.655 23.841 0.000) 26.992 3.645 ( 6.838 14.482 0.000) 16.016 3.744 ( -7.322 -6.467 0.000) 9.769 4.481 ( 24.359 16.078 0.000) 29.186 5.575 ( 38.886 25.984 0.000) 46.768 6.329 ( 7.361 26.557 0.000) 27.558 7.018 ( 16.355 22.243 0.000) 27.609 7.586 ( 8.357 8.606 0.000) 11.996 8.656 ( 17.922 11.288 0.000) 21.181 9.277 ( 42.194 28.406 0.000) 50.865 10.021 ( 56.307 37.524 0.000) 67.664 11.245 ( 0.729 4.142 0.000) 4.205 11.522 ( 0.028 6.732 0.000) 6.732 11.698 ( -3.405 9.683 0.000) 10.264 12.185 ( 1.380 -0.648 0.000) 1.525 12.668 ( 10.757 3.736 0.000) 11.388 12.713 ( 13.241 -2.613 0.000) 13.496 13.443 ( 7.790 18.929 0.000) 20.469 14.466 ( 1.854 1.580 0.000) 2.436 14.546 ( -8.132 -7.568 0.000) 11.109 14.815 ( 8.400 0.842 0.000) 8.442 16.420 ( -5.303 -3.416 0.000) 6.308 16.721 ( -0.997 -5.784 0.000) 5.869 16.847 ( -2.953 0.929 0.000) 3.095 17.478 ( -0.795 -1.644 0.000) 1.826 18.116 ( -14.571 -9.573 0.000) 17.435 20.257 ( -23.334 -20.402 0.000) 30.996 21.088 ( -5.593 -5.066 0.000) 7.546 21.195 ( -6.772 -7.762 0.000) 10.301 ======================= Grid point 24 (15/111) ======================= q-point: ( 0.28 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.797 ( -0.218 -2.080 0.000) 2.092 3.251 ( 8.788 15.580 0.000) 17.888 3.579 ( -6.780 0.399 0.000) 6.792 3.890 ( 5.062 14.279 0.000) 15.150 5.077 ( 26.471 16.285 0.000) 31.079 6.418 ( 33.404 19.372 0.000) 38.614 6.679 ( 2.928 26.781 0.000) 26.941 7.513 ( 15.638 21.756 0.000) 26.793 7.840 ( 10.070 10.041 0.000) 14.221 9.047 ( 15.762 7.970 0.000) 17.663 10.182 ( 34.806 21.369 0.000) 40.842 11.278 ( 50.255 23.833 0.000) 55.620 11.303 ( -1.073 8.019 0.000) 8.091 11.586 ( 1.378 2.705 0.000) 3.035 11.784 ( 3.001 14.783 0.000) 15.085 12.162 ( -1.518 -1.869 0.000) 2.408 12.861 ( 6.759 -1.594 0.000) 6.945 12.892 ( 11.109 3.178 0.000) 11.554 13.629 ( -5.585 11.261 0.000) 12.570 14.476 ( 4.523 -0.656 0.000) 4.570 14.548 ( 4.794 3.218 0.000) 5.774 15.088 ( 20.869 6.392 0.000) 21.826 16.271 ( -7.384 -4.306 0.000) 8.547 16.651 ( 0.494 -7.064 0.000) 7.081 16.807 ( -3.501 2.279 0.000) 4.177 17.473 ( 1.230 -0.240 0.000) 1.253 17.821 ( -11.330 -4.668 0.000) 12.254 19.699 ( -20.406 -16.864 0.000) 26.473 20.840 ( -13.516 -11.312 0.000) 17.625 20.930 ( -12.729 -12.261 0.000) 17.673 ======================= Grid point 25 (16/111) ======================= q-point: ( 0.33 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.726 ( -2.873 -5.471 0.000) 6.179 3.325 ( -2.069 -6.518 0.000) 6.838 3.661 ( 0.678 21.339 0.000) 21.350 4.093 ( 2.546 13.290 0.000) 13.532 5.686 ( 26.014 15.033 0.000) 30.046 6.953 ( -0.335 25.008 0.000) 25.010 7.090 ( 25.508 13.682 0.000) 28.945 7.961 ( 12.188 19.929 0.000) 23.361 8.110 ( 9.450 10.408 0.000) 14.059 9.316 ( 8.924 2.479 0.000) 9.262 10.886 ( 26.532 15.843 0.000) 30.902 11.363 ( -2.674 10.456 0.000) 10.792 11.600 ( -0.158 -2.195 0.000) 2.200 11.744 ( 4.539 3.342 0.000) 5.636 12.135 ( 0.966 -1.493 0.000) 1.779 12.457 ( 34.293 18.401 0.000) 38.918 12.942 ( 5.816 1.585 0.000) 6.028 13.097 ( 8.979 3.116 0.000) 9.504 13.547 ( -10.297 8.612 0.000) 13.424 14.584 ( 6.105 -0.531 0.000) 6.128 14.681 ( 6.438 3.517 0.000) 7.336 15.660 ( 33.976 11.540 0.000) 35.882 16.096 ( -7.861 -4.152 0.000) 8.890 16.607 ( 2.460 -6.664 0.000) 7.104 16.779 ( -3.499 4.575 0.000) 5.759 17.512 ( 2.805 0.983 0.000) 2.972 17.650 ( -5.948 0.269 0.000) 5.954 19.232 ( -16.642 -13.527 0.000) 21.446 20.421 ( -19.486 -15.312 0.000) 24.782 20.529 ( -17.686 -15.405 0.000) 23.454 ======================= Grid point 26 (17/111) ======================= q-point: ( 0.39 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.618 ( -2.302 -6.331 0.000) 6.737 3.219 ( -2.311 -5.447 0.000) 5.917 3.859 ( -2.042 19.359 0.000) 19.466 4.235 ( -0.423 11.798 0.000) 11.806 6.224 ( 20.775 10.837 0.000) 23.431 7.150 ( -4.635 23.668 0.000) 24.118 7.557 ( 17.148 6.557 0.000) 18.359 8.303 ( 6.203 16.911 0.000) 18.013 8.357 ( 6.971 10.679 0.000) 12.753 9.388 ( 0.579 -3.671 0.000) 3.716 11.407 ( 19.642 9.105 0.000) 21.649 11.414 ( -4.206 11.524 0.000) 12.268 11.557 ( -0.183 -4.507 0.000) 4.511 11.837 ( 2.283 6.704 0.000) 7.082 12.165 ( 3.849 -1.795 0.000) 4.246 12.699 ( -1.856 -8.626 0.000) 8.823 13.105 ( -5.130 9.088 0.000) 10.436 13.251 ( 5.623 2.425 0.000) 6.124 13.749 ( 22.894 14.141 0.000) 26.910 14.633 ( 1.776 -4.008 0.000) 4.384 14.820 ( 5.830 2.487 0.000) 6.338 15.936 ( -6.356 -2.833 0.000) 6.959 16.357 ( 31.944 4.072 0.000) 32.203 16.610 ( 4.125 -3.412 0.000) 5.353 16.810 ( 1.195 12.122 0.000) 12.181 17.580 ( 3.273 1.642 0.000) 3.662 17.618 ( -0.253 2.733 0.000) 2.744 18.873 ( -11.481 -9.940 0.000) 15.186 19.908 ( -21.129 -15.761 0.000) 26.360 20.055 ( -18.653 -15.383 0.000) 24.178 ======================= Grid point 27 (18/111) ======================= q-point: ( 0.44 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.543 ( 0.611 -5.255 0.000) 5.291 3.154 ( -0.051 -3.363 0.000) 3.364 3.963 ( -6.466 16.523 0.000) 17.744 4.308 ( -3.624 10.034 0.000) 10.669 6.557 ( 8.894 2.974 0.000) 9.379 7.256 ( -9.099 21.259 0.000) 23.124 7.797 ( 7.195 -0.117 0.000) 7.196 8.491 ( -1.688 12.738 0.000) 12.849 8.537 ( 0.910 9.979 0.000) 10.021 9.316 ( -0.678 -6.386 0.000) 6.421 11.443 ( -5.790 11.591 0.000) 12.957 11.523 ( 1.636 -4.586 0.000) 4.869 11.679 ( 8.496 -3.840 0.000) 9.324 12.012 ( 4.196 15.703 0.000) 16.254 12.207 ( 3.506 -3.423 0.000) 4.900 12.490 ( -8.353 -9.115 0.000) 12.364 13.060 ( -6.391 7.563 0.000) 9.902 13.332 ( 1.893 0.922 0.000) 2.106 14.255 ( 19.826 6.323 0.000) 20.810 14.550 ( -4.707 -8.598 0.000) 9.802 14.910 ( 2.743 0.324 0.000) 2.762 15.838 ( -2.825 -0.470 0.000) 2.864 16.587 ( 4.632 -4.611 0.000) 6.536 16.665 ( 2.177 -1.145 0.000) 2.460 17.197 ( 18.283 12.169 0.000) 21.963 17.629 ( -2.315 -0.449 0.000) 2.358 17.640 ( 1.601 1.025 0.000) 1.901 18.663 ( -3.611 -5.231 0.000) 6.356 19.483 ( -10.677 -8.548 0.000) 13.678 19.670 ( -9.096 -8.657 0.000) 12.557 ======================= Grid point 39 (19/111) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.393 ( 16.594 28.742 0.000) 33.189 2.450 ( 9.917 17.177 0.000) 19.834 3.398 ( 8.747 15.150 0.000) 17.494 3.821 ( 11.904 20.618 0.000) 23.808 3.959 ( -5.173 -8.959 0.000) 10.345 4.372 ( 26.129 45.257 0.000) 52.258 5.959 ( 15.701 27.196 0.000) 31.403 6.527 ( 13.409 23.225 0.000) 26.818 7.390 ( 3.543 6.136 0.000) 7.086 7.987 ( 27.338 47.352 0.000) 54.677 8.164 ( 9.249 16.019 0.000) 18.497 8.436 ( 31.950 55.338 0.000) 63.899 11.186 ( 0.660 1.143 0.000) 1.320 11.567 ( 2.750 4.763 0.000) 5.500 11.919 ( 1.023 1.772 0.000) 2.046 12.030 ( 2.464 4.268 0.000) 4.928 12.136 ( 5.849 10.131 0.000) 11.699 12.423 ( 4.119 7.135 0.000) 8.238 13.142 ( 10.832 18.762 0.000) 21.664 14.460 ( -0.754 -1.307 0.000) 1.509 14.668 ( -0.029 -0.050 0.000) 0.058 14.966 ( -11.877 -20.571 0.000) 23.754 16.525 ( -1.137 -1.970 0.000) 2.274 16.784 ( -2.590 -4.486 0.000) 5.180 16.906 ( -0.222 -0.384 0.000) 0.443 17.536 ( -2.110 -3.654 0.000) 4.220 18.560 ( -9.922 -17.185 0.000) 19.843 20.987 ( -17.555 -30.406 0.000) 35.110 21.101 ( 3.274 5.671 0.000) 6.548 21.312 ( -1.310 -2.268 0.000) 2.619 ======================= Grid point 40 (20/111) ======================= q-point: ( 0.17 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.702 ( 5.461 6.805 0.000) 8.725 2.917 ( 12.177 26.770 0.000) 29.409 3.703 ( 7.153 18.378 0.000) 19.721 3.791 ( -5.245 -5.996 0.000) 7.966 4.275 ( 18.414 18.749 0.000) 26.279 5.256 ( 30.823 34.085 0.000) 45.954 6.496 ( 11.376 33.119 0.000) 35.018 7.009 ( 14.205 26.026 0.000) 29.650 7.553 ( 6.349 9.747 0.000) 11.632 8.509 ( 13.166 14.415 0.000) 19.523 8.925 ( 33.456 36.054 0.000) 49.185 9.583 ( 41.681 47.455 0.000) 63.161 11.251 ( 3.057 4.715 0.000) 5.619 11.634 ( -1.964 7.558 0.000) 7.809 11.898 ( -6.342 8.968 0.000) 10.984 12.133 ( 4.553 2.125 0.000) 5.025 12.438 ( 16.543 4.434 0.000) 17.127 12.550 ( 5.835 3.028 0.000) 6.574 13.506 ( 9.166 20.492 0.000) 22.449 14.457 ( 0.807 1.132 0.000) 1.390 14.611 ( -9.435 -10.136 0.000) 13.848 14.699 ( 3.650 -2.704 0.000) 4.542 16.460 ( -3.342 -3.587 0.000) 4.903 16.681 ( -2.557 -7.137 0.000) 7.581 16.897 ( -1.197 1.048 0.000) 1.591 17.475 ( -1.285 -2.486 0.000) 2.798 18.231 ( -10.993 -12.586 0.000) 16.711 20.393 ( -19.045 -25.800 0.000) 32.068 21.113 ( -2.925 -3.963 0.000) 4.925 21.210 ( -4.762 -8.132 0.000) 9.424 ======================= Grid point 41 (21/111) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 492 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.774 ( 0.418 -1.560 0.000) 1.615 3.279 ( 4.788 11.359 0.000) 12.327 3.718 ( -2.476 10.445 0.000) 10.734 3.992 ( 4.199 20.162 0.000) 20.595 4.812 ( 23.261 17.419 0.000) 29.061 6.071 ( 30.582 23.907 0.000) 38.817 6.974 ( 3.320 37.735 0.000) 37.881 7.513 ( 13.869 27.060 0.000) 30.407 7.791 ( 8.550 12.101 0.000) 14.816 8.876 ( 14.281 11.168 0.000) 18.129 9.812 ( 34.149 25.743 0.000) 42.765 10.737 ( 44.062 34.459 0.000) 55.937 11.367 ( 3.167 7.306 0.000) 7.963 11.651 ( -3.561 5.270 0.000) 6.360 11.915 ( -2.077 10.971 0.000) 11.165 12.180 ( -1.188 1.174 0.000) 1.671 12.716 ( 11.271 1.485 0.000) 11.368 12.718 ( 10.440 3.884 0.000) 11.139 13.828 ( 2.064 20.339 0.000) 20.444 14.419 ( -2.043 -5.253 0.000) 5.636 14.511 ( 3.066 2.981 0.000) 4.276 14.821 ( 13.282 -0.309 0.000) 13.285 16.341 ( -5.735 -4.560 0.000) 7.327 16.564 ( -1.013 -9.744 0.000) 9.797 16.888 ( -2.198 3.181 0.000) 3.867 17.451 ( 0.534 -0.976 0.000) 1.113 17.954 ( -9.953 -6.695 0.000) 11.995 19.842 ( -18.148 -21.355 0.000) 28.025 20.925 ( -9.923 -11.524 0.000) 15.208 20.985 ( -9.129 -13.521 0.000) 16.315 ======================= Grid point 42 (22/111) ======================= q-point: ( 0.28 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.708 ( -2.511 -6.985 0.000) 7.422 3.292 ( -1.729 -6.109 0.000) 6.349 3.924 ( -0.537 28.623 0.000) 28.628 4.236 ( 0.910 20.335 0.000) 20.356 5.395 ( 25.334 15.740 0.000) 29.825 6.752 ( 26.866 14.258 0.000) 30.415 7.350 ( -3.952 40.063 0.000) 40.257 7.999 ( 11.438 26.852 0.000) 29.187 8.070 ( 9.107 13.203 0.000) 16.039 9.185 ( 10.746 6.478 0.000) 12.547 10.578 ( 29.429 18.791 0.000) 34.917 11.491 ( 1.907 8.545 0.000) 8.755 11.587 ( 21.954 9.553 0.000) 23.943 11.610 ( -4.010 -0.398 0.000) 4.029 12.144 ( -3.364 1.436 0.000) 3.658 12.165 ( 19.028 20.407 0.000) 27.901 12.872 ( 4.766 3.689 0.000) 6.027 12.942 ( 12.198 2.211 0.000) 12.397 13.879 ( -13.788 13.719 0.000) 19.450 14.456 ( 6.943 -1.430 0.000) 7.088 14.615 ( 5.097 3.441 0.000) 6.149 15.202 ( 28.748 4.975 0.000) 29.175 16.184 ( -7.164 -4.536 0.000) 8.479 16.472 ( 2.362 -10.334 0.000) 10.601 16.890 ( -2.727 6.047 0.000) 6.634 17.474 ( 2.402 0.542 0.000) 2.462 17.768 ( -7.300 -0.981 0.000) 7.366 19.359 ( -15.920 -17.435 0.000) 23.610 20.563 ( -15.709 -16.613 0.000) 22.864 20.634 ( -13.849 -17.559 0.000) 22.363 ======================= Grid point 43 (23/111) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 492 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.577 ( -2.472 -9.509 0.000) 9.825 3.191 ( -1.830 -6.753 0.000) 6.997 4.173 ( -4.722 29.573 0.000) 29.948 4.420 ( -2.482 19.442 0.000) 19.600 5.957 ( 23.347 12.084 0.000) 26.289 7.256 ( 20.002 6.185 0.000) 20.936 7.633 ( -8.757 39.388 0.000) 40.350 8.353 ( 8.162 14.153 0.000) 16.338 8.413 ( 6.345 25.339 0.000) 26.122 9.340 ( 2.650 0.685 0.000) 2.737 11.168 ( 21.001 12.318 0.000) 24.347 11.509 ( -1.542 -7.129 0.000) 7.294 11.605 ( -1.387 11.366 0.000) 11.450 11.827 ( 6.581 5.067 0.000) 8.305 12.117 ( -1.317 1.311 0.000) 1.858 12.619 ( 7.286 2.081 0.000) 7.577 13.104 ( 15.561 11.934 0.000) 19.611 13.151 ( 9.108 2.436 0.000) 9.428 13.766 ( -9.599 12.276 0.000) 15.583 14.529 ( 4.443 -5.000 0.000) 6.688 14.742 ( 5.903 2.612 0.000) 6.455 15.821 ( 34.773 4.526 0.000) 35.066 16.021 ( -6.897 -3.388 0.000) 7.684 16.458 ( 6.574 -7.464 0.000) 9.946 16.928 ( -1.385 10.155 0.000) 10.249 17.538 ( 3.504 1.762 0.000) 3.922 17.684 ( -3.702 2.587 0.000) 4.516 18.961 ( -12.401 -13.843 0.000) 18.585 20.085 ( -19.150 -18.441 0.000) 26.586 20.187 ( -16.545 -18.841 0.000) 25.074 ======================= Grid point 44 (24/111) ======================= q-point: ( 0.39 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.459 ( 0.242 -9.522 0.000) 9.525 3.112 ( -0.255 -5.257 0.000) 5.264 4.333 ( -9.804 27.933 0.000) 29.604 4.533 ( -5.907 17.944 0.000) 18.892 6.386 ( 15.540 5.343 0.000) 16.433 7.552 ( 9.793 2.469 0.000) 10.100 7.824 ( -11.356 33.798 0.000) 35.655 8.621 ( 5.333 16.005 0.000) 16.870 8.696 ( -1.186 22.220 0.000) 22.252 9.293 ( -4.495 -5.071 0.000) 6.776 11.427 ( 1.517 -8.399 0.000) 8.535 11.503 ( 10.240 1.140 0.000) 10.303 11.677 ( -3.836 11.844 0.000) 12.450 12.041 ( 8.913 12.906 0.000) 15.685 12.119 ( 0.892 -0.692 0.000) 1.129 12.573 ( -7.662 -3.167 0.000) 8.290 13.277 ( -7.045 8.317 0.000) 10.900 13.290 ( 4.715 1.458 0.000) 4.935 13.970 ( 17.948 7.765 0.000) 19.556 14.495 ( -0.188 -9.894 0.000) 9.896 14.852 ( 4.513 0.745 0.000) 4.574 15.896 ( -4.680 -1.238 0.000) 4.840 16.325 ( 20.624 -5.459 0.000) 21.334 16.546 ( 8.883 -3.157 0.000) 9.427 17.094 ( 7.982 14.285 0.000) 16.364 17.616 ( 2.897 2.137 0.000) 3.600 17.669 ( -1.975 1.935 0.000) 2.765 18.677 ( -6.583 -9.890 0.000) 11.880 19.602 ( -15.847 -14.605 0.000) 21.551 19.749 ( -13.109 -14.980 0.000) 19.905 ======================= Grid point 45 (25/111) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.413 ( 4.423 -7.660 0.000) 8.845 3.083 ( 2.098 -3.633 0.000) 4.195 4.387 ( -14.721 25.498 0.000) 29.443 4.571 ( -9.305 16.117 0.000) 18.610 6.552 ( 2.006 -3.475 0.000) 4.013 7.646 ( 0.043 -0.074 0.000) 0.086 7.897 ( -15.804 27.374 0.000) 31.609 8.782 ( -8.018 13.887 0.000) 16.035 8.797 ( -10.135 17.555 0.000) 20.270 9.187 ( 3.048 -5.279 0.000) 6.096 11.399 ( 4.430 -7.674 0.000) 8.861 11.585 ( 2.987 -5.174 0.000) 5.974 11.703 ( -6.489 11.239 0.000) 12.977 12.125 ( 1.261 -2.184 0.000) 2.522 12.323 ( -6.939 12.018 0.000) 13.877 12.359 ( 0.723 -1.252 0.000) 1.446 13.235 ( -5.762 9.979 0.000) 11.523 13.337 ( 0.316 -0.548 0.000) 0.633 14.295 ( 3.119 -5.402 0.000) 6.237 14.332 ( 5.306 -9.190 0.000) 10.612 14.896 ( 0.979 -1.696 0.000) 1.958 15.848 ( -0.794 1.375 0.000) 1.588 16.450 ( 5.801 -10.047 0.000) 11.601 16.617 ( 2.653 -4.594 0.000) 5.305 17.324 ( -0.772 1.336 0.000) 1.543 17.633 ( -1.079 1.868 0.000) 2.157 17.656 ( -0.390 0.675 0.000) 0.780 18.566 ( 2.629 -4.554 0.000) 5.259 19.370 ( 1.657 -2.871 0.000) 3.315 19.541 ( 2.516 -4.358 0.000) 5.032 ======================= Grid point 59 (26/111) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.761 ( -0.411 -0.711 0.000) 0.821 3.294 ( 4.133 7.159 0.000) 8.266 3.806 ( 6.639 11.500 0.000) 13.279 4.075 ( 10.760 18.636 0.000) 21.519 4.681 ( 13.064 22.627 0.000) 26.128 5.914 ( 18.550 32.129 0.000) 37.099 7.164 ( 19.292 33.415 0.000) 38.584 7.532 ( 15.398 26.670 0.000) 30.795 7.779 ( 7.488 12.970 0.000) 14.977 8.806 ( 8.887 15.393 0.000) 17.774 9.622 ( 20.097 34.809 0.000) 40.194 10.522 ( 26.891 46.576 0.000) 53.781 11.369 ( 3.889 6.736 0.000) 7.778 11.725 ( 0.478 0.828 0.000) 0.956 12.005 ( 1.969 3.411 0.000) 3.939 12.209 ( 2.833 4.908 0.000) 5.667 12.605 ( 2.238 3.876 0.000) 4.475 12.633 ( 7.378 12.778 0.000) 14.755 13.916 ( 12.309 21.320 0.000) 24.618 14.429 ( -4.400 -7.620 0.000) 8.799 14.500 ( 1.828 3.166 0.000) 3.656 14.682 ( 0.463 0.802 0.000) 0.926 16.369 ( -3.274 -5.670 0.000) 6.547 16.521 ( -5.038 -8.725 0.000) 10.075 16.925 ( 1.044 1.808 0.000) 2.088 17.440 ( -0.480 -0.831 0.000) 0.960 18.008 ( -5.609 -9.715 0.000) 11.218 19.892 ( -14.289 -24.750 0.000) 28.579 20.955 ( -7.037 -12.189 0.000) 14.074 20.992 ( -8.079 -13.994 0.000) 16.159 ======================= Grid point 60 (27/111) ======================= q-point: ( 0.22 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.686 ( -3.358 -7.169 0.000) 7.916 3.270 ( -2.676 -5.895 0.000) 6.474 4.165 ( 7.396 27.930 0.000) 28.893 4.413 ( 5.021 21.712 0.000) 22.286 5.165 ( 19.519 18.420 0.000) 26.839 6.502 ( 20.058 19.578 0.000) 28.028 7.764 ( 6.929 41.014 0.000) 41.595 8.053 ( 14.513 27.167 0.000) 30.800 8.055 ( 8.697 14.400 0.000) 16.822 9.099 ( 9.303 11.372 0.000) 14.692 10.299 ( 25.009 24.146 0.000) 34.763 11.330 ( 