----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:53:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) Number of symmetry operations in supercell: 216 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.595674060134783 0.000000000000000 0.000000000000000 b -1.797837030067392 3.113945079805458 0.000000000000000 c 0.000000000000000 0.000000000000000 12.718516680000000 Atomic positions (fractional): *1 N 0.66666666666667 0.33333333333333 0.56826718718680 14.007 2 N 0.33333333333333 0.66666666666667 0.06826718718680 14.007 3 N 0.33333333333333 0.66666666666667 0.43173281281320 14.007 4 N 0.66666666666667 0.33333333333333 0.93173281281320 14.007 *5 S 0.00000000000000 0.00000000000000 0.25000000000000 32.065 6 S 0.00000000000000 0.00000000000000 0.75000000000000 32.065 *7 Zr 0.33333333333333 0.66666666666667 0.60275775618107 91.224 8 Zr 0.66666666666667 0.33333333333333 0.10275775618107 91.224 9 Zr 0.66666666666667 0.33333333333333 0.39724224381893 91.224 10 Zr 0.33333333333333 0.66666666666667 0.89724224381893 91.224 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.595674060134783 0.000000000000000 0.000000000000000 b -1.797837030067392 3.113945079805458 0.000000000000000 c 0.000000000000000 0.000000000000000 12.718516680000000 Atomic positions (fractional): *1 N 0.66666666666667 0.33333333333333 0.56826718718680 14.007 > 1 2 N 0.33333333333333 0.66666666666667 0.06826718718680 14.007 > 2 3 N 0.33333333333333 0.66666666666667 0.43173281281320 14.007 > 3 4 N 0.66666666666667 0.33333333333333 0.93173281281320 14.007 > 4 *5 S 0.00000000000000 0.00000000000000 0.25000000000000 32.065 > 5 6 S 0.00000000000000 0.00000000000000 0.75000000000000 32.065 > 6 *7 Zr 0.33333333333333 0.66666666666667 0.60275775618107 91.224 > 7 8 Zr 0.66666666666667 0.33333333333333 0.10275775618107 91.224 > 8 9 Zr 0.66666666666667 0.33333333333333 0.39724224381893 91.224 > 9 10 Zr 0.33333333333333 0.66666666666667 0.89724224381893 91.224 > 10 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.787022180404350 0.000000000000000 0.000000000000000 b -5.393511090202177 9.341835239416374 0.000000000000000 c 0.000000000000000 0.000000000000000 12.718516680000000 Atomic positions (fractional): *1 N 0.22222222222222 0.11111111111111 0.56826718718680 14.007 > 1 2 N 0.55555555555556 0.11111111111111 0.56826718718680 14.007 > 1 3 N 0.88888888888889 0.11111111111111 0.56826718718680 14.007 > 1 4 N 0.22222222222222 0.44444444444444 0.56826718718680 14.007 > 1 5 N 0.55555555555556 0.44444444444444 0.56826718718680 14.007 > 1 6 N 0.88888888888889 0.44444444444444 0.56826718718680 14.007 > 1 7 N 0.22222222222222 0.77777777777778 0.56826718718680 14.007 > 1 8 N 0.55555555555556 0.77777777777778 0.56826718718680 14.007 > 1 9 N 0.88888888888889 0.77777777777778 0.56826718718680 14.007 > 1 10 N 0.11111111111111 0.22222222222222 0.06826718718680 14.007 > 2 11 N 0.44444444444444 0.22222222222222 0.06826718718680 14.007 > 2 12 N 0.77777777777778 0.22222222222222 0.06826718718680 14.007 > 2 13 N 0.11111111111111 0.55555555555556 0.06826718718680 14.007 > 2 14 N 0.44444444444444 0.55555555555556 0.06826718718680 14.007 > 2 15 N 0.77777777777778 0.55555555555556 0.06826718718680 14.007 > 2 16 N 0.11111111111111 0.88888888888889 0.06826718718680 14.007 > 2 17 N 0.44444444444444 0.88888888888889 0.06826718718680 14.007 > 2 18 N 0.77777777777778 0.88888888888889 0.06826718718680 14.007 > 2 19 N 0.11111111111111 0.22222222222222 0.43173281281320 14.007 > 3 20 N 0.44444444444444 0.22222222222222 0.43173281281320 14.007 > 3 21 N 0.77777777777778 0.22222222222222 0.43173281281320 14.007 > 3 22 N 0.11111111111111 0.55555555555556 0.43173281281320 14.007 > 3 23 N 0.44444444444444 0.55555555555556 0.43173281281320 14.007 > 3 24 N 0.77777777777778 0.55555555555556 0.43173281281320 14.007 > 3 25 N 0.11111111111111 0.88888888888889 0.43173281281320 14.007 > 3 26 N 0.44444444444444 0.88888888888889 0.43173281281320 14.007 > 3 27 N 0.77777777777778 0.88888888888889 0.43173281281320 14.007 > 3 28 N 0.22222222222222 0.11111111111111 0.93173281281320 14.007 > 4 29 N 0.55555555555556 0.11111111111111 0.93173281281320 14.007 > 4 30 N 0.88888888888889 0.11111111111111 0.93173281281320 14.007 > 4 31 N 0.22222222222222 0.44444444444444 0.93173281281320 14.007 > 4 32 N 0.55555555555556 0.44444444444444 0.93173281281320 14.007 > 4 33 N 0.88888888888889 0.44444444444444 0.93173281281320 14.007 > 4 34 N 0.22222222222222 0.77777777777778 0.93173281281320 14.007 > 4 35 N 0.55555555555556 0.77777777777778 0.93173281281320 14.007 > 4 36 N 0.88888888888889 0.77777777777778 0.93173281281320 14.007 > 4 *37 S 0.00000000000000 0.00000000000000 0.25000000000000 32.065 > 5 38 S 0.33333333333333 0.00000000000000 0.25000000000000 32.065 > 5 39 S 0.66666666666667 0.00000000000000 0.25000000000000 32.065 > 5 40 S 0.00000000000000 0.33333333333333 0.25000000000000 32.065 > 5 41 S 0.33333333333333 0.33333333333333 0.25000000000000 32.065 > 5 42 S 0.66666666666667 0.33333333333333 0.25000000000000 32.065 > 5 43 S 0.00000000000000 0.66666666666667 0.25000000000000 32.065 > 5 44 S 0.33333333333333 0.66666666666667 0.25000000000000 32.065 > 5 45 S 0.66666666666667 0.66666666666667 0.25000000000000 32.065 > 5 46 S 0.00000000000000 0.00000000000000 0.75000000000000 32.065 > 6 47 S 0.33333333333333 0.00000000000000 0.75000000000000 32.065 > 6 48 S 0.66666666666667 0.00000000000000 0.75000000000000 32.065 > 6 49 S 0.00000000000000 0.33333333333333 0.75000000000000 32.065 > 6 50 S 0.33333333333333 0.33333333333333 0.75000000000000 32.065 > 6 51 S 0.66666666666667 0.33333333333333 0.75000000000000 32.065 > 6 52 S 0.00000000000000 0.66666666666667 0.75000000000000 32.065 > 6 53 S 0.33333333333333 0.66666666666667 0.75000000000000 32.065 > 6 54 S 0.66666666666667 0.66666666666667 0.75000000000000 32.065 > 6 *55 Zr 0.11111111111111 0.22222222222222 0.60275775618107 91.224 > 7 56 Zr 0.44444444444444 0.22222222222222 0.60275775618107 91.224 > 7 57 Zr 0.77777777777778 0.22222222222222 0.60275775618107 91.224 > 7 58 Zr 0.11111111111111 0.55555555555556 0.60275775618107 91.224 > 7 59 Zr 0.44444444444444 0.55555555555556 0.60275775618107 91.224 > 7 60 Zr 0.77777777777778 0.55555555555556 0.60275775618107 91.224 > 7 61 Zr 0.11111111111111 0.88888888888889 0.60275775618107 91.224 > 7 62 Zr 0.44444444444444 0.88888888888889 0.60275775618107 91.224 > 7 63 Zr 0.77777777777778 0.88888888888889 0.60275775618107 91.224 > 7 64 Zr 0.22222222222222 0.11111111111111 0.10275775618107 91.224 > 8 65 Zr 0.55555555555556 0.11111111111111 0.10275775618107 91.224 > 8 66 Zr 0.88888888888889 0.11111111111111 0.10275775618107 91.224 > 8 67 Zr 0.22222222222222 0.44444444444444 0.10275775618107 91.224 > 8 68 Zr 0.55555555555556 0.44444444444444 0.10275775618107 91.224 > 8 69 Zr 0.88888888888889 0.44444444444444 0.10275775618107 91.224 > 8 70 Zr 0.22222222222222 0.77777777777778 0.10275775618107 91.224 > 8 71 Zr 0.55555555555556 0.77777777777778 0.10275775618107 91.224 > 8 72 Zr 0.88888888888889 0.77777777777778 0.10275775618107 91.224 > 8 73 Zr 0.22222222222222 0.11111111111111 0.39724224381893 91.224 > 9 74 Zr 0.55555555555556 0.11111111111111 0.39724224381893 91.224 > 9 75 Zr 0.88888888888889 0.11111111111111 0.39724224381893 91.224 > 9 76 Zr 0.22222222222222 0.44444444444444 0.39724224381893 91.224 > 9 77 Zr 0.55555555555556 0.44444444444444 0.39724224381893 91.224 > 9 78 Zr 0.88888888888889 0.44444444444444 0.39724224381893 91.224 > 9 79 Zr 0.22222222222222 0.77777777777778 0.39724224381893 91.224 > 9 80 Zr 0.55555555555556 0.77777777777778 0.39724224381893 91.224 > 9 81 Zr 0.88888888888889 0.77777777777778 0.39724224381893 91.224 > 9 82 Zr 0.11111111111111 0.22222222222222 0.89724224381893 91.224 > 10 83 Zr 0.44444444444444 0.22222222222222 0.89724224381893 91.224 > 10 84 Zr 0.77777777777778 0.22222222222222 0.89724224381893 91.224 > 10 85 Zr 0.11111111111111 0.55555555555556 0.89724224381893 91.224 > 10 86 Zr 0.44444444444444 0.55555555555556 0.89724224381893 91.224 > 10 87 Zr 0.77777777777778 0.55555555555556 0.89724224381893 91.224 > 10 88 Zr 0.11111111111111 0.88888888888889 0.89724224381893 91.224 > 10 89 Zr 0.44444444444444 0.88888888888889 0.89724224381893 91.224 > 10 90 Zr 0.77777777777778 0.88888888888889 0.89724224381893 91.224 > 10 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.8427706 0.0000000 0.0000000 -0.0000000 9.8427706 0.0000000 0.0000000 0.0000000 9.6573064 -------------------------- Born effective charges -------------------------- 1 N -4.1576723 -0.0000000 0.0000000 -0.0000000 -4.1576723 0.0000000 0.0000000 0.0000000 -3.2242851 2 N -4.1576723 -0.0000000 0.0000000 -0.0000000 -4.1576723 0.0000000 0.0000000 0.0000000 -3.2242851 3 N -4.1576723 -0.0000000 0.0000000 -0.0000000 -4.1576723 0.0000000 0.0000000 0.0000000 -3.2242851 4 N -4.1576723 -0.0000000 0.0000000 -0.0000000 -4.1576723 0.0000000 0.0000000 0.0000000 -3.2242851 5 S -2.1187878 -0.0000000 0.0000000 -0.0000000 -2.1187878 0.0000000 0.0000000 0.0000000 -3.1119852 6 S -2.1187878 -0.0000000 0.0000000 -0.0000000 -2.1187878 0.0000000 0.0000000 0.0000000 -3.1119852 7 Zr 5.2170662 0.0000000 0.0000000 0.0000000 5.2170662 0.0000000 0.0000000 0.0000000 4.7802777 8 Zr 5.2170662 0.0000000 0.0000000 0.0000000 5.2170662 0.0000000 0.0000000 0.0000000 4.7802777 9 Zr 5.2170662 0.0000000 0.0000000 0.0000000 5.2170662 0.0000000 0.0000000 0.0000000 4.7802777 10 Zr 5.2170662 0.0000000 0.0000000 0.0000000 5.2170662 0.0000000 0.0000000 0.0000000 4.7802777 ---------------------------------------------------------------------------- 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: 226 Number of blocks in projector: 278 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: 105 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 64 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 57 Use standard eigh solver. Tree of FC basis block matrices: - (226, 220), data: False |-- (57, 54), data: True |-- (64, 64), data: True |-- (105, 102), data: True ----- Solver_atoms: 1 -- 90 / 90 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 80 / 80 - Time: 0.095 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.099 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) 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: 226 Number of blocks in projector: 278 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: 105 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 64 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 57 Use standard eigh solver. Tree of FC basis block matrices: - (226, 220), data: False |-- (57, 54), data: True |-- (64, 64), data: True |-- (105, 102), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 23:53:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:53:53]------------------------- 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 3.595674060134783 0.000000000000000 0.000000000000000 b -1.797837030067392 3.113945079805458 0.000000000000000 c 0.000000000000000 0.000000000000000 12.718516680000000 Atomic positions (fractional): 1 N 0.66666666666667 0.33333333333333 0.56826718718680 14.007 2 N 0.33333333333333 0.66666666666667 0.06826718718680 14.007 3 N 0.33333333333333 0.66666666666667 0.43173281281320 14.007 4 N 0.66666666666667 0.33333333333333 0.93173281281320 14.007 5 S 0.00000000000000 0.00000000000000 0.25000000000000 32.065 6 S 0.00000000000000 0.00000000000000 0.75000000000000 32.065 7 Zr 0.33333333333333 0.66666666666667 0.60275775618107 91.224 8 Zr 0.66666666666667 0.33333333333333 0.10275775618107 91.224 9 Zr 0.66666666666667 0.33333333333333 0.39724224381893 91.224 10 Zr 0.33333333333333 0.66666666666667 0.89724224381893 91.224 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.787022180404350 0.000000000000000 0.000000000000000 b -5.393511090202177 9.341835239416374 0.000000000000000 c 0.000000000000000 0.000000000000000 12.718516680000000 Atomic positions (fractional): 1 N 0.22222222222222 0.11111111111111 0.56826718718680 14.007 > 1 2 N 0.55555555555556 0.11111111111111 0.56826718718680 14.007 > 1 3 N 0.88888888888889 0.11111111111111 0.56826718718680 14.007 > 1 4 N 0.22222222222222 0.44444444444444 0.56826718718680 14.007 > 1 5 N 0.55555555555556 0.44444444444444 0.56826718718680 14.007 > 1 6 N 0.88888888888889 0.44444444444444 0.56826718718680 14.007 > 1 7 N 0.22222222222222 0.77777777777778 0.56826718718680 14.007 > 1 8 N 0.55555555555556 0.77777777777778 0.56826718718680 14.007 > 1 9 N 0.88888888888889 0.77777777777778 0.56826718718680 14.007 > 1 10 N 0.11111111111111 0.22222222222222 0.06826718718680 14.007 > 10 11 N 0.44444444444444 0.22222222222222 0.06826718718680 14.007 > 10 12 N 0.77777777777778 0.22222222222222 0.06826718718680 14.007 > 10 13 N 0.11111111111111 0.55555555555556 0.06826718718680 14.007 > 10 14 N 0.44444444444444 0.55555555555556 0.06826718718680 14.007 > 10 15 N 0.77777777777778 0.55555555555556 0.06826718718680 14.007 > 10 16 N 0.11111111111111 0.88888888888889 0.06826718718680 14.007 > 10 17 N 0.44444444444444 0.88888888888889 0.06826718718680 14.007 > 10 18 N 0.77777777777778 0.88888888888889 0.06826718718680 14.007 > 10 19 N 0.11111111111111 0.22222222222222 0.43173281281320 14.007 > 19 20 N 0.44444444444444 0.22222222222222 0.43173281281320 14.007 > 19 21 N 0.77777777777778 0.22222222222222 0.43173281281320 14.007 > 19 22 N 0.11111111111111 0.55555555555556 0.43173281281320 14.007 > 19 23 N 0.44444444444444 0.55555555555556 0.43173281281320 14.007 > 19 24 N 0.77777777777778 0.55555555555556 0.43173281281320 14.007 > 19 25 N 0.11111111111111 0.88888888888889 0.43173281281320 14.007 > 19 26 N 0.44444444444444 0.88888888888889 0.43173281281320 14.007 > 19 27 N 0.77777777777778 0.88888888888889 0.43173281281320 14.007 > 19 28 N 0.22222222222222 0.11111111111111 0.93173281281320 14.007 > 28 29 N 0.55555555555556 0.11111111111111 0.93173281281320 14.007 > 28 30 N 0.88888888888889 0.11111111111111 0.93173281281320 14.007 > 28 31 N 0.22222222222222 0.44444444444444 0.93173281281320 14.007 > 28 32 N 0.55555555555556 0.44444444444444 0.93173281281320 14.007 > 28 33 N 0.88888888888889 0.44444444444444 0.93173281281320 14.007 > 28 34 N 0.22222222222222 0.77777777777778 0.93173281281320 14.007 > 28 35 N 0.55555555555556 0.77777777777778 0.93173281281320 14.007 > 28 36 N 0.88888888888889 0.77777777777778 0.93173281281320 14.007 > 28 37 S 0.00000000000000 0.00000000000000 0.25000000000000 32.065 > 37 38 S 0.33333333333333 0.00000000000000 0.25000000000000 32.065 > 37 39 S 0.66666666666667 0.00000000000000 0.25000000000000 32.065 > 37 40 S 0.00000000000000 0.33333333333333 0.25000000000000 32.065 > 37 41 S 0.33333333333333 0.33333333333333 0.25000000000000 32.065 > 37 42 S 0.66666666666667 0.33333333333333 0.25000000000000 32.065 > 37 43 S 0.00000000000000 0.66666666666667 0.25000000000000 32.065 > 37 44 S 0.33333333333333 0.66666666666667 0.25000000000000 32.065 > 37 45 S 0.66666666666667 0.66666666666667 0.25000000000000 32.065 > 37 46 S 0.00000000000000 0.00000000000000 0.75000000000000 32.065 > 46 47 S 0.33333333333333 0.00000000000000 0.75000000000000 32.065 > 46 48 S 0.66666666666667 0.00000000000000 0.75000000000000 32.065 > 46 49 S 0.00000000000000 0.33333333333333 0.75000000000000 32.065 > 46 50 S 0.33333333333333 0.33333333333333 0.75000000000000 32.065 > 46 51 S 0.66666666666667 0.33333333333333 0.75000000000000 32.065 > 46 52 S 0.00000000000000 0.66666666666667 0.75000000000000 32.065 > 46 53 S 0.33333333333333 0.66666666666667 0.75000000000000 32.065 > 46 54 S 0.66666666666667 0.66666666666667 0.75000000000000 32.065 > 46 55 Zr 0.11111111111111 0.22222222222222 0.60275775618107 91.224 > 55 56 Zr 0.44444444444444 0.22222222222222 0.60275775618107 91.224 > 55 57 Zr 0.77777777777778 0.22222222222222 0.60275775618107 91.224 > 55 58 Zr 0.11111111111111 0.55555555555556 0.60275775618107 91.224 > 55 59 Zr 0.44444444444444 0.55555555555556 0.60275775618107 91.224 > 55 60 Zr 0.77777777777778 0.55555555555556 0.60275775618107 91.224 > 55 61 Zr 0.11111111111111 0.88888888888889 0.60275775618107 91.224 > 55 62 Zr 0.44444444444444 0.88888888888889 0.60275775618107 91.224 > 55 63 Zr 0.77777777777778 0.88888888888889 0.60275775618107 91.224 > 55 64 Zr 0.22222222222222 0.11111111111111 0.10275775618107 91.224 > 64 65 Zr 0.55555555555556 0.11111111111111 0.10275775618107 91.224 > 64 66 Zr 0.88888888888889 0.11111111111111 0.10275775618107 91.224 > 64 67 Zr 0.22222222222222 0.44444444444444 0.10275775618107 91.224 > 64 68 Zr 0.55555555555556 0.44444444444444 0.10275775618107 91.224 > 64 69 Zr 0.88888888888889 0.44444444444444 0.10275775618107 91.224 > 64 70 Zr 0.22222222222222 0.77777777777778 0.10275775618107 91.224 > 64 71 Zr 0.55555555555556 0.77777777777778 0.10275775618107 91.224 > 64 72 Zr 0.88888888888889 0.77777777777778 0.10275775618107 91.224 > 64 73 Zr 0.22222222222222 0.11111111111111 0.39724224381893 91.224 > 73 74 Zr 0.55555555555556 0.11111111111111 0.39724224381893 91.224 > 73 75 Zr 0.88888888888889 0.11111111111111 0.39724224381893 91.224 > 73 76 Zr 0.22222222222222 0.44444444444444 0.39724224381893 91.224 > 73 77 Zr 0.55555555555556 0.44444444444444 0.39724224381893 91.224 > 73 78 Zr 0.88888888888889 0.44444444444444 0.39724224381893 91.224 > 73 79 Zr 0.22222222222222 0.77777777777778 0.39724224381893 91.224 > 73 80 Zr 0.55555555555556 0.77777777777778 0.39724224381893 91.224 > 73 81 Zr 0.88888888888889 0.77777777777778 0.39724224381893 91.224 > 73 82 Zr 0.11111111111111 0.22222222222222 0.89724224381893 91.224 > 82 83 Zr 0.44444444444444 0.22222222222222 0.89724224381893 91.224 > 82 84 Zr 0.77777777777778 0.22222222222222 0.89724224381893 91.224 > 82 85 Zr 0.11111111111111 0.55555555555556 0.89724224381893 91.224 > 82 86 Zr 0.44444444444444 0.55555555555556 0.89724224381893 91.224 > 82 87 Zr 0.77777777777778 0.55555555555556 0.89724224381893 91.224 > 82 88 Zr 0.11111111111111 0.88888888888889 0.89724224381893 91.224 > 82 89 Zr 0.44444444444444 0.88888888888889 0.89724224381893 91.224 > 82 90 Zr 0.77777777777778 0.88888888888889 0.89724224381893 91.224 > 82 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.8427706 0.0000000 0.0000000 -0.0000000 9.8427706 0.0000000 0.0000000 0.0000000 9.6573064 -------------------------- Born effective charges -------------------------- 1 N -4.1576723 -0.0000000 0.0000000 -0.0000000 -4.1576723 0.0000000 0.0000000 0.0000000 -3.2242851 2 N -4.1576723 -0.0000000 0.0000000 -0.0000000 -4.1576723 0.0000000 0.0000000 0.0000000 -3.2242851 3 N -4.1576723 -0.0000000 0.0000000 -0.0000000 -4.1576723 0.0000000 0.0000000 0.0000000 -3.2242851 4 N -4.1576723 -0.0000000 0.0000000 -0.0000000 -4.1576723 0.0000000 0.0000000 0.0000000 -3.2242851 5 S -2.1187878 -0.0000000 0.0000000 -0.0000000 -2.1187878 0.0000000 0.0000000 0.0000000 -3.1119852 6 S -2.1187878 -0.0000000 0.0000000 -0.0000000 -2.1187878 0.0000000 0.0000000 0.0000000 -3.1119852 7 Zr 5.2170662 0.0000000 0.0000000 0.0000000 5.2170662 0.0000000 0.0000000 0.0000000 4.7802777 8 Zr 5.2170662 0.0000000 0.0000000 0.0000000 5.2170662 0.0000000 0.0000000 0.0000000 4.7802777 9 Zr 5.2170662 0.0000000 0.0000000 0.0000000 5.2170662 0.0000000 0.0000000 0.0000000 4.7802777 10 Zr 5.2170662 0.0000000 0.0000000 0.0000000 5.2170662 0.0000000 0.0000000 0.0000000 4.7802777 ---------------------------------------------------------------------------- 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[ 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 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:53:57]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:53:58]------------------------- 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 3.595674060134783 0.000000000000000 0.000000000000000 b -1.797837030067392 3.113945079805458 0.000000000000000 c 0.000000000000000 0.000000000000000 12.718516680000000 Atomic positions (fractional): 1 N 0.66666666666667 0.33333333333333 0.56826718718680 14.007 2 N 0.33333333333333 0.66666666666667 0.06826718718680 14.007 3 N 0.33333333333333 0.66666666666667 0.43173281281320 14.007 4 N 0.66666666666667 0.33333333333333 0.93173281281320 14.007 5 S 0.00000000000000 0.00000000000000 0.25000000000000 32.065 6 S 0.00000000000000 0.00000000000000 0.75000000000000 32.065 7 Zr 0.33333333333333 0.66666666666667 0.60275775618107 91.224 8 Zr 0.66666666666667 0.33333333333333 0.10275775618107 91.224 9 Zr 0.66666666666667 0.33333333333333 0.39724224381893 91.224 10 Zr 0.33333333333333 0.66666666666667 0.89724224381893 91.224 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.787022180404350 0.000000000000000 0.000000000000000 b -5.393511090202177 9.341835239416374 0.000000000000000 c 0.000000000000000 0.000000000000000 12.718516680000000 Atomic positions (fractional): 1 N 0.22222222222222 0.11111111111111 0.56826718718680 14.007 > 1 2 N 0.55555555555556 0.11111111111111 0.56826718718680 14.007 > 1 3 N 0.88888888888889 0.11111111111111 0.56826718718680 14.007 > 1 4 N 0.22222222222222 0.44444444444444 0.56826718718680 14.007 > 1 5 N 0.55555555555556 0.44444444444444 0.56826718718680 14.007 > 1 6 N 0.88888888888889 0.44444444444444 0.56826718718680 14.007 > 1 7 N 0.22222222222222 0.77777777777778 0.56826718718680 14.007 > 1 8 N 0.55555555555556 0.77777777777778 0.56826718718680 14.007 > 1 9 N 0.88888888888889 0.77777777777778 0.56826718718680 14.007 > 1 10 N 0.11111111111111 0.22222222222222 0.06826718718680 14.007 > 10 11 N 0.44444444444444 0.22222222222222 0.06826718718680 14.007 > 10 12 N 0.77777777777778 0.22222222222222 0.06826718718680 14.007 > 10 13 N 0.11111111111111 0.55555555555556 0.06826718718680 14.007 > 10 14 N 0.44444444444444 0.55555555555556 0.06826718718680 14.007 > 10 15 N 0.77777777777778 0.55555555555556 0.06826718718680 14.007 > 10 16 N 0.11111111111111 0.88888888888889 0.06826718718680 14.007 > 10 17 N 0.44444444444444 0.88888888888889 0.06826718718680 14.007 > 10 18 N 0.77777777777778 0.88888888888889 0.06826718718680 14.007 > 10 19 N 0.11111111111111 0.22222222222222 0.43173281281320 14.007 > 19 20 N 0.44444444444444 0.22222222222222 0.43173281281320 14.007 > 19 21 N 0.77777777777778 0.22222222222222 0.43173281281320 14.007 > 19 22 N 0.11111111111111 0.55555555555556 0.43173281281320 14.007 > 19 23 N 0.44444444444444 0.55555555555556 0.43173281281320 14.007 > 19 24 N 0.77777777777778 0.55555555555556 0.43173281281320 14.007 > 19 25 N 0.11111111111111 0.88888888888889 0.43173281281320 14.007 > 19 26 N 0.44444444444444 0.88888888888889 0.43173281281320 14.007 > 19 27 N 0.77777777777778 0.88888888888889 0.43173281281320 14.007 > 19 28 N 0.22222222222222 0.11111111111111 0.93173281281320 14.007 > 28 29 N 0.55555555555556 0.11111111111111 0.93173281281320 14.007 > 28 30 N 0.88888888888889 0.11111111111111 0.93173281281320 14.007 > 28 31 N 0.22222222222222 0.44444444444444 0.93173281281320 14.007 > 28 32 N 0.55555555555556 0.44444444444444 0.93173281281320 14.007 > 28 33 N 0.88888888888889 0.44444444444444 0.93173281281320 14.007 > 28 34 N 0.22222222222222 0.77777777777778 0.93173281281320 14.007 > 28 35 N 0.55555555555556 0.77777777777778 0.93173281281320 14.007 > 28 36 N 0.88888888888889 0.77777777777778 0.93173281281320 14.007 > 28 37 S 0.00000000000000 0.00000000000000 0.25000000000000 32.065 > 37 38 S 0.33333333333333 0.00000000000000 0.25000000000000 32.065 > 37 39 S 0.66666666666667 0.00000000000000 0.25000000000000 32.065 > 37 40 S 0.00000000000000 0.33333333333333 0.25000000000000 32.065 > 37 41 S 0.33333333333333 0.33333333333333 0.25000000000000 32.065 > 37 42 S 0.66666666666667 0.33333333333333 0.25000000000000 32.065 > 37 43 S 0.00000000000000 0.66666666666667 0.25000000000000 32.065 > 37 44 S 0.33333333333333 0.66666666666667 0.25000000000000 32.065 > 37 45 S 0.66666666666667 0.66666666666667 0.25000000000000 32.065 > 37 46 S 0.00000000000000 0.00000000000000 0.75000000000000 32.065 > 46 47 S 0.33333333333333 0.00000000000000 0.75000000000000 32.065 > 46 48 S 0.66666666666667 0.00000000000000 0.75000000000000 32.065 > 46 49 S 0.00000000000000 0.33333333333333 0.75000000000000 32.065 > 46 50 S 0.33333333333333 0.33333333333333 0.75000000000000 32.065 > 46 51 S 0.66666666666667 0.33333333333333 0.75000000000000 32.065 > 46 52 S 0.00000000000000 0.66666666666667 0.75000000000000 32.065 > 46 53 S 0.33333333333333 0.66666666666667 0.75000000000000 32.065 > 46 54 S 0.66666666666667 0.66666666666667 0.75000000000000 32.065 > 46 55 Zr 0.11111111111111 0.22222222222222 0.60275775618107 91.224 > 55 56 Zr 0.44444444444444 0.22222222222222 0.60275775618107 91.224 > 55 57 Zr 0.77777777777778 0.22222222222222 0.60275775618107 91.224 > 55 58 Zr 0.11111111111111 0.55555555555556 0.60275775618107 91.224 > 55 59 Zr 0.44444444444444 0.55555555555556 0.60275775618107 91.224 > 55 60 Zr 0.77777777777778 0.55555555555556 0.60275775618107 91.224 > 55 61 Zr 0.11111111111111 0.88888888888889 0.60275775618107 91.224 > 55 62 Zr 0.44444444444444 0.88888888888889 0.60275775618107 91.224 > 55 63 Zr 0.77777777777778 0.88888888888889 0.60275775618107 91.224 > 55 64 Zr 0.22222222222222 0.11111111111111 0.10275775618107 91.224 > 64 65 Zr 0.55555555555556 0.11111111111111 0.10275775618107 91.224 > 64 66 Zr 0.88888888888889 0.11111111111111 0.10275775618107 91.224 > 64 67 Zr 0.22222222222222 0.44444444444444 0.10275775618107 91.224 > 64 68 Zr 0.55555555555556 0.44444444444444 0.10275775618107 91.224 > 64 69 Zr 0.88888888888889 0.44444444444444 0.10275775618107 91.224 > 64 70 Zr 0.22222222222222 0.77777777777778 0.10275775618107 91.224 > 64 71 Zr 0.55555555555556 0.77777777777778 0.10275775618107 91.224 > 64 72 Zr 0.88888888888889 0.77777777777778 0.10275775618107 91.224 > 64 73 Zr 0.22222222222222 0.11111111111111 0.39724224381893 91.224 > 73 74 Zr 0.55555555555556 0.11111111111111 0.39724224381893 91.224 > 73 75 Zr 0.88888888888889 0.11111111111111 0.39724224381893 91.224 > 73 76 Zr 0.22222222222222 0.44444444444444 0.39724224381893 91.224 > 73 77 Zr 0.55555555555556 0.44444444444444 0.39724224381893 91.224 > 73 78 Zr 0.88888888888889 0.44444444444444 0.39724224381893 91.224 > 73 79 Zr 0.22222222222222 0.77777777777778 0.39724224381893 91.224 > 73 80 Zr 0.55555555555556 0.77777777777778 0.39724224381893 91.224 > 73 81 Zr 0.88888888888889 0.77777777777778 0.39724224381893 91.224 > 73 82 Zr 0.11111111111111 0.22222222222222 0.89724224381893 91.224 > 82 83 Zr 0.44444444444444 0.22222222222222 0.89724224381893 91.224 > 82 84 Zr 0.77777777777778 0.22222222222222 0.89724224381893 91.224 > 82 85 Zr 0.11111111111111 0.55555555555556 0.89724224381893 91.224 > 82 86 Zr 0.44444444444444 0.55555555555556 0.89724224381893 91.224 > 82 87 Zr 0.77777777777778 0.55555555555556 0.89724224381893 91.224 > 82 88 Zr 0.11111111111111 0.88888888888889 0.89724224381893 91.224 > 82 89 Zr 0.44444444444444 0.88888888888889 0.89724224381893 91.224 > 82 90 Zr 0.77777777777778 0.88888888888889 0.89724224381893 91.224 > 82 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 9.8427706 0.0000000 0.0000000 -0.0000000 9.8427706 0.0000000 0.0000000 0.0000000 9.6573064 -------------------------- Born effective charges -------------------------- 1 N -4.1576723 -0.0000000 0.0000000 -0.0000000 -4.1576723 0.0000000 0.0000000 0.0000000 -3.2242851 2 N -4.1576723 -0.0000000 0.0000000 -0.0000000 -4.1576723 0.0000000 0.0000000 0.0000000 -3.2242851 3 N -4.1576723 -0.0000000 0.0000000 -0.0000000 -4.1576723 0.0000000 0.0000000 0.0000000 -3.2242851 4 N -4.1576723 -0.0000000 0.0000000 -0.0000000 -4.1576723 0.0000000 0.0000000 0.0000000 -3.2242851 5 S -2.1187878 -0.0000000 0.0000000 -0.0000000 -2.1187878 0.0000000 0.0000000 0.0000000 -3.1119852 6 S -2.1187878 -0.0000000 0.0000000 -0.0000000 -2.1187878 0.0000000 0.0000000 0.0000000 -3.1119852 7 Zr 5.2170662 0.0000000 0.0000000 0.0000000 5.2170662 0.0000000 0.0000000 0.0000000 4.7802777 8 Zr 5.2170662 0.0000000 0.0000000 0.0000000 5.2170662 0.0000000 0.0000000 0.0000000 4.7802777 9 Zr 5.2170662 0.0000000 0.0000000 0.0000000 5.2170662 0.0000000 0.0000000 0.0000000 4.7802777 10 Zr 5.2170662 0.0000000 0.0000000 0.0000000 5.2170662 0.0000000 0.0000000 0.0000000 4.7802777 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- 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 ... [ 16 16 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: 0.80, Number of G-points: 291, Lambda: 0.26 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/90) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 90 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 2.215 ( 0.000 0.000 0.000) 0.000 2.215 ( 0.000 0.000 0.000) 0.000 4.165 ( 0.000 0.000 0.000) 0.000 4.165 ( 0.000 0.000 0.000) 0.000 4.323 ( 0.000 0.000 0.000) 0.000 4.741 ( 0.000 0.000 0.000) 0.000 4.741 ( 0.000 0.000 0.000) 0.000 6.268 ( 0.000 0.000 0.000) 0.000 6.825 ( 0.000 0.000 0.000) 0.000 6.825 ( 0.000 0.000 0.000) 0.000 6.929 ( 0.000 0.000 0.000) 0.000 6.929 ( 0.000 0.000 0.000) 0.000 7.790 ( 0.000 0.000 0.000) 0.000 8.211 ( 0.000 0.000 0.000) 0.000 10.526 ( 0.000 0.000 0.000) 0.000 15.158 ( 0.000 0.000 0.000) 0.000 15.158 ( 0.000 0.000 0.000) 0.000 15.235 ( 0.000 0.000 0.000) 0.000 15.235 ( 0.000 0.000 0.000) 0.000 15.772 ( 0.000 0.000 0.000) 0.000 16.937 ( 0.000 0.000 0.000) 0.000 16.981 ( 0.000 0.000 0.000) 0.000 17.640 ( 0.000 0.000 0.000) 0.000 17.640 ( 0.000 0.000 0.000) 0.000 17.723 ( 0.000 0.000 0.000) 0.000 17.723 ( 0.000 0.000 0.000) 0.000 18.895 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/90) ======================= q-point: ( 0.06 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.668 ( 28.589 16.506 0.000) 33.012 0.790 ( 33.965 19.610 0.000) 39.220 1.388 ( 59.520 34.364 0.000) 68.728 2.267 ( 4.534 2.618 0.000) 5.235 2.450 ( 19.013 10.977 0.000) 21.955 3.807 ( -13.466 -7.775 0.000) 15.549 4.205 ( 3.516 2.030 0.000) 4.060 4.757 ( 1.531 0.884 0.000) 1.768 4.878 ( 30.045 17.346 0.000) 34.692 4.938 ( 16.443 9.493 0.000) 18.987 6.324 ( 4.855 2.803 0.000) 5.607 6.838 ( 1.134 0.654 0.000) 1.309 6.931 ( 0.146 0.084 0.000) 0.169 7.014 ( 7.128 4.115 0.000) 8.231 7.526 ( -0.867 -0.500 0.000) 1.001 7.785 ( -0.427 -0.247 0.000) 0.494 8.205 ( -0.202 -0.116 0.000) 0.233 10.011 ( -37.183 -21.468 0.000) 42.936 15.123 ( -3.129 -1.806 0.000) 3.613 15.213 ( -2.072 -1.196 0.000) 2.392 15.447 ( 13.823 7.981 0.000) 15.961 15.479 ( -20.036 -11.568 0.000) 23.136 16.887 ( -8.436 -4.870 0.000) 9.741 17.113 ( -40.859 -23.590 0.000) 47.180 17.244 ( 27.268 15.743 0.000) 31.486 17.606 ( -2.801 -1.617 0.000) 3.234 17.698 ( -2.123 -1.226 0.000) 2.451 17.903 ( 19.654 11.347 0.000) 22.695 19.259 ( 20.929 12.084 0.000) 24.167 20.621 ( 2.170 1.253 0.000) 2.506 ======================= Grid point 2 (3/90) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.320 ( 27.553 15.908 0.000) 31.815 1.570 ( 33.191 19.163 0.000) 38.326 2.426 ( 9.243 5.336 0.000) 10.673 2.747 ( 57.442 33.164 0.000) 66.328 3.014 ( 27.967 16.147 0.000) 32.294 3.611 ( -3.330 -1.922 0.000) 3.845 4.331 ( 7.434 4.292 0.000) 8.585 4.822 ( 4.272 2.466 0.000) 4.932 5.460 ( 27.441 15.843 0.000) 31.686 5.618 ( 32.924 19.008 0.000) 38.017 6.499 ( 10.370 5.987 0.000) 11.975 6.877 ( 2.203 1.272 0.000) 2.544 6.936 ( 0.315 0.182 0.000) 0.364 7.232 ( 10.196 5.886 0.000) 11.773 7.490 ( -1.496 -0.864 0.000) 1.728 7.771 ( -0.694 -0.401 0.000) 0.801 8.219 ( 1.720 0.993 0.000) 1.987 9.109 ( -36.835 -21.267 0.000) 42.534 14.885 ( -27.048 -15.616 0.000) 31.232 15.004 ( -7.328 -4.231 0.000) 8.461 15.126 ( -5.760 -3.325 0.000) 6.651 15.638 ( 0.522 0.302 0.000) 0.603 16.067 ( -45.390 -26.206 0.000) 52.412 16.638 ( -14.126 -8.156 0.000) 16.312 17.522 ( -4.029 -2.326 0.000) 4.653 17.633 ( -3.195 -1.845 0.000) 3.689 18.059 ( 36.171 20.883 0.000) 41.766 18.443 ( 26.679 15.403 0.000) 30.806 19.663 ( 13.261 7.656 0.000) 15.313 20.690 ( 3.561 2.056 0.000) 4.112 ======================= Grid point 3 (4/90) ======================= q-point: ( 0.19 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.941 ( 25.946 14.980 0.000) 29.960 2.320 ( 31.314 18.079 0.000) 36.158 2.693 ( 13.632 7.870 0.000) 15.741 3.636 ( 6.257 3.612 0.000) 7.225 3.683 ( 28.669 16.552 0.000) 33.104 4.041 ( 52.526 30.326 0.000) 60.652 4.549 ( 11.231 6.484 0.000) 12.968 4.964 ( 8.032 4.637 0.000) 9.275 6.156 ( 31.588 18.237 0.000) 36.475 6.360 ( 30.186 17.428 0.000) 34.856 6.799 ( 15.137 8.739 0.000) 17.478 6.939 ( 2.958 1.708 0.000) 3.416 6.945 ( 0.544 0.314 0.000) 0.628 7.288 ( -5.078 -2.932 0.000) 5.863 7.639 ( 14.129 8.157 0.000) 16.315 7.753 ( -0.989 -0.571 0.000) 1.143 8.296 ( 5.164 2.981 0.000) 5.963 8.384 ( -25.081 -14.480 0.000) 28.961 14.277 ( -24.713 -14.268 0.000) 28.537 14.772 ( -12.918 -7.458 0.000) 14.917 14.927 ( -11.728 -6.771 0.000) 13.542 15.072 ( -39.493 -22.801 0.000) 45.603 15.535 ( -8.416 -4.859 0.000) 9.718 16.258 ( -18.375 -10.609 0.000) 21.218 17.438 ( -2.793 -1.613 0.000) 3.225 17.564 ( -2.445 -1.411 0.000) 2.823 18.702 ( 20.278 11.708 0.000) 23.415 19.135 ( 29.856 17.237 0.000) 34.475 19.883 ( 6.244 3.605 0.000) 7.209 20.767 ( 2.546 1.470 0.000) 2.940 ======================= Grid point 4 (5/90) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.517 ( 23.644 13.651 0.000) 27.301 3.011 ( 28.072 16.208 0.000) 32.415 3.047 ( 16.570 9.567 0.000) 19.134 3.860 ( 12.877 7.435 0.000) 14.869 4.304 ( 24.235 13.992 0.000) 27.984 4.842 ( 13.714 7.918 0.000) 15.835 5.159 ( 41.990 24.243 0.000) 48.486 5.190 ( 11.293 6.520 0.000) 13.040 6.881 ( 30.144 17.404 0.000) 34.808 6.954 ( 0.345 0.199 0.000) 0.399 6.968 ( 20.446 11.804 0.000) 23.609 7.017 ( 3.539 2.043 0.000) 4.087 7.170 ( -1.731 -0.999 0.000) 1.999 7.172 ( 16.082 9.285 0.000) 18.570 7.701 ( -4.558 -2.632 0.000) 5.263 7.986 ( 13.929 8.042 0.000) 16.084 7.986 ( -7.706 -4.449 0.000) 8.898 8.479 ( 11.493 6.635 0.000) 13.271 13.761 ( -19.435 -11.221 0.000) 22.442 14.264 ( -29.912 -17.270 0.000) 34.540 14.405 ( -18.479 -10.669 0.000) 21.337 14.577 ( -18.349 -10.594 0.000) 21.188 15.274 ( -13.714 -7.918 0.000) 15.835 15.800 ( -20.839 -12.031 0.000) 24.063 17.406 ( 0.120 0.069 0.000) 0.138 17.530 ( -0.416 -0.240 0.000) 0.480 19.079 ( 12.995 7.503 0.000) 15.006 19.719 ( 20.149 11.633 0.000) 23.266 19.976 ( 2.182 1.260 0.000) 2.519 20.794 ( -0.336 -0.194 0.000) 0.388 ======================= Grid point 5 (6/90) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.029 ( 20.248 11.690 0.000) 23.380 3.441 ( 16.855 9.731 0.000) 19.462 3.610 ( 23.364 13.489 0.000) 26.978 4.210 ( 16.705 9.645 0.000) 19.290 4.780 ( 16.535 9.546 0.000) 19.093 5.167 ( 13.986 8.075 0.000) 16.150 5.471 ( 12.553 7.248 0.000) 14.495 5.858 ( 15.586 8.998 0.000) 17.997 6.958 ( -0.026 -0.015 0.000) 0.030 7.098 ( 3.411 1.969 0.000) 3.939 7.196 ( 11.301 6.525 0.000) 13.049 7.430 ( 14.410 8.320 0.000) 16.639 7.457 ( 8.357 4.825 0.000) 9.650 7.535 ( 23.428 13.526 0.000) 27.052 7.595 ( -1.179 -0.680 0.000) 1.361 8.018 ( 8.592 4.960 0.000) 9.921 8.245 ( 9.178 5.299 0.000) 10.598 8.839 ( 18.328 10.582 0.000) 21.163 13.387 ( -12.706 -7.336 0.000) 14.671 13.691 ( -19.579 -11.304 0.000) 22.608 13.936 ( -21.336 -12.318 0.000) 24.636 14.099 ( -22.190 -12.812 0.000) 25.623 14.913 ( -17.113 -9.880 0.000) 19.761 15.306 ( -21.409 -12.360 0.000) 24.721 17.441 ( 2.707 1.563 0.000) 3.126 17.542 ( 1.298 0.750 0.000) 1.499 19.321 ( 8.110 4.683 0.000) 9.365 19.998 ( -0.049 -0.028 0.000) 0.056 20.082 ( 11.752 6.785 0.000) 13.570 20.753 ( -2.980 -1.721 0.000) 3.441 ======================= Grid point 6 (7/90) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.443 ( 15.250 8.805 0.000) 17.610 3.802 ( 13.808 7.972 0.000) 15.945 4.081 ( 17.081 9.862 0.000) 19.724 4.607 ( 17.059 9.849 0.000) 19.698 5.068 ( 8.508 4.912 0.000) 9.824 5.471 ( 11.781 6.802 0.000) 13.603 5.751 ( 11.106 6.412 0.000) 12.824 5.935 ( -4.944 -2.854 0.000) 5.708 6.951 ( -0.584 -0.337 0.000) 0.674 7.170 ( 2.654 1.532 0.000) 3.064 7.510 ( 1.157 0.668 0.000) 1.336 7.537 ( 13.322 7.691 0.000) 15.383 7.656 ( 3.261 1.883 0.000) 3.765 7.710 ( 10.005 5.776 0.000) 11.553 8.024 ( 17.503 10.105 0.000) 20.211 8.297 ( 13.266 7.659 0.000) 15.319 8.478 ( 12.035 6.949 0.000) 13.897 9.253 ( 16.060 9.272 0.000) 18.544 13.177 ( -5.378 -3.105 0.000) 6.209 13.350 ( -10.067 -5.812 0.000) 11.624 13.454 ( -19.320 -11.154 0.000) 22.309 13.592 ( -20.445 -11.804 0.000) 23.608 14.501 ( -17.856 -10.309 0.000) 20.619 14.828 ( -19.297 -11.141 0.000) 22.282 17.517 ( 3.534 2.040 0.000) 4.080 17.580 ( 1.794 1.036 0.000) 2.072 19.466 ( 4.558 2.631 0.000) 5.263 19.984 ( -0.993 -0.573 0.000) 1.146 20.287 ( 6.301 3.638 0.000) 7.276 20.669 ( -3.915 -2.260 0.000) 4.520 ======================= Grid point 7 (8/90) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.721 ( 8.343 4.817 0.000) 9.634 4.057 ( 7.754 4.477 0.000) 8.954 4.389 ( 9.183 5.302 0.000) 10.603 4.973 ( 13.745 7.936 0.000) 15.872 5.196 ( 3.045 1.758 0.000) 3.516 5.694 ( 7.013 4.049 0.000) 8.098 5.758 ( -8.778 -5.068 0.000) 10.136 5.963 ( 6.715 3.877 0.000) 7.754 6.934 ( -0.774 -0.447 0.000) 0.894 7.218 ( 1.433 0.827 0.000) 1.655 7.543 ( 1.322 0.763 0.000) 1.527 7.718 ( 2.129 1.229 0.000) 2.458 7.739 ( 4.952 2.859 0.000) 5.719 7.875 ( 4.020 2.321 0.000) 4.641 8.336 ( 9.281 5.358 0.000) 10.717 8.557 ( 8.239 4.757 0.000) 9.514 8.775 ( 11.489 6.633 0.000) 13.267 9.546 ( 8.750 5.052 0.000) 10.104 13.085 ( -11.697 -6.754 0.000) 13.507 13.128 ( 0.501 0.289 0.000) 0.579 13.200 ( -12.388 -7.152 0.000) 14.305 13.206 ( -2.988 -1.725 0.000) 3.450 14.124 ( -13.472 -7.778 0.000) 15.556 14.447 ( -12.625 -7.289 0.000) 14.578 17.589 ( 2.388 1.378 0.000) 2.757 17.617 ( 1.189 0.686 0.000) 1.373 19.540 ( 2.016 1.164 0.000) 2.328 19.961 ( -0.836 -0.483 0.000) 0.966 20.389 ( 2.739 1.581 0.000) 3.163 20.588 ( -2.707 -1.563 0.000) 3.125 ======================= Grid point 8 (9/90) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.819 ( 0.000 0.000 0.000) 0.000 4.149 ( 0.000 0.000 0.000) 0.000 4.497 ( 0.000 0.000 0.000) 0.000 5.168 ( 0.000 0.000 0.000) 0.000 5.228 ( 0.000 0.000 0.000) 0.000 5.620 ( 0.000 0.000 0.000) 0.000 5.778 ( 0.000 0.000 0.000) 0.000 6.044 ( 0.000 0.000 0.000) 0.000 6.923 ( 0.000 0.000 0.000) 0.000 7.235 ( 0.000 0.000 0.000) 0.000 7.560 ( 0.000 0.000 0.000) 0.000 7.745 ( 0.000 0.000 0.000) 0.000 7.794 ( 0.000 0.000 0.000) 0.000 7.917 ( 0.000 0.000 0.000) 0.000 8.445 ( 0.000 0.000 0.000) 0.000 8.655 ( 0.000 0.000 0.000) 0.000 8.921 ( 0.000 0.000 0.000) 0.000 9.648 ( 0.000 0.000 0.000) 0.000 12.945 ( 0.000 0.000 0.000) 0.000 13.052 ( 0.000 0.000 0.000) 0.000 13.148 ( 0.000 0.000 0.000) 0.000 13.178 ( 0.000 0.000 0.000) 0.000 13.950 ( 0.000 0.000 0.000) 0.000 14.291 ( 0.000 0.000 0.000) 0.000 17.618 ( 0.000 0.000 0.000) 0.000 17.631 ( 0.000 0.000 0.000) 0.000 19.563 ( 0.000 0.000 0.000) 0.000 19.950 ( 0.000 0.000 0.000) 0.000 20.420 ( 0.000 0.000 0.000) 0.000 20.555 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 18 (10/90) ======================= q-point: ( 0.06 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.178 ( 17.342 30.037 0.000) 34.684 1.362 ( 19.310 33.446 0.000) 38.620 2.374 ( 33.013 57.180 0.000) 66.025 2.375 ( 4.678 8.102 0.000) 9.356 2.843 ( 15.253 26.419 0.000) 30.506 3.633 ( -3.693 -6.396 0.000) 7.385 4.305 ( 4.172 7.227 0.000) 8.345 4.803 ( 2.229 3.861 0.000) 4.459 5.291 ( 14.313 24.791 0.000) 28.627 5.405 ( 18.613 32.240 0.000) 37.227 6.440 ( 5.127 8.880 0.000) 10.254 6.868 ( 1.244 2.155 0.000) 2.488 6.933 ( 0.127 0.220 0.000) 0.254 7.171 ( 6.394 11.074 0.000) 12.787 7.496 ( -1.543 -2.673 0.000) 3.087 7.775 ( -0.361 -0.626 0.000) 0.723 8.209 ( 0.503 0.870 0.000) 1.005 9.345 ( -22.476 -38.930 0.000) 44.953 15.018 ( -9.905 -17.157 0.000) 19.811 15.081 ( -8.955 -15.510 0.000) 17.910 15.161 ( -2.442 -4.230 0.000) 4.884 15.622 ( 2.368 4.102 0.000) 4.737 16.357 ( -26.574 -46.028 0.000) 53.148 16.709 ( -7.536 -13.053 0.000) 15.073 17.532 ( -1.836 -3.181 0.000) 3.673 17.644 ( -1.813 -3.140 0.000) 3.626 17.858 ( 22.666 39.258 0.000) 45.331 18.269 ( 13.113 22.712 0.000) 26.226 19.603 ( 10.161 17.599 0.000) 20.321 20.651 ( 1.064 1.843 0.000) 2.128 ======================= Grid point 19 (11/90) ======================= q-point: ( 0.12 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.795 ( 18.604 29.269 0.000) 34.681 2.058 ( 24.323 27.950 0.000) 37.051 2.590 ( 9.076 10.819 0.000) 14.122 3.441 ( 22.120 25.133 0.000) 33.481 3.547 ( 34.322 38.236 0.000) 51.381 3.605 ( 10.394 8.313 0.000) 13.310 4.492 ( 6.763 11.105 0.000) 13.002 4.918 ( 4.742 7.115 0.000) 8.550 5.887 ( 23.580 25.873 0.000) 35.006 6.092 ( 24.539 26.825 0.000) 36.356 6.681 ( 10.389 12.106 0.000) 15.952 6.922 ( 1.909 3.021 0.000) 3.574 6.939 ( 0.337 0.077 0.000) 0.346 7.368 ( -3.643 3.727 0.000) 5.212 7.489 ( 10.617 4.645 0.000) 11.589 7.761 ( -0.575 -0.528 0.000) 0.781 8.253 ( 2.769 2.414 0.000) 3.673 8.607 ( -22.460 -26.122 0.000) 34.450 14.476 ( -19.314 -23.327 0.000) 30.285 14.885 ( -8.574 -8.187 0.000) 11.855 15.026 ( -7.197 -6.979 0.000) 10.026 15.406 ( -32.100 -37.293 0.000) 49.205 15.589 ( -4.375 -5.631 0.000) 7.131 16.385 ( -12.341 -16.255 0.000) 20.409 17.453 ( -2.234 -3.800 0.000) 4.408 17.582 ( -1.860 -2.645 0.000) 3.234 18.605 ( 14.827 30.047 0.000) 33.506 18.808 ( 27.051 19.651 0.000) 33.436 19.882 ( 4.463 11.970 0.000) 12.775 20.697 ( 3.622 -1.273 0.000) 3.839 ======================= Grid point 20 (12/90) ======================= q-point: ( 0.19 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.397 ( 16.673 29.118 0.000) 33.554 2.746 ( 24.632 23.599 0.000) 34.113 2.901 ( 12.903 12.634 0.000) 18.058 3.741 ( 9.061 7.272 0.000) 11.619 4.067 ( 22.210 20.817 0.000) 30.441 4.682 ( 35.646 27.944 0.000) 45.293 4.775 ( 15.382 19.579 0.000) 24.899 5.112 ( 7.626 9.982 0.000) 12.562 6.583 ( 26.713 23.549 0.000) 35.611 6.739 ( 21.661 18.989 0.000) 28.805 6.945 ( 0.826 -0.112 0.000) 0.834 6.996 ( 2.584 4.139 0.000) 4.879 7.028 ( 13.683 13.835 0.000) 19.459 7.256 ( -6.823 -0.007 0.000) 6.823 7.741 ( -1.779 -0.553 0.000) 1.863 7.823 ( 14.865 10.418 0.000) 18.152 8.085 ( -13.231 -13.987 0.000) 19.253 8.362 ( 7.114 3.289 0.000) 7.837 13.939 ( -17.653 -18.379 0.000) 25.483 14.548 ( -27.953 -27.921 0.000) 39.509 14.587 ( -14.554 -11.170 0.000) 18.346 14.756 ( -14.003 -10.534 0.000) 17.523 15.383 ( -9.560 -10.289 0.000) 14.045 15.968 ( -15.743 -17.702 0.000) 23.690 17.399 ( -0.354 -1.827 0.000) 1.861 17.537 ( -0.908 -0.996 0.000) 1.348 19.025 ( 8.209 19.028 0.000) 20.723 19.454 ( 24.146 13.869 0.000) 27.846 20.009 ( -0.535 7.757 0.000) 7.775 20.736 ( 3.615 -4.301 0.000) 5.618 ======================= Grid point 21 (13/90) ======================= q-point: ( 0.25 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.951 ( 13.387 28.600 0.000) 31.578 3.272 ( 15.108 12.584 0.000) 19.663 3.378 ( 22.118 19.891 0.000) 29.746 4.035 ( 14.176 10.032 0.000) 17.367 4.597 ( 17.635 14.400 0.000) 22.767 5.067 ( 10.745 13.702 0.000) 17.412 5.374 ( 9.682 11.633 0.000) 15.135 5.611 ( 27.742 19.749 0.000) 34.054 6.960 ( 2.070 2.054 0.000) 2.916 7.062 ( 3.437 2.659 0.000) 4.345 7.167 ( 0.534 7.096 0.000) 7.116 7.250 ( 24.359 18.470 0.000) 30.569 7.279 ( 12.975 10.927 0.000) 16.963 7.390 ( 11.381 12.157 0.000) 16.653 7.648 ( -5.872 -1.918 0.000) 6.177 7.934 ( 3.957 -0.364 0.000) 3.974 8.142 ( 9.917 7.610 0.000) 12.500 8.606 ( 16.702 5.516 0.000) 17.589 13.511 ( -13.078 -13.114 0.000) 18.521 13.891 ( -20.351 -18.990 0.000) 27.835 14.164 ( -19.319 -13.537 0.000) 23.590 14.335 ( -19.898 -13.720 0.000) 24.170 15.063 ( -13.428 -13.001 0.000) 18.690 15.496 ( -17.688 -17.849 0.000) 25.128 17.410 ( 2.232 0.732 0.000) 2.349 17.535 ( 0.687 0.911 0.000) 1.141 19.298 ( 4.677 13.362 0.000) 14.157 19.906 ( 16.273 6.965 0.000) 17.701 20.039 ( -2.565 4.190 0.000) 4.913 20.727 ( 1.365 -6.166 0.000) 6.315 ======================= Grid point 22 (14/90) ======================= q-point: ( 0.31 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.424 ( 8.632 27.003 0.000) 28.349 3.650 ( 14.202 10.869 0.000) 17.884 3.907 ( 17.621 15.786 0.000) 23.657 4.410 ( 16.510 10.247 0.000) 19.431 4.955 ( 11.016 7.262 0.000) 13.194 5.376 ( 9.813 11.123 0.000) 14.833 5.664 ( 9.478 11.676 0.000) 15.039 5.980 ( 2.250 5.244 0.000) 5.706 7.001 ( -2.221 4.279 0.000) 4.821 7.146 ( 2.727 2.852 0.000) 3.945 7.376 ( 13.900 9.896 0.000) 17.062 7.534 ( -0.881 3.836 0.000) 3.936 7.592 ( 10.797 7.513 0.000) 13.154 7.626 ( 3.185 3.313 0.000) 4.596 7.820 ( 19.143 13.998 0.000) 23.715 8.139 ( 13.165 7.028 0.000) 14.924 8.352 ( 9.033 5.382 0.000) 10.515 9.003 ( 20.314 5.251 0.000) 20.981 13.230 ( -6.943 -7.926 0.000) 10.537 13.460 ( -11.992 -11.095 0.000) 16.338 13.675 ( -20.055 -13.795 0.000) 24.341 13.823 ( -21.233 -14.769 0.000) 25.865 14.670 ( -15.598 -14.167 0.000) 21.071 15.010 ( -17.593 -16.815 0.000) 24.337 17.482 ( 3.544 2.778 0.000) 4.503 17.572 ( 1.409 2.428 0.000) 2.807 19.465 ( 1.904 8.966 0.000) 9.166 20.017 ( -2.862 1.385 0.000) 3.179 20.181 ( 10.016 3.313 0.000) 10.550 20.666 ( -0.647 -6.577 0.000) 6.609 ======================= Grid point 23 (15/90) ======================= q-point: ( 0.38 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.778 ( 2.307 23.739 0.000) 23.851 3.960 ( 10.117 7.558 0.000) 12.628 4.293 ( 11.024 10.926 0.000) 15.521 4.787 ( 15.520 7.897 0.000) 17.414 5.140 ( 5.495 2.209 0.000) 5.922 5.599 ( 6.329 2.899 0.000) 6.961 5.915 ( 6.536 9.540 0.000) 11.565 5.957 ( -8.671 8.656 0.000) 12.252 6.989 ( -3.403 3.866 0.000) 5.151 7.207 ( 1.444 2.176 0.000) 2.611 7.558 ( -0.450 3.811 0.000) 3.837 7.659 ( 8.193 4.291 0.000) 9.248 7.709 ( 2.083 3.706 0.000) 4.251 7.808 ( 7.010 3.622 0.000) 7.890 8.211 ( 12.645 8.306 0.000) 15.129 8.437 ( 11.561 6.016 0.000) 13.033 8.611 ( 13.610 5.712 0.000) 14.760 9.358 ( 15.854 0.938 0.000) 15.881 13.108 ( -0.912 -3.852 0.000) 3.959 13.235 ( -14.825 -10.405 0.000) 18.112 13.240 ( -4.640 -4.815 0.000) 6.686 13.350 ( -16.029 -12.421 0.000) 20.278 14.264 ( -14.346 -13.113 0.000) 19.436 14.573 ( -13.937 -14.040 0.000) 19.783 17.572 ( 2.706 3.619 0.000) 4.519 17.622 ( 0.756 3.226 0.000) 3.314 19.554 ( 0.116 5.728 0.000) 5.730 19.977 ( -2.015 -0.382 0.000) 2.051 20.337 ( 5.358 1.589 0.000) 5.589 20.587 ( -1.003 -5.595 0.000) 5.684 ======================= Grid