23.002 23.590 0.000) 32.948 11.495 ( 3.419 5.080 0.000) 6.124 11.670 ( -4.100 -4.244 0.000) 5.901 12.134 ( 7.317 13.381 0.000) 15.251 12.274 ( -3.412 8.385 0.000) 9.053 12.751 ( 10.961 2.815 0.000) 11.316 12.849 ( 4.975 7.811 0.000) 9.261 14.239 ( -8.271 15.863 0.000) 17.890 14.355 ( 4.924 4.337 0.000) 6.562 14.579 ( 3.239 3.739 0.000) 4.947 14.798 ( 18.271 -2.202 0.000) 18.403 16.240 ( -5.087 -5.668 0.000) 7.616 16.361 ( -2.037 -10.090 0.000) 10.294 16.969 ( 0.266 4.980 0.000) 4.987 17.447 ( 1.353 0.780 0.000) 1.561 17.853 ( -4.849 -3.594 0.000) 6.036 19.427 ( -13.892 -20.507 0.000) 24.770 20.636 ( -12.691 -17.559 0.000) 21.665 20.665 ( -11.133 -18.860 0.000) 21.901 ======================= Grid point 61 (28/111) ======================= q-point: ( 0.28 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.528 ( -3.935 -10.879 0.000) 11.569 3.159 ( -2.404 -6.715 0.000) 7.132 4.532 ( 0.422 31.778 0.000) 31.780 4.669 ( -0.778 22.870 0.000) 22.883 5.686 ( 22.149 13.503 0.000) 25.941 6.973 ( 18.991 7.958 0.000) 20.591 8.197 ( -5.026 44.072 0.000) 44.358 8.351 ( 8.904 15.074 0.000) 17.507 8.545 ( 10.342 28.039 0.000) 29.885 9.318 ( 4.681 7.357 0.000) 8.720 10.927 ( 23.494 16.912 0.000) 28.948 11.485 ( -4.722 -7.935 0.000) 9.234 11.621 ( 3.819 -0.610 0.000) 3.867 11.708 ( 10.646 3.521 0.000) 11.214 12.279 ( -7.191 12.283 0.000) 14.233 12.527 ( 12.866 16.717 0.000) 21.095 12.989 ( 12.360 2.639 0.000) 12.638 12.996 ( 7.472 7.407 0.000) 10.521 14.118 ( -14.013 7.442 0.000) 15.866 14.442 ( -0.626 1.854 0.000) 1.957 14.679 ( 4.459 3.061 0.000) 5.408 15.279 ( 32.758 3.025 0.000) 32.897 16.093 ( -5.861 -4.553 0.000) 7.422 16.281 ( 3.875 -8.037 0.000) 8.922 17.037 ( 0.009 8.589 0.000) 8.589 17.500 ( 3.021 2.260 0.000) 3.773 17.769 ( -3.622 0.716 0.000) 3.693 19.019 ( -12.113 -16.833 0.000) 20.738 20.197 ( -16.329 -20.112 0.000) 25.907 20.249 ( -13.912 -21.053 0.000) 25.234 ======================= Grid point 62 (29/111) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.362 ( -1.685 -11.962 0.000) 12.080 3.067 ( -1.000 -5.718 0.000) 5.805 4.793 ( -7.216 32.602 0.000) 33.391 4.837 ( -5.537 22.358 0.000) 23.034 6.148 ( 18.918 7.026 0.000) 20.181 7.300 ( 15.597 -1.606 0.000) 15.679 8.472 ( -13.384 43.854 0.000) 45.851 8.654 ( 8.793 15.645 0.000) 17.947 8.931 ( 2.770 26.571 0.000) 26.715 9.375 ( -4.893 3.690 0.000) 6.129 11.326 ( -1.441 -11.076 0.000) 11.169 11.359 ( 11.390 7.219 0.000) 13.485 11.676 ( 5.206 -4.845 0.000) 7.111 11.951 ( 14.035 7.681 0.000) 15.999 12.280 ( -8.493 15.020 0.000) 17.255 12.677 ( -4.379 4.728 0.000) 6.444 13.193 ( 8.534 1.734 0.000) 8.709 13.310 ( 13.288 8.405 0.000) 15.723 13.967 ( -8.591 5.936 0.000) 10.442 14.401 ( -1.030 -6.881 0.000) 6.958 14.782 ( 4.583 1.422 0.000) 4.799 15.841 ( 29.501 -2.006 0.000) 29.569 15.963 ( -5.003 -2.493 0.000) 5.590 16.340 ( 9.559 -4.330 0.000) 10.494 17.151 ( 2.112 11.762 0.000) 11.950 17.587 ( 3.539 3.363 0.000) 4.882 17.732 ( -2.727 1.898 0.000) 3.323 18.691 ( -8.505 -13.454 0.000) 15.917 19.718 ( -16.285 -18.134 0.000) 24.374 19.809 ( -13.267 -18.939 0.000) 23.124 ======================= Grid point 63 (30/111) ======================= q-point: ( 0.39 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.256 ( 2.814 -10.685 0.000) 11.049 3.016 ( 0.983 -4.340 0.000) 4.450 4.921 ( -9.611 20.879 0.000) 22.985 4.925 ( -14.181 31.309 0.000) 34.371 6.428 ( 9.463 -1.161 0.000) 9.534 7.469 ( 10.004 -8.681 0.000) 13.245 8.607 ( -20.166 41.800 0.000) 46.410 8.958 ( 8.356 15.900 0.000) 17.962 9.145 ( -6.436 22.367 0.000) 23.274 9.230 ( -13.811 0.834 0.000) 13.836 11.237 ( 3.517 -10.396 0.000) 10.974 11.498 ( 3.213 -0.378 0.000) 3.235 11.702 ( 5.811 -8.827 0.000) 10.568 12.283 ( -9.259 16.297 0.000) 18.744 12.290 ( 10.872 11.735 0.000) 15.997 12.578 ( -10.136 2.452 0.000) 10.428 13.304 ( 3.412 -0.203 0.000) 3.418 13.434 ( -5.310 7.769 0.000) 9.410 14.038 ( 12.496 -2.472 0.000) 12.738 14.274 ( -3.679 -10.014 0.000) 10.669 14.850 ( 2.694 -0.819 0.000) 2.816 15.885 ( -2.442 0.012 0.000) 2.442 16.169 ( 15.291 -10.307 0.000) 18.440 16.469 ( 8.441 -5.085 0.000) 9.855 17.332 ( 4.340 9.491 0.000) 10.436 17.667 ( 1.265 3.090 0.000) 3.339 17.691 ( -3.513 0.518 0.000) 3.551 18.487 ( -1.366 -9.285 0.000) 9.385 19.359 ( -6.980 -9.535 0.000) 11.817 19.489 ( -4.670 -10.998 0.000) 11.949 ======================= Grid point 78 (31/111) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.507 ( -6.039 -10.459 0.000) 12.077 3.146 ( -3.536 -6.125 0.000) 7.072 4.701 ( 14.704 25.468 0.000) 29.408 4.814 ( 10.509 18.202 0.000) 21.018 5.539 ( 11.281 19.539 0.000) 22.561 6.836 ( 8.233 14.260 0.000) 16.466 8.349 ( 8.808 15.256 0.000) 17.617 8.526 ( 19.687 34.099 0.000) 39.374 8.566 ( 14.556 25.212 0.000) 29.112 9.316 ( 5.954 10.313 0.000) 11.909 10.782 ( 14.514 25.139 0.000) 29.028 11.505 ( -6.359 -11.014 0.000) 12.718 11.557 ( 0.456 0.789 0.000) 0.912 11.620 ( 4.455 7.716 0.000) 8.909 12.451 ( 4.531 7.847 0.000) 9.061 12.507 ( 13.188 22.842 0.000) 26.375 12.855 ( 4.710 8.157 0.000) 9.419 12.972 ( 2.540 4.400 0.000) 5.081 14.224 ( -2.889 -5.004 0.000) 5.778 14.656 ( 2.328 4.032 0.000) 4.655 14.686 ( -1.161 -2.011 0.000) 2.322 14.833 ( 13.412 23.231 0.000) 26.825 16.122 ( -3.532 -6.117 0.000) 7.064 16.204 ( -2.879 -4.987 0.000) 5.758 17.081 ( 3.638 6.301 0.000) 7.275 17.485 ( 1.781 3.085 0.000) 3.562 17.805 ( -0.882 -1.527 0.000) 1.763 19.040 ( -10.738 -18.599 0.000) 21.476 20.245 ( -12.664 -21.934 0.000) 25.328 20.255 ( -12.710 -22.014 0.000) 25.420 ======================= Grid point 79 (32/111) ======================= q-point: ( 0.28 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.296 ( -4.891 -12.130 0.000) 13.079 3.039 ( -2.205 -5.344 0.000) 5.781 5.110 ( 1.300 21.181 0.000) 21.221 5.143 ( 4.788 29.623 0.000) 30.008 5.920 ( 15.368 10.208 0.000) 18.450 7.064 ( 9.567 1.332 0.000) 9.659 8.649 ( 8.853 14.743 0.000) 17.197 8.985 ( 3.060 31.734 0.000) 31.881 9.111 ( 8.698 30.935 0.000) 32.134 9.481 ( 1.269 9.002 0.000) 9.091 11.260 ( 13.921 17.500 0.000) 22.362 11.272 ( -5.892 -12.556 0.000) 13.869 11.541 ( 1.403 -6.830 0.000) 6.973 11.762 ( 10.318 2.799 0.000) 10.691 12.561 ( -4.056 14.469 0.000) 15.026 12.845 ( -3.043 15.537 0.000) 15.832 13.048 ( 9.715 3.405 0.000) 10.294 13.114 ( 14.803 3.863 0.000) 15.298 14.097 ( -4.999 -7.211 0.000) 8.774 14.527 ( -13.455 2.341 0.000) 13.657 14.734 ( 2.973 2.502 0.000) 3.885 15.357 ( 25.797 6.403 0.000) 26.580 16.008 ( -3.775 -4.055 0.000) 5.540 16.182 ( 4.174 -1.871 0.000) 4.574 17.216 ( 3.122 9.259 0.000) 9.771 17.567 ( 3.271 4.503 0.000) 5.566 17.782 ( -1.486 0.326 0.000) 1.522 18.700 ( -9.232 -15.500 0.000) 18.041 19.794 ( -14.641 -20.085 0.000) 24.855 19.826 ( -11.984 -21.271 0.000) 24.415 ======================= Grid point 80 (33/111) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 492 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.125 ( -0.851 -11.448 0.000) 11.479 2.969 ( -0.422 -4.169 0.000) 4.191 5.278 ( -6.245 21.841 0.000) 22.716 5.433 ( -6.686 31.847 0.000) 32.541 6.226 ( 12.919 0.731 0.000) 12.940 7.192 ( 10.238 -9.331 0.000) 13.852 8.932 ( 8.388 11.794 0.000) 14.473 9.272 ( -8.000 34.450 0.000) 35.366 9.437 ( -2.153 24.624 0.000) 24.717 9.512 ( -8.800 10.362 0.000) 13.595 11.096 ( -0.156 -11.383 0.000) 11.384 11.486 ( 4.221 -12.895 0.000) 13.568 11.501 ( 0.472 9.250 0.000) 9.262 12.119 ( 21.903 8.752 0.000) 23.587 12.612 ( -7.886 16.886 0.000) 18.636 12.792 ( -12.214 5.769 0.000) 13.508 13.214 ( 6.924 0.190 0.000) 6.927 13.428 ( 13.527 2.898 0.000) 13.834 13.928 ( -4.417 -8.131 0.000) 9.253 14.319 ( -9.911 -2.013 0.000) 10.113 14.799 ( 2.675 0.413 0.000) 2.707 15.774 ( 20.133 -4.006 0.000) 20.528 15.923 ( -2.666 -1.599 0.000) 3.109 16.279 ( 7.977 -2.230 0.000) 8.283 17.367 ( 3.290 9.773 0.000) 10.312 17.674 ( 2.907 5.533 0.000) 6.250 17.747 ( -2.796 -0.522 0.000) 2.844 18.433 ( -5.100 -12.660 0.000) 13.649 19.399 ( -10.488 -13.568 0.000) 17.149 19.467 ( -7.546 -15.046 0.000) 16.832 ======================= Grid point 81 (34/111) ======================= q-point: ( 0.39 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.059 ( 5.018 -8.691 0.000) 10.035 2.944 ( 1.672 -2.895 0.000) 3.343 5.332 ( -11.654 20.185 0.000) 23.308 5.534 ( -17.060 29.549 0.000) 34.120 6.344 ( 4.110 -7.119 0.000) 8.221 7.233 ( 8.510 -14.740 0.000) 17.020 9.097 ( -0.627 1.086 0.000) 1.254 9.376 ( -19.422 33.639 0.000) 38.843 9.452 ( -10.140 17.563 0.000) 20.280 9.538 ( -9.647 16.709 0.000) 19.294 11.042 ( 5.024 -8.701 0.000) 10.048 11.454 ( 8.275 -14.334 0.000) 16.551 11.542 ( -3.731 6.462 0.000) 7.462 12.518 ( -4.771 8.263 0.000) 9.541 12.572 ( 1.061 -1.838 0.000) 2.123 12.628 ( -9.764 16.911 0.000) 19.527 13.275 ( 1.651 -2.859 0.000) 3.302 13.561 ( -0.805 1.394 0.000) 1.610 13.849 ( 5.473 -9.480 0.000) 10.947 14.206 ( -0.508 0.879 0.000) 1.015 14.825 ( 0.848 -1.468 0.000) 1.695 15.891 ( -0.282 0.489 0.000) 0.565 15.930 ( 7.610 -13.181 0.000) 15.220 16.348 ( 3.801 -6.584 0.000) 7.603 17.469 ( -2.747 4.758 0.000) 5.494 17.701 ( -0.351 0.608 0.000) 0.702 17.737 ( -2.241 3.882 0.000) 4.482 18.316 ( 4.525 -7.838 0.000) 9.050 19.231 ( 2.121 -3.673 0.000) 4.241 19.321 ( 3.576 -6.193 0.000) 7.151 ======================= Grid point 98 (35/111) ======================= q-point: ( 0.28 0.28 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.074 ( -5.638 -9.765 0.000) 11.276 2.952 ( -1.992 -3.450 0.000) 3.984 5.473 ( 8.663 15.006 0.000) 17.327 5.675 ( 13.636 23.619 0.000) 27.273 6.085 ( 3.750 6.495 0.000) 7.500 7.032 ( -2.395 -4.148 0.000) 4.790 8.919 ( 7.114 12.322 0.000) 14.229 9.462 ( 11.073 19.179 0.000) 22.146 9.652 ( 4.282 7.416 0.000) 8.563 9.653 ( 11.421 19.782 0.000) 22.842 11.038 ( -5.677 -9.833 0.000) 11.354 11.375 ( -5.458 -9.453 0.000) 10.916 11.626 ( 9.973 17.274 0.000) 19.947 11.862 ( 5.928 10.268 0.000) 11.857 12.799 ( 5.135 8.895 0.000) 10.271 13.055 ( -0.996 -1.725 0.000) 1.992 13.123 ( 2.375 4.114 0.000) 4.751 13.186 ( 5.320 9.214 0.000) 10.640 13.930 ( -4.418 -7.652 0.000) 8.836 14.447 ( -5.459 -9.456 0.000) 10.919 14.777 ( 1.020 1.767 0.000) 2.040 15.541 ( 6.200 10.739 0.000) 12.400 15.938 ( -1.644 -2.847 0.000) 3.288 16.194 ( 1.377 2.385 0.000) 2.754 17.390 ( 4.753 8.233 0.000) 9.507 17.677 ( 3.769 6.528 0.000) 7.538 17.769 ( -1.075 -1.863 0.000) 2.151 18.414 ( -7.698 -13.333 0.000) 15.396 19.434 ( -9.244 -16.012 0.000) 18.489 19.447 ( -9.112 -15.782 0.000) 18.224 ======================= Grid point 99 (36/111) ======================= q-point: ( 0.33 0.28 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.936 ( -0.231 -7.203 0.000) 7.206 2.905 ( -0.101 -2.224 0.000) 2.226 5.678 ( -4.375 18.331 0.000) 18.846 6.030 ( -4.036 28.427 0.000) 28.712 6.173 ( 6.183 -6.088 0.000) 8.677 6.935 ( 4.896 -16.661 0.000) 17.365 9.109 ( 3.141 6.262 0.000) 7.006 9.741 ( -4.330 10.848 0.000) 11.680 9.753 ( 2.115 16.187 0.000) 16.325 9.859 ( -5.765 14.339 0.000) 15.455 10.924 ( 0.590 -4.547 0.000) 4.585 11.206 ( 1.455 -14.570 0.000) 14.642 11.791 ( -8.799 20.146 0.000) 21.984 12.278 ( 26.217 7.356 0.000) 27.229 12.811 ( -18.809 -7.310 0.000) 20.180 12.907 ( -4.424 12.580 0.000) 13.335 13.192 ( 4.064 -2.603 0.000) 4.826 13.368 ( 10.811 -7.344 0.000) 13.070 13.863 ( -1.853 4.767 0.000) 5.114 14.239 ( -5.954 -7.173 0.000) 9.322 14.802 ( 0.809 -0.072 0.000) 0.813 15.709 ( 6.975 -2.257 0.000) 7.332 15.899 ( -0.741 -0.780 0.000) 1.076 16.243 ( 2.852 -1.395 0.000) 3.175 17.529 ( 2.162 6.702 0.000) 7.042 17.712 ( -2.100 -2.918 0.000) 3.596 17.806 ( 1.711 7.859 0.000) 8.043 18.194 ( -2.259 -11.516 0.000) 11.736 19.200 ( -3.818 -6.446 0.000) 7.492 19.235 ( -1.660 -8.282 0.000) 8.446 ======================= Grid point 117 (37/111) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 111 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.862 ( -0.000 -0.000 0.000) 0.000 2.883 ( -0.000 -0.000 0.000) 0.000 5.987 ( -6.357 -11.011 0.000) 12.714 5.987 ( 6.357 11.011 0.000) 12.714 6.541 ( -11.564 -20.029 0.000) 23.127 6.541 ( 11.564 20.029 0.000) 23.127 9.174 ( -0.000 -0.000 0.000) 0.000 9.860 ( -0.000 -0.000 0.000) 0.000 9.953 ( -1.840 -3.188 0.000) 3.681 9.953 ( 1.840 3.188 0.000) 3.681 10.963 ( -4.222 -7.313 0.000) 8.445 10.963 ( 4.222 7.313 0.000) 8.445 12.092 ( -0.000 -0.000 0.000) 0.000 12.494 ( -9.232 -15.990 0.000) 18.464 12.494 ( 9.232 15.990 0.000) 18.464 13.100 ( -3.513 -6.085 0.000) 7.027 13.100 ( 3.513 6.085 0.000) 7.027 13.293 ( -0.000 -0.000 0.000) 0.000 14.046 ( -5.630 -9.752 0.000) 11.260 14.046 ( 5.630 9.752 0.000) 11.260 14.800 ( -0.000 -0.000 0.000) 0.000 15.687 ( -0.000 -0.000 0.000) 0.000 15.892 ( -0.000 -0.000 0.000) 0.000 16.228 ( -0.000 -0.000 0.000) 0.000 17.638 ( -2.256 -3.907 0.000) 4.512 17.638 ( 2.256 3.907 0.000) 4.512 17.982 ( -4.954 -8.580 0.000) 9.908 17.982 ( 4.954 8.580 0.000) 9.908 19.145 ( -0.427 -0.740 0.000) 0.854 19.145 ( 0.427 0.740 0.000) 0.854 ======================= Grid point 343 (38/111) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.927 ( 0.000 -0.000 43.113) 43.113 0.927 ( 0.000 0.000 43.113) 43.113 1.552 ( -0.000 0.000 72.604) 72.604 2.468 ( 0.000 -0.000 -25.536) 25.536 2.468 ( 0.000 0.000 -25.536) 25.536 4.248 ( 0.000 -0.000 -48.469) 48.469 4.941 ( -0.000 0.000 13.227) 13.227 4.941 ( -0.000 0.000 13.227) 13.227 5.469 ( 0.000 0.000 -7.794) 7.794 5.469 ( 0.000 0.000 -7.794) 7.794 7.804 ( 0.000 0.000 28.831) 28.831 8.862 ( -0.000 0.000 -14.787) 14.787 11.494 ( -0.000 0.000 2.867) 2.867 11.494 ( 0.000 0.000 2.867) 2.867 11.697 ( 0.000 0.000 -6.048) 6.048 11.697 ( 0.000 -0.000 -6.048) 6.048 11.949 ( -0.000 0.000 5.161) 5.161 11.949 ( 0.000 -0.000 5.161) 5.161 12.104 ( 0.000 -0.000 -1.948) 1.948 12.104 ( -0.000 -0.000 -1.948) 1.948 16.518 ( 0.000 -0.000 2.013) 2.013 16.638 ( 0.000 0.000 -2.483) 2.483 16.931 ( 0.000 0.000 0.135) 0.135 16.931 ( -0.000 0.000 0.135) 0.135 16.939 ( 0.000 0.000 -0.134) 0.134 16.939 ( 0.000 -0.000 -0.134) 0.134 19.640 ( -0.000 -0.000 2.279) 2.279 19.751 ( 0.000 -0.000 -1.874) 1.874 22.632 ( 0.000 -0.000 2.307) 2.307 22.756 ( 0.000 -0.000 -2.311) 2.311 ======================= Grid point 344 (39/111) ======================= q-point: ( 0.06 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 342 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.044 ( 18.896 10.910 29.260) 36.500 1.149 ( 17.297 9.986 34.208) 39.612 2.174 ( 41.125 23.743 52.398) 70.715 2.538 ( 6.008 3.469 -24.128) 25.106 2.555 ( 7.490 4.324 -28.118) 29.418 4.219 ( -0.010 -0.006 -29.704) 29.704 5.037 ( 8.251 4.764 12.745) 15.912 5.369 ( 33.636 19.420 2.858) 38.944 5.552 ( 7.147 4.126 -7.659) 11.259 5.796 ( 27.377 15.806 -8.799) 32.814 7.797 ( -0.147 -0.085 22.285) 22.285 8.062 ( -34.841 -20.116 29.383) 49.819 11.438 ( -3.881 -2.241 3.189) 5.501 11.474 ( -1.345 -0.776 3.458) 3.791 11.665 ( -2.983 -1.723 -6.640) 7.481 11.736 ( 4.036 2.330 -7.358) 8.710 12.000 ( 5.110 2.950 6.085) 8.476 12.069 ( 10.208 5.894 8.057) 14.278 12.196 ( 6.686 3.860 -2.605) 8.148 12.924 ( 38.625 22.300 -50.260) 67.196 15.881 ( -33.168 -19.150 27.998) 47.442 16.393 ( -17.418 -10.056 -6.608) 21.170 16.689 ( -9.892 -5.711 8.066) 13.983 16.922 ( -0.824 -0.476 0.228) 0.978 16.934 ( -0.439 -0.253 -0.229) 0.556 17.215 ( 4.644 2.681 -22.088) 22.730 19.891 ( 10.958 6.326 11.271) 16.945 20.073 ( 23.304 13.455 -1.627) 26.959 21.830 ( -38.954 -22.490 36.269) 57.782 22.505 ( -20.675 -11.937 -5.490) 24.497 ======================= Grid point 345 (40/111) ======================= q-point: ( 0.11 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 342 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.616 ( 22.352 12.905 23.215) 34.715 1.652 ( 29.850 17.234 8.336) 35.461 2.728 ( 10.350 5.976 -20.733) 23.931 2.792 ( 13.216 7.630 -31.862) 35.329 3.165 ( 43.838 25.310 32.818) 60.327 4.275 ( 4.330 2.500 -6.364) 8.093 5.303 ( 14.681 8.476 11.576) 20.527 5.786 ( 13.234 7.640 -7.364) 16.963 6.333 ( 48.888 28.226 -1.025) 56.460 6.650 ( 46.214 26.682 -8.365) 54.015 7.589 ( -9.936 -5.737 20.999) 23.929 7.835 ( 4.339 2.505 8.559) 9.917 11.350 ( -3.487 -2.013 3.583) 5.390 11.454 ( -0.088 -0.051 6.919) 6.920 11.587 ( -3.288 -1.898 -5.903) 7.019 11.857 ( 6.120 3.533 -7.948) 10.635 12.163 ( 8.603 4.967 5.348) 11.282 12.368 ( 8.060 4.653 -2.990) 9.775 12.380 ( 16.486 9.518 11.068) 22.020 13.539 ( 18.017 10.402 -48.244) 52.538 15.329 ( -16.996 -9.813 22.346) 29.740 15.796 ( -28.405 -16.399 -4.631) 33.124 16.611 ( -1.126 -0.650 6.876) 6.998 16.895 ( -1.549 -0.895 0.427) 1.839 16.918 ( -1.024 -0.591 -0.430) 1.259 17.217 ( -2.702 -1.560 -24.593) 24.791 19.860 ( -13.183 -7.611 41.249) 43.969 20.600 ( 20.070 11.588 -3.604) 23.454 21.350 ( -6.144 -3.547 9.520) 11.873 21.908 ( -29.526 -17.047 -9.191) 35.311 ======================= Grid point 346 (41/111) ======================= q-point: ( 0.17 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 342 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.129 ( 22.251 12.847 16.426) 30.496 2.281 ( 23.989 13.850 5.235) 28.190 2.992 ( 12.530 7.234 -16.846) 22.207 3.123 ( 14.794 8.542 -31.892) 36.179 4.131 ( 40.622 23.453 14.163) 48.998 4.394 ( 6.389 3.689 11.973) 14.063 5.679 ( 17.793 10.273 10.527) 23.086 6.142 ( 17.767 10.258 -7.357) 21.794 7.443 ( 21.505 12.416 5.507) 25.435 7.554 ( 33.196 19.165 5.378) 38.706 7.839 ( 51.720 29.860 -5.583) 59.981 8.045 ( 18.034 10.412 -1.281) 20.863 11.288 ( -1.867 -1.078 4.029) 4.570 11.476 ( 1.938 1.119 10.237) 10.479 11.532 ( -1.323 -0.764 -5.373) 5.586 11.990 ( 5.012 2.894 -8.919) 10.632 12.374 ( 9.752 5.630 4.193) 12.016 12.552 ( 7.937 4.582 -2.749) 9.568 12.792 ( 19.184 11.076 11.510) 24.964 13.848 ( 10.629 6.137 -36.452) 38.463 15.040 ( -9.606 -5.546 12.894) 17.008 15.218 ( -21.243 -12.265 0.982) 24.549 16.578 ( -2.204 -1.273 4.318) 5.012 16.852 ( -2.149 -1.241 0.648) 2.565 16.887 ( -1.670 -0.964 -0.650) 2.035 17.133 ( -4.213 -2.433 -25.045) 25.513 19.445 ( -20.542 -11.860 47.205) 52.830 20.863 ( -2.872 -1.658 -15.517) 15.867 21.294 ( -16.897 -9.755 -0.682) 19.523 21.324 ( -0.836 -0.483 -0.988) 1.382 ======================= Grid point 347 (42/111) ======================= q-point: ( 0.22 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 342 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.616 ( 20.378 11.765 12.103) 26.460 2.707 ( 13.202 7.622 7.267) 16.888 3.284 ( 12.850 7.419 -13.394) 19.989 3.399 ( 7.899 4.560 -25.662) 27.235 4.593 ( 13.029 7.522 20.406) 25.352 5.023 ( 37.120 21.431 -3.367) 42.995 6.086 ( 17.530 10.121 10.559) 22.830 6.581 ( 20.431 11.796 -8.340) 25.023 7.622 ( 9.767 5.639 14.345) 18.248 8.292 ( 19.193 11.081 -11.961) 25.184 8.796 ( 49.871 28.793 7.215) 58.036 9.205 ( 59.866 34.563 -7.881) 69.575 11.267 ( -0.049 -0.028 4.739) 4.739 11.529 ( 1.040 0.601 -5.204) 5.341 11.537 ( 3.294 1.902 10.351) 11.027 12.068 ( 1.664 0.961 -10.005) 10.188 12.599 ( 9.855 5.690 2.763) 11.710 12.723 ( 6.950 4.013 -1.992) 8.269 13.228 ( 18.477 10.668 10.429) 23.748 14.060 ( 8.126 4.691 -25.811) 27.464 14.776 ( -11.950 -6.900 6.712) 15.345 14.952 ( -2.998 -1.731 4.950) 6.040 16.504 ( -4.338 -2.505 3.230) 5.960 16.799 ( -2.463 -1.422 0.816) 2.959 16.842 ( -2.195 -1.267 -0.809) 2.661 17.042 ( -3.544 -2.046 -25.287) 25.616 18.986 ( -19.142 -11.052 43.302) 48.617 20.412 ( -26.293 -15.180 -19.573) 36.122 21.175 ( -2.581 -1.490 2.963) 4.203 21.280 ( -4.573 -2.640 -1.479) 5.484 ======================= Grid point 348 (43/111) ======================= q-point: ( 0.28 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 342 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.889 ( 3.248 1.875 8.422) 9.219 3.048 ( 17.434 10.066 9.063) 22.077 3.458 ( -2.000 -1.155 -15.551) 15.722 3.566 ( 11.733 6.774 -10.665) 17.242 5.005 ( 22.524 13.004 18.922) 32.163 5.824 ( 33.171 19.151 -15.460) 41.305 6.463 ( 15.442 8.916 11.895) 21.435 7.053 ( 20.617 11.903 -10.521) 26.028 7.895 ( 13.408 7.741 18.312) 23.980 8.713 ( 17.688 10.212 -13.693) 24.589 9.875 ( 43.353 25.030 12.404) 51.574 10.546 ( 56.848 32.821 -12.135) 66.755 11.284 ( 1.442 0.832 5.759) 5.995 11.575 ( 2.762 1.594 -5.198) 6.098 11.618 ( 3.679 2.124 8.269) 9.297 12.071 ( -0.892 -0.515 -9.785) 9.839 12.816 ( 9.117 5.264 0.981) 10.573 12.863 ( 5.219 3.013 -0.777) 6.076 13.578 ( 10.247 5.916 9.917) 15.438 14.172 ( 0.989 0.571 -17.350) 17.387 14.690 ( 6.144 3.547 8.753) 11.268 14.989 ( 6.890 3.978 -0.074) 7.957 16.385 ( -5.837 -3.370 4.084) 7.881 16.743 ( -2.335 -1.348 0.879) 2.836 16.790 ( -2.346 -1.354 -0.857) 2.841 16.978 ( -1.949 -1.125 -25.614) 25.712 18.591 ( -15.280 -8.822 38.259) 42.132 19.835 ( -23.818 -13.751 -16.585) 32.116 21.027 ( -10.744 -6.203 1.535) 12.500 21.101 ( -11.314 -6.532 -1.260) 13.125 ======================= Grid point 349 (44/111) ======================= q-point: ( 0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 342 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.886 ( -2.740 -1.582 8.326) 8.906 3.357 ( -5.895 -3.403 -9.949) 12.055 3.402 ( 13.580 7.841 6.863) 17.117 3.810 ( 9.554 5.516 -8.688) 14.042 5.569 ( 25.987 15.004 16.889) 34.434 6.523 ( 28.078 16.211 -21.275) 38.779 6.784 ( 12.683 7.322 13.869) 20.170 7.500 ( 18.276 10.552 -13.345) 24.969 8.194 ( 12.166 7.024 20.187) 24.594 9.062 ( 12.167 7.025 -14.488) 20.181 10.737 ( 32.201 18.591 16.815) 40.808 11.327 ( 2.216 1.279 6.923) 7.380 11.645 ( 3.244 1.873 -5.142) 6.362 11.697 ( 4.267 2.464 7.757) 9.190 11.714 ( 39.328 22.706 -20.197) 49.701 12.090 ( 7.763 4.482 -5.809) 10.682 12.957 ( 3.041 1.755 0.825) 3.607 13.008 ( 7.599 4.387 -1.087) 8.842 13.619 ( -5.829 -3.365 11.269) 13.126 14.205 ( 2.862 1.652 -16.619) 16.945 14.934 ( 12.127 7.002 14.313) 20.024 15.336 ( 24.189 13.966 -5.052) 28.385 16.251 ( -5.591 -3.228 7.175) 9.652 16.696 ( -1.766 -1.020 0.833) 2.203 16.740 ( -1.996 -1.152 -0.792) 2.437 16.958 ( 0.381 0.220 -25.913) 25.917 18.302 ( -10.048 -5.801 32.389) 34.405 19.340 ( -19.608 -11.321 -13.813) 26.522 20.693 ( -18.225 -10.522 1.423) 21.093 20.768 ( -17.729 -10.236 -1.345) 20.515 ======================= Grid point 350 (45/111) ======================= q-point: ( 0.39 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 342 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.796 ( -4.568 -2.637 8.053) 9.627 3.222 ( -5.517 -3.185 -8.212) 10.393 3.661 ( 9.138 5.276 5.390) 11.849 3.996 ( 6.674 3.853 -7.408) 10.690 6.142 ( 23.483 13.558 15.392) 31.180 7.036 ( 9.313 5.377 15.702) 19.031 7.089 ( 21.317 12.308 -22.339) 33.241 7.868 ( 13.766 7.948 -16.046) 22.586 8.427 ( 8.140 4.699 18.013) 20.318 9.240 ( 3.328 1.921 -14.877) 15.365 11.327 ( 18.799 10.853 13.821) 25.734 11.378 ( 2.103 1.214 7.923) 8.287 11.713 ( 2.585 1.492 -4.974) 5.801 11.790 ( 6.563 3.789 16.633) 18.278 12.020 ( 3.493 2.017 -12.542) 13.175 12.744 ( 30.049 17.349 -12.322) 36.820 13.003 ( 1.090 0.629 2.623) 2.909 13.157 ( 5.440 3.141 -3.142) 7.023 13.429 ( -7.474 -4.315 4.951) 9.950 14.250 ( 0.161 0.093 -22.069) 22.070 15.210 ( 11.725 6.769 24.220) 27.747 15.973 ( 23.165 13.374 -8.894) 28.188 16.179 ( 5.752 3.321 11.972) 13.691 16.665 ( -1.007 -0.582 0.725) 1.371 16.702 ( -1.306 -0.754 -0.664) 1.648 17.008 ( 4.294 2.479 -25.239) 25.722 18.136 ( -4.563 -2.635 25.792) 26.325 18.949 ( -14.577 -8.416 -10.784) 19.990 20.219 ( -22.722 -13.119 1.839) 26.302 20.313 ( -21.521 -12.425 -1.682) 24.907 ======================= Grid point 351 (46/111) ======================= q-point: ( 0.44 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 342 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.703 ( -3.175 -1.833 8.004) 8.804 3.121 ( -3.159 -1.824 -7.846) 8.652 3.817 ( 4.539 2.620 4.575) 6.957 4.111 ( 3.413 1.971 -6.721) 7.791 6.590 ( 14.750 8.516 14.044) 22.076 7.201 ( 5.040 2.910 16.918) 17.891 7.475 ( 12.121 6.998 -20.968) 25.210 8.112 ( 7.449 4.301 -17.966) 19.919 8.565 ( 4.126 2.382 13.044) 13.887 9.235 ( -2.647 -1.528 -14.205) 14.530 11.417 ( 1.243 0.718 8.527) 8.647 11.571 ( 4.533 2.617 6.801) 8.582 11.759 ( 1.355 0.782 -4.809) 5.057 12.048 ( 14.151 8.170 28.380) 32.748 12.089 ( 2.459 1.420 -11.055) 11.414 12.946 ( -8.767 -5.062 21.752) 23.993 13.014 ( 0.079 0.045 4.162) 4.163 13.252 ( 2.835 1.637 -4.689) 5.719 13.578 ( 17.527 10.119 -34.252) 39.785 14.197 ( -4.800 -2.771 -27.868) 28.414 15.430 ( 6.796 3.924 30.750) 31.736 16.044 ( -1.250 -0.722 11.120) 11.213 16.649 ( -0.389 -0.225 0.621) 0.767 16.680 ( -0.593 -0.342 -0.545) 0.875 16.765 ( 27.567 15.916 -8.603) 32.973 17.144 ( 6.440 3.718 -21.063) 22.337 18.080 ( -0.968 -0.559 20.314) 20.345 18.688 ( -7.992 -4.614 -7.687) 12.010 19.716 ( -19.470 -11.241 2.552) 22.627 19.841 ( -18.155 -10.482 -2.149) 21.073 ======================= Grid point 352 (47/111) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.665 ( 0.000 0.000 8.036) 8.036 3.084 ( 0.000 0.000 -7.803) 7.803 3.868 ( 0.000 0.000 4.321) 4.321 4.150 ( 0.000 0.000 -6.509) 6.509 6.766 ( 0.000 0.000 13.506) 13.506 7.259 ( 0.000 0.000 17.335) 17.335 7.617 ( 0.000 0.000 -19.925) 19.925 8.198 ( 0.000 0.000 -18.659) 18.659 8.614 ( 0.000 0.000 10.030) 10.030 9.190 ( 0.000 0.000 -13.394) 13.394 11.431 ( 0.000 0.000 8.713) 8.713 11.616 ( 0.000 0.000 7.425) 7.425 11.774 ( 0.000 0.000 -4.749) 4.749 12.118 ( 0.000 0.000 -10.446) 10.446 12.268 ( 0.000 0.000 28.912) 28.912 12.776 ( -0.000 -0.000 24.908) 24.908 13.014 ( 0.000 0.000 4.791) 4.791 13.284 ( 0.000 0.000 -5.266) 5.266 13.850 ( -0.000 -0.000 -40.121) 40.121 14.085 ( 0.000 0.000 -28.505) 28.505 15.506 ( 0.000 0.000 31.590) 31.590 16.031 ( 0.000 0.000 13.716) 13.716 16.645 ( 0.000 0.000 0.579) 0.579 16.674 ( 0.000 0.000 -0.497) 0.497 17.151 ( -0.000 -0.000 -19.930) 19.930 17.211 ( 0.000 0.000 -10.702) 10.702 18.068 ( 0.000 0.000 18.858) 18.858 18.597 ( 0.000 0.000 -5.958) 5.958 19.464 ( 0.000 0.000 2.961) 2.961 19.605 ( 0.000 0.000 -2.389) 2.389 ======================= Grid point 363 (48/111) ======================= q-point: ( 0.06 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 342 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.458 ( 16.623 28.792 11.095) 35.049 1.509 ( 13.749 23.814 24.968) 37.142 2.680 ( 6.060 10.496 -21.454) 24.641 2.708 ( 6.441 11.156 -31.333) 33.878 2.885 ( 24.936 43.191 38.569) 63.046 4.249 ( 1.913 3.314 -12.223) 12.808 5.234 ( 8.501 14.724 11.777) 20.683 5.719 ( 7.546 13.069 -7.268) 16.750 6.035 ( 25.893 44.849 -0.934) 51.795 6.368 ( 23.684 41.023 -8.492) 48.124 7.664 ( -8.473 -14.676 23.931) 29.324 7.811 ( 1.353 2.343 12.321) 12.614 11.363 ( -2.338 -4.050 5.935) 7.556 11.478 ( 0.455 0.788 2.709) 2.858 11.705 ( 1.089 1.885 -7.554) 7.861 11.747 ( 1.045 1.811 -8.662) 8.911 12.096 ( 2.704 4.683 10.527) 11.834 12.140 ( 4.918 8.518 5.368) 11.205 12.449 ( 9.225 15.979 0.398) 18.455 13.414 ( 12.566 21.765 -51.040) 56.892 15.441 ( -11.816 -20.466 24.931) 34.351 15.971 ( -16.623 -28.791 -5.995) 33.781 16.619 ( -0.842 -1.458 7.717) 7.898 16.902 ( -0.917 -1.588 0.304) 1.859 16.925 ( -0.379 -0.657 -0.350) 0.836 17.232 ( -0.868 -1.503 -24.214) 24.276 19.925 ( -4.326 -7.493 34.648) 35.712 20.469 ( 13.002 22.519 -2.671) 26.140 21.405 ( -7.411 -12.837 17.033) 22.579 22.086 ( -16.447 -28.488 -8.702) 34.026 ======================= Grid point 364 (49/111) ======================= q-point: ( 0.11 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.001 ( 15.391 24.667 15.246) 32.830 2.065 ( 21.311 22.567 5.940) 31.603 2.923 ( 7.997 13.599 -18.998) 24.694 2.988 ( 12.349 11.727 -30.846) 35.235 3.767 ( 32.400 33.895 21.695) 51.665 4.338 ( 4.111 3.639 6.471) 8.487 5.590 ( 12.275 20.125 10.327) 25.736 6.040 ( 11.826 17.755 -7.099) 22.483 7.051 ( 39.884 42.600 -1.040) 58.366 7.341 ( 36.590 38.652 -8.043) 53.828 7.524 ( 3.558 4.055 15.767) 16.665 7.927 ( 7.663 7.486 0.985) 10.758 11.304 ( -1.105 -1.711 7.741) 8.005 11.497 ( -1.090 4.208 3.621) 5.657 11.667 ( -7.597 8.276 -6.042) 12.756 11.872 ( 9.412 -1.063 -8.595) 12.790 12.253 ( 11.860 0.556 7.411) 13.996 12.331 ( 8.689 5.262 4.676) 11.183 12.783 ( 8.808 20.455 3.721) 22.580 13.751 ( 9.472 10.348 -40.626) 42.980 15.119 ( -8.541 -10.421 16.249) 21.109 15.402 ( -18.662 -21.685 -1.287) 28.638 16.594 ( -1.177 -1.275 4.961) 5.256 16.860 ( -1.525 -2.790 0.276) 3.191 16.906 ( -1.131 -0.504 -0.585) 1.370 17.172 ( -3.018 -2.871 -24.340) 24.694 19.611 ( -14.923 -16.884 47.201) 52.304 20.829 ( 7.392 8.511 -8.718) 14.251 21.315 ( 0.176 -0.385 0.592) 0.728 21.481 ( -20.344 -23.598 -6.702) 31.869 ======================= Grid point 365 (50/111) ======================= q-point: ( 0.17 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.490 ( 14.552 21.378 9.979) 27.719 2.573 ( 15.308 15.798 7.723) 23.314 3.205 ( 8.709 13.589 -17.018) 23.455 3.311 ( 10.870 10.480 -25.354) 29.509 4.470 ( 8.537 5.377 18.513) 21.084 4.638 ( 33.760 26.179 3.769) 42.887 6.020 ( 11.864 23.784 9.426) 28.201 6.457 ( 14.140 21.117 -7.298) 26.441 7.553 ( 5.590 6.477 12.833) 15.423 8.070 ( 25.221 19.789 -8.503) 33.166 8.328 ( 35.146 29.182 3.900) 45.847 8.610 ( 51.324 41.217 -6.797) 66.175 11.291 ( -0.496 1.584 7.171) 7.360 11.528 ( -0.636 5.311 3.826) 6.577 11.640 ( -5.446 9.216 -2.531) 11.000 12.007 ( 6.304 -0.175 -9.142) 11.106 12.473 ( 11.379 2.420 3.133) 12.048 12.535 ( 12.069 0.148 2.878) 12.408 13.151 ( 10.600 20.323 6.598) 23.852 13.979 ( 7.948 7.152 -29.374) 31.260 14.896 ( -10.906 -9.868 6.909) 16.250 14.979 ( -7.129 -9.946 5.256) 13.318 16.542 ( -2.956 -2.430 3.212) 4.996 16.797 ( -1.541 -4.533 -0.148) 4.790 16.876 ( -2.078 -0.085 -0.825) 2.237 17.090 ( -3.541 -1.688 -23.567) 23.892 19.168 ( -16.915 -15.631 44.839) 50.408 20.643 ( -20.332 -19.545 -20.821) 35.056 21.189 ( -1.246 -1.532 3.991) 4.453 21.301 ( -1.548 -2.732 -1.429) 3.449 ======================= Grid point 366 (51/111) ======================= q-point: ( 0.22 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.822 ( 7.229 4.938 7.157) 11.308 2.968 ( 11.502 20.741 9.455) 25.532 3.432 ( 4.048 4.291 -17.903) 18.850 3.549 ( 5.525 14.214 -11.902) 19.345 4.770 ( 18.224 10.671 19.709) 28.887 5.447 ( 33.211 21.358 -10.976) 40.983 6.441 ( 8.681 25.386 9.842) 28.578 6.923 ( 14.938 22.371 -8.560) 28.229 7.781 ( 10.567 10.635 16.591) 22.362 8.520 ( 17.296 12.152 -12.231) 24.421 9.385 ( 44.265 29.799 9.652) 54.227 9.912 ( 54.678 36.012 -9.902) 66.217 11.317 ( -0.262 4.999 6.207) 7.974 11.580 ( 0.678 5.129 1.894) 5.509 11.661 ( -2.739 8.943 0.221) 9.355 12.067 ( 1.050 -0.456 -9.730) 9.797 12.685 ( 10.618 2.836 1.615) 11.108 12.732 ( 10.756 -0.671 0.737) 10.802 13.522 ( 9.847 17.233 7.528) 21.227 14.160 ( 4.350 5.388 -20.171) 21.327 14.651 ( -3.090 -5.298 7.960) 10.049 14.908 ( 3.313 -2.686 2.281) 4.837 16.444 ( -4.934 -3.531 3.021) 6.778 16.722 ( -0.796 -6.237 -0.678) 6.324 16.836 ( -2.899 0.681 -1.002) 3.142 17.027 ( -3.015 0.497 -22.680) 22.884 18.752 ( -15.216 -12.323 39.997) 44.533 20.067 ( -22.054 -19.219 -17.703) 34.193 21.108 ( -6.144 -5.799 1.723) 8.622 21.182 ( -6.779 -7.535 -1.169) 10.203 ======================= Grid point 367 (52/111) ======================= q-point: ( 0.28 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.887 ( 0.042 -2.146 8.155) 8.433 3.291 ( 5.534 5.145 0.181) 7.559 3.474 ( -0.735 12.040 -4.718) 12.952 3.798 ( 4.959 15.978 -8.368) 18.706 5.274 ( 24.988 14.284 17.119) 33.489 6.182 ( 30.396 17.027 -19.481) 39.916 6.807 ( 4.795 25.406 11.367) 28.243 7.388 ( 13.657 21.597 -10.858) 27.763 8.088 ( 11.299 11.970 19.957) 25.870 8.911 ( 14.802 9.693 -12.660) 21.756 10.338 ( 36.815 21.609 14.110) 44.960 11.108 ( 46.640 21.411 -14.268) 53.267 11.385 ( 1.133 9.504 6.036) 11.316 11.651 ( 2.536 3.829 3.910) 6.032 11.733 ( 1.249 12.238 -2.873) 12.632 12.055 ( -0.324 -0.890 -8.410) 8.463 12.874 ( 6.565 -0.723 0.741) 6.647 12.889 ( 10.029 2.352 -0.234) 10.304 13.739 ( -3.073 9.916 8.914) 13.683 14.202 ( -0.362 2.735 -13.965) 14.235 14.765 ( 13.424 3.475 9.890) 17.033 15.069 ( 17.075 4.320 -2.675) 17.815 16.313 ( -5.709 -3.908 4.822) 8.433 16.652 ( 0.610 -7.281 -0.863) 7.357 16.794 ( -3.343 1.953 -1.077) 4.018 17.000 ( -2.028 2.821 -22.442) 22.709 18.419 ( -11.544 -8.412 34.511) 37.350 19.540 ( -19.270 -15.878 -14.980) 29.118 20.854 ( -13.446 -11.490 1.239) 17.730 20.917 ( -12.877 -12.153 -1.131) 17.742 ======================= Grid point 368 (53/111) ======================= q-point: ( 0.33 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.817 ( -2.896 -5.494 8.116) 10.219 3.245 ( -3.125 -6.584 -7.730) 10.624 3.701 ( 2.217 