point 24 (16/90) ======================= q-point: ( 0.44 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.968 ( -5.416 19.134 0.000) 19.886 4.135 ( 3.363 3.252 0.000) 4.679 4.498 ( 2.901 5.380 0.000) 6.112 5.067 ( 9.515 1.222 0.000) 9.593 5.211 ( 1.924 -0.227 0.000) 1.938 5.626 ( -0.909 -3.082 0.000) 3.213 5.940 ( -8.032 15.693 0.000) 17.629 6.063 ( 1.182 5.770 0.000) 5.890 6.970 ( -2.979 3.929 0.000) 4.931 7.239 ( 0.190 1.259 0.000) 1.274 7.581 ( -0.916 2.842 0.000) 2.986 7.766 ( -0.134 3.605 0.000) 3.607 7.769 ( 2.790 0.104 0.000) 2.792 7.901 ( 2.046 0.286 0.000) 2.066 8.418 ( 4.566 2.707 0.000) 5.308 8.621 ( 4.683 1.491 0.000) 4.915 8.853 ( 7.917 0.808 0.000) 7.958 9.552 ( 8.238 -4.463 0.000) 9.370 12.958 ( -4.687 -5.728 0.000) 7.401 13.062 ( -4.998 -6.626 0.000) 8.300 13.126 ( 1.897 -0.598 0.000) 1.989 13.175 ( -0.397 -1.234 0.000) 1.296 13.963 ( -5.895 -8.000 0.000) 9.937 14.288 ( -4.405 -8.295 0.000) 9.392 17.634 ( 0.176 3.038 0.000) 3.043 17.655 ( -0.775 3.147 0.000) 3.241 19.591 ( -1.164 3.742 0.000) 3.919 19.948 ( -0.460 -0.845 0.000) 0.962 20.407 ( 1.787 0.306 0.000) 1.813 20.532 ( 0.499 -3.844 0.000) 3.877 ======================= Grid point 35 (17/90) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.421 ( 18.427 31.917 0.000) 36.855 2.648 ( 17.332 30.020 0.000) 34.664 2.853 ( 8.764 15.180 0.000) 17.528 3.698 ( 5.001 8.662 0.000) 10.002 3.975 ( 15.536 26.909 0.000) 31.072 4.476 ( 25.550 44.254 0.000) 51.100 4.764 ( 9.631 16.681 0.000) 19.261 5.101 ( 6.344 10.988 0.000) 12.688 6.462 ( 17.588 30.464 0.000) 35.177 6.639 ( 15.104 26.160 0.000) 30.208 6.936 ( -0.111 -0.193 0.000) 0.222 6.978 ( 9.841 17.045 0.000) 19.682 6.997 ( 2.638 4.570 0.000) 5.277 7.336 ( -1.940 -3.360 0.000) 3.880 7.728 ( 9.133 15.819 0.000) 18.266 7.753 ( -0.128 -0.222 0.000) 0.257 8.134 ( -11.452 -19.835 0.000) 22.904 8.314 ( 2.169 3.756 0.000) 4.337 14.000 ( -13.351 -23.125 0.000) 26.702 14.654 ( -20.747 -35.935 0.000) 41.494 14.663 ( -8.194 -14.192 0.000) 16.388 14.830 ( -7.578 -13.126 0.000) 15.156 15.412 ( -6.791 -11.762 0.000) 13.582 16.011 ( -11.917 -20.641 0.000) 23.834 17.390 ( -1.177 -2.039 0.000) 2.354 17.539 ( -0.807 -1.397 0.000) 1.613 19.129 ( 10.999 19.051 0.000) 21.998 19.232 ( 13.691 23.714 0.000) 27.383 20.080 ( 4.018 6.960 0.000) 8.036 20.657 ( -1.328 -2.300 0.000) 2.656 ======================= Grid point 36 (18/90) ======================= q-point: ( 0.19 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.049 ( 14.926 34.488 0.000) 37.579 3.176 ( 12.143 15.894 0.000) 20.001 3.252 ( 17.987 24.823 0.000) 30.655 3.934 ( 9.839 11.898 0.000) 15.439 4.480 ( 14.802 19.307 0.000) 24.328 5.033 ( 10.289 15.012 0.000) 18.199 5.352 ( 8.096 13.689 0.000) 15.904 5.383 ( 25.239 30.945 0.000) 39.932 6.948 ( 1.596 2.623 0.000) 3.071 7.023 ( 5.652 6.097 0.000) 8.314 7.072 ( 19.789 24.353 0.000) 31.379 7.178 ( 10.182 15.082 0.000) 18.197 7.286 ( -2.582 2.640 0.000) 3.692 7.337 ( 10.955 16.171 0.000) 19.533 7.736 ( -4.108 0.441 0.000) 4.131 7.866 ( -0.582 -6.964 0.000) 6.988 8.065 ( 10.672 13.667 0.000) 17.341 8.418 ( 7.751 2.136 0.000) 8.040 13.574 ( -11.776 -17.231 0.000) 20.870 14.004 ( -17.949 -25.292 0.000) 31.014 14.312 ( -14.270 -16.453 0.000) 21.779 14.491 ( -14.485 -16.276 0.000) 21.788 15.126 ( -10.318 -15.142 0.000) 18.323 15.571 ( -14.113 -21.384 0.000) 25.621 17.384 ( 1.362 0.680 0.000) 1.523 17.532 ( 0.538 0.723 0.000) 0.901 19.418 ( 1.414 19.323 0.000) 19.375 19.676 ( 17.662 8.164 0.000) 19.458 20.153 ( -2.766 5.831 0.000) 6.454 20.612 ( 1.808 -7.536 0.000) 7.750 ======================= Grid point 37 (19/90) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.539 ( 12.505 13.791 0.000) 18.616 3.615 ( 8.830 36.374 0.000) 37.431 3.791 ( 16.630 20.793 0.000) 26.625 4.261 ( 13.229 12.337 0.000) 18.089 4.851 ( 10.523 10.270 0.000) 14.704 5.326 ( 8.638 9.974 0.000) 13.194 5.645 ( 8.488 14.942 0.000) 17.185 5.959 ( 11.934 16.576 0.000) 20.425 7.066 ( 3.145 7.928 0.000) 8.529 7.126 ( 3.313 3.901 0.000) 5.118 7.316 ( 2.899 8.036 0.000) 8.543 7.499 ( 9.642 9.957 0.000) 13.861 7.557 ( 8.617 10.633 0.000) 13.687 7.613 ( 4.225 4.854 0.000) 6.436 7.712 ( 5.766 14.049 0.000) 15.186 7.982 ( 12.017 5.391 0.000) 13.170 8.295 ( 4.225 7.723 0.000) 8.803 8.684 ( 19.327 2.007 0.000) 19.431 13.259 ( -7.662 -11.440 0.000) 13.769 13.536 ( -12.057 -15.663 0.000) 19.766 13.855 ( -17.944 -17.288 0.000) 24.917 14.016 ( -19.253 -18.235 0.000) 26.517 14.760 ( -12.885 -16.989 0.000) 21.323 15.102 ( -15.011 -20.934 0.000) 25.760 17.450 ( 3.575 3.446 0.000) 4.965 17.572 ( 1.779 2.944 0.000) 3.439 19.580 ( -1.664 13.999 0.000) 14.097 20.006 ( 13.790 3.352 0.000) 14.191 20.119 ( -5.825 3.450 0.000) 6.770 20.564 ( 2.467 -9.570 0.000) 9.883 ======================= Grid point 38 (20/90) ======================= q-point: ( 0.31 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.869 ( 10.604 10.831 0.000) 15.158 4.064 ( 0.939 35.228 0.000) 35.240 4.227 ( 11.929 15.701 0.000) 19.718 4.621 ( 13.960 10.873 0.000) 17.695 5.060 ( 6.371 3.243 0.000) 7.149 5.514 ( 6.246 1.431 0.000) 6.408 5.922 ( 6.266 13.452 0.000) 14.840 6.189 ( -1.930 17.031 0.000) 17.140 7.113 ( -3.824 6.280 0.000) 7.353 7.215 ( 1.061 4.202 0.000) 4.334 7.550 ( 10.087 6.880 0.000) 12.210 7.628 ( -1.767 5.417 0.000) 5.697 7.713 ( 2.888 5.487 0.000) 6.201 7.720 ( 7.459 4.967 0.000) 8.961 8.083 ( 12.969 11.976 0.000) 17.652 8.286 ( 13.070 7.142 0.000) 14.894 8.457 ( 8.832 4.849 0.000) 10.075 9.037 ( 19.477 -2.018 0.000) 19.582 13.084 ( -2.330 -6.342 0.000) 6.757 13.268 ( -5.644 -7.631 0.000) 9.491 13.381 ( -16.331 -15.286 0.000) 22.369 13.500 ( -18.028 -17.536 0.000) 25.150 14.355 ( -13.454 -16.979 0.000) 21.663 14.646 ( -13.673 -19.104 0.000) 23.493 17.562 ( 3.722 5.229 0.000) 6.419 17.643 ( 1.624 4.634 0.000) 4.910 19.656 ( -2.887 9.532 0.000) 9.959 20.039 ( -5.266 0.595 0.000) 5.299 20.228 ( 9.037 1.712 0.000) 9.198 20.507 ( 1.779 -8.723 0.000) 8.903 ======================= Grid point 39 (21/90) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.105 ( 5.706 6.918 0.000) 8.967 4.344 ( -7.036 30.904 0.000) 31.694 4.506 ( 5.040 9.935 0.000) 11.140 4.925 ( 10.000 5.964 0.000) 11.643 5.158 ( 3.635 -0.385 0.000) 3.655 5.585 ( 2.787 -1.616 0.000) 3.221 6.115 ( 2.070 9.926 0.000) 10.140 6.290 ( -8.623 21.854 0.000) 23.494 7.097 ( -4.971 6.632 0.000) 8.288 7.257 ( -0.138 2.786 0.000) 2.790 7.648 ( -2.052 4.852 0.000) 5.268 7.708 ( 4.357 0.626 0.000) 4.402 7.812 ( 0.995 6.538 0.000) 6.613 7.851 ( 4.125 0.807 0.000) 4.203 8.351 ( 7.442 5.602 0.000) 9.315 8.528 ( 8.210 2.992 0.000) 8.738 8.684 ( 11.562 1.154 0.000) 11.620 9.287 ( 14.459 -7.934 0.000) 16.493 12.979 ( -5.991 -9.751 0.000) 11.444 13.090 ( -0.613 -3.105 0.000) 3.165 13.091 ( -9.690 -13.261 0.000) 16.424 13.170 ( -0.896 -2.009 0.000) 2.200 13.987 ( -9.417 -14.157 0.000) 17.003 14.277 ( -7.773 -15.134 0.000) 17.013 17.664 ( 1.440 5.353 0.000) 5.544 17.709 ( -0.123 5.247 0.000) 5.248 19.683 ( -3.242 7.006 0.000) 7.720 19.964 ( -2.822 -0.875 0.000) 2.955 20.357 ( 4.581 0.518 0.000) 4.610 20.459 ( 1.825 -6.863 0.000) 7.102 ======================= Grid point 40 (22/90) ======================= q-point: ( 0.44 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.191 ( -1.446 2.504 0.000) 2.892 4.438 ( -15.022 26.018 0.000) 30.043 4.599 ( -2.671 4.627 0.000) 5.343 5.048 ( 1.246 -2.158 0.000) 2.492 5.187 ( 1.241 -2.149 0.000) 2.481 5.599 ( -0.088 0.153 0.000) 0.176 6.184 ( -3.513 6.084 0.000) 7.025 6.325 ( -12.540 21.720 0.000) 25.080 7.085 ( -4.211 7.293 0.000) 8.422 7.269 ( -1.051 1.820 0.000) 2.102 7.654 ( -2.502 4.333 0.000) 5.003 7.745 ( 1.335 -2.311 0.000) 2.669 7.857 ( -2.959 5.126 0.000) 5.919 7.889 ( 0.847 -1.466 0.000) 1.693 8.445 ( -0.100 0.174 0.000) 0.201 8.616 ( 1.053 -1.824 0.000) 2.106 8.802 ( 3.307 -5.728 0.000) 6.615 9.373 ( 7.522 -13.028 0.000) 15.044 12.855 ( 2.618 -4.534 0.000) 5.236 12.935 ( 3.463 -5.999 0.000) 6.927 13.103 ( 0.971 -1.683 0.000) 1.943 13.160 ( 0.121 -0.210 0.000) 0.243 13.815 ( 3.740 -6.478 0.000) 7.480 14.123 ( 4.609 -7.982 0.000) 9.217 17.705 ( -2.206 3.820 0.000) 4.411 17.735 ( -2.595 4.495 0.000) 5.191 19.689 ( -3.520 6.097 0.000) 7.041 19.933 ( 0.150 -0.260 0.000) 0.300 20.400 ( 0.688 -1.192 0.000) 1.376 20.439 ( 3.096 -5.362 0.000) 6.192 ======================= Grid point 53 (23/90) ======================= q-point: ( 0.19 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.499 ( 9.397 16.275 0.000) 18.793 3.741 ( 19.454 33.695 0.000) 38.907 3.750 ( 13.856 23.999 0.000) 27.711 4.208 ( 8.648 14.978 0.000) 17.296 4.809 ( 7.498 12.987 0.000) 14.996 5.292 ( 5.724 9.914 0.000) 11.447 5.650 ( 8.954 15.509 0.000) 17.908 5.933 ( 13.523 23.423 0.000) 27.046 7.069 ( 5.574 9.654 0.000) 11.147 7.118 ( 2.360 4.087 0.000) 4.720 7.352 ( 2.435 4.217 0.000) 4.870 7.465 ( 7.022 12.163 0.000) 14.045 7.515 ( 10.248 17.750 0.000) 20.496 7.598 ( 4.270 7.396 0.000) 8.540 7.814 ( 3.531 6.115 0.000) 7.061 7.843 ( 5.397 9.348 0.000) 10.794 8.355 ( 7.755 13.433 0.000) 15.511 8.454 ( 1.710 2.961 0.000) 3.419 13.268 ( -7.460 -12.921 0.000) 14.920 13.563 ( -10.508 -18.200 0.000) 21.015 13.928 ( -12.389 -21.459 0.000) 24.779 14.097 ( -13.118 -22.721 0.000) 26.236 14.785 ( -10.717 -18.562 0.000) 21.433 15.125 ( -13.130 -22.743 0.000) 26.261 17.434 ( 2.528 4.379 0.000) 5.057 17.571 ( 1.822 3.155 0.000) 3.643 19.775 ( 7.567 13.107 0.000) 15.134 19.793 ( 3.827 6.629 0.000) 7.654 20.226 ( 0.561 0.972 0.000) 1.122 20.456 ( -4.175 -7.232 0.000) 8.350 ======================= Grid point 54 (24/90) ======================= q-point: ( 0.25 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.816 ( 9.418 13.594 0.000) 16.538 4.194 ( 11.838 18.830 0.000) 22.242 4.353 ( 9.288 33.976 0.000) 35.223 4.535 ( 11.617 16.801 0.000) 20.426 5.001 ( 4.725 4.825 0.000) 6.753 5.421 ( 4.117 -0.051 0.000) 4.117 5.949 ( 7.325 14.619 0.000) 16.351 6.332 ( 7.593 20.474 0.000) 21.837 7.188 ( 1.019 3.995 0.000) 4.123 7.261 ( 2.586 8.646 0.000) 9.025 7.481 ( 5.916 7.970 0.000) 9.926 7.662 ( 5.390 6.203 0.000) 8.218 7.699 ( 0.582 5.152 0.000) 5.185 7.716 ( 3.642 6.297 0.000) 7.274 8.033 ( 7.939 15.275 0.000) 17.215 8.140 ( 12.474 9.446 0.000) 15.647 8.449 ( -1.822 7.359 0.000) 7.581 8.685 ( 17.111 -1.782 0.000) 17.203 13.066 ( -3.785 -7.523 0.000) 8.422 13.282 ( -5.811 -9.337 0.000) 10.998 13.478 ( -14.492 -19.803 0.000) 24.539 13.604 ( -16.402 -22.514 0.000) 27.855 14.394 ( -12.077 -19.167 0.000) 22.655 14.671 ( -13.016 -21.668 0.000) 25.277 17.551 ( 4.120 6.421 0.000) 7.629 17.655 ( 2.694 5.141 0.000) 5.805 19.828 ( -4.637 9.763 0.000) 10.809 20.065 ( 11.824 3.422 0.000) 12.309 20.170 ( -7.898 1.518 0.000) 8.043 20.361 ( 3.374 -10.198 0.000) 10.741 ======================= Grid point 55 (25/90) ======================= q-point: ( 0.31 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.081 ( 6.775 10.209 0.000) 12.252 4.520 ( 6.760 13.120 0.000) 14.759 4.707 ( 2.788 20.435 0.000) 20.625 4.913 ( 2.778 24.188 0.000) 24.347 5.090 ( 3.354 -0.134 0.000) 3.357 5.491 ( 6.732 -1.186 0.000) 6.835 6.178 ( 3.541 11.461 0.000) 11.996 6.614 ( -0.756 23.462 0.000) 23.474 7.229 ( -1.481 5.047 0.000) 5.260 7.324 ( -2.921 6.714 0.000) 7.322 7.641 ( 4.535 2.172 0.000) 5.028 7.734 ( -1.614 4.939 0.000) 5.196 7.785 ( 4.329 1.509 0.000) 4.584 7.854 ( 2.998 8.357 0.000) 8.878 8.292 ( 6.979 8.660 0.000) 11.122 8.409 ( 9.517 4.902 0.000) 10.705 8.532 ( 5.773 2.199 0.000) 6.178 8.924 ( 16.079 -9.007 0.000) 18.430 12.963 ( -2.966 -7.757 0.000) 8.305 13.095 ( -7.202 -10.427 0.000) 12.673 13.127 ( -12.802 -19.112 0.000) 23.003 13.167 ( -1.219 -2.233 0.000) 2.544 14.002 ( -10.778 -17.774 0.000) 20.787 14.258 ( -10.064 -19.226 0.000) 21.700 17.685 ( 3.134 6.769 0.000) 7.459 17.753 ( 1.724 6.075 0.000) 6.315 19.835 ( -4.729 8.210 0.000) 9.475 20.038 ( -6.600 -0.584 0.000) 6.626 20.257 ( 7.614 1.152 0.000) 7.700 20.334 ( 3.608 -8.196 0.000) 8.955 ======================= Grid point 56 (26/90) ======================= q-point: ( 0.38 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.238 ( 1.189 6.275 0.000) 6.386 4.683 ( 0.090 7.672 0.000) 7.673 4.904 ( -3.705 19.797 0.000) 20.141 5.038 ( -3.807 6.321 0.000) 7.379 5.127 ( 2.628 -2.592 0.000) 3.691 5.630 ( 1.527 8.915 0.000) 9.045 6.297 ( -1.071 7.862 0.000) 7.935 6.764 ( -9.723 24.175 0.000) 26.057 7.245 ( -3.982 7.943 0.000) 8.885 7.321 ( -2.835 3.699 0.000) 4.660 7.688 ( 2.059 -2.386 0.000) 3.151 7.748 ( -2.538 5.077 0.000) 5.676 7.843 ( 2.504 -1.597 0.000) 2.970 7.958 ( -0.930 7.426 0.000) 7.484 8.435 ( 2.628 2.781 0.000) 3.826 8.556 ( 4.395 -0.179 0.000) 4.399 8.647 ( 7.167 -4.859 0.000) 8.659 9.052 ( 12.307 -14.890 0.000) 19.317 12.777 ( -1.848 -9.461 0.000) 9.640 12.828 ( -2.074 -12.455 0.000) 12.626 13.065 ( 2.306 0.194 0.000) 2.314 13.166 ( 0.152 1.711 0.000) 1.718 13.709 ( -2.967 -13.102 0.000) 13.434 13.978 ( -1.131 -14.335 0.000) 14.379 17.775 ( -0.255 5.314 0.000) 5.320 17.821 ( -1.039 5.498 0.000) 5.595 19.833 ( -4.666 7.978 0.000) 9.242 19.951 ( -2.667 -0.044 0.000) 2.667 20.319 ( 3.513 -6.909 0.000) 7.750 20.353 ( 3.413 -1.172 0.000) 3.608 ======================= Grid point 70 (27/90) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.074 ( 6.771 11.728 0.000) 13.542 4.528 ( 8.121 14.067 0.000) 16.243 4.735 ( 6.886 11.927 0.000) 13.772 5.057 ( 0.652 1.130 0.000) 1.305 5.128 ( 18.781 32.529 0.000) 37.561 5.371 ( -1.973 -3.417 0.000) 3.945 6.207 ( 6.128 10.614 0.000) 12.256 6.743 ( 11.199 19.398 0.000) 22.398 7.261 ( 1.921 3.327 0.000) 3.842 7.408 ( 3.158 5.469 0.000) 6.315 7.610 ( 2.433 4.215 0.000) 4.867 7.750 ( 1.591 2.756 0.000) 3.182 7.778 ( 1.735 3.005 0.000) 3.470 7.871 ( 4.909 8.503 0.000) 9.819 8.289 ( 5.558 9.627 0.000) 11.117 8.330 ( 5.250 9.092 0.000) 10.499 8.563 ( 1.139 1.973 0.000) 2.279 8.645 ( 0.056 0.097 0.000) 0.112 12.948 ( -3.599 -6.234 0.000) 7.198 13.108 ( -8.091 -14.013 0.000) 16.181 13.143 ( -12.778 -22.132 0.000) 25.556 13.167 ( -1.330 -2.304 0.000) 2.660 14.006 ( -10.961 -18.984 0.000) 21.921 14.248 ( -11.600 -20.091 0.000) 23.199 17.692 ( 4.116 7.130 0.000) 8.233 17.769 ( 3.383 5.860 0.000) 6.767 19.950 ( 1.751 3.032 0.000) 3.501 20.154 ( -3.776 -6.540 0.000) 7.552 20.165 ( 3.454 5.982 0.000) 6.908 20.200 ( -1.087 -1.883 0.000) 2.174 ======================= Grid point 71 (28/90) ======================= q-point: ( 0.31 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.270 ( 3.688 8.277 0.000) 9.062 4.744 ( 3.036 9.088 0.000) 9.582 4.942 ( 5.390 8.258 0.000) 9.861 5.062 ( 1.159 -2.475 0.000) 2.733 5.257 ( -6.661 1.011 0.000) 6.737 5.720 ( 10.434 26.519 0.000) 28.498 6.367 ( 1.975 7.263 0.000) 7.527 7.074 ( 2.324 21.213 0.000) 21.339 7.323 ( 0.895 4.554 0.000) 4.641 7.466 ( -3.887 6.755 0.000) 7.793 7.641 ( 0.389 -1.919 0.000) 1.958 7.782 ( 1.822 -1.803 0.000) 2.563 7.824 ( -0.379 3.900 0.000) 3.918 8.025 ( 2.418 7.944 0.000) 8.304 8.426 ( 2.393 4.656 0.000) 5.235 8.479 ( 4.737 2.156 0.000) 5.204 8.534 ( -1.103 -1.971 0.000) 2.259 8.699 ( 10.303 -12.411 0.000) 16.130 12.733 ( -5.433 -11.724 0.000) 12.921 12.765 ( -7.223 -15.816 0.000) 17.387 13.036 ( 2.055 1.910 0.000) 2.806 13.182 ( 1.484 3.658 0.000) 3.948 13.656 ( -7.883 -16.290 0.000) 18.097 13.888 ( -7.172 -17.340 0.000) 18.765 17.815 ( 2.082 5.623 0.000) 5.996 17.872 ( 1.521 5.284 0.000) 5.499 19.987 ( -2.817 7.049 0.000) 7.591 20.023 ( -5.269 -0.614 0.000) 5.305 20.189 ( 3.112 -6.074 0.000) 6.825 20.267 ( 4.441 -0.466 0.000) 4.465 ======================= Grid point 72 (29/90) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.348 ( -2.490 4.313 0.000) 4.980 4.815 ( -3.155 5.464 0.000) 6.309 5.058 ( 2.304 -3.990 0.000) 4.607 5.061 ( -1.363 2.360 0.000) 2.725 5.174 ( -1.974 3.419 0.000) 3.947 5.960 ( -10.990 19.036 0.000) 21.981 6.421 ( -2.505 4.339 0.000) 5.010 7.205 ( -10.313 17.862 0.000) 20.626 7.394 ( -2.753 4.769 0.000) 5.506 7.420 ( -4.694 8.130 0.000) 9.388 7.625 ( 1.979 -3.427 0.000) 3.957 7.788 ( 2.234 -3.870 0.000) 4.468 7.841 ( -2.170 3.758 0.000) 4.339 8.089 ( -2.985 5.171 0.000) 5.971 8.470 ( -0.576 0.998 0.000) 1.152 8.515 ( 3.881 -6.721 0.000) 7.761 8.531 ( 1.080 -1.870 0.000) 2.159 8.726 ( 9.305 -16.116 0.000) 18.609 12.617 ( 4.544 -7.871 0.000) 9.089 12.621 ( 3.280 -5.682 0.000) 6.560 13.092 ( -1.341 2.322 0.000) 2.681 13.234 ( -2.699 4.675 0.000) 5.398 13.477 ( 5.489 -9.508 0.000) 10.979 13.716 ( 6.495 -11.250 0.000) 12.990 17.863 ( -1.826 3.163 0.000) 3.652 17.914 ( -1.978 3.426 0.000) 3.955 19.973 ( -1.352 2.341 0.000) 2.703 19.998 ( -4.669 8.087 0.000) 9.338 20.185 ( 3.638 -6.300 0.000) 7.275 20.303 ( 2.181 -3.777 0.000) 4.362 ======================= Grid point 88 (30/90) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.394 ( 2.011 3.483 0.000) 4.021 4.886 ( 2.920 5.058 0.000) 5.840 4.999 ( -1.954 -3.384 0.000) 3.908 5.082 ( 3.281 5.683 0.000) 6.562 5.200 ( -2.444 -4.233 0.000) 4.887 6.183 ( 8.268 14.321 0.000) 16.537 6.465 ( 1.417 2.454 0.000) 2.833 7.415 ( 2.776 4.808 0.000) 5.552 7.424 ( 6.926 11.997 0.000) 13.852 7.542 ( -1.108 -1.919 0.000) 2.216 7.603 ( 0.258 0.446 0.000) 0.515 7.714 ( -2.532 -4.385 0.000) 5.064 7.882 ( 0.914 1.583 0.000) 1.828 8.145 ( 1.953 3.382 0.000) 3.906 8.464 ( -2.557 -4.429 0.000) 5.114 8.484 ( 0.806 1.395 0.000) 1.611 8.501 ( -2.695 -4.669 0.000) 5.391 8.502 ( 0.182 0.314 0.000) 0.363 12.535 ( -3.605 -6.245 0.000) 7.211 12.562 ( -2.659 -4.605 0.000) 5.317 13.129 ( 3.913 6.777 0.000) 7.825 13.306 ( 4.642 8.039 0.000) 9.283 13.367 ( -6.804 -11.784 0.000) 13.607 13.578 ( -7.346 -12.723 0.000) 14.692 17.895 ( 1.236 2.141 0.000) 2.473 17.949 ( 1.207 2.091 0.000) 2.415 20.024 ( 0.404 0.700 0.000) 0.809 20.094 ( -1.839 -3.185 0.000) 3.677 20.113 ( 2.908 5.038 0.000) 5.817 20.233 ( -1.497 -2.593 0.000) 2.994 ======================= Grid point 271 (31/90) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.762 ( 0.000 0.000 37.688) 37.688 0.762 ( 0.000 -0.000 37.688) 37.688 1.342 ( 0.000 0.000 67.364) 67.364 1.995 ( 0.000 0.000 -20.924) 20.924 1.995 ( 0.000 0.000 -20.924) 20.924 3.749 ( 0.000 -0.000 -49.142) 49.142 4.277 ( 0.000 0.000 10.018) 10.018 4.277 ( 0.000 0.000 10.018) 10.018 4.674 ( 0.000 -0.000 -6.595) 6.595 4.674 ( 0.000 0.000 -6.595) 6.595 6.709 ( -0.000 0.000 35.482) 35.482 6.841 ( -0.000 0.000 1.553) 1.553 6.841 ( -0.000 0.000 1.553) 1.553 6.915 ( -0.000 0.000 -1.387) 1.387 6.915 ( 0.000 0.000 -1.387) 1.387 7.987 ( 0.000 0.000 -21.556) 21.556 10.222 ( 0.000 -0.000 6.935) 6.935 10.485 ( 0.000 -0.000 -4.086) 4.086 15.169 ( 0.000 -0.000 1.064) 1.064 15.169 ( -0.000 0.000 1.064) 1.064 15.223 ( -0.000 -0.000 -1.118) 1.118 15.223 ( 0.000 0.000 -1.118) 1.118 16.943 ( 0.000 0.000 0.580) 0.580 16.974 ( 0.000 -0.000 -0.665) 0.665 17.652 ( 0.000 0.000 1.209) 1.209 17.652 ( -0.000 0.000 1.209) 1.209 17.711 ( 0.000 0.000 -1.156) 1.156 17.711 ( 0.000 -0.000 -1.156) 1.156 18.819 ( -0.000 0.000 1.299) 1.299 18.882 ( 0.000 -0.000 -1.224) 1.224 ======================= Grid point 272 (32/90) ======================= q-point: ( 0.06 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 272 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.001 ( 18.068 10.432 27.465) 34.491 1.060 ( 23.538 13.590 26.205) 37.755 1.919 ( 41.175 23.773 44.007) 64.786 2.064 ( 5.851 3.378 -19.319) 20.466 2.208 ( 16.721 9.654 -22.503) 29.651 3.628 ( -3.521 -2.033 -24.333) 24.670 4.312 ( 3.083 1.780 9.577) 10.217 4.672 ( 27.091 15.641 -7.512) 32.172 4.693 ( 1.754 1.013 -6.333) 6.649 4.874 ( 16.628 9.600 -6.219) 20.183 6.735 ( 2.463 1.422 32.645) 32.769 6.853 ( 0.969 0.560 1.371) 1.770 6.918 ( 0.274 0.158 -1.241) 1.280 7.007 ( 7.632 4.407 -0.477) 8.826 7.067 ( 13.860 8.002 -9.624) 18.675 7.901 ( -7.030 -4.059 -18.160) 19.892 9.018 ( -44.573 -25.734 49.287) 71.262 9.934 ( -38.667 -22.324 -8.055) 45.369 15.135 ( -2.981 -1.721 1.238) 3.658 15.199 ( -2.234 -1.290 -1.306) 2.892 15.453 ( 12.708 7.337 0.551) 14.684 15.476 ( -7.893 -4.557 -0.338) 9.120 16.936 ( -15.377 -8.878 4.168) 18.238 17.084 ( -32.641 -18.845 -2.543) 37.776 17.300 ( 22.398 12.932 5.420) 26.425 17.619 ( -2.694 -1.555 1.335) 3.385 17.685 ( -2.215 -1.279 -1.269) 2.855 17.728 ( 25.942 14.978 -14.678) 33.358 19.274 ( 22.710 13.111 1.950) 26.295 19.817 ( 40.183 23.200 -40.789) 61.779 ======================= Grid point 273 (33/90) ======================= q-point: ( 0.12 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 272 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.495 ( 23.259 13.429 16.314) 31.424 1.705 ( 30.222 17.449 14.354) 37.735 2.262 ( 11.157 6.442 -15.482) 20.142 2.666 ( 21.001 12.125 -27.037) 36.319 2.998 ( 49.243 28.431 22.522) 61.159 3.714 ( 11.309 6.529 0.889) 13.088 4.425 ( 6.757 3.901 8.440) 11.494 4.765 ( 4.624 2.670 -5.655) 7.777 5.379 ( 32.355 18.680 -13.783) 39.821 5.398 ( 27.276 15.748 -5.804) 32.026 6.839 ( 6.807 3.930 25.443) 26.629 6.886 ( 1.898 1.096 0.852) 2.352 6.927 ( 0.566 0.327 -0.810) 1.040 7.230 ( 9.688 5.593 -0.024) 11.187 7.341 ( 9.473 5.469 -7.208) 13.100 7.736 ( -4.636 -2.677 -10.371) 11.671 8.441 ( -12.150 -7.015 19.629) 24.127 9.037 ( -35.146 -20.292 -7.459) 41.263 14.995 ( -26.608 -15.362 10.263) 32.393 15.022 ( -7.110 -4.105 1.670) 8.378 15.108 ( -6.002 -3.465 -1.777) 7.155 15.496 ( -12.393 -7.155 -11.723) 18.499 16.195 ( -32.615 -18.830 10.210) 39.020 16.572 ( -16.240 -9.376 -6.419) 19.821 17.539 ( -3.894 -2.248 1.621) 4.780 17.617 ( -3.305 -1.908 -1.515) 4.106 18.113 ( 35.799 20.668 5.282) 41.673 18.389 ( 28.905 16.688 -5.383) 33.807 19.726 ( 15.602 9.008 6.784) 19.251 20.391 ( 14.503 8.374 -24.369) 29.569 ======================= Grid point 274 (34/90) ======================= q-point: ( 0.19 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 272 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.046 ( 23.871 13.782 10.107) 29.358 2.412 ( 30.196 17.433 9.521) 36.143 2.572 ( 15.345 8.860 -11.339) 21.037 3.139 ( 19.873 11.474 -25.518) 34.318 4.088 ( 29.000 16.743 14.856) 36.634 4.151 ( 39.186 22.624 10.353) 46.418 4.626 ( 10.552 6.092 7.046) 14.075 4.915 ( 8.377 4.836 -4.830) 10.812 6.076 ( 29.794 17.201 -7.159) 35.140 6.117 ( 30.487 17.602 -14.177) 37.951 6.939 ( 2.586 1.493 0.065) 2.987 6.944 ( 0.876 0.506 -0.115) 1.019 7.060 ( 12.218 7.054 16.784) 21.926 7.304 ( -1.493 -0.862 1.211) 2.107 7.615 ( 13.932 8.044 -1.477) 16.155 7.729 ( 1.829 1.056 -3.206) 3.839 8.300 ( -0.908 -0.524 0.695) 1.258 8.369 ( -21.835 -12.606 -1.523) 25.259 14.371 ( -25.979 -14.999 9.113) 31.352 14.794 ( -12.748 -7.360 2.129) 14.874 14.894 ( -33.015 -19.061 -14.024) 40.620 14.904 ( -11.907 -6.875 -2.272) 13.936 15.704 ( -14.457 -8.347 13.103) 21.222 16.176 ( -18.151 -10.479 -7.982) 22.427 17.458 ( -2.736 -1.580 1.850) 3.661 17.547 ( -2.490 -1.438 -1.706) 3.343 18.757 ( 20.660 11.928 5.323) 24.443 19.054 ( 26.221 15.139 -7.147) 31.109 20.009 ( 9.404 5.430 11.786) 16.026 20.619 ( 6.271 3.621 -13.678) 15.476 ======================= Grid point 275 (35/90) ======================= q-point: ( 0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 272 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.588 ( 22.647 13.075 6.868) 27.038 2.960 ( 17.714 10.227 -8.205) 22.038 3.085 ( 27.564 15.914 7.428) 32.684 3.601 ( 20.105 11.608 -17.388) 29.005 4.597 ( 20.081 11.594 20.306) 30.822 4.904 ( 13.171 7.604 5.798) 16.276 5.122 ( 36.152 20.872 -4.393) 41.975 5.148 ( 11.516 6.648 -4.153) 13.930 6.700 ( 22.554 13.021 -10.274) 27.996 6.769 ( 25.226 14.564 -11.998) 31.503 6.963 ( 0.821 0.474 0.844) 1.269 7.007 ( 3.080 1.778 -0.922) 3.674 7.324 ( 6.143 3.547 10.642) 12.790 7.377 ( 13.845 7.993 10.003) 18.858 7.712 ( -3.522 -2.033 1.173) 4.232 7.877 ( 3.286 1.897 -6.161) 7.235 8.095 ( 3.680 2.125 6.749) 7.976 8.417 ( 10.541 6.086 -6.125) 13.626 13.825 ( -20.654 -11.925 6.243) 24.653 14.174 ( -27.628 -15.951 -8.200) 32.939 14.430 ( -18.448 -10.651 2.361) 21.432 14.551 ( -18.355 -10.597 -2.491) 21.340 15.366 ( -15.535 -8.969 8.378) 19.798 15.731 ( -20.132 -11.623 -6.715) 24.197 17.425 ( 0.031 0.018 1.821) 1.821 17.513 ( -0.347 -0.200 -1.685) 1.732 19.139 ( 13.002 7.507 5.902) 16.132 19.531 ( 14.874 8.587 -12.530) 21.260 20.187 ( 6.333 3.657 14.831) 16.536 20.705 ( 1.426 0.823 -8.656) 8.811 ======================= Grid point 276 (36/90) ======================= q-point: ( 0.31 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 272 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.083 ( 19.840 11.455 5.356) 23.527 3.373 ( 17.477 10.090 -6.346) 21.155 3.677 ( 23.191 13.389 6.537) 27.565 4.066 ( 19.830 11.449 -11.073) 25.435 4.990 ( 13.266 7.659 17.391) 23.175 5.219 ( 13.595 7.849 4.858) 16.433 5.433 ( 12.610 7.281 -3.798) 15.048 5.708 ( 13.167 7.602 -14.047) 20.700 6.979 ( 0.530 0.306 1.992) 2.083 7.078 ( 2.953 1.705 -1.967) 3.937 7.144 ( 18.010 10.398 -2.791) 20.982 7.254 ( 16.759 9.676 -8.445) 21.114 7.595 ( 4.096 2.365 4.996) 6.879 7.622 ( 3.961 2.287 2.986) 5.463 7.661 ( 13.981 8.072 8.735) 18.356 7.962 ( 8.173 4.719 -4.944) 10.654 8.338 ( 12.580 7.263 8.904) 17.038 8.761 ( 17.719 10.230 -7.721) 21.869 13.426 ( -13.577 -7.839 3.871) 16.149 13.639 ( -18.358 -10.599 -4.803) 21.735 13.960 ( -21.440 -12.378 2.262) 24.860 14.074 ( -22.043 -12.727 -2.325) 25.559 14.977 ( -17.908 -10.339 5.954) 21.518 15.252 ( -20.858 -12.043 -5.233) 24.647 17.456 ( 2.484 1.434 1.468) 3.222 17.528 ( 1.489 0.859 -1.386) 2.208 19.378 ( 7.901 4.561 5.657) 10.735 19.767 ( 6.212 3.587 -12.941) 14.796 20.312 ( 4.533 2.617 12.850) 13.876 20.697 ( -1.799 -1.038 -5.572) 5.947 ======================= Grid point 277 (37/90) ======================= q-point: ( 0.38 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 272 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.493 ( 15.118 8.729 4.776) 18.099 3.745 ( 14.120 8.152 -5.403) 17.176 4.148 ( 17.254 9.961 6.522) 20.963 4.505 ( 17.657 10.194 -8.643) 22.145 5.209 ( 5.956 3.438 12.425) 14.201 5.515 ( 11.517 6.650 4.212) 13.950 5.712 ( 11.038 6.373 -3.764) 13.290 5.796 ( -2.880 -1.663 -12.791) 13.216 6.985 ( -0.019 -0.011 3.227) 3.227 7.139 ( 2.246 1.297 -2.962) 3.937 7.493 ( 8.469 4.890 -0.182) 9.781 7.578 ( 12.103 6.987 -1.362) 14.041 7.610 ( 2.776 1.603 1.201) 3.423 7.725 ( 4.287 2.475 -0.491) 4.974 8.061 ( 15.913 9.187 3.433) 18.693 8.218 ( 12.530 7.234 -4.561) 15.170 8.652 ( 14.139 8.163 13.504) 21.188 9.165 ( 15.923 9.193 -8.621) 20.307 13.200 ( -5.985 -3.455 2.224) 7.260 13.321 ( -9.286 -5.361 -2.715) 11.060 13.475 ( -19.468 -11.240 1.951) 22.564 13.572 ( -20.263 -11.699 -1.941) 23.478 14.553 ( -18.093 -10.446 4.898) 21.458 14.783 ( -19.094 -11.024 -4.381) 22.479 17.527 ( 3.268 1.887 0.904) 3.881 17.571 ( 2.039 1.177 -0.875) 2.511 19.517 ( 4.317 2.493 5.109) 7.138 19.853 ( 1.796 1.037 -9.992) 10.205 20.397 ( 2.801 1.617 8.036) 8.662 20.637 ( -3.019 -1.743 -3.229) 4.751 ======================= Grid point 278 (38/90) ======================= q-point: ( 0.44 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 272 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.768 ( 8.304 4.794 4.585) 10.629 4.005 ( 7.897 4.559 -4.949) 10.375 4.463 ( 9.543 5.510 7.251) 13.192 4.864 ( 12.618 7.285 -9.371) 17.323 5.290 ( 1.652 0.954 8.036) 8.260 5.670 ( -6.595 -3.807 -8.170) 11.168 5.733 ( 6.867 3.964 3.806) 8.795 5.922 ( 6.634 3.830 -3.879) 8.587 6.980 ( -0.369 -0.213 4.298) 4.319 7.179 ( 1.159 0.669 -3.761) 3.992 7.588 ( 1.958 1.131 3.827) 4.445 7.686 ( 2.567 1.482 -1.474) 3.310 7.765 ( 4.481 2.587 0.793) 5.235 7.831 ( 3.725 2.151 -3.556) 5.581 8.356 ( 9.044 5.222 1.976) 10.629 8.485 ( 9.087 5.246 -4.435) 11.392 8.948 ( 10.191 5.884 13.663) 18.032 9.459 ( 8.900 5.139 -8.514) 13.345 13.102 ( -11.790 -6.807 1.664) 13.716 13.138 ( -0.005 -0.003 0.974) 0.974 13.184 ( -12.279 -7.089 -1.607) 14.269 13.192 ( -2.476 -1.430 -1.283) 3.134 14.176 ( -13.292 -7.674 4.865) 16.101 14.403 ( -12.703 -7.334 -4.287) 15.282 17.593 ( 2.209 1.275 0.387) 2.580 17.613 ( 1.362 0.786 -0.382) 1.618 19.586 ( 1.853 1.070 4.604) 5.077 19.872 ( 0.221 0.128 -7.578) 7.582 20.444 ( 1.288 0.744 4.379) 4.624 20.574 ( -2.179 -1.258 -1.561) 2.961 ======================= Grid point 279 (39/90) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.866 ( 0.000 0.000 4.536) 4.536 4.098 ( 0.000 0.000 -4.803) 4.803 4.576 ( 0.000 0.000 7.830) 7.830 5.030 ( 0.000 0.000 -11.058) 11.058 5.308 ( 0.000 0.000 5.889) 5.889 5.568 ( 0.000 0.000 -4.957) 4.957 5.816 ( 0.000 0.000 3.653) 3.653 6.002 ( 0.000 0.000 -3.941) 3.941 6.974 ( 0.000 0.000 4.755) 4.755 7.192 ( 0.000 0.000 -4.093) 4.093 7.611 ( 0.000 0.000 4.341) 4.341 7.716 ( 0.000 0.000 -1.664) 1.664 7.816 ( 0.000 0.000 0.847) 0.847 7.873 ( 0.000 0.000 -3.494) 3.494 8.463 ( 0.000 0.000 1.862) 1.862 8.595 ( 0.000 0.000 -4.213) 4.213 9.074 ( 0.000 0.000 12.702) 12.702 9.564 ( 0.000 0.000 -8.267) 8.267 12.961 ( 0.000 0.000 1.556) 1.556 13.037 ( 0.000 0.000 -1.485) 1.485 13.151 ( 0.000 0.000 0.265) 0.265 13.171 ( 0.000 0.000 -0.643) 0.643 14.006 ( 0.000 0.000 5.219) 5.219 14.246 ( 0.000 0.000 -4.465) 4.465 17.620 ( 0.000 0.000 0.178) 0.178 17.629 ( 0.000 0.000 -0.177) 0.177 19.607 ( 0.000 0.000 4.395) 4.395 19.874 ( 0.000 0.000 -6.766) 6.766 20.459 ( 0.000 0.000 3.121) 3.121 20.547 ( 0.000 0.000 -0.931) 0.931 ======================= Grid point 289 (40/90) ======================= q-point: ( 0.06 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 272 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.376 ( 14.086 24.398 18.227) 33.554 1.513 ( 16.823 29.137 16.229) 37.354 2.203 ( 5.921 10.255 -16.236) 20.096 2.530 ( 11.800 20.438 -26.201) 35.263 2.685 ( 27.563 47.740 27.751) 61.717 3.654 ( 4.115 7.128 -5.295) 9.787 4.399 ( 3.775 6.539 8.503) 11.371 4.745 ( 2.450 4.244 -5.788) 7.584 5.171 ( 18.104 31.357 -12.931) 38.448 5.229 ( 14.298 24.764 -5.891) 29.196 6.792 ( 2.570 4.451 24.646) 25.176 6.887 ( 1.639 2.840 4.136) 5.278 6.923 ( 0.241 0.417 -0.980) 1.092 7.172 ( 6.631 11.486 0.542) 13.274 7.273 ( 5.613 9.722 -9.742) 14.864 7.770 ( -4.045 -7.006 -12.215) 14.651 8.530 ( -9.884 -17.119 27.113) 33.554 9.264 ( -21.910 -37.950 -8.394) 44.617 15.057 ( -4.382 -7.589 2.317) 9.065 15.144 ( -2.591 -4.488 -1.664) 5.443 15.162 ( -13.279 -23.000 8.537) 27.897 15.545 ( -2.409 -4.173 -7.243) 8.699 16.418 ( -21.978 -38.066 5.606) 44.311 16.663 ( -9.473 -16.407 -4.482) 19.468 17.550 ( -1.857 -3.216 1.643) 4.061 17.629 ( -1.835 -3.179 -1.526) 3.975 17.910 ( 22.589 39.126 5.282) 45.486 18.207 ( 15.951 27.629 -6.084) 32.478 19.641 ( 10.922 18.917 4.439) 22.290 20.271 ( 9.938 17.213 -28.735) 34.939 ======================= Grid point 290 (41/90) ======================= q-point: ( 0.12 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.907 ( 16.787 26.031 10.793) 32.801 2.154 ( 23.577 26.040 10.177) 36.573 2.464 ( 10.279 13.297 -11.819) 20.546 2.961 ( 15.605 16.500 -27.680) 35.805 3.711 ( 37.112 40.335 13.881) 56.541 3.943 ( 14.550 16.331 13.091) 25.491 4.571 ( 6.364 10.236 7.215) 14.048 4.868 ( 4.973 