20.889 4.413) 21.465 4.014 ( 2.399 14.849 -6.862) 16.533 5.856 ( 25.566 13.922 15.570) 33.013 6.808 ( 25.505 12.546 -22.329) 36.146 7.102 ( 0.966 24.229 13.135) 27.577 7.798 ( 10.335 19.115 -13.542) 25.604 8.373 ( 7.888 11.400 19.784) 24.158 9.181 ( 7.551 5.175 -12.618) 15.589 11.040 ( 25.084 11.987 13.538) 30.922 11.453 ( -0.165 10.970 8.167) 13.677 11.634 ( 6.640 -0.991 -4.486) 8.074 11.741 ( 4.857 2.609 7.274) 9.128 11.994 ( 1.301 3.941 -11.847) 12.553 12.352 ( 33.959 19.477 -11.292) 40.744 12.945 ( 3.804 -1.642 1.137) 4.296 13.065 ( 8.066 1.733 -2.762) 8.700 13.635 ( -14.033 4.760 8.921) 17.296 14.251 ( 0.978 2.650 -16.908) 17.142 15.041 ( 14.117 3.957 18.422) 23.544 15.590 ( 31.796 10.937 -6.695) 34.285 16.188 ( -4.151 -3.130 8.860) 10.273 16.607 ( 2.547 -6.905 -0.801) 7.403 16.765 ( -3.312 4.052 -1.099) 5.348 17.018 ( -0.093 4.984 -22.647) 23.189 18.198 ( -6.733 -4.524 28.260) 29.401 19.103 ( -15.372 -12.456 -12.094) 23.189 20.438 ( -19.194 -15.312 1.465) 24.597 20.514 ( -17.927 -15.384 -1.375) 23.663 ======================= Grid point 369 (54/111) ======================= q-point: ( 0.39 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.708 ( -2.345 -6.189 8.098) 10.458 3.132 ( -2.479 -5.456 -7.874) 9.895 3.902 ( -1.692 18.436 4.097) 18.961 4.167 ( -0.813 13.227 -5.898) 14.505 6.378 ( 20.440 10.145 14.293) 26.926 7.284 ( 17.857 7.360 -20.211) 27.956 7.313 ( -2.701 21.969 13.038) 25.689 8.104 ( 5.247 15.405 -16.107) 22.897 8.572 ( 2.816 10.364 15.666) 18.994 9.263 ( -0.878 0.826 -11.686) 11.748 11.393 ( 8.422 3.501 4.813) 10.313 11.543 ( -0.297 6.225 8.812) 10.794 11.712 ( 4.400 -0.709 -0.143) 4.459 11.931 ( 11.073 9.795 18.872) 23.973 12.039 ( 2.764 0.371 -9.969) 10.351 12.828 ( 5.311 -6.740 8.181) 11.856 13.119 ( 10.759 10.353 -7.846) 16.867 13.199 ( 5.706 2.023 -4.924) 7.804 13.482 ( -3.675 7.497 -8.096) 11.630 14.245 ( -3.104 -0.752 -22.610) 22.834 15.304 ( 11.607 2.687 27.739) 30.189 16.043 ( 1.604 -1.480 3.983) 4.541 16.319 ( 27.778 4.594 -0.003) 28.156 16.610 ( 4.138 -3.973 -0.455) 5.754 16.783 ( -0.532 9.886 -1.990) 10.098 17.101 ( 3.434 5.956 -21.844) 22.900 18.095 ( -2.237 -1.660 22.119) 22.294 18.778 ( -10.148 -8.784 -8.938) 16.126 19.931 ( -20.682 -15.673 2.065) 26.032 20.035 ( -18.946 -15.413 -1.818) 24.492 ======================= Grid point 370 (55/111) ======================= q-point: ( 0.44 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.634 ( 0.522 -5.023 8.200) 9.630 3.065 ( 0.031 -3.626 -8.032) 8.813 4.004 ( -6.155 15.833 3.775) 17.401 4.245 ( -4.249 11.355 -5.445) 13.291 6.703 ( 8.795 2.812 13.537) 16.386 7.422 ( -7.523 18.671 14.948) 25.073 7.555 ( 7.700 1.153 -19.830) 21.304 8.270 ( -1.423 11.292 -18.273) 21.527 8.674 ( -1.890 8.812 10.857) 14.110 9.217 ( -3.114 0.284 -9.656) 10.150 11.493 ( -1.018 6.402 5.373) 8.420 11.568 ( 1.863 -2.649 7.512) 8.181 11.759 ( 1.856 -0.840 -0.719) 2.160 12.067 ( 3.511 -3.720 -10.209) 11.419 12.248 ( 8.336 11.471 23.985) 27.863 12.721 ( -3.133 -10.535 17.209) 20.420 13.167 ( -8.070 9.500 10.535) 16.320 13.255 ( 2.405 -1.244 -7.076) 7.576 13.748 ( 13.382 6.100 -36.472) 39.325 14.136 ( -6.266 -3.073 -25.538) 26.475 15.456 ( 5.086 -1.206 30.891) 31.330 16.020 ( 0.069 -1.749 11.560) 11.691 16.586 ( 5.702 -4.759 -0.094) 7.428 16.656 ( 2.431 -1.394 -0.867) 2.933 17.063 ( 13.388 11.667 -11.355) 21.078 17.209 ( 1.636 2.153 -16.893) 17.108 18.066 ( -0.350 -0.918 18.658) 18.684 18.599 ( -2.794 -4.368 -6.219) 8.097 19.514 ( -10.377 -8.564 2.734) 13.730 19.646 ( -9.270 -8.632 -2.239) 12.863 ======================= Grid point 382 (56/111) ======================= q-point: ( 0.11 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 342 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.480 ( 11.058 19.152 3.783) 22.436 2.520 ( 14.923 25.848 11.154) 31.863 3.230 ( 7.455 12.912 -28.651) 32.298 3.243 ( 9.948 17.230 -13.469) 24.026 4.425 ( 3.402 5.893 17.245) 18.538 4.459 ( 20.708 35.867 7.235) 42.043 6.056 ( 15.021 26.017 8.496) 31.220 6.454 ( 13.521 23.419 -6.678) 27.855 7.543 ( 3.738 6.474 12.409) 14.487 7.911 ( 21.802 37.763 -4.691) 43.856 8.192 ( 14.582 25.256 0.751) 29.173 8.354 ( 31.471 54.510 -6.887) 63.318 11.300 ( 0.732 1.268 9.945) 10.053 11.592 ( 2.645 4.582 1.898) 5.621 11.824 ( 1.285 2.226 -7.659) 8.079 11.878 ( 3.711 6.427 -8.205) 11.063 12.305 ( 3.805 6.591 9.678) 12.312 12.461 ( 3.646 6.316 2.403) 7.678 13.174 ( 11.147 19.307 4.000) 22.650 13.943 ( 5.453 9.446 -30.616) 32.500 14.938 ( -4.496 -7.787 9.832) 13.324 14.996 ( -10.735 -18.593 2.432) 21.606 16.555 ( -1.596 -2.764 3.157) 4.489 16.784 ( -2.748 -4.760 -0.567) 5.526 16.896 ( -0.344 -0.595 -0.869) 1.108 17.114 ( -1.615 -2.797 -22.490) 22.721 19.238 ( -11.540 -19.988 45.189) 50.742 20.719 ( -12.772 -22.121 -20.963) 33.044 21.193 ( -1.729 -2.994 4.090) 5.356 21.298 ( -1.318 -2.283 -1.288) 2.934 ======================= Grid point 383 (57/111) ======================= q-point: ( 0.17 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.768 ( 6.433 8.181 6.183) 12.105 2.995 ( 11.492 22.262 5.957) 25.752 3.440 ( 4.149 9.798 -18.552) 21.387 3.594 ( 9.089 18.819 -10.602) 23.434 4.617 ( 11.102 10.492 19.979) 25.150 5.169 ( 25.559 27.456 -7.500) 38.254 6.574 ( 11.697 31.162 7.102) 34.034 6.937 ( 13.626 26.633 -6.490) 30.613 7.738 ( 8.065 12.364 15.465) 21.379 8.387 ( 13.587 15.651 -10.551) 23.257 9.023 ( 34.258 37.436 8.290) 51.418 9.479 ( 40.783 45.867 -9.238) 62.067 11.349 ( 1.749 4.037 8.542) 9.608 11.659 ( -1.115 6.657 1.064) 6.833 11.829 ( -4.263 8.134 -4.518) 10.234 12.024 ( 4.850 3.026 -8.184) 9.983 12.505 ( 11.872 4.030 4.679) 13.382 12.582 ( 6.109 2.545 1.894) 6.883 13.547 ( 9.958 19.934 4.603) 22.754 14.132 ( 6.273 8.449 -20.983) 23.473 14.682 ( -8.466 -10.227 5.941) 14.545 14.830 ( 0.034 -6.233 4.084) 7.451 16.480 ( -3.434 -3.836 2.293) 5.636 16.679 ( -2.460 -7.095 -1.163) 7.599 16.883 ( -1.265 0.724 -1.229) 1.907 17.069 ( -1.609 -0.486 -20.299) 20.368 18.851 ( -12.387 -15.975 40.442) 45.212 20.197 ( -17.888 -24.170 -18.270) 35.185 21.135 ( -3.670 -5.219 1.723) 6.609 21.200 ( -4.685 -7.800 -0.933) 9.146 ======================= Grid point 384 (58/111) ======================= q-point: ( 0.22 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.860 ( 0.805 -1.149 7.773) 7.898 3.261 ( 2.840 2.651 -4.218) 5.735 3.634 ( 3.114 22.255 -2.494) 22.610 3.912 ( 4.866 21.387 -7.479) 23.174 5.019 ( 20.627 14.604 17.126) 30.529 5.860 ( 27.381 20.433 -17.606) 38.434 7.045 ( 5.116 34.468 6.909) 35.524 7.427 ( 11.848 27.760 -7.310) 31.055 8.040 ( 10.381 15.590 19.532) 27.061 8.770 ( 14.128 13.096 -9.975) 21.693 9.946 ( 35.382 27.011 11.911) 46.080 10.590 ( 42.036 32.075 -12.836) 54.412 11.438 ( 2.801 6.304 6.308) 9.348 11.695 ( -1.442 5.489 2.290) 6.119 11.854 ( -2.017 9.302 -3.907) 10.289 12.079 ( -1.389 2.642 -7.983) 8.523 12.730 ( 10.156 2.237 1.165) 10.465 12.743 ( 9.177 2.619 1.383) 9.643 13.880 ( 4.185 19.114 4.754) 20.136 14.269 ( -1.775 5.474 -11.961) 13.273 14.579 ( 7.628 -1.952 7.140) 10.629 14.848 ( 9.198 -3.412 -0.429) 9.819 16.365 ( -5.049 -4.448 2.849) 7.307 16.570 ( -0.911 -8.755 -0.624) 8.824 16.870 ( -2.146 2.724 -1.562) 3.803 17.052 ( -1.081 1.948 -19.229) 19.358 18.516 ( -10.823 -11.250 34.968) 38.294 19.675 ( -17.198 -20.168 -15.631) 30.771 20.935 ( -9.881 -11.904 0.880) 15.496 20.978 ( -9.291 -13.290 -0.723) 16.231 ======================= Grid point 385 (59/111) ======================= q-point: ( 0.28 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.799 ( -2.474 -6.739 8.218) 10.912 3.220 ( -2.206 -6.693 -7.045) 9.964 3.938 ( 0.793 28.809 2.356) 28.916 4.177 ( 1.001 21.975 -5.399) 22.651 5.562 ( 24.714 14.635 15.196) 32.494 6.490 ( 26.067 14.054 -21.660) 36.689 7.422 ( -1.375 35.483 7.613) 36.317 7.870 ( 8.388 26.254 -9.013) 28.998 8.372 ( 8.899 17.131 21.061) 28.569 9.096 ( 10.292 9.315 -8.689) 16.376 10.724 ( 28.773 17.822 12.670) 36.139 11.379 ( 21.095 7.781 -13.091) 26.018 11.565 ( 4.215 5.860 6.076) 9.435 11.722 ( -0.695 3.929 5.918) 7.137 12.051 ( 3.813 2.538 -6.766) 8.171 12.083 ( 11.120 18.936 -8.979) 23.724 12.874 ( 4.358 1.398 0.480) 4.602 12.927 ( 9.509 2.211 -1.247) 9.842 13.953 ( -13.201 11.330 6.170) 18.458 14.279 ( -0.186 5.052 -9.494) 10.756 14.813 ( 15.271 1.490 11.302) 19.057 15.158 ( 27.002 4.439 -4.258) 27.694 16.233 ( -5.049 -4.254 5.097) 8.340 16.485 ( 1.623 -9.155 -0.059) 9.298 16.868 ( -2.586 5.424 -1.813) 6.276 17.072 ( -0.229 4.313 -19.119) 19.601 18.269 ( -7.660 -6.588 28.995) 30.705 19.221 ( -14.839 -16.175 -12.889) 25.455 20.574 ( -15.432 -16.752 0.964) 22.797 20.624 ( -14.118 -17.426 -0.903) 22.446 ======================= Grid point 386 (60/111) ======================= q-point: ( 0.33 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.672 ( -2.538 -9.031 8.473) 12.641 3.108 ( -2.269 -7.122 -7.708) 10.737 4.196 ( -4.016 28.416 2.397) 28.798 4.375 ( -2.784 21.172 -3.970) 21.721 6.109 ( 23.113 11.485 14.118) 29.418 7.010 ( 21.819 7.741 -21.124) 31.340 7.696 ( -6.981 34.566 8.019) 36.164 8.217 ( 3.966 22.315 -11.062) 25.221 8.660 ( 3.843 18.313 18.050) 25.999 9.280 ( 2.462 5.425 -6.491) 8.810 11.235 ( 15.142 8.122 5.437) 18.022 11.550 ( 4.546 -4.473 -1.201) 6.489 11.699 ( 0.141 7.192 8.105) 10.837 11.804 ( 10.137 3.182 3.899) 11.317 12.055 ( -0.757 5.461 -3.883) 6.743 12.634 ( 17.585 7.431 -3.882) 19.481 12.985 ( 10.028 7.340 -8.842) 15.252 13.087 ( 7.445 0.781 -5.268) 9.154 13.774 ( -16.650 8.431 5.250) 19.387 14.298 ( -2.755 1.894 -13.540) 13.947 15.094 ( 15.082 1.392 21.450) 26.258 15.742 ( 31.468 4.090 -7.489) 32.605 16.130 ( -1.501 -2.762 9.384) 9.896 16.461 ( 5.574 -7.257 -0.636) 9.173 16.899 ( -1.634 9.110 -2.297) 9.536 17.130 ( 1.032 6.127 -19.056) 20.044 18.125 ( -3.877 -2.936 23.018) 23.526 18.857 ( -11.177 -12.396 -9.768) 19.339 20.101 ( -18.723 -18.492 1.417) 26.354 20.173 ( -16.888 -18.778 -1.296) 25.288 ======================= Grid point 387 (61/111) ======================= q-point: ( 0.39 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.558 ( 0.047 -8.815 8.838) 12.482 3.019 ( -0.376 -5.782 -8.441) 10.238 4.355 ( -9.129 26.657 2.118) 28.256 4.497 ( -6.547 19.638 -3.140) 20.937 6.532 ( 15.487 5.210 13.490) 21.189 7.367 ( 14.299 0.902 -18.150) 23.123 7.863 ( -12.106 32.442 7.288) 35.386 8.441 ( -0.944 17.824 -14.838) 23.211 8.849 ( -2.924 17.797 12.839) 22.138 9.303 ( -4.130 4.254 -2.192) 6.321 11.420 ( 5.848 -3.150 3.546) 7.529 11.603 ( 3.919 1.138 2.491) 4.781 11.722 ( -0.949 1.876 3.364) 3.967 11.948 ( 4.762 -4.407 -7.097) 9.616 12.233 ( 8.430 15.139 14.323) 22.481 12.706 ( -2.892 -3.881 10.069) 11.172 13.177 ( 4.234 -0.623 -9.605) 10.515 13.339 ( 7.057 8.301 -4.856) 11.929 13.647 ( -1.847 8.144 -12.940) 15.400 14.218 ( -6.250 -1.777 -16.831) 18.042 15.312 ( 9.857 -1.909 28.039) 29.783 15.991 ( 1.272 -3.601 4.155) 5.644 16.316 ( 19.288 -3.608 0.885) 19.642 16.534 ( 8.381 -3.782 -1.504) 9.317 17.027 ( 4.886 12.741 -5.240) 14.618 17.218 ( 1.586 5.555 -17.657) 18.578 18.067 ( -1.130 -1.294 18.446) 18.526 18.607 ( -5.534 -8.401 -6.591) 12.026 19.625 ( -15.357 -14.679 2.093) 21.347 19.729 ( -13.430 -14.930 -1.804) 20.162 ======================= Grid point 388 (62/111) ======================= q-point: ( 0.44 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 342 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.513 ( 4.012 -6.949 9.031) 12.081 2.987 ( 2.354 -4.077 -8.743) 9.930 4.409 ( -13.993 24.236 2.007) 28.058 4.538 ( -10.220 17.702 -2.873) 20.641 6.697 ( 1.980 -3.430 13.385) 13.959 7.496 ( 3.570 -6.183 -16.184) 17.689 7.920 ( -17.156 29.715 6.473) 34.917 8.525 ( -7.739 13.405 -18.392) 24.038 8.909 ( -8.578 14.857 10.589) 20.160 9.278 ( -3.838 6.648 1.194) 7.768 11.447 ( 4.497 -7.788 6.868) 11.316 11.654 ( -3.582 6.204 -1.414) 7.302 11.719 ( 1.800 -3.117 5.918) 6.926 11.958 ( 3.362 -5.824 -11.212) 13.074 12.460 ( -4.496 7.787 15.614) 18.018 12.594 ( 0.366 -0.635 15.171) 15.188 13.209 ( 1.580 -2.736 -11.230) 11.666 13.365 ( -5.771 9.996 10.541) 15.631 13.784 ( 1.545 -2.675 -33.522) 33.664 14.113 ( -1.041 1.803 -15.177) 15.319 15.385 ( 3.404 -5.896 29.138) 29.923 15.976 ( 1.570 -2.719 7.585) 8.209 16.451 ( 5.554 -9.620 0.570) 11.123 16.600 ( 2.961 -5.129 -1.809) 6.193 17.220 ( -1.185 2.053 -8.770) 9.085 17.233 ( -2.197 3.805 -16.506) 17.081 18.048 ( 0.390 -0.676 17.180) 17.198 18.517 ( 2.229 -3.860 -4.920) 6.638 19.398 ( 1.831 -3.171 2.481) 4.423 19.519 ( 2.420 -4.192 -2.066) 5.263 ======================= Grid point 402 (63/111) ======================= q-point: ( 0.17 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 342 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.846 ( -0.050 -0.087 7.653) 7.654 3.249 ( 1.372 2.377 -5.790) 6.408 3.733 ( 12.109 20.973 -2.008) 24.301 3.989 ( 11.628 20.140 -7.521) 24.442 4.904 ( 10.800 18.706 17.521) 27.812 5.714 ( 15.987 27.691 -16.731) 36.087 7.193 ( 17.529 30.362 4.130) 35.301 7.474 ( 15.712 27.214 -5.329) 31.872 8.032 ( 9.852 17.065 19.420) 27.666 8.710 ( 9.709 16.816 -8.863) 21.345 9.755 ( 21.122 36.584 11.633) 43.816 10.379 ( 25.517 44.197 -12.527) 52.550 11.439 ( 2.856 4.947 6.386) 8.568 11.743 ( 0.947 1.639 -0.563) 1.975 11.934 ( 1.932 3.346 -3.747) 5.382 12.117 ( 2.712 4.697 -7.145) 8.970 12.642 ( 2.705 4.685 2.612) 6.008 12.661 ( 6.150 10.653 1.774) 12.428 13.946 ( 11.864 20.549 3.182) 23.940 14.314 ( 5.684 9.846 -12.739) 17.074 14.514 ( -3.861 -6.688 7.113) 10.499 14.730 ( -1.903 -3.297 0.630) 3.858 16.389 ( -3.139 -5.438 2.169) 6.643 16.531 ( -4.390 -7.603 -0.132) 8.780 16.904 ( 0.831 1.440 -1.807) 2.455 17.071 ( 0.466 0.806 -18.054) 18.078 18.555 ( -7.958 -13.784 34.919) 38.375 19.723 ( -13.522 -23.421 -15.832) 31.338 20.961 ( -7.260 -12.575 0.592) 14.532 20.988 ( -7.969 -13.803 -0.411) 15.944 ======================= Grid point 403 (64/111) ======================= q-point: ( 0.22 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.779 ( -3.196 -6.750 8.382) 11.226 3.198 ( -2.743 -6.024 -6.865) 9.536 4.164 ( 8.037 28.222 1.062) 29.364 4.357 ( 6.054 22.875 -4.967) 24.179 5.338 ( 18.313 17.525 15.436) 29.677 6.248 ( 19.333 18.805 -21.027) 34.198 7.731 ( 8.267 33.126 2.133) 34.209 7.985 ( 11.310 28.410 -5.008) 30.986 8.396 ( 10.611 20.626 21.916) 31.912 9.030 ( 9.925 13.155 -6.463) 17.702 10.454 ( 24.799 24.872 13.281) 37.550 11.132 ( 20.826 21.032 -15.030) 33.195 11.538 ( 3.348 3.686 4.271) 6.560 11.752 ( 0.129 0.050 3.824) 3.826 12.020 ( 4.148 9.292 -7.555) 12.674 12.178 ( -0.849 6.219 -8.281) 10.391 12.784 ( 7.594 4.631 2.772) 9.317 12.857 ( 5.169 7.363 0.105) 8.997 14.283 ( -5.061 20.703 2.645) 21.476 14.366 ( -4.121 4.995 0.050) 6.476 14.577 ( 13.185 1.915 2.070) 13.484 14.778 ( 16.448 -3.316 -2.350) 16.942 16.269 ( -4.471 -5.249 3.053) 7.541 16.394 ( -1.824 -8.643 1.716) 8.999 16.941 ( 0.178 4.445 -2.381) 5.045 17.103 ( 0.958 3.215 -17.017) 17.345 18.318 ( -6.598 -8.642 28.820) 30.802 19.286 ( -12.978 -19.110 -13.243) 26.627 20.641 ( -12.470 -17.761 0.404) 21.705 20.661 ( -11.367 -18.682 -0.349) 21.871 ======================= Grid point 404 (65/111) ======================= q-point: ( 0.28 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.629 ( -3.849 -10.136 9.028) 14.109 3.079 ( -2.894 -7.304 -7.521) 10.876 4.533 ( 0.803 30.624 0.595) 30.640 4.638 ( -0.259 24.154 -2.727) 24.309 5.840 ( 21.564 13.327 14.198) 29.056 6.728 ( 19.855 9.938 -20.568) 30.266 8.124 ( -0.098 32.854 1.289) 32.879 8.393 ( 4.074 26.948 -4.724) 27.661 8.781 ( 7.488 24.663 19.581) 32.369 9.285 ( 5.923 9.979 -3.310) 12.067 11.051 ( 19.645 15.413 8.969) 26.532 11.412 ( 5.150 -4.150 -8.263) 10.584 11.629 ( 6.631 1.420 6.132) 9.143 11.762 ( 1.442 -0.617 3.756) 4.070 12.153 ( -2.278 8.644 -8.304) 12.201 12.438 ( 18.124 15.754 -12.119) 26.899 12.929 ( 4.038 3.823 -0.841) 5.624 13.000 ( 5.463 5.063 -1.518) 7.602 14.153 ( -16.440 7.792 4.197) 18.671 14.399 ( -5.482 6.683 -3.948) 9.502 14.840 ( 15.256 2.030 12.149) 19.607 15.234 ( 31.100 3.197 -4.439) 31.578 16.147 ( -3.835 -4.348 5.070) 7.702 16.313 ( 2.342 -7.687 1.709) 8.215 17.001 ( -0.078 7.826 -2.927) 8.356 17.167 ( 1.536 5.309 -16.507) 17.407 18.162 ( -4.320 -4.336 22.863) 23.668 18.911 ( -10.989 -15.173 -10.191) 21.327 20.205 ( -15.962 -20.258 0.719) 25.801 20.242 ( -14.256 -20.924 -0.667) 25.328 ======================= Grid point 405 (66/111) ======================= q-point: ( 0.33 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.473 ( -1.771 -10.788 9.894) 14.745 2.972 ( -1.373 -6.461 -8.733) 10.950 4.787 ( -6.529 30.796 -0.170) 31.480 4.824 ( -5.643 23.816 -1.188) 24.504 6.295 ( 18.704 7.143 13.496) 24.145 7.103 ( 16.896 1.403 -17.344) 24.254 8.385 ( -6.853 32.451 -0.765) 33.176 8.653 ( -2.120 22.495 -6.699) 23.567 9.101 ( -0.268 25.849 14.918) 29.846 9.420 ( -0.908 9.389 2.447) 9.745 11.306 ( 2.684 -4.236 1.352) 5.194 11.460 ( 8.948 -1.410 -0.020) 9.059 11.718 ( 2.535 -4.634 6.295) 8.217 11.857 ( 6.745 3.972 -4.905) 9.237 12.255 ( 4.497 12.107 1.279) 12.978 12.733 ( 0.555 5.220 1.473) 5.453 13.105 ( 6.746 1.431 -6.849) 9.719 13.162 ( 14.109 8.132 -14.503) 21.807 13.935 ( -16.772 7.081 4.345) 18.717 14.325 ( -7.177 1.033 -6.397) 9.669 15.096 ( 12.856 -1.133 21.668) 25.220 15.749 ( 24.390 -2.993 -7.450) 25.677 16.081 ( 1.977 -2.173 8.736) 9.217 16.339 ( 7.974 -4.915 -0.651) 9.389 17.100 ( 1.270 10.599 -4.084) 11.429 17.253 ( 1.530 6.201 -15.819) 17.060 18.080 ( -2.063 -1.782 18.011) 18.216 18.620 ( -7.347 -11.501 -6.731) 15.217 19.731 ( -15.803 -18.305 1.244) 24.215 19.796 ( -13.666 -18.858 -1.164) 23.318 ======================= Grid point 406 (67/111) ======================= q-point: ( 0.39 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.375 ( 2.326 -9.355 10.599) 14.327 2.912 ( 1.029 -4.942 -9.551) 10.803 4.914 ( -11.000 24.602 -0.511) 26.954 4.917 ( -12.328 26.940 -0.578) 29.632 6.575 ( 9.391 -0.881 13.348) 16.344 7.313 ( 10.096 -6.396 -14.228) 18.581 8.531 ( -14.532 33.587 -3.001) 36.719 8.768 ( -5.469 14.584 -12.753) 20.131 9.254 ( -9.584 22.721 12.596) 27.691 9.468 ( -5.638 12.700 9.561) 16.867 11.277 ( 4.344 -9.801 5.170) 11.902 11.588 ( 8.306 -3.992 -2.765) 9.621 11.682 ( 0.080 -6.001 5.065) 7.853 11.943 ( -1.206 5.148 -13.913) 14.884 12.502 ( 7.593 10.147 8.939) 15.509 12.698 ( -7.069 3.027 8.172) 11.221 13.170 ( 1.411 0.632 -9.840) 9.961 13.459 ( 7.655 3.051 -10.897) 13.662 13.780 ( -6.387 5.454 -3.921) 9.269 14.199 ( -6.797 0.756 -6.200) 9.231 15.233 ( 7.221 -5.901 25.299) 26.963 15.898 ( 4.051 -6.021 -1.648) 7.441 16.208 ( 11.424 -6.752 4.730) 14.088 16.446 ( 8.074 -5.461 -2.363) 10.030 17.243 ( 2.683 8.853 -7.179) 11.709 17.316 ( -1.402 4.429 -14.231) 14.970 18.044 ( -0.762 -0.898 15.482) 15.527 18.450 ( -1.009 -7.453 -3.811) 8.431 19.379 ( -6.572 -9.881 1.769) 11.998 19.471 ( -4.934 -10.867 -1.637) 12.046 ======================= Grid point 421 (68/111) ======================= q-point: ( 0.22 0.22 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 342 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.611 ( -5.629 -9.750 9.306) 14.606 3.067 ( -3.940 -6.824 -7.438) 10.835 4.692 ( 14.234 24.654 -0.129) 28.469 4.780 ( 11.189 19.380 -2.841) 22.558 5.702 ( 11.109 19.242 14.770) 26.680 6.594 ( 9.295 16.099 -20.343) 27.557 8.277 ( 12.665 21.936 1.206) 25.358 8.524 ( 14.513 25.137 -4.435) 29.362 8.854 ( 14.514 25.140 19.494) 34.967 9.280 ( 6.945 12.029 -2.822) 14.174 10.935 ( 13.692 23.715 11.885) 29.851 11.340 ( 0.340 0.590 -9.944) 9.967 11.587 ( 0.693 1.199 3.846) 4.088 11.730 ( -0.684 -1.185 5.432) 5.602 12.277 ( 2.542 4.403 -12.954) 13.916 12.308 ( 11.087 19.203 -15.295) 26.938 12.917 ( 4.531 7.848 3.563) 9.737 12.982 ( 2.809 4.866 0.264) 5.625 14.356 ( -1.809 -3.134 9.994) 10.628 14.584 ( -0.742 -1.285 -2.611) 3.003 14.758 ( 4.789 8.294 2.364) 9.865 14.809 ( 12.508 21.664 -1.917) 25.089 16.162 ( -3.180 -5.507 3.683) 7.349 16.251 ( -3.062 -5.303 3.055) 6.843 17.042 ( 3.318 5.748 -3.236) 7.384 17.180 ( 2.638 4.568 -15.451) 16.326 18.179 ( -3.217 -5.571 22.616) 23.513 18.930 ( -9.714 -16.825 -10.311) 21.994 20.247 ( -12.676 -21.956 0.152) 25.353 20.254 ( -12.709 -22.013 -0.119) 25.418 ======================= Grid point 422 (69/111) ======================= q-point: ( 0.28 0.22 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.418 ( -4.509 -10.842 10.761) 15.927 2.943 ( -2.709 -6.216 -8.848) 11.147 5.098 ( 2.145 22.508 -0.845) 22.626 5.116 ( 4.560 27.192 -1.855) 27.634 6.079 ( 14.814 10.825 14.125) 23.155 6.874 ( 11.213 4.653 -16.596) 20.563 8.627 ( 5.607 19.237 1.803) 20.118 8.935 ( 3.397 26.011 -6.424) 27.007 9.322 ( 7.495 28.431 14.602) 32.829 9.496 ( 4.517 11.548 2.307) 12.613 11.248 ( -2.388 -6.945 -0.792) 7.386 11.333 ( 8.378 7.100 0.648) 11.001 11.621 ( 4.073 -0.160 10.066) 10.860 11.745 ( 5.957 0.073 -0.207) 5.961 12.340 ( -1.178 8.661 -13.851) 16.378 12.716 ( 13.259 13.237 -16.090) 24.696 13.022 ( 1.150 5.480 0.892) 5.670 13.092 ( 5.640 3.452 -1.843) 6.864 14.233 ( -10.573 0.327 10.134) 14.649 14.490 ( -8.488 1.295 -1.371) 8.695 14.916 ( 7.039 4.810 12.173) 14.861 15.301 ( 24.328 4.633 -5.059) 25.276 16.066 ( -2.118 -3.607 5.098) 6.594 16.203 ( 2.586 -3.160 1.209) 4.258 17.164 ( 2.695 8.380 -4.195) 9.751 17.278 ( 2.597 5.832 -14.319) 15.678 18.095 ( -2.041 -2.540 17.489) 17.790 18.629 ( -7.970 -13.296 -6.723) 16.897 19.798 ( -14.266 -20.322 0.402) 24.833 19.821 ( -12.382 -21.152 -0.437) 24.513 ======================= Grid point 423 (70/111) ======================= q-point: ( 0.33 0.22 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.265 ( -0.913 -9.796 12.296) 15.747 2.859 ( -0.636 -4.843 -10.087) 11.208 5.285 ( -5.974 22.615 0.763) 23.403 5.384 ( -5.933 28.783 -3.623) 29.610 6.384 ( 12.380 1.883 13.643) 18.519 7.058 ( 10.938 -5.994 -12.193) 17.442 8.869 ( 1.647 17.560 -1.669) 17.716 9.132 ( -9.444 24.271 -10.388) 28.039 9.629 ( -3.615 25.563 12.954) 28.885 9.658 ( -0.133 14.058 10.035) 17.273 11.133 ( 0.576 -9.856 3.910) 10.619 11.406 ( 4.150 -7.604 -5.345) 10.179 11.652 ( -0.675 1.604 7.933) 8.121 11.965 ( 8.934 6.486 -12.009) 16.313 12.438 ( 5.170 5.196 -4.555) 8.630 12.869 ( -5.423 8.177 -1.174) 9.882 13.149 ( 4.398 2.983 -3.998) 6.650 13.266 ( 12.969 1.870 -13.340) 18.699 14.032 ( -13.374 3.007 10.816) 17.461 14.347 ( -8.837 1.074 0.726) 8.932 15.051 ( 7.298 -3.322 18.544) 20.204 15.652 ( 15.771 -5.934 -8.485) 18.866 16.043 ( 2.920 -1.676 7.791) 8.487 16.265 ( 6.919 -2.849 -1.569) 7.645 17.292 ( 2.191 8.489 -5.919) 10.579 17.368 ( 0.928 5.324 -13.355) 14.407 18.052 ( -1.127 -0.970 14.201) 14.278 18.407 ( -4.053 -10.004 -2.872) 11.170 19.407 ( -10.059 -13.942 0.806) 17.211 19.456 ( -7.946 -14.952 -0.992) 16.962 ======================= Grid point 424 (71/111) ======================= q-point: ( 0.39 0.22 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 342 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.207 ( 4.169 -7.220 12.978) 15.425 2.830 ( 1.900 -3.290 -10.553) 11.216 5.345 ( -11.985 20.759 1.318) 24.007 5.476 ( -15.180 26.293 -4.356) 30.671 6.504 ( 3.394 -5.878 13.554) 15.159 7.123 ( 7.162 -12.405 -10.225) 17.599 8.995 ( -5.807 10.058 -4.941) 12.621 9.141 ( -15.083 26.125 -11.016) 32.115 9.710 ( -12.397 21.472 13.177) 28.077 9.743 ( -7.358 12.744 13.253) 19.804 11.090 ( 4.569 -7.913 5.130) 10.479 11.398 ( 7.014 -12.148 -5.206) 14.962 11.653 ( -1.720 2.979 6.651) 7.488 12.069 ( -3.590 6.218 -23.028) 24.121 12.545 ( 2.959 -5.124 0.830) 5.975 12.838 ( -5.773 9.998 3.787) 12.150 13.202 ( -0.929 1.608 -4.350) 4.730 13.416 ( 4.260 -7.379 -16.133) 18.245 13.913 ( -5.263 9.115 11.854) 15.853 14.261 ( -2.757 4.776 1.776) 5.794 15.096 ( 4.245 -7.353 19.999) 21.727 15.740 ( 5.832 -10.101 -8.684) 14.542 16.082 ( 3.010 -5.213 7.999) 10.011 16.322 ( 3.753 -6.500 -2.523) 7.918 17.372 ( -2.458 4.257 -7.527) 8.990 17.396 ( -2.199 3.808 -12.603) 13.348 18.037 ( -0.143 0.247 13.018) 13.021 18.318 ( 3.375 -5.846 -0.743) 6.792 19.242 ( 2.429 -4.208 1.017) 4.964 19.306 ( 3.449 -5.973 -1.304) 7.019 ======================= Grid point 441 (72/111) ======================= q-point: ( 0.28 0.28 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 342 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.223 ( -4.831 -8.367 13.050) 16.237 2.840 ( -2.373 -4.110 -10.261) 11.305 5.478 ( 9.026 15.633 0.572) 18.060 5.594 ( 11.639 20.159 -5.198) 23.851 6.266 ( 4.720 8.176 14.350) 17.177 6.911 ( -0.407 -0.705 -11.108) 11.138 8.942 ( 7.646 13.244 3.756) 15.747 9.350 ( 8.972 15.539 -10.407) 20.743 9.729 ( 6.666 11.545 7.694) 15.392 9.798 ( 10.083 17.464 9.778) 22.411 11.078 ( -4.190 -7.257 4.280) 9.409 11.333 ( -3.676 -6.366 -3.287) 8.053 11.766 ( 2.758 4.778 -6.486) 8.515 11.784 ( 7.077 12.257 9.207) 16.884 12.452 ( 1.366 2.367 -17.321) 17.536 12.965 ( 6.040 10.462 -18.199) 21.844 13.128 ( 2.028 3.513 1.821) 4.446 13.133 ( 1.898 3.288 0.135) 3.799 14.180 ( -2.768 -4.794 16.994) 17.873 14.451 ( -2.752 -4.767 1.494) 5.704 14.972 ( 0.510 0.884 13.644) 13.683 15.436 ( 4.558 7.894 -8.397) 12.394 16.017 ( -0.680 -1.178 5.932) 6.086 16.188 ( 0.679 1.176 -0.889) 1.623 17.318 ( 3.991 6.913 -5.706) 9.812 17.387 ( 2.819 4.882 -12.979) 14.150 18.058 ( -0.718 -1.244 13.735) 13.810 18.392 ( -6.075 -10.522 -2.479) 12.400 19.434 ( -9.304 -16.115 0.009) 18.609 19.443 ( -9.198 -15.931 -0.325) 18.399 ======================= Grid point 442 (73/111) ======================= q-point: ( 0.33 0.28 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.106 ( -0.251 -5.892 14.780) 15.913 2.785 ( -0.162 -2.584 -11.092) 11.390 5.692 ( -3.904 18.113 1.456) 18.586 5.874 ( -1.979 18.404 -7.837) 20.101 6.395 ( 4.113 1.462 13.742) 14.419 6.869 ( 4.820 -12.920 -6.325) 15.171 9.141 ( 0.996 10.318 3.851) 11.058 9.541 ( -4.744 16.588 -12.067) 21.054 9.911 ( 0.896 9.926 9.941) 14.077 9.991 ( -1.365 9.033 8.217) 12.287 10.999 ( 0.244 -2.541 7.307) 7.740 11.203 ( 0.667 -10.849 -0.020) 10.869 11.809 ( -6.456 13.887 -4.422) 15.940 12.087 ( 12.028 5.056 -17.814) 22.081 12.433 ( -0.819 -5.933 -6.785) 9.050 13.029 ( -5.461 7.149 -7.559) 11.750 13.203 ( 2.225 1.695 0.441) 2.831 13.237 ( 7.739 -3.654 -5.211) 10.019 14.099 ( -5.456 4.959 16.755) 18.305 14.338 ( -3.927 -2.820 6.417) 8.034 14.978 ( 2.112 -3.434 14.134) 14.697 15.550 ( 5.610 -3.735 -11.055) 12.947 16.016 ( 1.204 -0.981 7.125) 7.293 16.221 ( 2.544 -1.632 -2.176) 3.724 17.424 ( 1.258 4.725 -7.793) 9.200 17.453 ( -0.098 2.970 -11.857) 12.223 18.049 ( -0.226 1.022 11.148) 11.197 18.230 ( -1.457 -7.863 1.835) 8.205 19.200 ( -3.527 -6.865 0.106) 7.718 19.226 ( -1.960 -8.174 -0.781) 8.442 ======================= Grid point 460 (74/111) ======================= q-point: ( 0.33 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.046 ( -0.000 -0.000 15.874) 15.874 2.759 ( -0.000 -0.000 -11.446) 11.446 5.966 ( -3.997 -6.923 -1.494) 8.133 5.966 ( 3.997 6.923 -1.494) 8.133 6.575 ( -7.707 -13.348 2.400) 15.599 6.575 ( 7.707 13.348 2.400) 15.599 9.251 ( -0.000 -0.000 7.253) 7.253 9.727 ( -0.000 -0.000 -11.235) 11.235 10.027 ( -1.288 -2.232 5.753) 6.304 10.027 ( 1.288 2.232 5.753) 6.304 11.033 ( -2.782 -4.819 7.032) 8.968 11.033 ( 2.782 4.819 7.032) 8.968 12.101 ( -4.375 -7.578 -27.195) 28.568 12.101 ( 4.375 7.578 -27.195) 28.568 12.278 ( -0.000 -0.000 16.151) 16.151 13.103 ( -0.000 -0.000 -16.334) 16.334 13.204 ( -0.497 -0.861 4.405) 4.516 13.204 ( 0.497 0.861 4.405) 4.516 14.230 ( -3.665 -6.347 13.082) 14.995 14.230 ( 3.665 6.347 13.082) 14.995 14.941 ( -0.000 -0.000 11.799) 11.799 15.514 ( -0.000 -0.000 -12.347) 12.347 16.006 ( -0.000 -0.000 6.863) 6.863 16.204 ( -0.000 -0.000 -2.320) 2.320 17.477 ( -0.339 -0.588 -9.988) 10.011 17.477 ( 0.339 0.588 -9.988) 10.011 18.104 ( -2.331 -4.038 6.974) 8.389 18.104 ( 2.331 4.038 6.974) 8.389 19.139 ( -0.319 -0.552 -0.475) 0.794 19.139 ( 0.319 0.552 -0.475) 0.794 ======================= Grid point 686 (75/111) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.785 ( -0.000 -0.000 -37.804) 37.804 1.785 ( 0.000 0.000 -37.804) 37.804 1.785 ( -0.000 0.000 37.804) 37.804 1.785 ( 0.000 0.000 37.804) 37.804 3.016 ( 0.000 -0.000 -65.882) 65.882 3.016 ( -0.000 -0.000 65.882) 65.882 5.239 ( 0.000 -0.000 -13.552) 13.552 5.239 ( 0.000 -0.000 -13.552) 13.552 5.239 ( 0.000 0.000 13.552) 13.552 5.239 ( 0.000 -0.000 13.552) 13.552 8.417 ( -0.000 0.000 -26.762) 26.762 8.417 ( -0.000 -0.000 26.762) 26.762 11.578 ( 0.000 0.000 -5.019) 5.019 11.578 ( 0.000 -0.000 -5.019) 5.019 11.578 ( 0.000 0.000 5.019) 5.019 11.578 ( 0.000 -0.000 5.019) 5.019 12.044 ( 0.000 -0.000 -3.742) 3.742 12.044 ( -0.000 -0.000 -3.742) 3.742 12.044 ( 0.000 0.000 3.742) 3.742 12.044 ( -0.000 -0.000 3.742) 3.742 16.575 ( -0.000 0.000 -3.156) 3.156 16.575 ( 0.000 0.000 3.156) 3.156 16.935 ( -0.000 -0.000 -0.190) 0.190 16.935 ( -0.000 -0.000 -0.190) 0.190 16.935 ( -0.000 0.000 0.190) 0.190 16.935 ( 0.000 -0.000 0.190) 0.190 19.698 ( -0.000 0.000 -2.914) 2.914 19.698 ( 0.000 -0.000 2.914) 2.914 22.694 ( 0.000 0.000 -3.267) 3.267 22.694 ( -0.000 -0.000 3.267) 3.267 ======================= Grid point 688 (76/111) ======================= q-point: ( 0.06 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 261 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.822 ( 5.492 3.171 -39.105) 39.616 1.822 ( 5.492 3.171 39.105) 39.616 1.898 ( 9.534 5.504 -34.851) 36.549 1.898 ( 9.534 5.504 34.851) 36.549 3.305 ( 22.072 12.743 -52.241) 58.127 3.305 ( 22.072 12.743 52.241) 58.127 5.326 ( 7.528 4.347 -13.242) 15.841 5.326 ( 7.528 4.347 13.242) 15.841 5.567 ( 27.931 16.126 -12.245) 34.499 5.567 ( 27.931 16.126 12.245) 34.499 8.196 ( -15.453 -8.922 -11.167) 21.049 8.196 ( -15.453 -8.922 11.167) 21.049 11.533 ( -3.345 -1.931 -5.634) 6.831 11.533 ( -3.345 -1.931 5.634) 6.831 11.581 ( 1.533 0.885 -6.643) 6.874 11.581 ( 1.533 0.885 6.643) 6.874 12.117 ( 5.810 3.354 -4.829) 8.266 12.117 ( 5.810 3.354 4.829) 8.266 12.305 ( 18.637 10.760 -16.242) 26.961 12.305 ( 18.637 10.760 16.242) 26.961 16.229 ( -25.396 -14.663 -9.992) 30.981 16.229 ( -25.396 -14.663 9.992) 30.981 16.888 ( -2.585 -1.492 -11.346) 11.732 16.888 ( -2.585 -1.492 11.346) 11.732 16.928 ( -0.632 -0.365 -0.323) 0.798 16.928 ( -0.632 -0.365 0.323) 0.798 20.020 ( 21.928 12.660 -3.538) 25.566 20.020 ( 21.928 12.660 3.538) 25.566 22.314 ( -28.666 -16.551 -13.659) 35.808 22.314 ( -28.666 -16.551 13.659) 35.808 ======================= Grid point 690 (77/111) ======================= q-point: ( 0.11 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 262 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.089 ( 17.432 10.064 -30.903) 36.880 2.089 ( 17.432 10.064 30.903) 36.880 2.187 ( 15.124 8.732 -28.634) 33.540 2.187 ( 15.124 8.732 28.634) 33.540 3.871 ( 25.507 14.726 -30.087) 42.103 3.871 ( 25.507 14.726 30.087) 42.103 5.571 ( 13.688 7.903 -12.500) 20.151 5.571 ( 13.688 7.903 12.500) 20.151 6.441 ( 46.879 27.066 -9.826) 55.016 6.441 ( 46.879 27.066 9.826) 55.016 7.894 ( -8.579 -4.953 -5.500) 11.331 7.894 ( -8.579 -4.953 5.500) 11.331 11.454 ( -3.133 -1.809 -6.046) 7.046 11.454 ( -3.133 -1.809 6.046) 7.046 11.651 ( 4.093 2.363 -10.815) 11.802 11.651 ( 4.093 2.363 10.815) 11.802 12.280 ( 8.084 4.667 -5.234) 10.702 12.280 ( 8.084 4.667 5.234) 10.702 12.752 ( 19.397 11.199 -26.164) 34.442 12.752 ( 19.397 11.199 26.164) 34.442 15.648 ( -23.319 -13.463 -9.987) 28.719 15.648 ( -23.319 -13.463 9.987) 28.719 16.824 ( -3.162 -1.825 -13.666) 14.146 16.824 ( -3.162 -1.825 13.666) 14.146 16.906 ( -1.287 -0.743 -0.606) 1.605 16.906 ( -1.287 -0.743 0.606) 1.605 20.434 ( 10.183 5.879 -14.508) 18.675 20.434 ( 10.183 5.879 14.508) 18.675 21.637 ( -26.057 -15.044 -15.522) 33.856 21.637 ( -26.057 -15.044 15.522) 33.856 ======================= Grid point 692 (78/111) ======================= q-point: ( 0.17 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 261 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.545 ( 20.713 11.959 -20.864) 31.739 2.545 ( 20.713 11.959 20.864) 31.739 2.558 ( 16.960 9.792 -22.513) 29.839 2.558 ( 16.960 9.792 22.513) 29.839 4.415 ( 22.077 12.746 -9.136) 27.080 4.415 ( 22.077 12.746 9.136) 27.080 5.931 ( 17.501 10.104 -12.041) 23.524 5.931 ( 17.501 10.104 12.041) 23.524 7.551 ( 40.127 23.167 -6.664) 46.812 7.551 ( 40.127 23.167 6.664) 46.812 7.917 ( 19.634 11.336 -10.113) 24.825 7.917 ( 19.634 11.336 10.113) 24.825 11.402 ( -1.361 -0.786 -6.351) 6.542 11.402 ( -1.361 -0.786 6.351) 6.542 11.744 ( 3.625 2.093 -13.657) 14.284 11.744 ( 3.625 2.093 13.657) 14.284 12.472 ( 8.644 4.991 -4.614) 10.997 12.472 ( 8.644 4.991 4.614) 10.997 13.173 ( 17.656 10.194 -25.527) 32.669 13.173 ( 17.656 10.194 25.527) 32.669 15.201 ( -15.898 -9.179 -3.455) 18.679 15.201 ( -15.898 -9.179 3.455) 18.679 16.744 ( -3.845 -2.220 -12.330) 13.105 16.744 ( -3.845 -2.220 12.330) 13.105 16.869 ( -1.908 -1.102 -0.918) 2.387 16.869 ( -1.908 -1.102 0.918) 2.387 20.334 ( -17.804 -10.279 -34.727) 40.356 20.334 ( -17.804 -10.279 34.727) 40.356 21.300 ( -4.385 -2.532 -1.037) 5.168 21.300 ( -4.385 -2.532 1.037) 5.168 ======================= Grid point 694 (79/111) ======================= q-point: ( 0.22 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 262 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.942 ( 16.477 9.513 -17.502) 25.851 2.942 ( 16.477 9.513 17.502) 25.851 2.950 ( 13.476 7.781 -16.350) 22.572 2.950 ( 13.476 7.781 16.350) 22.572 4.902 ( 21.729 12.545 -9.214) 26.729 4.902 ( 21.729 12.545 9.214) 26.729 6.348 ( 18.731 10.814 -12.933) 25.200 6.348 ( 18.731 10.814 12.933) 25.200 7.974 ( 14.410 8.319 -17.351) 24.040 7.974 ( 14.410 8.319 17.351) 24.040 8.994 ( 55.547 32.070 -10.930) 65.065 8.994 ( 55.547 32.070 10.930) 65.065 11.395 ( 0.758 0.438 -6.899) 6.954 11.395 ( 0.758 0.438 6.899) 6.954 11.806 ( 1.852 1.069 -13.889) 14.052 11.806 ( 1.852 1.069 13.889) 14.052 12.666 ( 8.232 4.753 -3.246) 10.045 12.666 ( 8.232 4.753 3.246) 10.045 13.553 ( 15.347 8.860 -20.536) 27.125 13.553 ( 15.347 8.860 20.536) 27.125 14.928 ( -7.768 -4.485 -6.020) 10.803 14.928 ( -7.768 -4.485 6.020) 10.803 16.653 ( -4.031 -2.328 -11.978) 12.851 16.653 ( -4.031 -2.328 11.978) 12.851 16.821 ( -2.326 -1.343 -1.149) 2.921 16.821 ( -2.326 -1.343 1.149) 2.921 19.833 ( -23.257 -13.428 -35.065) 44.168 19.833 ( -23.257 -13.428 35.065) 44.168 21.236 ( -4.088 -2.360 -2.615) 5.397 21.236 ( -4.088 -2.360 2.615) 5.397 ======================= Grid point 696 (80/111) ======================= q-point: ( 0.28 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 261 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.131 ( 2.749 1.587 -14.226) 14.575 3.131 ( 2.749 1.587 14.226) 14.575 3.297 ( 14.512 8.378 -13.588) 21.574 3.297 ( 14.512 8.378 13.588) 21.574 5.434 ( 25.079 14.479 -20.514) 35.488 5.434 ( 25.079 14.479 20.514) 35.488 6.767 ( 17.792 10.272 -15.457) 25.709 6.767 ( 17.792 10.272 15.457) 25.709 8.333 ( 16.129 9.312 -21.195) 28.215 8.333 ( 16.129 9.312 21.195) 28.215 10.211 ( 49.983 28.858 -17.946) 60.441 10.211 ( 49.983 28.858 17.946) 60.441 11.433 ( 2.431 1.404 -7.664) 8.162 11.433 ( 2.431 1.404 7.664) 8.162 11.837 ( 1.336 0.771 -11.635) 11.737 11.837 ( 1.336 0.771 11.635) 11.737 12.841 ( 7.015 4.050 -1.223) 8.192 12.841 ( 7.015 4.050 1.223) 8.192 13.832 ( 7.936 4.582 -14.231) 16.926 13.832 ( 7.936 4.582 14.231) 16.926 14.886 ( 5.260 3.037 -8.805) 10.697 14.886 ( 5.260 3.037 8.805) 10.697 16.566 ( -3.474 -2.005 -13.738) 14.311 16.566 ( -3.474 -2.005 13.738) 14.311 16.767 ( -2.335 -1.348 -1.227) 2.962 16.767 ( -2.335 -1.348 1.227) 2.962 19.332 ( -20.286 -11.712 -30.648) 38.575 19.332 ( -20.286 -11.712 30.648) 38.575 21.065 ( -11.156 -6.441 -1.945) 13.028 21.065 ( -11.156 -6.441 1.945) 13.028 ======================= Grid point 698 (81/111) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 262 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.111 ( -3.564 -2.057 -12.225) 12.899 3.111 ( -3.564 -2.057 12.225) 12.899 3.594 ( 11.504 6.642 -10.680) 17.045 3.594 ( 11.504 6.642 10.680) 17.045 6.021 ( 25.843 14.920 -24.499) 38.609 6.021 ( 25.843 14.920 24.499) 38.609 7.145 ( 15.230 8.793 -18.761) 25.715 7.145 ( 15.230 8.793 18.761) 25.715 8.661 ( 11.847 6.840 -22.303) 26.164 8.661 ( 11.847 6.840 22.303) 26.164 11.201 ( 34.881 20.138 -25.511) 47.676 11.201 ( 34.881 20.138 25.511) 47.676 11.498 ( 3.092 1.785 -8.368) 9.098 11.498 ( 3.092 1.785 8.368) 9.098 11.910 ( 6.994 4.038 -10.696) 13.403 11.910 ( 6.994 4.038 10.696) 13.403 12.980 ( 5.207 3.006 -1.339) 6.160 12.980 ( 5.207 3.006 1.339) 6.160 13.888 ( -2.309 -1.333 -13.848) 14.102 13.888 ( -2.309 -1.333 13.848) 14.102 15.182 ( 19.537 11.280 -9.514) 24.483 15.182 ( 19.537 11.280 9.514) 24.483 16.505 ( -1.568 -0.906 -17.013) 17.109 16.505 ( -1.568 -0.906 17.013) 17.109 16.718 ( -1.875 -1.083 -1.148) 2.451 16.718 ( -1.875 -1.083 1.148) 2.451 18.921 ( -15.725 -9.079 -25.515) 31.316 18.921 ( -15.725 -9.079 25.515) 31.316 20.731 ( -17.982 -10.382 -1.965) 20.857 20.731 ( -17.982 -10.382 1.965) 20.857 ======================= Grid point 700 (82/111) ======================= q-point: ( 0.39 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 261 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.008 ( -4.869 -2.811 -11.145) 12.482 3.008 ( -4.869 -2.811 11.145) 12.482 3.815 ( 7.858 4.537 -8.736) 12.595 3.815 ( 7.858 4.537 8.736) 12.595 6.576 ( 22.121 12.771 -24.359) 35.296 6.576 ( 22.121 12.771 24.359) 35.296 7.450 ( 11.307 6.528 -21.787) 25.399 7.450 ( 11.307 6.528 21.787) 25.399 8.849 ( 4.600 2.656 -20.779) 21.447 8.849 ( 4.600 2.656 20.779) 21.447 11.565 ( 2.631 1.519 -8.759) 9.271 11.565 ( 2.631 1.519 8.759) 9.271 11.681 ( 9.347 5.396 -17.971) 20.963 11.681 ( 9.347 5.396 17.971) 20.963 12.270 ( 22.590 13.042 -26.439) 37.141 12.270 ( 22.590 13.042 26.439) 37.141 13.076 ( 3.229 1.864 -4.087) 5.532 13.076 ( 3.229 1.864 4.087) 5.532 13.769 ( -7.480 -4.319 -22.435) 24.040 13.769 ( -7.480 -4.319 22.435) 24.040 15.674 ( 20.752 11.981 -18.907) 30.524 15.674 ( 20.752 11.981 18.907) 30.524 16.527 ( 4.878 2.816 -20.220) 20.990 16.527 ( 4.878 2.816 20.220) 20.990 16.684 ( -1.151 -0.665 -0.981) 1.652 16.684 ( -1.151 -0.665 0.981) 1.652 18.623 ( -10.393 -6.000 -19.870) 23.213 18.623 ( -10.393 -6.000 19.870) 23.213 20.267 ( -22.073 -12.744 -2.484) 25.609 20.267 ( -22.073 -12.744 2.484) 25.609 ======================= Grid point 702 (83/111) ======================= q-point: ( 0.44 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 262 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.913 ( -3.123 -1.803 -10.969) 11.546 2.913 ( -3.123 -1.803 10.969) 11.546 3.950 ( 3.951 2.281 -7.666) 8.921 3.950 ( 3.951 2.281 7.666) 8.921 6.991 ( 13.549 7.823 -22.842) 27.687 6.991 ( 13.549 7.823 22.842) 27.687 7.650 ( 6.099 3.521 -23.823) 24.842 7.650 ( 6.099 3.521 23.823) 24.842 8.889 ( -0.290 -0.167 -17.068) 17.072 8.889 ( -0.290 -0.167 17.068) 17.072 11.612 ( 1.437 0.829 -8.851) 9.005 11.612 ( 1.437 0.829 8.851) 9.005 11.812 ( 3.623 2.092 -14.091) 14.699 11.812 ( 3.623 2.092 14.091) 14.699 12.750 ( 17.905 10.338 -36.477) 41.929 12.750 ( 17.905 10.338 36.477) 41.929 13.129 ( 1.478 0.853 -6.314) 6.540 13.129 ( 1.478 0.853 6.314) 6.540 13.569 ( -9.571 -5.526 -29.857) 31.836 13.569 ( -9.571 -5.526 29.857) 31.836 15.992 ( 6.609 3.816 -19.314) 20.767 15.992 ( 6.609 3.816 19.314) 20.767 16.665 ( -0.488 -0.282 -0.822) 0.997 16.665 ( -0.488 -0.282 0.822) 0.997 16.771 ( 14.577 8.416 -12.539) 20.989 16.771 ( 14.577 8.416 12.539) 20.989 18.451 ( -4.671 -2.697 -14.712) 15.669 18.451 ( -4.671 -2.697 14.712) 15.669 19.781 ( -18.728 -10.813 -3.289) 21.874 19.781 ( -18.728 -10.813 3.289) 21.874 ======================= Grid point 704 (84/111) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.876 ( 0.000 0.000 -11.022) 11.022 2.876 ( 0.000 0.000 11.022) 11.022 3.995 ( 0.000 0.000 -7.333) 7.333 3.995 ( 0.000 0.000 7.333) 7.333 7.153 ( 0.000 0.000 -22.035) 22.035 7.153 ( 0.000 0.000 22.035) 22.035 7.720 ( 0.000 0.000 -24.531) 24.531 7.720 ( 0.000 0.000 24.531) 24.531 8.877 ( 0.000 0.000 -14.641) 14.641 8.877 ( 0.000 0.000 14.641) 14.641 11.629 ( 0.000 0.000 -8.847) 8.847 11.629 ( 0.000 0.000 8.847) 8.847 11.855 ( 0.000 0.000 -13.573) 13.573 11.855 ( 0.000 0.000 13.573) 13.573 13.000 ( 0.000 0.000 -38.709) 38.709 13.000 ( -0.000 -0.000 38.709) 38.709 13.146 ( 0.000 0.000 -7.185) 7.185 13.146 ( 0.000 0.000 7.185) 7.185 13.413 ( -0.000 -0.000 -32.827) 32.827 13.413 ( 0.000 0.000 32.827) 32.827 16.052 ( 0.000 0.000 -16.275) 16.275 16.052 ( 0.000 0.000 16.275) 16.275 16.660 ( 0.000 0.000 -0.758) 0.758 16.660 ( 0.000 0.000 0.758) 0.758 16.980 ( 0.000 0.000 -6.386) 6.386 16.980 ( 0.000 0.000 6.386) 6.386 18.402 ( 0.000 0.000 -12.691) 12.691 18.402 ( 0.000 0.000 12.691) 12.691 19.538 ( 0.000 0.000 -3.728) 3.728 19.538 ( 0.000 0.000 3.728) 3.728 ======================= Grid point 726 (85/111) ======================= q-point: ( 0.06 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 261 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.965 ( 7.309 12.660 -29.070) 32.539 1.965 ( 7.309 12.660 29.070) 32.539 2.129 ( 9.569 16.574 -24.981) 31.469 2.129 ( 9.569 16.574 24.981) 31.469 3.711 ( 14.664 25.399 -36.178) 46.573 3.711 ( 14.664 25.399 36.178) 46.573 5.505 ( 7.780 13.476 -12.531) 19.979 5.505 ( 7.780 13.476 12.531) 19.979 6.154 ( 24.243 41.990 -10.307) 49.569 6.154 ( 24.243 41.990 10.307) 49.569 7.955 ( -6.860 -11.882 -2.017) 13.868 7.955 ( -6.860 -11.882 2.017) 13.868 11.525 ( -0.586 -1.014 -5.813) 5.930 11.525 ( -0.586 -1.014 5.813) 5.930 11.581 ( 1.138 1.971 -1.194) 2.570 11.581 ( 1.138 1.971 1.194) 2.570 12.223 ( 3.911 6.773 -0.900) 7.873 12.223 ( 3.911 6.773 0.900) 7.873 12.639 ( 11.721 20.301 -22.425) 32.441 12.639 ( 11.721 20.301 22.425) 32.441 15.795 ( -14.505 -25.123 -11.251) 31.115 15.795 ( -14.505 -25.123 11.251) 31.115 16.839 ( -1.873 -3.243 -12.899) 13.432 16.839 ( -1.873 -3.243 12.899) 13.432 16.918 ( -0.424 -0.734 -0.284) 0.894 16.918 ( -0.424 -0.734 0.284) 0.894 20.354 ( 9.114 15.785 -9.878) 20.732 20.354 ( 9.114 15.785 9.878) 20.732 21.807 ( -17.103 -29.623 -17.684) 38.506 21.807 ( -17.103 -29.623 17.684) 38.506 ======================= Grid point 728 (86/111) ======================= q-point: ( 0.11 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.312 ( 16.065 14.397 -15.483) 26.554 2.312 ( 16.065 14.397 15.483) 26.554 2.506 ( 12.277 20.558 -15.395) 28.467 2.506 ( 12.277 20.558 15.395) 28.467 4.217 ( 17.722 18.838 -16.872) 30.880 4.217 ( 17.722 18.838 16.872) 30.880 5.836 ( 11.837 18.517 -11.693) 24.895 5.836 ( 11.837 18.517 11.693) 24.895 7.139 ( 39.167 41.593 -8.893) 57.819 7.139 ( 39.167 41.593 8.893) 57.819 7.834 ( 1.724 1.202 -10.611) 10.817 7.834 ( 1.724 1.202 10.611) 10.817 11.480 ( -4.665 3.521 -7.373) 9.409 11.480 ( -4.665 3.521 7.373) 9.409 11.674 ( 6.126 1.112 -8.701) 10.699 11.674 ( 6.126 1.112 8.701) 10.699 12.371 ( 6.884 4.401 -2.189) 8.459 12.371 ( 6.884 4.401 2.189) 8.459 13.043 ( 13.430 17.127 -23.710) 32.185 13.043 ( 13.430 17.127 23.710) 32.185 15.336 ( -14.033 -16.596 -5.720) 22.474 15.336 ( -14.033 -16.596 5.720) 22.474 16.765 ( -2.598 -3.963 -11.308) 12.261 16.765 ( -2.598 -3.963 11.308) 12.261 16.896 ( -1.464 -0.399 -0.425) 1.576 16.896 ( -1.464 -0.399 0.425) 1.576 20.447 ( -6.956 -7.913 -29.387) 31.219 20.447 ( -6.956 -7.913 29.387) 31.219 21.356 ( -8.260 -9.887 -3.938) 13.472 21.356 ( -8.260 -9.887 3.938) 13.472 ======================= Grid point 730 (87/111) ======================= q-point: ( 0.17 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.729 ( 16.045 11.736 -10.447) 22.457 2.729 ( 16.045 11.736 10.447) 22.457 2.918 ( 11.204 20.405 -11.424) 25.930 2.918 ( 11.204 20.405 11.424) 25.930 4.680 ( 18.458 13.692 -2.157) 23.082 4.680 ( 18.458 13.692 2.157) 23.082 6.252 ( 12.898 22.005 -11.428) 27.949 6.252 ( 12.898 22.005 11.428) 27.949 7.846 ( 11.798 10.667 -13.153) 20.639 7.846 ( 11.798 10.667 13.153) 20.639 8.444 ( 46.715 37.565 -7.615) 60.427 8.444 ( 46.715 37.565 7.615) 60.427 11.453 ( -3.354 5.211 -7.472) 9.708 11.453 ( -3.354 5.211 7.472) 9.708 11.778 ( 3.608 2.156 -11.485) 12.230 11.778 ( 3.608 2.156 11.485) 12.230 12.542 ( 9.194 2.292 -2.222) 9.732 12.542 ( 9.194 2.292 2.222) 9.732 13.428 ( 13.017 14.933 -20.578) 28.564 13.428 ( 13.017 14.933 20.578) 28.564 15.003 ( -9.258 -10.320 -2.947) 14.174 15.003 ( -9.258 -10.320 2.947) 14.174 16.675 ( -2.915 -4.486 -9.851) 11.210 16.675 ( -2.915 -4.486 9.851) 11.210 16.861 ( -2.441 0.082 -0.209) 2.451 16.861 ( -2.441 0.082 0.209) 2.451 20.043 ( -19.316 -18.382 -36.104) 44.883 20.043 ( -19.316 -18.382 36.104) 44.883 21.258 ( -1.711 -2.443 -2.661) 3.997 21.258 ( -1.711 -2.443 2.661) 3.997 ======================= Grid point 732 (88/111) ======================= q-point: ( 0.22 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.036 ( 9.056 4.141 -11.716) 15.376 3.036 ( 9.056 4.141 11.716) 15.376 3.273 ( 7.657 19.879 -11.848) 24.376 3.273 ( 7.657 19.879 11.848) 24.376 5.157 ( 22.689 13.328 -16.338) 30.974 5.157 ( 22.689 13.328 16.338) 30.974 6.691 ( 11.761 23.483 -12.634) 29.144 6.691 ( 11.761 23.483 12.634) 29.144 8.179 ( 14.347 12.528 -19.155) 27.013 8.179 ( 14.347 12.528 19.155) 27.013 9.646 ( 49.854 32.935 -14.009) 61.371 9.646 ( 49.854 32.935 14.009) 61.371 11.471 ( -1.275 6.609 -7.730) 10.250 11.471 ( -1.275 6.609 7.730) 10.250 11.834 ( 0.628 2.127 -11.422) 11.636 11.834 ( 0.628 2.127 11.422) 11.636 12.723 ( 9.517 1.470 -1.510) 9.748 12.723 ( 9.517 1.470 1.510) 9.748 13.766 ( 9.690 12.343 -15.762) 22.241 13.766 ( 9.690 12.343 15.762) 22.241 14.837 ( -0.441 -4.538 -7.978) 9.188 14.837 ( -0.441 -4.538 7.978) 9.188 16.581 ( -2.660 -4.724 -10.171) 11.526 16.581 ( -2.660 -4.724 10.171) 11.526 16.818 ( -3.099 0.898 -0.185) 3.232 16.818 ( -3.099 0.898 0.185) 3.232 19.534 ( -19.140 -16.450 -32.480) 41.133 19.534 ( -19.140 -16.450 32.480) 41.133 21.149 ( -6.673 -6.856 -1.922) 9.758 21.149 ( -6.673 -6.856 1.922) 9.758 ======================= Grid point 734 (89/111) ======================= q-point: ( 0.28 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.110 ( 0.210 -3.011 -12.159) 12.528 3.110 ( 0.210 -3.011 12.159) 12.528 3.584 ( 5.782 19.580 -10.458) 22.939 3.584 ( 5.782 19.580 10.458) 22.939 5.715 ( 26.178 13.989 -23.170) 37.654 5.715 ( 26.178 13.989 23.170) 37.654 7.102 ( 9.142 23.158 -15.218) 29.180 7.102 ( 9.142 23.158 15.218) 29.180 8.544 ( 12.820 12.069 -21.180) 27.543 8.544 ( 12.820 12.069 21.180) 27.543 10.721 ( 42.207 21.624 -20.490) 51.661 10.721 ( 42.207 21.624 20.490) 51.661 11.546 ( 0.991 10.049 -8.477) 13.184 11.546 ( 0.991 10.049 8.477) 13.184 11.860 ( 1.460 1.533 -9.550) 9.782 11.860 ( 1.460 1.533 9.550) 9.782 12.884 ( 7.793 0.760 -0.266) 7.834 12.884 ( 7.793 0.760 0.266) 7.834 13.946 ( -0.668 6.963 -10.576) 12.680 13.946 ( -0.668 6.963 10.576) 12.680 14.953 ( 15.310 3.637 -7.939) 17.625 14.953 ( 15.310 3.637 7.939) 17.625 16.497 ( -1.492 -4.708 -12.078) 13.049 16.497 ( -1.492 -4.708 12.078) 13.049 16.777 ( -3.313 2.317 -0.645) 4.093 16.777 ( -3.313 2.317 0.645) 4.093 19.086 ( -16.042 -12.977 -27.638) 34.491 19.086 ( -16.042 -12.977 27.638) 34.491 20.886 ( -13.197 -11.854 -1.678) 17.818 20.886 ( -13.197 -11.854 1.678) 17.818 ======================= Grid point 736 (90/111) ======================= q-point: ( 0.33 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.032 ( -3.148 -5.737 -11.331) 13.086 3.032 ( -3.148 -5.737 11.331) 13.086 3.843 ( 2.592 18.022 -8.385) 20.046 3.843 ( 2.592 18.022 8.385) 20.046 6.292 ( 25.195 12.559 -24.512) 37.327 6.292 ( 25.195 12.559 24.512) 37.327 7.448 ( 5.498 21.264 -18.198) 28.523 7.448 ( 5.498 21.264 18.198) 28.523 8.817 ( 6.274 9.269 -20.781) 23.603 8.817 ( 6.274 9.269 20.781) 23.603 11.376 ( 18.537 1.947 -15.818) 24.446 11.376 ( 18.537 1.947 15.818) 24.446 11.710 ( 1.028 13.045 -13.303) 18.660 11.710 ( 1.028 13.045 13.303) 18.660 12.027 ( 17.915 9.041 -16.848) 26.202 12.027 ( 17.915 9.041 16.848) 26.202 12.997 ( 5.549 -1.015 -3.328) 6.549 12.997 ( 5.549 -1.015 3.328) 6.549 13.906 ( -8.452 3.101 -15.638) 18.044 13.906 ( -8.452 3.101 15.638) 18.044 15.379 ( 24.731 8.376 -13.282) 29.295 15.379 ( 24.731 8.376 13.282) 29.295 16.450 ( 1.823 -4.225 -14.365) 15.084 16.450 ( 1.823 -4.225 14.365) 15.084 16.756 ( -3.036 4.682 -1.895) 5.893 16.756 ( -3.036 4.682 1.895) 5.893 18.738 ( -11.739 -9.299 -22.218) 26.794 18.738 ( -11.739 -9.299 22.218) 26.794 20.476 ( -18.537 -15.338 -2.010) 24.144 20.476 ( -18.537 -15.338 2.010) 24.144 ======================= Grid point 738 (91/111) ======================= q-point: ( 0.39 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.921 ( -2.466 -5.750 -11.150) 12.786 2.921 ( -2.466 -5.750 11.150) 12.786 4.023 ( -1.307 16.051 -6.974) 17.549 4.023 ( -1.307 16.051 6.974) 17.549 6.788 ( 19.508 8.754 -23.377) 31.681 6.788 ( 19.508 8.754 23.377) 31.681 7.698 ( 0.945 17.887 -20.621) 27.314 7.698 ( 0.945 17.887 20.621) 27.314 8.937 ( -1.047 6.752 -17.881) 19.142 8.937 ( -1.047 6.752 17.881) 19.142 11.568 ( 6.793 0.412 -9.522) 11.704 11.568 ( 6.793 0.412 9.522) 11.704 11.782 ( 0.390 2.802 -12.479) 12.795 11.782 ( 0.390 2.802 12.479) 12.795 12.523 ( 21.387 12.274 -31.704) 40.164 12.523 ( 21.387 12.274 31.704) 40.164 13.055 ( 3.937 -3.551 -7.399) 9.103 13.055 ( 3.937 -3.551 7.399) 9.103 13.753 ( -12.009 2.452 -22.581) 25.693 13.753 ( -12.009 2.452 22.581) 25.693 15.831 ( 16.974 3.758 -20.576) 26.937 15.831 ( 16.974 3.758 20.576) 26.937 16.511 ( 9.721 -3.030 -11.609) 15.442 16.511 ( 9.721 -3.030 11.609) 15.442 16.785 ( -0.214 9.127 -5.160) 10.487 16.785 ( -0.214 9.127 5.160) 10.487 18.506 ( -6.618 -5.697 -16.627) 18.781 18.506 ( -6.618 -5.697 16.627) 18.781 19.985 ( -19.740 -15.514 -2.728) 25.255 19.985 ( -19.740 -15.514 2.728) 25.255 ======================= Grid point 740 (92/111) ======================= q-point: ( 0.44 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.851 ( 0.280 -4.338 -11.335) 12.140 2.851 ( 0.280 -4.338 11.335) 12.140 4.114 ( -5.351 13.881 -6.309) 16.159 4.114 ( -5.351 13.881 6.309) 16.159 7.091 ( 8.427 2.197 -22.038) 23.697 7.091 ( 8.427 2.197 22.038) 23.697 7.826 ( -4.200 13.703 -21.934) 26.201 7.826 ( -4.200 13.703 21.934) 26.201 8.947 ( -4.226 6.567 -14.286) 16.281 8.947 ( -4.226 6.567 14.286) 16.281 11.650 ( 0.771 3.054 -7.908) 8.512 11.650 ( 0.771 3.054 7.908) 8.512 11.805 ( 2.634 -3.347 -13.403) 14.063 11.805 ( 2.634 -3.347 13.403) 14.063 12.913 ( 12.660 5.587 -34.492) 37.164 12.913 ( 12.660 5.587 34.492) 37.164 13.060 ( 1.886 -6.257 -14.032) 15.480 13.060 ( 1.886 -6.257 14.032) 15.480 13.578 ( -11.163 5.713 -24.746) 27.742 13.578 ( -11.163 5.713 24.746) 27.742 16.000 ( 4.685 -2.546 -17.201) 18.009 16.000 ( 4.685 -2.546 17.201) 18.009 16.619 ( 4.417 -3.103 -3.042) 6.196 16.619 ( 4.417 -3.103 3.042) 6.196 16.952 ( 5.736 7.627 -5.392) 10.962 16.952 ( 5.736 7.627 5.392) 10.962 18.399 ( -1.334 -2.613 -12.812) 13.144 18.399 ( -1.334 -2.613 12.812) 13.144 19.583 ( -9.758 -8.588 -3.474) 13.455 19.583 ( -9.758 -8.588 3.474) 13.455 ======================= Grid point 764 (93/111) ======================= q-point: ( 0.11 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 262 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.647 ( 10.405 18.021 -9.633) 22.931 2.647 ( 10.405 18.021 9.633) 22.931 2.932 ( 12.594 21.813 -10.657) 27.349 2.932 ( 12.594 21.813 10.657) 27.349 4.582 ( 10.492 18.172 -1.492) 21.036 4.582 ( 10.492 18.172 1.492) 21.036 6.267 ( 14.022 24.287 -10.428) 29.921 6.267 ( 14.022 24.287 10.428) 29.921 7.791 ( 9.222 15.973 -8.779) 20.427 7.791 ( 9.222 15.973 8.779) 20.427 8.219 ( 26.309 45.569 -3.909) 52.763 8.219 ( 26.309 45.569 3.909) 52.763 11.537 ( 0.839 1.453 -10.125) 10.263 11.537 ( 0.839 1.453 10.125) 10.263 11.742 ( 3.390 5.872 -3.476) 7.620 11.742 ( 3.390 5.872 3.476) 7.620 12.461 ( 2.918 5.054 -3.727) 6.925 12.461 ( 2.918 5.054 3.727) 6.925 13.393 ( 10.340 17.910 -18.824) 27.964 13.393 ( 10.340 17.910 18.824) 27.964 15.032 ( -7.923 -13.723 -0.155) 15.847 15.032 ( -7.923 -13.723 0.155) 15.847 16.676 ( -2.811 -4.868 -8.428) 10.131 16.676 ( -2.811 -4.868 8.428) 10.131 16.885 ( -0.449 -0.777 -0.986) 1.333 16.885 ( -0.449 -0.777 0.986) 1.333 20.119 ( -13.026 -22.562 -36.172) 44.577 20.119 ( -13.026 -22.562 36.172) 44.577 21.259 ( -1.478 -2.561 -2.406) 3.812 21.259 ( -1.478 -2.561 2.406) 3.812 ======================= Grid point 766 (94/111) ======================= q-point: ( 0.17 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.953 ( 7.959 9.228 -10.424) 16.036 2.953 ( 7.959 9.228 10.424) 16.036 3.348 ( 10.015 23.068 -10.044) 27.080 3.348 ( 10.015 23.068 10.044) 27.080 4.961 ( 15.578 15.431 -12.627) 25.303 4.961 ( 15.578 15.431 12.627) 25.303 6.760 ( 12.570 28.432 -9.576) 32.528 6.760 ( 12.570 28.432 9.576) 32.528 8.096 ( 11.300 15.276 -16.588) 25.223 8.096 ( 11.300 15.276 16.588) 25.223 9.242 ( 37.942 41.937 -11.937) 57.799 9.242 ( 37.942 41.937 11.937) 57.799 11.557 ( -0.953 4.156 -9.744) 10.637 11.557 ( -0.953 4.156 9.744) 10.637 11.857 ( 1.867 5.998 -6.542) 9.070 11.857 ( 1.867 5.998 6.542) 9.070 12.584 ( 7.274 2.752 -2.102) 8.056 12.584 ( 7.274 2.752 2.102) 8.056 13.739 ( 10.145 16.417 -14.436) 24.101 13.739 ( 10.145 16.417 14.436) 24.101 14.812 ( -4.330 -8.759 -4.919) 10.939 14.812 ( -4.330 -8.759 4.919) 10.939 16.577 ( -2.867 -5.347 -6.860) 9.158 16.577 ( -2.867 -5.347 6.860) 9.158 16.867 ( -1.417 0.472 -1.075) 1.840 16.867 ( -1.417 0.472 1.075) 1.840 19.649 ( -15.588 -20.863 -33.259) 42.242 19.649 ( -15.588 -20.863 33.259) 42.242 21.173 ( -4.406 -6.824 -1.647) 8.288 21.173 ( -4.406 -6.824 1.647) 8.288 ======================= Grid point 768 (95/111) ======================= q-point: ( 0.22 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.071 ( 1.455 -0.983 -11.373) 11.508 3.071 ( 1.455 -0.983 11.373) 11.508 3.723 ( 5.910 25.239 -8.841) 27.388 3.723 ( 5.910 25.239 8.841) 27.388 5.435 ( 22.115 15.196 -21.181) 34.185 5.435 ( 22.115 15.196 21.181) 34.185 7.235 ( 8.520 30.582 -10.122) 33.321 7.235 ( 8.520 30.582 10.122) 33.321 8.465 ( 12.611 16.234 -18.627) 27.740 8.465 ( 12.611 16.234 18.627) 27.740 10.262 ( 38.622 29.176 -16.813) 51.240 10.262 ( 38.622 29.176 16.813) 51.240 11.605 ( 1.703 5.617 -8.645) 10.450 11.605 ( 1.703 5.617 8.645) 10.450 11.907 ( -2.267 5.361 -7.370) 9.392 11.907 ( -2.267 5.361 7.370) 9.392 12.752 ( 8.616 2.301 -0.551) 8.935 12.752 ( 8.616 2.301 0.551) 8.935 14.029 ( 3.905 14.321 -9.604) 17.679 14.029 ( 3.905 14.321 9.604) 17.679 14.754 ( 7.054 -3.841 -7.851) 11.232 14.754 ( 7.054 -3.841 7.851) 11.232 16.477 ( -2.326 -5.656 -7.153) 9.411 16.477 ( -2.326 -5.656 7.153) 9.411 16.850 ( -2.010 2.370 -1.357) 3.391 16.850 ( -2.010 2.370 1.357) 3.391 19.203 ( -14.539 -16.721 -28.695) 36.254 19.203 ( -14.539 -16.721 28.695) 36.254 20.957 ( -9.640 -12.662 -1.122) 15.954 20.957 ( -9.640 -12.662 1.122) 15.954 ======================= Grid point 770 (96/111) ======================= q-point: ( 0.28 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.016 ( -2.464 -6.493 -11.290) 13.254 3.016 ( -2.464 -6.493 11.290) 13.254 4.039 ( 1.429 25.843 -6.689) 26.733 4.039 ( 1.429 25.843 6.689) 26.733 5.987 ( 24.827 13.587 -23.868) 37.022 5.987 ( 24.827 13.587 23.868) 37.022 7.640 ( 3.494 30.251 -11.888) 32.690 7.640 ( 3.494 30.251 11.888) 32.690 8.809 ( 8.834 14.960 -18.428) 25.327 8.809 ( 8.834 14.960 18.428) 25.327 11.048 ( 26.352 12.156 -16.917) 33.592 11.048 ( 26.352 12.156 16.917) 33.592 11.767 ( 9.219 8.400 -9.413) 15.625 11.767 ( 9.219 8.400 9.413) 15.625 11.917 ( -0.084 6.276 -3.389) 7.133 11.917 ( -0.084 6.276 3.389) 7.133 12.897 ( 5.773 1.309 -1.490) 6.104 12.897 ( 5.773 1.309 1.490) 6.104 14.103 ( -7.581 8.755 -7.687) 13.900 14.103 ( -7.581 8.755 7.687) 13.900 15.023 ( 23.063 3.377 -8.405) 24.778 15.023 ( 23.063 3.377 8.405) 24.778 16.392 ( -0.751 -5.735 -8.543) 10.316 16.392 ( -0.751 -5.735 8.543) 10.316 16.851 ( -2.037 4.957 -2.172) 5.782 16.851 ( -2.037 4.957 2.172) 5.782 18.833 ( -11.765 -12.419 -23.514) 29.079 18.833 ( -11.765 -12.419 23.514) 29.079 20.599 ( -14.772 -17.093 -1.322) 22.630 20.599 ( -14.772 -17.093 1.322) 22.630 ======================= Grid point 772 (97/111) ======================= q-point: ( 0.33 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.894 ( -2.616 -7.958 -11.554) 14.271 2.894 ( -2.616 -7.958 11.554) 14.271 4.275 ( -3.233 25.011 -4.863) 25.684 4.275 ( -3.233 25.011 4.863) 25.684 6.516 ( 22.577 9.953 -23.325) 33.954 6.516 ( 22.577 9.953 23.325) 33.954 7.940 ( -1.862 27.368 -13.825) 30.718 7.940 ( -1.862 27.368 13.825) 30.718 9.040 ( 1.398 13.742 -16.103) 21.216 9.040 ( 1.398 13.742 16.103) 21.216 11.398 ( 11.772 0.369 -9.795) 15.319 11.398 ( 11.772 0.369 9.795) 15.319 11.835 ( -2.215 0.869 -6.705) 7.114 11.835 ( -2.215 0.869 6.705) 7.114 12.278 ( 21.706 14.140 -23.524) 34.992 12.278 ( 21.706 14.140 23.524) 34.992 12.969 ( 2.675 -0.801 -4.923) 5.660 12.969 ( 2.675 -0.801 4.923) 5.660 14.000 ( -11.890 6.108 -14.069) 19.407 14.000 ( -11.890 6.108 14.069) 19.407 15.498 ( 25.089 3.430 -15.852) 29.875 15.498 ( 25.089 3.430 15.852) 29.875 16.357 ( 3.697 -4.924 -10.007) 11.750 16.357 ( 3.697 -4.924 10.007) 11.750 16.885 ( -1.139 8.010 -3.431) 8.788 16.885 ( -1.139 8.010 3.431) 8.788 18.562 ( -7.887 -8.402 -17.920) 21.306 18.562 ( -7.887 -8.402 17.920) 21.306 20.138 ( -17.764 -18.630 -1.910) 25.813 20.138 ( -17.764 -18.630 1.910) 25.813 ======================= Grid point 774 (98/111) ======================= q-point: ( 0.39 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.791 ( -0.305 -7.193 -12.176) 14.145 2.791 ( -0.305 -7.193 12.176) 14.145 4.419 ( -7.831 23.337 -3.758) 24.901 4.419 ( -7.831 23.337 3.758) 24.901 6.917 ( 15.169 4.086 -21.816) 26.884 6.917 ( 15.169 4.086 21.816) 26.884 8.111 ( -7.059 22.831 -14.986) 28.208 8.111 ( -7.059 22.831 14.986) 28.208 9.137 ( -5.397 14.128 -12.676) 19.734 9.137 ( -5.397 14.128 12.676) 19.734 11.561 ( 9.366 -2.475 -7.829) 12.455 11.561 ( 9.366 -2.475 7.829) 12.455 11.791 ( -2.736 -1.066 -6.959) 7.553 11.791 ( -2.736 -1.066 6.959) 7.553 12.728 ( 16.048 7.198 -25.839) 31.257 12.728 ( 16.048 7.198 25.839) 31.257 12.990 ( 1.644 -0.978 -9.076) 9.275 12.990 ( 1.644 -0.978 9.076) 9.275 13.843 ( -12.690 6.213 -17.775) 22.707 13.843 ( -12.690 6.213 17.775) 22.707 15.829 ( 12.328 -3.588 -18.870) 22.824 15.829 ( 12.328 -3.588 18.870) 22.824 16.443 ( 10.110 -3.817 -7.773) 13.312 16.443 ( 10.110 -3.817 7.773) 13.312 16.979 ( 1.683 9.670 -3.661) 10.476 16.979 ( 1.683 9.670 3.661) 10.476 18.400 ( -3.266 -5.013 -13.050) 14.356 18.400 ( -3.266 -5.013 13.050) 14.356 19.679 ( -14.308 -14.812 -2.739) 20.775 19.679 ( -14.308 -14.812 2.739) 20.775 ======================= Grid point 776 (99/111) ======================= q-point: ( 0.44 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 262 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.752 ( 3.106 -5.380 -12.494) 13.953 2.752 ( 3.106 -5.380 12.494) 13.953 4.467 ( -12.196 21.125 -3.399) 24.628 4.467 ( -12.196 21.125 3.399) 24.628 7.074 ( 2.314 -4.007 -21.060) 21.562 7.074 ( 2.314 -4.007 21.060) 21.562 8.160 ( -11.199 19.397 -15.229) 27.084 8.160 ( -11.199 19.397 15.229) 27.084 9.157 ( -8.423 14.589 -11.083) 20.165 9.157 ( -8.423 14.589 11.083) 20.165 11.651 ( 4.697 -8.135 -7.108) 11.780 11.651 ( 4.697 -8.135 7.108) 11.780 11.741 ( -0.971 1.682 -2.116) 2.872 11.741 ( -0.971 1.682 2.116) 2.872 12.893 ( 3.467 -6.005 -6.771) 9.692 12.893 ( 3.467 -6.005 6.771) 9.692 13.023 ( -1.129 1.956 -24.161) 24.266 13.023 ( -1.129 1.956 24.161) 24.266 13.747 ( -6.202 10.743 -17.869) 21.752 13.747 ( -6.202 10.743 17.869) 21.752 15.901 ( 4.306 -7.458 -16.909) 18.976 15.901 ( 4.306 -7.458 16.909) 18.976 16.525 ( 4.015 -6.954 -5.412) 9.683 16.525 ( 4.015 -6.954 5.412) 9.683 17.066 ( -2.579 4.467 -1.970) 5.522 17.066 ( -2.579 4.467 1.970) 5.522 18.349 ( 1.370 -2.373 -11.232) 11.562 18.349 ( 1.370 -2.373 11.232) 11.562 19.461 ( 2.161 -3.744 -3.203) 5.380 19.461 ( 2.161 -3.744 3.203) 5.380 ======================= Grid point 804 (100/111) ======================= q-point: ( 0.17 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 261 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.053 ( 0.425 0.737 -11.048) 11.081 3.053 ( 0.425 0.737 11.048) 11.081 3.810 ( 13.380 23.174 -7.948) 27.915 3.810 ( 13.380 23.174 7.948) 27.915 5.311 ( 11.787 20.416 -20.166) 31.023 5.311 ( 11.787 20.416 20.166) 31.023 7.329 ( 16.367 28.349 -7.689) 33.626 7.329 ( 16.367 28.349 7.689) 33.626 8.437 ( 10.792 18.692 -17.028) 27.492 8.437 ( 10.792 18.692 17.028) 27.492 10.060 ( 23.252 40.273 -16.215) 49.249 10.060 ( 23.252 40.273 16.215) 49.249 11.614 ( 1.350 2.338 -9.309) 9.693 11.614 ( 1.350 2.338 9.309) 9.693 11.971 ( 2.354 4.077 -5.792) 7.463 11.971 ( 2.354 4.077 5.792) 7.463 12.678 ( 4.088 7.081 -0.438) 8.188 12.678 ( 4.088 7.081 0.438) 8.188 14.071 ( 9.834 17.032 -9.126) 21.682 14.071 ( 9.834 17.032 9.126) 21.682 14.668 ( -3.095 -5.360 -6.159) 8.732 14.668 ( -3.095 -5.360 6.159) 8.732 16.469 ( -3.195 -5.534 -4.963) 8.091 16.469 ( -3.195 -5.534 4.963) 8.091 16.881 ( 0.586 1.016 -1.300) 1.751 16.881 ( 0.586 1.016 1.300) 1.751 19.245 ( -11.331 -19.626 -28.987) 36.794 19.245 ( -11.331 -19.626 28.987) 36.794 20.976 ( -7.665 -13.275 -0.683) 15.344 20.976 ( -7.665 -13.275 0.683) 15.344 ======================= Grid point 806 (101/111) ======================= q-point: ( 0.22 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.998 ( -2.902 -6.090 -11.235) 13.105 2.998 ( -2.902 -6.090 11.235) 13.105 4.236 ( 7.636 26.008 -5.469) 27.653 4.236 ( 7.636 26.008 5.469) 27.653 5.758 ( 18.124 17.425 -23.281) 34.265 5.758 ( 18.124 17.425 23.281) 34.265 7.847 ( 9.756 30.341 -7.319) 32.700 7.847 ( 9.756 30.341 7.319) 32.700 8.807 ( 10.603 18.195 -15.459) 26.124 8.807 ( 10.603 18.195 15.459) 26.124 10.785 ( 22.828 23.566 -17.015) 36.959 10.785 ( 22.828 23.566 17.015) 36.959 11.682 ( 4.768 2.862 -8.605) 10.245 11.682 ( 4.768 2.862 8.605) 10.245 12.007 ( -1.444 3.715 -6.218) 7.386 12.007 ( -1.444 3.715 6.218) 7.386 12.838 ( 5.428 6.421 -1.937) 8.628 12.838 ( 5.428 6.421 1.937) 8.628 14.332 ( -4.069 16.196 -2.323) 16.860 14.332 ( -4.069 16.196 2.323) 16.860 14.686 ( 15.359 -2.759 -6.180) 16.784 14.686 ( 15.359 -2.759 6.180) 16.784 16.363 ( -2.492 -5.847 -4.675) 7.890 16.363 ( -2.492 -5.847 4.675) 7.890 16.911 ( 0.277 3.785 -1.542) 4.097 16.911 ( 0.277 3.785 1.542) 4.097 18.888 ( -10.329 -14.959 -24.000) 30.108 18.888 ( -10.329 -14.959 24.000) 30.108 20.651 ( -11.925 -18.233 -0.532) 21.793 20.651 ( -11.925 -18.233 0.532) 21.793 ======================= Grid point 808 (102/111) ======================= q-point: ( 0.28 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.864 ( -3.563 -8.594 -11.973) 15.163 2.864 ( -3.563 -8.594 11.973) 15.163 4.572 ( 0.668 27.428 -2.992) 27.599 4.572 ( 0.668 27.428 2.992) 27.599 6.244 ( 20.737 12.272 -22.985) 33.301 6.244 ( 20.737 12.272 22.985) 33.301 8.241 ( 1.552 29.382 -8.045) 30.503 8.241 ( 1.552 29.382 8.045) 30.503 9.136 ( 6.418 18.314 -12.136) 22.888 9.136 ( 6.418 18.314 12.136) 22.888 11.223 ( 11.194 5.749 -8.205) 15.023 11.223 ( 11.194 5.749 8.205) 15.023 11.813 ( 4.718 -1.173 -3.727) 6.126 11.813 ( 4.718 -1.173 3.727) 6.126 12.112 ( 11.012 10.637 -10.994) 18.848 12.112 ( 11.012 10.637 10.994) 18.848 12.955 ( 1.690 4.570 -2.275) 5.377 12.955 ( 1.690 4.570 2.275) 5.377 14.281 ( -12.371 8.855 -6.811) 16.669 14.281 ( -12.371 8.855 6.811) 16.669 15.085 ( 25.835 2.981 -9.830) 27.802 15.085 ( 25.835 2.981 9.830) 27.802 16.278 ( -0.324 -5.680 -5.601) 7.983 16.278 ( -0.324 -5.680 5.601) 7.983 16.968 ( 0.325 6.763 -2.043) 7.072 16.968 ( 0.325 6.763 2.043) 7.072 18.605 ( -7.968 -10.571 -18.472) 22.725 18.605 ( -7.968 -10.571 18.472) 22.725 20.224 ( -15.099 -20.600 -0.977) 25.559 20.224 ( -15.099 -20.600 0.977) 25.559 ======================= Grid point 810 (103/111) ======================= q-point: ( 0.33 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.730 ( -1.789 -8.394 -13.214) 15.757 2.730 ( -1.789 -8.394 13.214) 15.757 4.797 ( -5.823 27.151 -1.078) 27.790 4.797 ( -5.823 27.151 1.078) 27.790 6.673 ( 18.144 5.700 -21.121) 28.421 6.673 ( 18.144 5.700 21.121) 28.421 8.474 ( -5.920 25.670 -8.002) 27.533 8.474 ( -5.920 25.670 8.002) 27.533 9.374 ( -1.060 20.126 -8.379) 21.826 9.374 ( -1.060 20.126 8.379) 21.826 11.371 ( 7.481 -3.644 -4.998) 9.708 11.371 ( 7.481 -3.644 4.998) 9.708 11.807 ( -0.726 -2.694 -3.046) 4.131 11.807 ( -0.726 -2.694 3.046) 4.131 12.507 ( 18.269 8.335 -20.221) 28.498 12.507 ( 18.269 8.335 20.221) 28.498 13.000 ( -0.509 4.243 -2.724) 5.067 13.000 ( -0.509 4.243 2.724) 5.067 14.133 ( -13.566 7.046 -11.199) 18.950 14.133 ( -13.566 7.046 11.199) 18.950 15.509 ( 20.721 -2.293 -15.971) 26.262 15.509 ( 20.721 -2.293 15.971) 26.262 16.265 ( 5.321 -4.263 -7.123) 9.860 16.265 ( 5.321 -4.263 7.123) 9.860 17.054 ( 0.760 8.718 -2.275) 9.042 17.054 ( 0.760 8.718 2.275) 9.042 18.411 ( -4.683 -6.887 -13.098) 15.522 18.411 ( -4.683 -6.887 13.098) 15.522 19.764 ( -14.692 -18.623 -1.702) 23.781 19.764 ( -14.692 -18.623 1.702) 23.781 ======================= Grid point 812 (104/111) ======================= q-point: ( 0.39 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.650 ( 1.464 -6.791 -14.171) 15.783 2.650 ( 1.464 -6.791 14.171) 15.783 4.908 ( -11.459 25.490 -0.116) 27.948 4.908 ( -11.459 25.490 0.116) 27.948 6.937 ( 9.675 -2.222 -19.471) 21.856 6.937 ( 9.675 -2.222 19.471) 21.856 8.561 ( -10.840 22.326 -6.033) 25.541 8.561 ( -10.840 22.326 6.033) 25.541 9.494 ( -8.712 21.154 -7.218) 23.989 9.494 ( -8.712 21.154 7.218) 23.989 11.438 ( 7.766 -9.496 -8.719) 15.050 11.438 ( 7.766 -9.496 8.719) 15.050 11.771 ( -0.855 -0.889 -3.351) 3.570 11.771 ( -0.855 -0.889 3.351) 3.570 12.769 ( 7.165 -1.504 -8.372) 11.122 12.769 ( 7.165 -1.504 8.372) 11.122 13.063 ( 1.056 6.531 -8.454) 10.735 13.063 ( 1.056 6.531 8.454) 10.735 13.988 ( -10.731 8.518 -13.179) 19.010 13.988 ( -10.731 8.518 13.179) 19.010 15.703 ( 9.523 -8.903 -17.214) 21.593 15.703 ( 9.523 -8.903 17.214) 21.593 16.352 ( 7.876 -5.542 -6.801) 11.790 16.352 ( 7.876 -5.542 6.801) 11.790 17.147 ( -0.303 7.203 -1.261) 7.319 17.147 ( -0.303 7.203 1.261) 7.319 18.311 ( -0.660 -4.013 -9.700) 10.518 18.311 ( -0.660 -4.013 9.700) 10.518 19.426 ( -5.675 -10.474 -2.443) 12.160 19.426 ( -5.675 -10.474 2.443) 12.160 ======================= Grid point 842 (105/111) ======================= q-point: ( 0.22 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 262 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.851 ( -4.768 -8.259 -12.154) 15.449 2.851 ( -4.768 -8.259 12.154) 15.449 4.717 ( 12.800 22.170 -2.521) 25.723 4.717 ( 12.800 22.170 2.521) 25.723 6.113 ( 10.534 18.246 -22.996) 31.189 6.113 ( 10.534 18.246 22.996) 31.189 8.388 ( 13.613 23.578 -7.459) 28.229 8.388 ( 13.613 23.578 7.459) 28.229 9.171 ( 10.710 18.550 -9.400) 23.391 9.171 ( 10.710 18.550 9.400) 23.391 11.153 ( 7.189 12.451 -8.272) 16.587 11.153 ( 7.189 12.451 8.272) 16.587 11.744 ( 1.911 3.310 -7.562) 8.473 11.744 ( 1.911 3.310 7.562) 8.473 12.080 ( 3.560 6.165 -0.826) 7.167 12.080 ( 3.560 6.165 0.826) 7.167 12.970 ( 3.408 5.903 -1.480) 6.975 12.970 ( 3.408 5.903 1.480) 6.975 14.527 ( -0.966 -1.673 -4.716) 5.096 14.527 ( -0.966 -1.673 4.716) 5.096 14.778 ( 9.662 16.736 -0.592) 19.334 14.778 ( 9.662 16.736 0.592) 19.334 16.253 ( -2.916 -5.051 -3.493) 6.798 16.253 ( -2.916 -5.051 3.493) 6.798 16.999 ( 2.961 5.128 -1.404) 6.086 16.999 ( 2.961 5.128 1.404) 6.086 18.621 ( -6.899 -11.949 -18.588) 23.149 18.621 ( -6.899 -11.949 18.588) 23.149 20.251 ( -12.699 -21.995 -0.190) 25.398 20.251 ( -12.699 -21.995 0.190) 25.398 ======================= Grid point 844 (106/111) ======================= q-point: ( 0.28 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.693 ( -3.667 -8.316 -13.928) 16.631 2.693 ( -3.667 -8.316 13.928) 16.631 5.090 ( 3.601 24.474 -0.376) 24.740 5.090 ( 3.601 24.474 0.376) 24.740 6.459 ( 13.490 9.352 -20.678) 26.401 6.459 ( 13.490 9.352 20.678) 26.401 8.754 ( 2.861 22.001 -9.014) 23.947 8.754 ( 2.861 22.001 9.014) 23.947 9.523 ( 7.441 20.219 -2.754) 21.720 9.523 ( 7.441 20.219 2.754) 21.720 11.272 ( 1.691 -0.701 -3.625) 4.061 11.272 ( 1.691 -0.701 3.625) 4.061 11.773 ( 0.814 -2.178 -1.758) 2.915 11.773 ( 0.814 -2.178 1.758) 2.915 12.318 ( 12.941 10.658 -15.565) 22.876 12.318 ( 12.941 10.658 15.565) 22.876 13.054 ( 0.568 4.826 -1.678) 5.141 13.054 ( 0.568 4.826 1.678) 5.141 14.421 ( -11.008 4.439 -6.387) 13.478 14.421 ( -11.008 4.439 6.387) 13.478 15.150 ( 18.510 3.889 -9.359) 21.103 15.150 ( 18.510 3.889 9.359) 21.103 16.179 ( 0.133 -3.941 -4.152) 5.726 16.179 ( 0.133 -3.941 4.152) 5.726 17.108 ( 2.438 7.191 -1.233) 7.693 17.108 ( 2.438 7.191 1.233) 7.693 18.421 ( -5.024 -8.089 -12.992) 16.108 18.421 ( -5.024 -8.089 12.992) 16.108 19.809 ( -13.335 -20.795 -0.595) 24.710 19.809 ( -13.335 -20.795 0.595) 24.710 ======================= Grid point 846 (107/111) ======================= q-point: ( 0.33 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.577 ( -0.907 -6.854 -15.658) 17.117 2.577 ( -0.907 -6.854 15.658) 17.117 5.317 ( -5.596 24.940 -2.402) 25.672 5.317 ( -5.596 24.940 2.402) 25.672 6.729 ( 11.878 -0.184 -17.639) 21.266 6.729 ( 11.878 -0.184 17.639) 21.266 8.931 ( -6.075 20.823 -7.258) 22.873 8.931 ( -6.075 20.823 7.258) 22.873 9.793 ( -0.158 20.249 -0.997) 20.274 9.793 ( -0.158 20.249 0.997) 20.274 11.260 ( 2.350 -6.475 -7.699) 10.331 11.260 ( 2.350 -6.475 7.699) 10.331 11.756 ( 0.289 -2.216 -5.780) 6.197 11.756 ( 0.289 -2.216 5.780) 6.197 12.617 ( 10.879 3.614 -17.689) 21.079 12.617 ( 10.879 3.614 17.689) 21.079 13.114 ( 0.862 6.203 -1.590) 6.461 13.114 ( 0.862 6.203 1.590) 6.461 14.266 ( -12.252 6.200 -8.773) 16.295 14.266 ( -12.252 6.200 8.773) 16.295 15.418 ( 13.420 -6.451 -14.600) 20.853 15.418 ( 13.420 -6.451 14.600) 20.853 16.193 ( 4.959 -3.004 -5.656) 8.100 16.193 ( 4.959 -3.004 5.656) 8.100 17.212 ( 1.099 6.942 -0.859) 7.081 17.212 ( 1.099 6.942 0.859) 7.081 18.292 ( -2.333 -5.082 -8.409) 10.099 18.292 ( -2.333 -5.082 8.409) 10.099 19.431 ( -8.983 -14.587 -1.314) 17.182 19.431 ( -8.983 -14.587 1.314) 17.182 ======================= Grid point 848 (108/111) ======================= q-point: ( 0.39 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 261 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.534 ( 2.742 -4.749 -16.374) 17.267 2.534 ( 2.742 -4.749 16.374) 17.267 5.392 ( -13.079 22.654 -3.215) 26.355 5.392 ( -13.079 22.654 3.215) 26.355 6.834 ( 4.498 -7.791 -16.165) 18.500 6.834 ( 4.498 -7.791 16.165) 18.500 8.979 ( -11.338 19.638 -3.759) 22.985 8.979 ( -11.338 19.638 3.759) 22.985 9.894 ( -9.648 16.711 -1.511) 19.355 9.894 ( -9.648 16.711 1.511) 19.355 11.246 ( 4.559 -7.896 -8.631) 12.555 11.246 ( 4.559 -7.896 8.631) 12.555 11.747 ( 0.888 -1.537 -6.356) 6.599 11.747 ( 0.888 -1.537 6.356) 6.599 12.722 ( 1.631 -2.825 -13.099) 13.499 12.722 ( 1.631 -2.825 13.099) 13.499 13.172 ( -2.186 3.786 -3.279) 5.464 13.172 ( -2.186 3.786 3.279) 5.464 14.179 ( -6.062 10.499 -9.873) 15.635 14.179 ( -6.062 10.499 9.873) 15.635 15.494 ( 6.785 -11.752 -15.777) 20.810 15.494 ( 6.785 -11.752 15.777) 20.810 16.234 ( 3.376 -5.847 -5.997) 9.030 16.234 ( 3.376 -5.847 5.997) 9.030 17.260 ( -2.513 4.353 -0.534) 5.055 17.260 ( -2.513 4.353 0.534) 5.055 18.246 ( 1.446 -2.504 -6.627) 7.231 18.246 ( 1.446 -2.504 6.627) 7.231 19.272 ( 3.035 -5.256 -1.741) 6.314 19.272 ( 3.035 -5.256 1.741) 6.314 ======================= Grid point 882 (109/111) ======================= q-point: ( 0.28 0.28 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 261 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.550 ( -3.404 -5.895 -16.247) 17.616 2.550 ( -3.404 -5.895 16.247) 17.616 5.509 ( 10.017 17.350 -2.681) 20.213 5.509 ( 10.017 17.350 2.681) 20.213 6.606 ( 3.121 5.406 -16.668) 17.799 6.606 ( 3.121 5.406 16.668) 17.799 9.104 ( 7.927 13.731 -11.094) 19.351 9.104 ( 7.927 13.731 11.094) 19.351 9.882 ( 8.536 14.785 -3.505) 17.428 9.882 ( 8.536 14.785 3.505) 17.428 11.222 ( -1.865 -3.231 -7.712) 8.567 11.222 ( -1.865 -3.231 7.712) 8.567 11.738 ( -0.791 -1.370 -6.142) 6.342 11.738 ( -0.791 -1.370 6.142) 6.342 12.528 ( 5.718 9.903 -19.702) 22.780 12.528 ( 5.718 9.903 19.702) 22.780 13.139 ( 2.331 4.037 -0.195) 4.666 13.139 ( 2.331 4.037 0.195) 4.666 14.436 ( -1.493 -2.585 -5.566) 6.316 14.436 ( -1.493 -2.585 5.566) 6.316 15.233 ( 2.307 3.996 -10.782) 11.727 15.233 ( 2.307 3.996 10.782) 11.727 16.135 ( -0.256 -0.443 -4.450) 4.479 16.135 ( -0.256 -0.443 4.450) 4.479 17.238 ( 3.269 5.663 -0.488) 6.557 17.238 ( 3.269 5.663 0.488) 6.557 18.288 ( -3.097 -5.365 -7.890) 10.031 18.288 ( -3.097 -5.365 7.890) 10.031 19.436 ( -9.326 -16.153 -0.268) 18.654 19.436 ( -9.326 -16.153 0.268) 18.654 ======================= Grid point 884 (110/111) ======================= q-point: ( 0.33 0.28 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.470 ( -0.245 -3.807 -17.801) 18.205 2.470 ( -0.245 -3.807 17.801) 18.205 5.749 ( -2.875 17.805 -4.174) 18.512 5.749 ( -2.875 17.805 4.174) 18.512 6.674 ( 4.610 -4.726 -11.934) 13.638 6.674 ( 4.610 -4.726 11.934) 13.638 9.292 ( -2.926 15.171 -10.382) 18.615 9.292 ( -2.926 15.171 10.382) 18.615 10.073 ( 1.388 6.604 -2.602) 7.232 10.073 ( 1.388 6.604 2.602) 7.232 11.178 ( -0.654 -0.895 -5.452) 5.564 11.178 ( -0.654 -0.895 5.452) 5.564 11.719 ( 0.264 -1.566 -6.502) 6.693 11.719 ( 0.264 -1.566 6.502) 6.693 12.670 ( 3.301 1.903 -19.814) 20.177 12.670 ( 3.301 1.903 19.814) 20.177 13.212 ( 1.149 3.429 -0.424) 3.641 13.212 ( 1.149 3.429 0.424) 3.641 14.364 ( -5.520 3.431 -6.004) 8.848 14.364 ( -5.520 3.431 6.004) 8.848 15.288 ( 4.900 -5.686 -13.970) 15.859 15.288 ( 4.900 -5.686 13.970) 15.859 16.147 ( 1.936 -1.648 -4.983) 5.594 16.147 ( 1.936 -1.648 4.983) 5.594 17.318 ( 0.410 3.683 -0.240) 3.714 17.318 ( 0.410 3.683 0.240) 3.714 18.213 ( -0.690 -2.831 -4.149) 5.070 18.213 ( -0.690 -2.831 4.149) 5.070 19.208 ( -2.745 -7.689 -0.702) 8.195 19.208 ( -2.745 -7.689 0.702) 8.195 ======================= Grid point 920 (111/111) ======================= q-point: ( 0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 101 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.432 ( -0.000 -0.000 -18.647) 18.647 2.432 ( -0.000 -0.000 18.648) 18.648 5.947 ( -0.000 -0.000 0.000) 0.000 5.947 ( -0.000 -0.000 0.000) 0.000 6.605 ( -0.000 -0.000 -0.000) 0.000 6.605 ( -0.000 -0.000 -0.000) 0.000 9.464 ( 0.000 0.000 -12.336) 12.336 9.464 ( -0.000 -0.000 12.336) 12.336 10.107 ( -0.000 -0.000 -0.000) 0.000 10.107 ( -0.000 -0.000 -0.000) 0.000 11.188 ( -0.000 -0.000 0.000) 0.000 11.188 ( -0.000 -0.000 0.000) 0.000 11.701 ( -0.000 -0.000 -0.000) 0.000 11.701 ( -0.000 -0.000 0.000) 0.000 12.690 ( -0.000 -0.000 -21.284) 21.284 12.690 ( -0.000 -0.000 21.284) 21.284 13.246 ( -0.000 -0.000 0.000) 0.000 13.246 ( -0.000 -0.000 0.000) 0.000 14.398 ( -0.000 -0.000 -0.000) 0.000 14.398 ( -0.000 -0.000 0.000) 0.000 15.227 ( -0.000 -0.000 -14.372) 14.372 15.227 ( -0.000 -0.000 14.372) 14.372 16.130 ( -0.000 -0.000 -4.745) 4.745 16.130 ( -0.000 -0.000 4.745) 4.745 17.355 ( -0.000 -0.000 0.000) 0.000 17.355 ( -0.000 -0.000 0.000) 0.000 18.185 ( -0.000 -0.000 0.000) 0.000 18.185 ( -0.000 -0.000 0.000) 0.000 19.132 ( -0.000 -0.000 -0.000) 0.000 19.132 ( -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 3/38880 10.0 25963.724 25963.724 9554.616 -0.000 0.000 -0.000 3/38880 20.0 6819.922 6819.922 5949.004 -0.000 0.000 -0.000 3/38880 30.0 2342.187 2342.187 2282.852 -0.000 0.000 -0.000 3/38880 40.0 1192.640 1192.640 1226.997 -0.000 0.000 -0.000 3/38880 50.0 734.784 734.784 768.076 -0.000 0.000 -0.000 3/38880 60.0 500.144 500.144 520.474 -0.000 0.000 -0.000 3/38880 70.0 362.320 362.320 370.733 -0.000 0.000 -0.000 3/38880 80.0 274.312 274.312 273.710 -0.000 0.000 -0.000 3/38880 90.0 214.911 214.911 208.158 -0.000 0.000 -0.000 3/38880 100.0 173.191 173.191 162.635 -0.000 0.000 -0.000 3/38880 110.0 142.958 142.958 130.311 -0.000 0.000 -0.000 3/38880 120.0 120.464 120.464 106.864 -0.000 0.000 -0.000 3/38880 130.0 103.336 103.336 89.493 -0.000 0.000 -0.000 3/38880 140.0 90.020 90.020 76.352 -0.000 0.000 -0.000 3/38880 150.0 79.472 79.472 66.211 -0.000 0.000 -0.000 3/38880 160.0 70.973 70.973 58.236 -0.000 0.000 -0.000 3/38880 170.0 64.020 64.020 51.856 -0.000 0.000 -0.000 3/38880 180.0 58.252 58.252 46.671 -0.000 0.000 -0.000 3/38880 190.0 53.407 53.407 42.394 -0.000 0.000 -0.000 3/38880 200.0 49.291 49.291 38.821 -0.000 0.000 -0.000 3/38880 210.0 45.759 45.759 35.799 -0.000 0.000 -0.000 3/38880 220.0 42.698 42.698 33.216 -0.000 0.000 -0.000 3/38880 230.0 40.024 40.024 30.986 -0.000 0.000 -0.000 3/38880 240.0 37.670 37.670 29.044 -0.000 0.000 -0.000 3/38880 250.0 35.582 35.582 27.338 -0.000 0.000 -0.000 3/38880 260.0 33.720 33.720 25.829 -0.000 0.000 -0.000 3/38880 270.0 32.048 32.048 24.485 -0.000 0.000 -0.000 3/38880 280.0 30.539 30.539 23.280 -0.000 0.000 -0.000 3/38880 290.0 29.171 29.171 22.195 -0.000 0.000 -0.000 3/38880 300.0 27.925 27.925 21.211 -0.000 0.000 -0.000 3/38880 310.0 26.786 26.786 20.316 -0.000 0.000 -0.000 3/38880 320.0 25.739 25.739 19.497 -0.000 0.000 -0.000 3/38880 330.0 24.774 24.774 18.745 -0.000 0.000 -0.000 3/38880 340.0 23.882 23.882 18.053 -0.000 0.000 -0.000 3/38880 350.0 23.055 23.055 17.413 -0.000 0.000 -0.000 3/38880 360.0 22.286 22.286 16.819 -0.000 0.000 -0.000 3/38880 370.0 21.569 21.569 16.267 -0.000 0.000 -0.000 3/38880 380.0 20.898 20.898 15.752 -0.000 0.000 -0.000 3/38880 390.0 20.270 20.270 15.271 -0.000 0.000 -0.000 3/38880 400.0 19.680 19.680 14.819 -0.000 0.000 -0.000 3/38880 410.0 19.124 19.124 14.395 -0.000 0.000 -0.000 3/38880 420.0 18.601 18.601 13.996 -0.000 0.000 -0.000 3/38880 430.0 18.106 18.106 13.620 -0.000 0.000 -0.000 3/38880 440.0 17.638 17.638 13.264 -0.000 0.000 -0.000 3/38880 450.0 17.195 17.195 12.927 -0.000 0.000 -0.000 3/38880 460.0 16.775 16.775 12.608 -0.000 0.000 -0.000 3/38880 470.0 16.375 16.375 12.305 -0.000 0.000 -0.000 3/38880 480.0 15.994 15.994 12.017 -0.000 0.000 -0.000 3/38880 490.0 15.632 15.632 11.742 -0.000 0.000 -0.000 3/38880 500.0 15.286 15.286 11.481 -0.000 0.000 -0.000 3/38880 510.0 14.955 14.955 11.231 -0.000 0.000 -0.000 3/38880 520.0 14.640 14.640 10.993 -0.000 0.000 -0.000 3/38880 530.0 14.337 14.337 10.764 -0.000 0.000 -0.000 3/38880 540.0 14.047 14.047 10.546 -0.000 0.000 -0.000 3/38880 550.0 13.769 13.769 10.336 -0.000 0.000 -0.000 3/38880 560.0 13.503 13.503 10.135 -0.000 0.000 -0.000 3/38880 570.0 13.246 13.246 9.942 -0.000 0.000 -0.000 3/38880 580.0 13.000 13.000 9.756 -0.000 0.000 -0.000 3/38880 590.0 12.763 12.763 9.577 -0.000 0.000 -0.000 3/38880 600.0 12.534 12.534 9.405 -0.000 0.000 -0.000 3/38880 610.0 12.314 12.314 9.240 -0.000 0.000 -0.000 3/38880 620.0 12.102 12.102 9.080 -0.000 0.000 -0.000 3/38880 630.0 11.897 11.897 8.926 -0.000 0.000 -0.000 3/38880 640.0 11.699 11.699 8.777 -0.000 0.000 -0.000 3/38880 650.0 11.507 11.507 8.633 -0.000 0.000 -0.000 3/38880 660.0 11.322 11.322 8.494 -0.000 0.000 -0.000 3/38880 670.0 11.143 11.143 8.359 -0.000 0.000 -0.000 3/38880 680.0 10.970 10.970 8.229 -0.000 0.000 -0.000 3/38880 690.0 10.802 10.802 8.103 -0.000 0.000 -0.000 3/38880 700.0 10.639 10.639 7.981 -0.000 0.000 -0.000 3/38880 710.0 10.482 10.482 7.862 -0.000 0.000 -0.000 3/38880 720.0 10.329 10.329 7.747 -0.000 0.000 -0.000 3/38880 730.0 10.180 10.180 7.636 -0.000 0.000 -0.000 3/38880 740.0 10.036 10.036 7.527 -0.000 0.000 -0.000 3/38880 750.0 9.896 9.896 7.422 -0.000 0.000 -0.000 3/38880 760.0 9.759 9.759 7.320 -0.000 0.000 -0.000 3/38880 770.0 9.627 9.627 7.220 -0.000 0.000 -0.000 3/38880 780.0 9.498 9.498 7.124 -0.000 0.000 -0.000 3/38880 790.0 9.373 9.373 7.030 -0.000 0.000 -0.000 3/38880 800.0 9.251 9.251 6.938 -0.000 0.000 -0.000 3/38880 810.0 9.132 9.132 6.849 -0.000 0.000 -0.000 3/38880 820.0 9.016 9.016 6.762 -0.000 0.000 -0.000 3/38880 830.0 8.903 8.903 6.677 -0.000 0.000 -0.000 3/38880 840.0 8.793 8.793 6.595 -0.000 0.000 -0.000 3/38880 850.0 8.686 8.686 6.514 -0.000 0.000 -0.000 3/38880 860.0 8.582 8.582 6.436 -0.000 0.000 -0.000 3/38880 870.0 8.479 8.479 6.359 -0.000 0.000 -0.000 3/38880 880.0 8.380 8.380 6.284 -0.000 0.000 -0.000 3/38880 890.0 8.283 8.283 6.211 -0.000 0.000 -0.000 3/38880 900.0 8.187 8.187 6.140 -0.000 0.000 -0.000 3/38880 910.0 8.095 8.095 6.070 -0.000 0.000 -0.000 3/38880 920.0 8.004 8.004 6.002 -0.000 0.000 -0.000 3/38880 930.0 7.915 7.915 5.936 -0.000 0.000 -0.000 3/38880 940.0 7.828 7.828 5.871 -0.000 0.000 -0.000 3/38880 950.0 7.744 7.744 5.807 -0.000 0.000 -0.000 3/38880 960.0 7.661 7.661 5.745 -0.000 0.000 -0.000 3/38880 970.0 7.579 7.579 5.684 -0.000 0.000 -0.000 3/38880 980.0 7.500 7.500 5.624 -0.000 0.000 -0.000 3/38880 990.0 7.422 7.422 5.566 -0.000 0.000 -0.000 3/38880 1000.0 7.346 7.346 5.509 -0.000 0.000 -0.000 3/38880 Thermal conductivity related properties were written into "kappa-m18184.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 23:20:50]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|