7.544 -4.977) 10.316 5.817 ( 22.931 25.079 -6.315) 34.564 5.849 ( 24.484 26.846 -14.625) 39.167 6.899 ( 3.911 2.944 4.477) 6.634 6.934 ( 0.602 0.448 -0.353) 0.830 6.993 ( 5.628 8.729 15.738) 18.856 7.350 ( -1.850 3.551 -1.702) 4.351 7.469 ( 12.114 8.936 -0.649) 15.067 7.709 ( 1.176 0.697 -6.464) 6.607 8.316 ( -3.485 -4.561 6.170) 8.427 8.568 ( -20.484 -23.896 -3.953) 31.721 14.579 ( -20.023 -24.176 9.933) 32.925 14.905 ( -8.473 -8.076 1.984) 11.872 15.003 ( -7.383 -7.318 -2.317) 10.651 15.154 ( -23.017 -27.003 -16.080) 38.955 15.827 ( -13.090 -15.602 14.824) 25.190 16.307 ( -12.681 -16.280 -7.690) 22.022 17.473 ( -2.177 -3.617 1.895) 4.627 17.564 ( -1.915 -2.805 -1.744) 3.817 18.643 ( 15.743 28.776 3.599) 32.998 18.789 ( 24.292 21.284 -2.078) 32.364 19.955 ( 7.054 11.833 7.595) 15.731 20.517 ( 7.554 3.804 -15.938) 18.043 ======================= Grid point 291 (42/90) ======================= q-point: ( 0.19 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.460 ( 16.132 26.433 6.257) 31.592 2.806 ( 17.439 17.174 -2.708) 24.625 2.832 ( 20.537 20.521 2.342) 29.127 3.401 ( 17.322 14.539 -20.869) 30.773 4.405 ( 17.891 17.167 20.088) 31.911 4.722 ( 34.378 28.009 2.538) 44.416 4.830 ( 11.006 15.435 5.240) 19.668 5.070 ( 7.804 10.414 -4.189) 13.671 6.464 ( 22.815 20.399 -9.322) 31.993 6.514 ( 23.600 21.076 -13.141) 34.261 6.956 ( 1.214 1.289 0.829) 1.955 6.981 ( 2.708 2.926 -0.461) 4.014 7.254 ( 11.164 11.607 12.340) 20.288 7.325 ( -1.220 3.115 5.358) 6.316 7.739 ( -0.305 0.649 -0.170) 0.737 7.790 ( 11.475 8.507 -2.852) 14.566 8.114 ( -9.264 -10.866 3.008) 14.593 8.314 ( 5.243 1.562 -4.628) 7.166 14.014 ( -18.744 -19.394 7.396) 27.967 14.433 ( -25.273 -25.374 -10.203) 37.237 14.611 ( -14.464 -11.126 2.276) 18.389 14.729 ( -14.017 -10.722 -2.506) 17.825 15.495 ( -11.800 -12.469 9.836) 19.786 15.895 ( -15.384 -16.996 -7.075) 23.991 17.420 ( -0.442 -1.704 2.031) 2.688 17.518 ( -0.831 -1.120 -1.876) 2.338 19.075 ( 9.057 18.338 4.846) 21.019 19.363 ( 18.226 14.785 -7.655) 24.686 20.137 ( 4.179 6.282 11.272) 13.564 20.634 ( 5.152 -2.018 -9.679) 11.149 ======================= Grid point 292 (43/90) ======================= q-point: ( 0.25 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.986 ( 13.828 25.761 3.640) 29.463 3.215 ( 14.913 14.783 -5.394) 21.680 3.446 ( 22.193 19.580 6.523) 30.306 3.856 ( 18.471 13.637 -13.003) 26.386 4.842 ( 14.337 11.956 19.056) 26.676 5.117 ( 10.517 12.723 4.603) 17.137 5.339 ( 9.729 12.265 -3.426) 16.026 5.516 ( 22.428 17.690 -9.584) 30.129 6.940 ( 12.284 8.692 -3.245) 15.394 7.020 ( 3.751 7.416 -2.751) 8.754 7.043 ( 8.903 6.717 -3.926) 11.823 7.083 ( 12.205 11.656 -8.392) 18.848 7.469 ( 11.465 10.125 11.281) 19.006 7.549 ( 8.943 8.126 6.495) 13.718 7.676 ( -4.649 -0.430 3.116) 5.613 7.903 ( 3.160 2.585 -3.721) 5.523 8.188 ( 11.959 6.013 5.671) 14.538 8.537 ( 16.092 5.409 -6.802) 18.289 13.560 ( -13.986 -13.825 4.823) 20.249 13.826 ( -19.005 -17.843 -6.035) 26.758 14.188 ( -19.360 -13.604 2.318) 23.775 14.308 ( -19.734 -13.768 -2.527) 24.195 15.136 ( -14.389 -13.886 6.703) 21.090 15.438 ( -17.244 -17.204 -5.629) 25.000 17.429 ( 1.987 0.748 1.820) 2.797 17.517 ( 0.899 0.873 -1.707) 2.118 19.350 ( 5.002 12.692 5.203) 14.600 19.707 ( 8.284 8.683 -11.870) 16.880 20.248 ( 4.379 1.944 12.954) 13.812 20.662 ( 2.253 -4.854 -6.372) 8.321 ======================= Grid point 293 (44/90) ======================= q-point: ( 0.31 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.444 ( 9.884 23.625 2.173) 25.701 3.607 ( 13.587 12.833 -4.081) 19.130 3.975 ( 17.703 16.178 6.428) 24.828 4.305 ( 17.909 12.228 -8.402) 23.257 5.125 ( 8.289 5.326 14.484) 17.518 5.411 ( 9.692 9.312 3.005) 13.772 5.634 ( 9.111 12.598 -2.751) 15.789 5.838 ( 2.370 7.424 -12.914) 15.083 7.020 ( -1.464 3.850 1.990) 4.575 7.124 ( 1.981 2.923 -2.078) 4.097 7.361 ( 14.784 10.314 -0.869) 18.047 7.449 ( 11.846 9.524 -5.646) 16.215 7.610 ( -0.591 1.843 2.897) 3.484 7.685 ( 3.702 3.081 1.588) 5.071 7.885 ( 15.761 12.140 5.695) 20.694 8.092 ( 10.341 7.857 -3.725) 13.511 8.471 ( 14.109 5.867 10.563) 18.575 8.923 ( 19.759 5.417 -7.944) 21.975 13.260 ( -7.601 -8.328 2.961) 11.658 13.422 ( -11.154 -10.532 -3.602) 15.757 13.696 ( -20.180 -13.973 2.038) 24.629 13.800 ( -20.993 -14.690 -2.167) 25.714 14.725 ( -15.985 -14.565 5.144) 22.229 14.964 ( -17.355 -16.421 -4.517) 24.316 17.495 ( 3.217 2.711 1.305) 4.404 17.559 ( 1.709 2.464 -1.259) 3.252 19.514 ( 1.989 8.412 4.930) 9.951 19.851 ( 1.525 4.515 -10.847) 11.848 20.337 ( 4.744 -0.159 9.885) 10.965 20.626 ( 0.112 -5.687 -3.985) 6.945 ======================= Grid point 294 (45/90) ======================= q-point: ( 0.38 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.788 ( 4.199 19.823 1.395) 20.311 3.922 ( 9.305 9.205 -3.572) 13.568 4.372 ( 11.093 12.223 7.271) 18.037 4.705 ( 14.811 9.460 -7.067) 18.942 5.253 ( 3.555 0.961 9.824) 10.491 5.595 ( 4.896 -0.999 -1.599) 5.246 5.876 ( -2.206 11.917 -5.076) 13.139 5.889 ( 2.699 11.296 -3.470) 12.122 7.021 ( -2.443 3.492 3.144) 5.296 7.176 ( 0.899 2.302 -3.041) 3.918 7.579 ( 2.876 4.102 1.664) 5.278 7.663 ( 2.780 3.423 -0.095) 4.410 7.700 ( 7.235 4.831 -0.385) 8.708 7.782 ( 4.235 2.956 -2.035) 5.551 8.236 ( 11.940 7.899 2.363) 14.510 8.364 ( 11.199 6.862 -4.163) 13.778 8.782 ( 14.331 4.437 13.213) 19.991 9.275 ( 15.685 1.448 -8.197) 17.757 13.126 ( -1.365 -3.958 1.710) 4.522 13.218 ( -4.273 -4.823 -2.019) 6.753 13.252 ( -14.738 -10.564 1.533) 18.198 13.332 ( -15.847 -12.252 -1.679) 20.101 14.313 ( -14.290 -13.203 4.668) 20.008 14.530 ( -13.994 -13.866 -4.101) 20.122 17.580 ( 2.418 3.549 0.702) 4.352 17.615 ( 1.039 3.272 -0.701) 3.504 19.598 ( 0.129 5.264 4.465) 6.904 19.882 ( -0.713 1.607 -7.855) 8.049 20.405 ( 3.409 -0.549 5.360) 6.376 20.567 ( -0.426 -4.963 -2.061) 5.391 ======================= Grid point 295 (46/90) ======================= q-point: ( 0.44 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.974 ( -3.136 14.987 1.057) 15.348 4.097 ( 2.578 4.625 -3.453) 6.321 4.591 ( 2.408 7.200 8.541) 11.428 4.976 ( 7.364 3.466 -7.710) 11.211 5.292 ( 1.338 -0.678 6.563) 6.732 5.575 ( -1.452 -3.286 -5.127) 6.260 5.937 ( -5.373 14.246 0.404) 15.231 6.032 ( 0.454 6.929 -2.789) 7.483 7.012 ( -2.364 3.417 4.008) 5.773 7.201 ( -0.157 1.517 -3.638) 3.944 7.628 ( -0.346 2.780 4.018) 4.898 7.727 ( 0.638 2.454 -1.500) 2.946 7.801 ( 1.920 1.130 0.701) 2.335 7.858 ( 1.902 0.445 -3.448) 3.963 8.436 ( 4.518 2.636 1.837) 5.544 8.561 ( 4.970 2.136 -4.044) 6.754 9.004 ( 7.531 -0.534 12.297) 14.430 9.472 ( 8.078 -3.884 -7.840) 11.908 12.973 ( -4.712 -5.891 1.474) 7.686 13.047 ( -4.886 -6.525 -1.489) 8.286 13.132 ( 1.508 -0.788 0.501) 1.773 13.164 ( -0.042 -1.257 -0.948) 1.575 14.016 ( -5.628 -7.947 4.998) 10.946 14.245 ( -4.587 -8.184 -4.247) 10.298 17.637 ( 0.040 3.045 0.301) 3.060 17.652 ( -0.632 3.123 -0.312) 3.202 19.632 ( -1.056 3.350 4.098) 5.397 19.878 ( -0.518 0.372 -6.177) 6.210 20.442 ( 1.536 -0.825 2.840) 3.332 20.524 ( 0.660 -3.495 -0.892) 3.667 ======================= Grid point 306 (47/90) ======================= q-point: ( 0.12 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 272 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.475 ( 16.942 29.345 5.302) 34.297 2.712 ( 16.480 28.543 6.339) 33.563 2.780 ( 10.476 18.145 -6.247) 21.863 3.318 ( 10.964 18.990 -22.540) 31.447 4.336 ( 12.473 21.605 19.808) 31.854 4.543 ( 23.265 40.296 5.347) 46.836 4.823 ( 8.795 15.233 5.482) 18.425 5.060 ( 6.612 11.453 -4.085) 13.841 6.359 ( 15.885 27.513 -8.331) 32.844 6.408 ( 16.015 27.739 -14.117) 35.003 6.951 ( 0.934 1.618 0.990) 2.114 6.971 ( 2.343 4.059 -0.220) 4.692 7.218 ( 7.763 13.445 13.186) 20.369 7.368 ( 0.253 0.439 2.549) 2.599 7.715 ( 8.241 14.274 -0.925) 16.508 7.743 ( 1.011 1.751 -1.082) 2.293 8.146 ( -9.737 -16.865 1.395) 19.524 8.275 ( 0.418 0.723 -3.627) 3.722 14.080 ( -14.094 -24.411 7.837) 29.257 14.527 ( -18.616 -32.243 -11.097) 38.850 14.685 ( -8.133 -14.087 2.209) 16.416 14.802 ( -7.687 -13.315 -2.530) 15.582 15.533 ( -8.639 -14.964 10.421) 20.178 15.939 ( -11.555 -20.013 -6.966) 24.137 17.413 ( -1.124 -1.947 2.190) 3.139 17.519 ( -0.863 -1.495 -2.026) 2.662 19.149 ( 11.090 19.208 1.831) 22.255 19.222 ( 12.923 22.383 -1.055) 25.867 20.149 ( 4.050 7.015 6.941) 10.667 20.556 ( 0.316 0.547 -9.406) 9.427 ======================= Grid point 307 (48/90) ======================= q-point: ( 0.19 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.054 ( 13.938 31.567 0.845) 34.517 3.148 ( 12.055 18.059 -2.742) 21.885 3.305 ( 19.028 24.517 5.482) 31.515 3.719 ( 14.206 16.981 -14.842) 26.654 4.751 ( 12.039 16.175 19.814) 28.269 5.077 ( 9.880 13.952 3.735) 17.499 5.322 ( 8.580 14.922 -2.870) 17.450 5.352 ( 21.047 27.742 -3.697) 35.018 6.840 ( 12.054 15.280 -7.780) 20.960 6.926 ( 15.166 18.524 -10.388) 26.097 7.034 ( 4.204 7.654 -0.572) 8.751 7.061 ( 3.367 5.683 -2.305) 6.997 7.435 ( 4.287 8.057 9.353) 13.068 7.496 ( 8.047 11.064 7.098) 15.413 7.755 ( -2.587 2.040 2.103) 3.908 7.886 ( 0.192 -1.005 0.461) 1.123 8.065 ( 9.809 9.093 2.037) 13.530 8.355 ( 7.749 2.251 -6.218) 10.187 13.630 ( -12.519 -18.181 5.434) 22.733 13.930 ( -16.738 -23.658 -6.823) 29.773 14.336 ( -14.277 -16.480 2.317) 21.927 14.461 ( -14.394 -16.368 -2.774) 21.973 15.204 ( -11.251 -16.430 7.141) 21.155 15.513 ( -13.753 -20.635 -5.597) 25.422 17.406 ( 1.228 0.668 2.170) 2.582 17.511 ( 0.648 0.701 -2.041) 2.253 19.447 ( 2.699 17.996 2.840) 18.418 19.622 ( 12.913 10.562 -4.666) 17.322 20.235 ( 0.395 3.251 7.401) 8.093 20.552 ( 2.363 -5.721 -5.807) 8.488 ======================= Grid point 308 (49/90) ======================= q-point: ( 0.25 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.532 ( 11.595 17.306 -0.556) 20.839 3.577 ( 9.149 30.842 -2.685) 32.283 3.857 ( 17.587 21.031 5.514) 27.965 4.144 ( 15.854 15.001 -8.663) 23.483 5.047 ( 7.873 8.016 15.720) 19.323 5.347 ( 8.015 8.159 1.471) 11.532 5.633 ( 8.494 16.637 -0.824) 18.698 5.857 ( 9.863 17.797 -9.599) 22.498 7.082 ( 2.099 7.132 1.499) 7.584 7.121 ( 2.911 4.438 -0.386) 5.322 7.245 ( 9.868 11.618 -4.149) 15.798 7.357 ( 11.473 12.968 -8.538) 19.305 7.634 ( 2.390 3.526 2.673) 5.029 7.648 ( 4.452 4.451 2.397) 6.736 7.811 ( 6.254 13.497 7.923) 16.854 8.017 ( 8.380 8.412 1.468) 11.964 8.314 ( 9.305 6.389 3.335) 11.770 8.619 ( 18.584 2.445 -6.457) 19.825 13.296 ( -8.244 -11.979 3.577) 14.975 13.491 ( -11.325 -14.911 -4.297) 19.211 13.877 ( -18.079 -17.474 2.094) 25.230 13.989 ( -18.974 -18.156 -2.492) 26.379 14.817 ( -13.347 -17.618 5.312) 22.733 15.057 ( -14.791 -20.370 -4.434) 25.562 17.468 ( 3.296 3.344 1.762) 5.015 17.555 ( 2.028 2.992 -1.710) 3.999 19.616 ( -0.905 13.104 3.574) 13.613 19.869 ( 4.895 7.217 -8.481) 12.164 20.259 ( 2.024 -0.745 8.763) 9.025 20.526 ( 2.763 -8.306 -3.841) 9.560 ======================= Grid point 309 (50/90) ======================= q-point: ( 0.31 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.872 ( 9.166 13.767 0.442) 16.545 3.981 ( 3.128 27.473 -5.396) 28.172 4.321 ( 12.585 18.317 6.604) 23.184 4.555 ( 14.708 12.759 -5.108) 20.129 5.197 ( 4.150 1.946 11.276) 12.172 5.502 ( 5.214 -0.363 -1.796) 5.526 5.923 ( 5.496 15.642 0.423) 16.585 6.104 ( -0.852 19.243 -7.431) 20.646 7.122 ( -2.953 5.875 1.096) 6.666 7.196 ( 0.504 4.274 -1.770) 4.653 7.532 ( 8.464 6.563 -0.760) 10.737 7.621 ( 8.061 7.095 -4.413) 11.610 7.679 ( 0.404 4.833 2.908) 5.654 7.755 ( 3.244 4.218 0.363) 5.333 8.122 ( 11.215 11.050 3.510) 16.131 8.258 ( 9.065 8.219 -2.355) 12.461 8.566 ( 13.907 3.348 9.634) 17.246 8.966 ( 19.015 -1.211 -6.972) 20.289 13.108 ( -2.774 -6.538 2.360) 7.484 13.237 ( -5.124 -7.429 -2.862) 9.468 13.397 ( -16.520 -15.658 1.528) 22.813 13.480 ( -17.731 -17.289 -1.843) 24.833 14.402 ( -13.534 -17.242 4.491) 22.374 14.607 ( -13.671 -18.749 -3.795) 23.512 17.573 ( 3.410 5.119 1.147) 6.257 17.631 ( 1.928 4.700 -1.164) 5.212 19.692 ( -2.614 8.874 3.670) 9.952 19.938 ( -2.378 3.863 -7.472) 8.741 20.314 ( 5.413 -1.764 6.001) 8.271 20.486 ( 2.199 -7.826 -2.193) 8.419 ======================= Grid point 310 (51/90) ======================= q-point: ( 0.38 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.109 ( 4.079 9.660 0.524) 10.499 4.230 ( -2.986 21.869 -6.621) 23.044 4.641 ( 4.506 14.843 8.660) 17.766 4.877 ( 9.455 7.589 -3.706) 12.678 5.251 ( 2.176 -1.050 7.734) 8.102 5.539 ( 1.872 -2.999 -4.587) 5.791 6.122 ( 0.738 12.758 0.896) 12.811 6.242 ( -7.001 21.683 -4.201) 23.169 7.118 ( -4.017 5.962 2.112) 7.493 7.231 ( -0.661 3.185 -2.447) 4.071 7.660 ( 1.964 3.776 1.189) 4.419 7.731 ( 0.539 2.651 1.921) 3.318 7.780 ( 4.193 3.440 -2.736) 6.075 7.836 ( 1.207 2.952 -1.194) 3.406 8.370 ( 7.189 5.340 1.823) 9.140 8.477 ( 7.709 4.055 -3.281) 9.308 8.818 ( 12.209 -1.085 10.649) 16.237 9.219 ( 14.165 -6.925 -6.663) 17.117 12.995 ( -6.488 -10.171 1.575) 12.167 13.072 ( -8.234 -11.529 -1.427) 14.239 13.101 ( -1.882 -4.587 0.654) 5.001 13.151 ( -0.513 -2.197 -1.624) 2.779 14.035 ( -9.145 -14.147 4.534) 17.444 14.239 ( -7.990 -14.881 -3.715) 17.294 17.670 ( 1.216 5.327 0.613) 5.498 17.702 ( 0.111 5.252 -0.653) 5.294 19.716 ( -3.073 6.306 3.278) 7.744 19.910 ( -2.625 1.145 -4.789) 5.580 20.384 ( 3.900 -1.410 2.236) 4.711 20.452 ( 2.093 -6.210 -0.756) 6.596 ======================= Grid point 311 (52/90) ======================= q-point: ( 0.44 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 272 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.195 ( -3.002 5.199 0.441) 6.019 4.314 ( -9.785 16.948 -6.914) 20.755 4.758 ( -5.687 9.850 10.095) 15.207 5.001 ( 0.324 -0.562 -3.191) 3.256 5.265 ( 1.161 -2.011 6.012) 6.445 5.535 ( 0.626 -1.084 -5.977) 6.107 6.194 ( -5.272 9.131 1.075) 10.598 6.290 ( -11.711 20.284 -3.040) 23.618 7.112 ( -3.642 6.308 2.553) 7.719 7.240 ( -1.393 2.412 -2.720) 3.893 7.698 ( -2.351 4.071 3.941) 6.135 7.745 ( 0.709 -1.228 0.334) 1.456 7.847 ( -2.267 3.926 -1.335) 4.726 7.848 ( 0.746 -1.293 -3.366) 3.682 8.462 ( -0.022 0.039 1.634) 1.635 8.569 ( 0.726 -1.258 -3.308) 3.613 8.925 ( 4.135 -7.163 10.081) 13.039 9.309 ( 7.003 -12.129 -6.356) 15.380 12.866 ( 2.746 -4.756 1.086) 5.598 12.922 ( 3.336 -5.777 -1.184) 6.775 13.107 ( 0.950 -1.645 0.398) 1.941 13.145 ( 0.370 -0.641 -1.313) 1.508 13.868 ( 3.781 -6.549 4.918) 9.020 14.084 ( 4.426 -7.666 -3.852) 9.654 17.709 ( -2.259 3.913 0.406) 4.536 17.731 ( -2.535 4.390 -0.444) 5.089 19.720 ( -3.144 5.446 3.022) 6.977 19.891 ( -0.640 1.109 -3.937) 4.140 20.412 ( 1.278 -2.214 1.026) 2.755 20.438 ( 2.889 -5.004 -0.158) 5.780 ======================= Grid point 324 (53/90) ======================= q-point: ( 0.19 0.19 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 272 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.517 ( 10.576 18.318 1.895) 21.237 3.686 ( 17.354 30.058 -5.094) 35.080 3.793 ( 13.734 23.788 4.292) 27.801 4.077 ( 10.769 18.653 -9.288) 23.456 5.019 ( 5.856 10.143 16.152) 19.952 5.312 ( 4.972 8.613 1.238) 10.022 5.648 ( 9.914 17.172 0.203) 19.830 5.859 ( 12.946 22.423 -7.188) 26.871 7.086 ( 6.296 10.905 1.960) 12.744 7.118 ( 2.607 4.516 0.177) 5.218 7.232 ( 5.940 10.289 -6.819) 13.698 7.321 ( 9.079 15.725 -9.499) 20.492 7.614 ( 4.455 7.716 4.398) 9.935 7.638 ( 2.292 3.969 1.501) 4.823 7.876 ( 5.639 9.767 6.475) 13.004 7.950 ( 5.453 9.446 7.881) 13.456 8.313 ( 7.350 12.731 -3.508) 15.113 8.406 ( 2.328 4.033 -4.694) 6.612 13.307 ( -7.855 -13.605 3.815) 16.166 13.514 ( -9.978 -17.282 -4.552) 20.468 13.950 ( -12.499 -21.649 2.134) 25.089 14.068 ( -13.004 -22.523 -2.691) 26.147 14.843 ( -11.152 -19.316 5.363) 22.940 15.080 ( -12.819 -22.203 -4.323) 26.000 17.455 ( 2.406 4.168 1.957) 5.195 17.551 ( 1.909 3.306 -1.907) 4.268 19.773 ( 7.012 12.145 -0.149) 14.024 19.784 ( 4.412 7.642 -0.710) 8.852 20.266 ( -0.151 -0.261 3.719) 3.732 20.427 ( -3.455 -5.984 -2.839) 7.471 ======================= Grid point 325 (54/90) ======================= q-point: ( 0.25 0.19 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.866 ( 9.184 16.181 4.816) 19.219 4.174 ( 6.235 25.324 -6.408) 26.856 4.279 ( 15.471 20.112 -0.322) 25.376 4.476 ( 12.924 20.015 -4.825) 24.309 5.162 ( 2.988 3.740 12.072) 12.987 5.417 ( 3.139 -0.401 -0.814) 3.267 5.981 ( 7.698 17.293 3.469) 19.244 6.257 ( 7.623 21.458 -7.072) 23.844 7.194 ( 1.006 4.348 0.638) 4.508 7.248 ( 1.311 7.298 -1.304) 7.529 7.460 ( 7.873 9.277 -1.004) 12.208 7.575 ( 6.081 8.301 -5.880) 11.852 7.715 ( 1.546 4.972 1.325) 5.373 7.741 ( 4.089 5.484 0.689) 6.875 8.101 ( 5.400 14.030 5.751) 16.096 8.200 ( 9.461 8.920 4.110) 13.637 8.443 ( 2.317 6.405 0.279) 6.817 8.633 ( 16.438 -0.828 -5.005) 17.203 13.095 ( -4.076 -7.799 2.774) 9.226 13.247 ( -5.501 -9.066 -3.346) 11.120 13.493 ( -14.739 -20.213 1.548) 25.064 13.581 ( -16.086 -22.137 -2.052) 27.442 14.441 ( -12.253 -19.519 4.375) 23.458 14.635 ( -12.902 -21.281 -3.518) 25.134 17.566 ( 3.901 6.208 1.450) 7.473 17.639 ( 2.894 5.305 -1.489) 6.224 19.848 ( -3.589 9.303 2.086) 10.187 19.997 ( 3.944 5.808 -4.784) 8.496 20.231 ( -0.778 -1.682 4.160) 4.554 20.348 ( 3.076 -8.899 -1.395) 9.519 ======================= Grid point 326 (55/90) ======================= q-point: ( 0.31 0.19 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.145 ( 5.408 13.321 5.925) 15.549 4.453 ( 1.203 18.141 -7.204) 19.556 4.674 ( 10.760 13.438 0.682) 17.228 4.873 ( 5.960 21.213 -4.309) 22.452 5.212 ( 0.978 -0.108 8.933) 8.987 5.453 ( 4.283 -3.179 -3.413) 6.332 6.243 ( 2.885 15.964 6.173) 17.357 6.550 ( -0.338 23.766 -6.180) 24.558 7.237 ( -1.535 5.254 0.845) 5.538 7.302 ( -2.468 6.384 -1.906) 7.105 7.627 ( 4.281 2.895 -0.398) 5.183 7.725 ( 4.915 3.178 -4.393) 7.318 7.779 ( -0.318 4.632 3.325) 5.711 7.863 ( 2.184 6.582 -0.106) 6.936 8.317 ( 5.901 8.129 2.258) 10.296 8.403 ( 5.743 5.895 -1.049) 8.297 8.597 ( 10.489 -0.367 6.321) 12.252 8.875 ( 15.627 -7.730 -4.863) 18.100 12.985 ( -3.495 -8.137 2.203) 9.126 13.097 ( -8.205 -11.770 -0.400) 14.353 13.113 ( -9.996 -15.537 -1.218) 18.515 13.143 ( -2.499 -4.405 -1.732) 5.353 14.047 ( -10.637 -17.802 4.135) 21.146 14.226 ( -10.145 -18.885 -3.157) 21.669 17.695 ( 2.933 6.661 0.925) 7.337 17.743 ( 1.936 6.171 -0.994) 6.543 19.858 ( -4.622 7.489 2.296) 9.095 19.997 ( -5.401 1.933 -3.582) 6.763 20.280 ( 6.095 -1.486 1.797) 6.526 20.330 ( 3.789 -7.337 -0.460) 8.270 ======================= Grid point 327 (56/90) ======================= q-point: ( 0.38 0.19 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.305 ( -0.771 9.815 6.101) 11.582 4.586 ( -3.723 12.945 -7.393) 15.365 4.927 ( 5.528 8.720 1.653) 10.456 5.033 ( -5.953 10.393 0.204) 11.979 5.217 ( 1.586 -2.139 6.384) 6.917 5.516 ( 2.376 1.843 -9.344) 9.816 6.392 ( -3.492 14.092 8.118) 16.634 6.709 ( -9.204 23.924 -5.411) 26.198 7.252 ( -3.651 7.208 0.730) 8.113 7.304 ( -2.916 4.136 -1.506) 5.280 7.694 ( 2.711 -1.052 1.022) 3.082 7.792 ( -2.712 4.228 3.633) 6.199 7.804 ( 2.735 -0.895 -3.237) 4.331 7.937 ( -1.385 6.323 -2.172) 6.828 8.447 ( 2.612 2.412 1.248) 3.768 8.522 ( 3.600 0.453 -2.200) 4.243 8.736 ( 8.479 -6.841 7.196) 13.056 9.007 ( 11.795 -13.685 -4.429) 18.602 12.785 ( -1.933 -9.886 0.716) 10.098 12.821 ( -2.099 -11.996 -0.719) 12.200 13.071 ( 2.045 0.141 0.714) 2.171 13.139 ( 0.515 1.056 -2.282) 2.566 13.760 ( -2.668 -12.858 4.584) 13.909 13.946 ( -1.385 -13.913 -3.115) 14.324 17.781 ( -0.365 5.346 0.619) 5.394 17.814 ( -0.920 5.475 -0.669) 5.592 19.850 ( -4.399 7.024 1.603) 8.442 19.933 ( -2.998 1.397 -1.724) 3.730 20.325 ( 3.531 -6.259 0.540) 7.206 20.349 ( 3.435 -2.299 -0.401) 4.153 ======================= Grid point 341 (57/90) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 272 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.169 ( 7.875 13.640 8.812) 18.048 4.569 ( 8.063 13.966 4.629) 16.777 4.592 ( 7.610 13.180 -10.901) 18.721 4.958 ( 13.240 22.932 -10.373) 28.439 5.221 ( 1.985 3.438 7.414) 8.410 5.371 ( -1.824 -3.160 -0.341) 3.665 6.305 ( 8.471 14.672 8.927) 19.149 6.679 ( 11.356 19.670 -6.385) 23.593 7.274 ( 2.110 3.655 1.386) 4.443 7.376 ( 2.915 5.048 -2.828) 6.479 7.600 ( 2.615 4.529 -0.269) 5.237 7.695 ( 2.366 4.098 -4.249) 6.359 7.807 ( 2.279 3.947 2.466) 5.182 7.878 ( 4.151 7.189 -0.128) 8.302 8.339 ( 4.779 8.277 4.245) 10.458 8.361 ( 4.582 7.936 2.671) 9.545 8.550 ( 1.334 2.310 -1.073) 2.875 8.613 ( 0.546 0.945 -3.036) 3.226 12.973 ( -3.799 -6.580 2.491) 7.995 13.113 ( -8.298 -14.372 0.502) 16.603 13.118 ( -7.622 -13.202 -3.175) 15.571 13.146 ( -6.219 -10.771 -1.089) 12.485 14.049 ( -10.957 -18.978 3.982) 22.273 14.218 ( -11.441 -19.817 -2.912) 23.068 17.703 ( 4.009 6.943 1.046) 8.085 17.757 ( 3.490 6.046 -1.128) 7.071 19.968 ( 1.644 2.848 1.754) 3.727 20.089 ( 0.360 0.623 -3.815) 3.882 20.206 ( -0.541 -0.937 1.470) 1.825 20.208 ( -1.128 -1.954 0.672) 2.355 ======================= Grid point 342 (58/90) ======================= q-point: ( 0.31 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.397 ( 3.329 11.466 11.407) 16.513 4.734 ( -0.795 10.604 -2.564) 10.939 4.850 ( 8.975 5.147 -1.779) 10.498 5.168 ( 1.448 0.968 4.744) 5.054 5.257 ( -6.291 3.176 -0.694) 7.081 5.483 ( 8.962 11.620 -17.434) 22.788 6.560 ( 2.874 15.482 14.503) 21.408 7.014 ( 2.498 21.471 -6.170) 22.479 7.337 ( 0.215 4.830 1.442) 5.045 7.436 ( -3.017 6.349 -2.696) 7.528 7.646 ( 1.069 -0.930 0.853) 1.654 7.747 ( 2.003 -0.894 -3.076) 3.778 7.863 ( -0.248 3.757 3.501) 5.141 8.003 ( 1.697 6.713 -2.209) 7.268 8.441 ( 1.207 4.202 1.374) 4.582 8.488 ( 1.483 2.628 0.025) 3.018 8.550 ( 3.629 -4.150 2.235) 5.949 8.676 ( 9.809 -11.123 -2.257) 15.001 12.739 ( -5.763 -12.361 0.541) 13.649 12.762 ( -7.027 -15.259 -0.365) 16.803 13.045 ( 1.924 1.906 1.090) 2.920 13.144 ( 1.392 2.814 -3.198) 4.481 13.705 ( -7.517 -15.765 4.265) 17.978 13.863 ( -7.146 -16.843 -2.432) 18.457 17.823 ( 2.008 5.588 0.782) 5.989 17.863 ( 1.611 5.347 -0.834) 5.647 19.992 ( -3.119 5.920 0.525) 6.712 20.018 ( -4.858 0.496 -0.489) 4.908 20.200 ( 3.250 -5.238 1.095) 6.261 20.256 ( 4.173 -1.309 -1.091) 4.508 ======================= Grid point 343 (59/90) ======================= q-point: ( 0.38 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 272 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.490 ( -4.568 7.913 12.684) 15.632 4.776 ( -3.919 6.788 -3.175) 8.457 4.970 ( 1.173 -2.031 -1.206) 2.638 5.181 ( 0.612 -1.059 5.397) 5.534 5.197 ( -2.096 3.630 1.180) 4.354 5.632 ( -4.439 7.688 -23.760) 25.364 6.674 ( -7.456 12.914 16.897) 22.536 7.153 ( -10.751 18.622 -5.732) 22.254 7.384 ( -2.612 4.523 -0.475) 5.245 7.411 ( -4.307 7.460 -0.937) 8.665 7.644 ( 1.820 -3.152 1.946) 4.127 7.758 ( 1.984 -3.436 -2.688) 4.793 7.879 ( -2.169 3.757 3.644) 5.666 8.054 ( -2.756 4.773 -3.384) 6.467 8.473 ( -0.223 0.386 0.331) 0.555 8.498 ( 1.699 -2.942 -0.873) 3.508 8.577 ( 4.059 -7.030 3.455) 8.822 8.706 ( 8.576 -14.854 -2.047) 17.273 12.618 ( 4.339 -7.516 0.101) 8.679 12.621 ( 3.446 -5.968 -0.008) 6.891 13.097 ( -1.284 2.224 0.665) 2.653 13.186 ( -1.778 3.079 -3.618) 5.073 13.539 ( 4.911 -8.506 4.922) 10.986 13.696 ( 6.088 -10.544 -2.086) 12.353 17.870 ( -1.854 3.210 0.705) 3.774 17.906 ( -1.961 3.396 -0.729) 3.988 19.976 ( -1.722 2.982 0.301) 3.456 19.993 ( -3.992 6.914 -0.419) 7.995 20.203 ( 3.237 -5.606 1.741) 6.703 20.287 ( 2.282 -3.953 -1.613) 4.841 ======================= Grid point 359 (60/90) ======================= q-point: ( 0.31 0.31 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 272 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.581 ( 3.317 5.746 17.394) 18.616 4.875 ( 1.289 2.232 0.309) 2.596 4.904 ( 1.061 1.837 -5.410) 5.811 5.172 ( 0.554 0.959 4.899) 5.023 5.224 ( -1.710 -2.961 1.683) 3.811 5.721 ( 4.077 7.062 -30.409) 31.483 6.825 ( 5.032 8.715 20.426) 22.771 7.366 ( 6.768 11.722 -6.332) 14.943 7.431 ( 2.627 4.550 1.622) 5.498 7.521 ( 0.238 0.412 -2.077) 2.131 7.611 ( -0.577 -1.000 1.214) 1.675 7.695 ( -2.167 -3.753 -1.836) 4.707 7.921 ( 0.938 1.625 3.718) 4.165 8.106 ( 1.692 2.931 -3.723) 5.032 8.453 ( -2.566 -4.445 -0.625) 5.171 8.466 ( -1.698 -2.941 -1.094) 3.568 8.517 ( 0.071 0.123 0.895) 0.906 8.517 ( -0.468 -0.811 0.870) 1.278 12.540 ( -3.462 -5.997 0.466) 6.940 12.559 ( -2.794 -4.839 -0.308) 5.596 13.132 ( 3.399 5.888 0.463) 6.814 13.225 ( 1.712 2.966 -4.524) 5.674 13.452 ( -4.043 -7.004 4.959) 9.486 13.569 ( -6.630 -11.483 -0.995) 13.297 17.903 ( 1.238 2.144 0.756) 2.588 17.941 ( 1.217 2.108 -0.763) 2.551 20.031 ( 0.530 0.918 0.722) 1.282 20.074 ( 0.357 0.618 -1.250) 1.439 20.140 ( 0.391 0.677 1.958) 2.108 20.219 ( -1.311 -2.271 -1.433) 2.988 ======================= Grid point 542 (61/90) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.458 ( 0.000 -0.000 -32.391) 32.391 1.458 ( -0.000 0.000 -32.391) 32.391 1.458 ( 0.000 0.000 32.391) 32.391 1.458 ( 0.000 -0.000 32.391) 32.391 2.626 ( 0.000 -0.000 -62.534) 62.534 2.626 ( 0.000 -0.000 62.534) 62.534 4.496 ( 0.000 0.000 -10.995) 10.995 4.496 ( -0.000 -0.000 -10.995) 10.995 4.496 ( 0.000 -0.000 10.995) 10.995 4.496 ( 0.000 0.000 10.995) 10.995 6.879 ( -0.000 0.000 -2.069) 2.069 6.879 ( -0.000 0.000 -2.069) 2.069 6.879 ( 0.000 0.000 2.069) 2.069 6.879 ( 0.000 0.000 2.069) 2.069 7.423 ( 0.000 0.000 -34.321) 34.321 7.423 ( 0.000 -0.000 34.321) 34.321 10.371 ( -0.000 0.000 -7.240) 7.240 10.371 ( 0.000 -0.000 7.240) 7.240 15.196 ( -0.000 -0.000 -1.541) 1.541 15.196 ( -0.000 0.000 -1.541) 1.541 15.196 ( 0.000 0.000 1.541) 1.541 15.196 ( 0.000 0.000 1.541) 1.541 16.958 ( 0.000 -0.000 -0.878) 0.878 16.958 ( 0.000 -0.000 0.878) 0.878 17.682 ( 0.000 0.000 -1.671) 1.671 17.682 ( -0.000 0.000 -1.671) 1.671 17.682 ( -0.000 0.000 1.671) 1.671 17.682 ( -0.000 0.000 1.671) 1.671 18.851 ( 0.000 0.000 -1.782) 1.782 18.851 ( -0.000 0.000 1.782) 1.782 ======================= Grid point 544 (62/90) ======================= q-point: ( 0.06 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.575 ( 9.774 5.643 -28.711) 30.850 1.575 ( 9.774 5.643 28.711) 30.850 1.658 ( 15.747 9.091 -31.405) 36.289 1.658 ( 15.747 9.091 31.405) 36.289 2.861 ( 19.767 11.413 -47.922) 53.080 2.861 ( 19.767 11.413 47.922) 53.080 4.522 ( 2.335 1.348 -10.565) 10.904 4.522 ( 2.335 1.348 10.565) 10.904 4.720 ( 18.452 10.653 -8.071) 22.784 4.720 ( 18.452 10.653 8.071) 22.784 6.886 ( 0.603 0.348 -1.840) 1.968 6.886 ( 0.603 0.348 1.840) 1.968 6.994 ( 8.908 5.143 -0.470) 10.296 6.994 ( 8.908 5.143 0.470) 10.296 7.398 ( -1.684 -0.972 -31.189) 31.249 7.398 ( -1.684 -0.972 31.189) 31.249 9.667 ( -43.599 -25.172 -20.599) 54.395 9.667 ( -43.599 -25.172 20.599) 54.395 15.167 ( -2.615 -1.510 -1.797) 3.514 15.167 ( -2.615 -1.510 1.797) 3.514 15.466 ( 6.276 3.624 -0.647) 7.276 15.466 ( 6.276 3.624 0.647) 7.276 17.020 ( -24.497 -14.144 -3.937) 28.560 17.020 ( -24.497 -14.144 3.937) 28.560 17.460 ( 24.257 14.005 -11.065) 30.116 17.460 ( 24.257 14.005 11.065) 30.116 17.652 ( -2.447 -1.413 -1.839) 3.371 17.652 ( -2.447 -1.413 1.839) 3.371 19.373 ( 29.788 17.198 -9.970) 35.813 19.373 ( 29.788 17.198 9.970) 35.813 ======================= Grid point 546 (63/90) ======================= q-point: ( 0.12 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 209 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.884 ( 16.203 9.355 -21.296) 28.347 1.884 ( 16.203 9.355 21.296) 28.347 2.119 ( 23.107 13.341 -26.328) 37.484 2.119 ( 23.107 13.341 26.328) 37.484 3.483 ( 32.086 18.525 -22.487) 43.340 3.483 ( 32.086 18.525 22.487) 43.340 4.611 ( 5.557 3.208 -9.443) 11.417 4.611 ( 5.557 3.208 9.443) 11.417 5.284 ( 28.541 16.478 -3.361) 33.128 5.284 ( 28.541 16.478 3.361) 33.128 6.907 ( 1.205 0.696 -1.174) 1.820 6.907 ( 1.205 0.696 1.174) 1.820 7.202 ( 6.026 3.479 -5.157) 8.661 7.202 ( 6.026 3.479 5.157) 8.661 7.411 ( 5.594 3.230 -18.491) 19.587 7.411 ( 5.594 3.230 18.491) 19.587 8.810 ( -28.511 -16.461 -15.733) 36.488 8.810 ( -28.511 -16.461 15.733) 36.488 15.064 ( -6.569 -3.792 -2.433) 7.966 15.064 ( -6.569 -3.792 2.433) 7.966 15.240 ( -22.600 -13.048 -13.569) 29.413 15.240 ( -22.600 -13.048 13.569) 29.413 16.403 ( -22.133 -12.778 -10.210) 27.521 16.403 ( -22.133 -12.778 10.210) 27.521 17.579 ( -3.587 -2.071 -2.214) 4.697 17.579 ( -3.587 -2.071 2.214) 4.697 18.250 ( 33.404 19.286 -7.943) 39.381 18.250 ( 33.404 19.286 7.943) 39.381 19.956 ( 19.706 11.377 -17.271) 28.567 19.956 ( 19.706 11.377 17.271) 28.567 ======================= Grid point 548 (64/90) ======================= q-point: ( 0.19 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.302 ( 19.419 11.211 -14.729) 26.828 2.302 ( 19.419 11.211 14.729) 26.828 2.694 ( 25.869 14.935 -18.969) 35.385 2.694 ( 25.869 14.935 18.969) 35.385 4.261 ( 33.235 19.189 -2.596) 38.465 4.261 ( 33.235 19.189 2.596) 38.465 4.784 ( 9.319 5.380 -8.048) 13.437 4.784 ( 9.319 5.380 8.048) 13.437 5.973 ( 29.586 17.081 -1.017) 34.178 5.973 ( 29.586 17.081 1.017) 34.178 6.941 ( 1.711 0.988 -0.128) 1.980 6.941 ( 1.711 0.988 0.128) 1.980 7.289 ( 4.481 2.587 -4.938) 7.153 7.289 ( 4.481 2.587 4.938) 7.153 7.635 ( 10.306 5.950 -4.388) 12.683 7.635 ( 10.306 5.950 4.388) 12.683 8.330 ( -13.109 -7.569 -2.127) 15.286 8.330 ( -13.109 -7.569 2.127) 15.286 14.607 ( -28.798 -16.627 -14.150) 36.138 14.607 ( -28.798 -16.627 14.150) 36.138 14.848 ( -12.333 -7.120 -3.106) 14.575 14.848 ( -12.333 -7.120 3.106) 14.575 15.966 ( -17.297 -9.986 -12.714) 23.676 15.966 ( -17.297 -9.986 12.714) 23.676 17.503 ( -2.608 -1.506 -2.508) 3.919 17.503 ( -2.608 -1.506 2.508) 3.919 18.895 ( 22.273 12.859 -8.231) 27.003 18.895 ( 22.273 12.859 8.231) 27.003 20.301 ( 10.726 6.192 -16.873) 20.930 20.301 ( 10.726 6.192 16.873) 20.930 ======================= Grid point 550 (65/90) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 209 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.765 ( 20.242 11.687 -10.427) 25.594 2.765 ( 20.242 11.687 10.427) 25.594 3.292 ( 25.281 14.596 -13.390) 32.116 3.292 ( 25.281 14.596 13.390) 32.116 4.949 ( 24.715 14.269 -13.858) 31.726 4.949 ( 24.715 14.269 13.858) 31.726 5.036 ( 12.195 7.041 -6.816) 15.645 5.036 ( 12.195 7.041 6.816) 15.645 6.612 ( 25.190 14.544 -2.334) 29.181 6.612 ( 25.190 14.544 2.334) 29.181 6.984 ( 1.958 1.130 -1.248) 2.582 6.984 ( 1.958 1.130 1.248) 2.582 7.464 ( 10.359 5.981 -1.913) 12.113 7.464 ( 10.359 5.981 1.913) 12.113 7.762 ( -0.030 -0.017 -4.523) 4.523 7.762 ( -0.030 -0.017 4.523) 4.523 8.258 ( 7.503 4.332 -9.184) 12.626 8.258 ( 7.503 4.332 9.184) 12.626 13.988 ( -23.754 -13.714 -9.692) 29.090 13.988 ( -23.754 -13.714 9.692) 29.090 14.490 ( -18.389 -10.617 -3.426) 21.508 14.490 ( -18.389 -10.617 3.426) 21.508 15.558 ( -18.246 -10.534 -10.131) 23.378 15.558 ( -18.246 -10.534 10.131) 23.378 17.470 ( -0.168 -0.097 -2.474) 2.482 17.470 ( -0.168 -0.097 2.474) 2.482 19.302 ( 13.333 7.698 -10.355) 18.554 19.302 ( 13.333 7.698 10.355) 18.554 20.477 ( 4.804 2.774 -13.889) 14.955 20.477 ( 4.804 2.774 13.889) 14.955 ======================= Grid point 552 (66/90) ======================= q-point: ( 0.31 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.222 ( 18.759 10.831 -8.136) 23.139 3.222 ( 18.759 10.831 8.136) 23.139 3.848 ( 22.376 12.919 -10.423) 27.861 3.848 ( 22.376 12.919 10.423) 27.861 5.333 ( 12.943 7.472 -5.979) 16.097 5.333 ( 12.943 7.472 5.979) 16.097 5.365 ( 11.182 6.456 -19.480) 23.370 5.365 ( 11.182 6.456 19.480) 23.370 7.029 ( 1.790 1.033 -2.794) 3.475 7.029 ( 1.790 1.033 2.794) 3.475 7.140 ( 20.207 11.667 -2.813) 23.502 7.140 ( 20.207 11.667 2.813) 23.502 7.647 ( 1.824 1.053 -1.169) 2.409 7.647 ( 1.824 1.053 1.169) 2.409 7.835 ( 10.861 6.270 -8.003) 14.877 7.835 ( 10.861 6.270 8.003) 14.877 8.558 ( 15.982 9.227 -12.061) 22.046 8.558 ( 15.982 9.227 12.061) 22.046 13.527 ( -15.811 -9.129 -5.965) 19.207 13.527 ( -15.811 -9.129 5.965) 19.207 14.017 ( -21.720 -12.540 -3.241) 25.289 14.017 ( -21.720 -12.540 3.241) 25.289 15.119 ( -19.487 -11.251 -7.737) 23.795 15.119 ( -19.487 -11.251 7.737) 23.795 17.493 ( 1.970 1.137 -2.015) 3.039 17.493 ( 1.970 1.137 2.015) 3.039 19.536 ( 7.337 4.236 -10.214) 13.270 19.536 ( 7.337 4.236 10.214) 13.270 20.541 ( 1.094 0.632 -10.090) 10.169 20.541 ( 1.094 0.632 10.090) 10.169 ======================= Grid point 554 (67/90) ======================= q-point: ( 0.38 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 209 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.615 ( 14.706 8.490 -7.112) 18.410 3.615 ( 14.706 8.490 7.112) 18.410 4.316 ( 17.689 10.212 -9.816) 22.661 4.316 ( 17.689 10.212 9.816) 22.661 5.499 ( 1.367 0.789 -16.049) 16.126 5.499 ( 1.367 0.789 16.049) 16.126 5.616 ( 11.119 6.420 -5.522) 13.977 5.616 ( 11.119 6.420 5.522) 13.977 7.064 ( 1.188 0.686 -4.342) 4.553 7.064 ( 1.188 0.686 4.342) 4.553 7.515 ( 11.212 6.473 -2.494) 13.185 7.515 ( 11.212 6.473 2.494) 13.185 7.681 ( 2.757 1.592 -3.558) 4.774 7.681 ( 2.757 1.592 3.558) 4.774 8.138 ( 13.473 7.779 -3.959) 16.053 8.138 ( 13.473 7.779 3.959) 16.053 8.934 ( 15.472 8.933 -14.078) 22.746 8.934 ( 15.472 8.933 14.078) 22.746 13.258 ( -7.551 -4.359 -3.398) 9.358 13.258 ( -7.551 -4.359 3.398) 9.358 13.524 ( -19.849 -11.460 -2.751) 23.084 13.524 ( -19.849 -11.460 2.751) 23.084 14.671 ( -18.607 -10.743 -6.469) 22.438 14.671 ( -18.607 -10.743 6.469) 22.438 17.549 ( 2.643 1.526 -1.257) 3.300 17.549 ( 2.643 1.526 1.257) 3.300 19.659 ( 3.542 2.045 -9.027) 9.910 19.659 ( 3.542 2.045 9.027) 9.910 20.543 ( -0.621 -0.359 -6.318) 6.359 20.543 ( -0.621 -0.359 6.318) 6.359 ======================= Grid point 556 (68/90) ======================= q-point: ( 0.44 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.884 ( 8.151 4.706 -6.685) 11.544 3.884 ( 8.151 4.706 6.685) 11.544 4.652 ( 10.802 6.237 -11.171) 16.744 4.652 ( 10.802 6.237 11.171) 16.744 5.477 ( -2.200 -1.270 -10.434) 10.739 5.477 ( -2.200 -1.270 10.434) 10.739 5.827 ( 6.645 3.837 -5.291) 9.321 5.827 ( 6.645 3.837 5.291) 9.321 7.083 ( 0.454 0.262 -5.608) 5.632 7.083 ( 0.454 0.262 5.608) 5.632 7.656 ( 2.612 1.508 -2.349) 3.823 7.656 ( 2.612 1.508 2.349) 3.823 7.777 ( 3.973 2.294 -1.415) 4.801 7.777 ( 3.973 2.294 1.415) 4.801 8.409 ( 8.932 5.157 -3.323) 10.836 8.409 ( 8.932 5.157 3.323) 10.836 9.231 ( 9.366 5.408 -13.952) 17.653 9.231 ( 9.366 5.408 13.952) 17.653 13.143 ( -12.027 -6.944 -2.312) 14.078 13.143 ( -12.027 -6.944 2.312) 14.078 13.163 ( -1.235 -0.713 -1.509) 2.076 13.163 ( -1.235 -0.713 1.509) 2.076 14.293 ( -12.949 -7.476 -6.388) 16.259 14.293 ( -12.949 -7.476 6.388) 16.259 17.603 ( 1.782 1.029 -0.544) 2.129 17.603 ( 1.782 1.029 0.544) 2.129 19.712 ( 1.310 0.757 -7.843) 7.988 19.712 ( 1.310 0.757 7.843) 7.988 20.525 ( -0.733 -0.423 -3.432) 3.535 20.525 ( -0.733 -0.423 3.432) 3.535 ======================= Grid point 558 (69/90) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.980 ( 0.000 0.000 -6.555) 6.555 3.980 ( 0.000 0.000 6.555) 6.555 4.785 ( 0.000 0.000 -12.642) 12.642 4.785 ( 0.000 0.000 12.642) 12.642 5.442 ( 0.000 0.000 -7.260) 7.260 5.442 ( 0.000 0.000 7.260) 7.260 5.907 ( 0.000 0.000 -5.201) 5.201 5.907 ( 0.000 0.000 5.201) 5.201 7.087 ( 0.000 0.000 -6.131) 6.131 7.087 ( 0.000 0.000 6.131) 6.131 7.684 ( 0.000 0.000 -2.341) 2.341 7.684 ( 0.000 0.000 2.341) 2.341 7.824 ( 0.000 0.000 -0.883) 0.883 7.824 ( 0.000 0.000 0.883) 0.883 8.517 ( 0.000 0.000 -3.505) 3.505 8.517 ( 0.000 0.000 3.505) 3.505 9.343 ( 0.000 0.000 -13.434) 13.434 9.343 ( 0.000 0.000 13.434) 13.434 12.999 ( 0.000 0.000 -2.149) 2.149 12.999 ( 0.000 0.000 2.149) 2.149 13.159 ( 0.000 0.000 -0.523) 0.523 13.159 ( 0.000 0.000 0.523) 0.523 14.130 ( 0.000 0.000 -6.739) 6.739 14.130 ( 0.000 0.000 6.739) 6.739 17.625 ( 0.000 0.000 -0.252) 0.252 17.625 ( 0.000 0.000 0.252) 0.252 19.727 ( 0.000 0.000 -7.359) 7.359 19.727 ( 0.000 0.000 7.359) 7.359 20.515 ( 0.000 0.000 -2.330) 2.330 20.515 ( 0.000 0.000 2.330) 2.330 ======================= Grid point 578 (70/90) ======================= q-point: ( 0.06 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.801 ( 9.203 15.940 -22.848) 29.340 1.801 ( 9.203 15.940 22.848) 29.340 1.970 ( 12.160 21.062 -28.168) 37.214 1.970 ( 12.160 21.062 28.168) 37.214 3.289 ( 17.144 29.694 -29.199) 45.036 3.289 ( 17.144 29.694 29.199) 45.036 4.588 ( 3.030 5.248 -9.627) 11.376 4.588 ( 3.030 5.248 9.627) 11.376 5.105 ( 15.191 26.311 -4.581) 30.725 5.105 ( 15.191 26.311 4.581) 30.725 6.898 ( 0.512 0.886 -1.482) 1.801 6.898 ( 0.512 0.886 1.482) 1.801 7.162 ( 5.478 9.489 -3.514) 11.506 7.162 ( 5.478 9.489 3.514) 11.506 7.384 ( 0.704 1.219 -24.265) 24.305 7.384 ( 0.704 1.219 24.265) 24.305 9.001 ( -19.196 -33.249 -18.778) 42.739 9.001 ( -19.196 -33.249 18.778) 42.739 15.102 ( -3.006 -5.207 -2.363) 6.460 15.102 ( -3.006 -5.207 2.363) 6.460 15.363 ( -9.787 -16.952 -10.604) 22.262 15.363 ( -9.787 -16.952 10.604) 22.262 16.547 ( -14.700 -25.461 -6.807) 30.178 16.547 ( -14.700 -25.461 6.807) 30.178 17.590 ( -1.868 -3.235 -2.236) 4.353 17.590 ( -1.868 -3.235 2.236) 4.353 18.053 ( 20.811 36.045 -8.567) 42.494 18.053 ( 20.811 36.045 8.567) 42.494 19.819 ( 12.812 22.190 -15.227) 29.806 19.819 ( 12.812 22.190 15.227) 29.806 ======================= Grid point 580 (71/90) ======================= q-point: ( 0.12 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.179 ( 13.229 19.233 -15.538) 28.041 2.179 ( 13.229 19.233 15.538) 28.041 2.468 ( 19.811 20.869 -21.313) 35.809 2.468 ( 19.811 20.869 21.313) 35.809 3.977 ( 25.820 29.033 -9.133) 39.912 3.977 ( 25.820 29.033 9.133) 39.912 4.733 ( 5.596 8.703 -8.289) 13.258 4.733 ( 5.596 8.703 8.289) 13.258 5.713 ( 23.184 25.201 -1.458) 34.274 5.713 ( 23.184 25.201 1.458) 34.274 6.924 ( 1.375 1.208 -0.644) 1.940 6.924 ( 1.375 1.208 0.644) 1.940 7.279 ( 1.539 4.078 -7.932) 9.051 7.279 ( 1.539 4.078 7.932) 9.051 7.531 ( 8.946 8.455 -8.458) 14.934 7.531 ( 8.946 8.455 8.458) 14.934 8.457 ( -14.093 -16.619 -7.064) 22.906 8.457 ( -14.093 -16.619 7.064) 22.906 14.833 ( -20.712 -25.037 -14.933) 35.761 14.833 ( -20.712 -25.037 14.933) 35.761 14.957 ( -8.638 -8.223 -3.154) 12.336 14.957 ( -8.638 -8.223 3.154) 12.336 16.102 ( -13.350 -16.342 -12.683) 24.620 16.102 ( -13.350 -16.342 12.683) 24.620 17.519 ( -2.045 -3.199 -2.565) 4.581 17.519 ( -2.045 -3.199 2.565) 4.581 18.726 ( 19.042 25.217 -4.197) 31.876 18.726 ( 19.042 25.217 4.197) 31.876 20.185 ( 10.405 10.038 -15.532) 21.220 20.185 ( 10.405 10.038 15.532) 21.220 ======================= Grid point 582 (72/90) ======================= q-point: ( 0.19 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.627 ( 14.833 20.505 -9.961) 27.197 2.627 ( 14.833 20.505 9.961) 27.197 3.045 ( 22.434 19.565 -14.856) 33.268 3.045 ( 22.434 19.565 14.856) 33.268 4.692 ( 24.587 22.340 -7.638) 34.087 4.692 ( 24.587 22.340 7.638) 34.087 4.957 ( 8.372 11.736 -6.836) 15.955 4.957 ( 8.372 11.736 6.836) 15.955 6.359 ( 23.375 20.607 -1.265) 31.187 6.359 ( 23.375 20.607 1.265) 31.187 6.971 ( 1.842 2.278 -0.634) 2.997 6.971 ( 1.842 2.278 0.634) 2.997 7.390 ( 5.800 7.171 -0.748) 9.254 7.390 ( 5.800 7.171 0.748) 9.254 7.743 ( 4.784 4.424 -1.187) 6.623 7.743 ( 4.784 4.424 1.187) 6.623 8.203 ( -0.962 -3.925 -5.786) 7.057 8.203 ( -0.962 -3.925 5.786) 7.057 14.208 ( -21.511 -21.927 -11.545) 32.815 14.208 ( -21.511 -21.927 11.545) 32.815 14.669 ( -14.233 -10.977 -3.333) 18.280 14.669 ( -14.233 -10.977 3.333) 18.280 15.711 ( -14.204 -15.178 -11.009) 23.523 15.711 ( -14.204 -15.178 11.009) 23.523 17.470 ( -0.643 -1.412 -2.751) 3.159 17.470 ( -0.643 -1.412 2.751) 3.159 19.204 ( 12.072 16.641 -7.857) 22.009 19.204 ( 12.072 16.641 7.857) 22.009 20.394 ( 6.813 2.558 -13.708) 15.520 20.394 ( 6.813 2.558 13.708) 15.520 ======================= Grid point 584 (73/90) ======================= q-point: ( 0.25 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.089 ( 14.508 19.979 -6.496) 25.531 3.089 ( 14.508 19.979 6.496) 25.531 3.618 ( 21.576 17.530 -10.660) 29.774 3.618 ( 21.576 17.530 10.660) 29.774 5.182 ( 12.742 8.694 -6.833) 16.871 5.182 ( 12.742 8.694 6.833) 16.871 5.284 ( 12.283 16.888 -5.333) 21.553 5.284 ( 12.283 16.888 5.333) 21.553 6.920 ( 20.255 15.773 -3.256) 25.878 6.920 ( 20.255 15.773 3.256) 25.878 7.027 ( 1.240 3.228 -1.562) 3.794 7.027 ( 1.240 3.228 1.562) 3.794 7.598 ( 7.084 5.607 -1.297) 9.127 7.598 ( 7.084 5.607 1.297) 9.127 7.785 ( 1.363 4.352 -7.375) 8.671 7.785 ( 1.363 4.352 7.375) 8.671 8.360 ( 14.450 5.252 -10.308) 18.511 8.360 ( 14.450 5.252 10.308) 18.511 13.686 ( -16.308 -15.650 -7.441) 23.796 13.686 ( -16.308 -15.650 7.441) 23.796 14.247 ( -19.496 -13.735 -3.384) 24.087 14.247 ( -19.496 -13.735 3.384) 24.087 15.293 ( -16.033 -15.639 -8.443) 23.936 15.293 ( -16.033 -15.639 8.443) 23.936 17.474 ( 1.427 0.799 -2.486) 2.976 17.474 ( 1.427 0.799 2.486) 2.976 19.495 ( 6.085 10.962 -9.366) 15.649 19.495 ( 6.085 10.962 9.366) 15.649 20.488 ( 3.959 -1.673 -10.953) 11.766 20.488 ( 3.959 -1.673 10.953) 11.766 ======================= Grid point 586 (74/90) ======================= q-point: ( 0.31 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.513 ( 12.025 17.598 -4.691) 21.824 3.513 ( 12.025 17.598 4.691) 21.824 4.131 ( 18.266 15.130 -8.835) 25.311 4.131 ( 18.266 15.130 8.835) 25.311 5.409 ( 7.380 1.524 -9.187) 11.883 5.409 ( 7.380 1.524 9.187) 11.883 5.604 ( 6.139 15.594 -4.091) 17.251 5.604 ( 6.139 15.594 4.091) 17.251 7.072 ( 0.253 3.258 -2.953) 4.404 7.072 ( 0.253 3.258 2.953) 4.404 7.369 ( 14.970 10.606 -2.157) 18.472 7.369 ( 14.970 10.606 2.157) 18.472 7.670 ( 1.016 1.924 -2.563) 3.362 7.670 ( 1.016 1.924 2.563) 3.362 8.002 ( 11.358 9.591 -5.483) 15.845 8.002 ( 11.358 9.591 5.483) 15.845 8.712 ( 18.028 5.836 -12.624) 22.769 8.712 ( 18.028 5.836 12.624) 22.769 13.337 ( -9.291 -9.356 -4.542) 13.946 13.337 ( -9.291 -9.356 4.542) 13.946 13.747 ( -20.533 -14.377 -2.944) 25.239 13.747 ( -20.533 -14.377 2.944) 25.239 14.848 ( -16.736 -15.492 -6.710) 23.772 14.848 ( -16.736 -15.492 6.710) 23.772 17.528 ( 2.449 2.573 -1.810) 3.987 17.528 ( 2.449 2.573 1.810) 3.987 19.652 ( 2.112 6.877 -8.906) 11.449 19.652 ( 2.112 6.877 8.906) 11.449 20.512 ( 2.053 -3.339 -7.561) 8.517 20.512 ( 2.053 -3.339 7.561) 8.517 ======================= Grid point 588 (75/90) ======================= q-point: ( 0.38 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.841 ( 7.218 13.553 -3.897) 15.842 3.841 ( 7.218 13.553 3.897) 15.842 4.541 ( 12.663 12.081 -9.088) 19.721 4.541 ( 12.663 12.081 9.088) 19.721 5.470 ( 1.102 -2.449 -10.669) 11.002 5.470 ( 1.102 -2.449 10.669) 11.002 5.834 ( 3.030 13.944 -1.623) 14.361 5.834 ( 3.030 13.944 1.623) 14.361 7.099 ( -0.597 2.781 -4.353) 5.200 7.099 ( -0.597 2.781 4.353) 5.200 7.621 ( 5.544 4.311 -2.756) 7.544 7.621 ( 5.544 4.311 2.756) 7.544 7.735 ( 3.257 3.394 -2.734) 5.440 7.735 ( 3.257 3.394 2.734) 5.440 8.293 ( 11.063 7.294 -3.275) 13.650 8.293 ( 11.063 7.294 3.275) 13.650 9.055 ( 15.205 2.793 -13.456) 20.495 9.055 ( 15.205 2.793 13.456) 20.495 13.170 ( -2.623 -4.271 -2.580) 5.637 13.170 ( -2.623 -4.271 2.580) 5.637 13.291 ( -15.397 -11.578 -2.253) 19.396 13.291 ( -15.397 -11.578 2.253) 19.396 14.425 ( -14.142 -13.494 -6.112) 20.480 14.425 ( -14.142 -13.494 6.112) 20.480 17.597 ( 1.726 3.399 -0.992) 3.939 17.597 ( 1.726 3.399 0.992) 3.939 19.721 ( 0.029 3.880 -7.721) 8.641 19.721 ( 0.029 3.880 7.721) 8.641 20.504 ( 1.142 -3.191 -4.263) 5.446 20.504 ( 1.142 -3.191 4.263) 5.446 ======================= Grid point 590 (76/90) ======================= q-point: ( 0.44 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.021 ( 0.338 8.667 -3.610) 9.395 4.021 ( 0.338 8.667 3.610) 9.395 4.790 ( 3.827 7.189 -10.650) 13.407 4.790 ( 3.827 7.189 10.650) 13.407 5.440 ( -0.619 -2.118 -7.909) 8.211 5.440 ( -0.619 -2.118 7.909) 8.211 5.971 ( -1.619 10.164 -2.891) 10.690 5.971 ( -1.619 10.164 2.891) 10.690 7.109 ( -1.137 2.344 -5.295) 5.901 7.109 ( -1.137 2.344 5.295) 5.901 7.699 ( 0.321 2.851 -2.306) 3.681 7.699 ( 0.321 2.851 2.306) 3.681 7.807 ( 1.910 0.555 -1.061) 2.254 7.807 ( 1.910 0.555 1.061) 2.254 8.488 ( 4.659 2.476 -3.305) 6.226 8.488 ( 4.659 2.476 3.305) 6.226 9.262 ( 7.726 -2.396 -12.828) 15.165 9.262 ( 7.726 -2.396 12.828) 15.165 13.010 ( -4.786 -6.249 -2.069) 8.139 13.010 ( -4.786 -6.249 2.069) 8.139 13.145 ( 0.750 -1.112 -0.876) 1.602 13.145 ( 0.750 -1.112 0.876) 1.602 14.135 ( -5.069 -7.990 -6.428) 11.439 14.135 ( -5.069 -7.990 6.428) 11.439 17.644 ( -0.293 3.076 -0.434) 3.120 17.644 ( -0.293 3.076 0.434) 3.120 19.743 ( -0.779 2.172 -6.808) 7.189 19.743 ( -0.779 2.172 6.808) 7.189 20.494 ( 1.070 -2.450 -2.182) 3.451 20.494 ( 1.070 -2.450 2.182) 3.451 ======================= Grid point 612 (77/90) ======================= q-point: ( 0.12 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 209 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.615 ( 13.468 23.327 -8.371) 28.206 2.615 ( 13.468 23.327 8.371) 28.206 2.937 ( 14.655 25.383 -15.479) 33.146 2.937 ( 14.655 25.383 15.479) 33.146 4.584 ( 17.159 29.721 -4.129) 34.566 4.584 ( 17.159 29.721 4.129) 34.566 4.950 ( 7.425 12.860 -6.667) 16.278 4.950 ( 7.425 12.860 6.667) 16.278 6.251 ( 15.756 27.291 -0.235) 31.513 6.251 ( 15.756 27.291 0.235) 31.513 6.965 ( 1.726 2.990 -0.469) 3.484 6.965 ( 1.726 2.990 0.469) 3.484 7.383 ( 3.944 6.831 -2.817) 8.375 7.383 ( 3.944 6.831 2.817) 8.375 7.715 ( 4.970 8.609 -1.222) 10.015 7.715 ( 4.970 8.609 1.222) 10.015 8.196 ( -4.685 -8.114 -3.691) 10.070 8.196 ( -4.685 -8.114 3.691) 10.070 14.285 ( -15.954 -27.632 -12.282) 34.189 14.285 ( -15.954 -27.632 12.282) 34.189 14.742 ( -7.959 -13.785 -3.261) 16.248 14.742 ( -7.959 -13.785 3.261) 16.248 15.756 ( -10.522 -18.224 -11.110) 23.796 15.756 ( -10.522 -18.224 11.110) 23.796 17.467 ( -0.995 -1.724 -2.967) 3.573 17.467 ( -0.995 -1.724 2.967) 3.573 19.190 ( 11.674 20.221 -2.088) 23.442 19.190 ( 11.674 20.221 2.088) 23.442 20.337 ( 3.001 5.198 -11.460) 12.937 20.337 ( 3.001 5.198 11.460) 12.937 ======================= Grid point 614 (78/90) ======================= q-point: ( 0.19 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.089 ( 12.793 24.660 -2.681) 27.910 3.089 ( 12.793 24.660 2.681) 27.910 3.464 ( 18.034 21.821 -10.600) 30.228 3.464 ( 18.034 21.821 10.600) 30.228 5.077 ( 11.685 14.115 -9.259) 20.531 5.077 ( 11.685 14.115 9.259) 20.531 5.271 ( 11.336 20.067 -0.498) 23.053 5.271 ( 11.336 20.067 0.498) 23.053 6.776 ( 16.565 20.563 -2.651) 26.538 6.776 ( 16.565 20.563 2.651) 26.538 7.038 ( 2.055 4.336 -0.682) 4.847 7.038 ( 2.055 4.336 0.682) 4.847 7.550 ( 5.639 7.421 -1.572) 9.452 7.550 ( 5.639 7.421 1.572) 9.452 7.828 ( 0.806 5.626 -4.938) 7.529 7.828 ( 0.806 5.626 4.938) 7.529 8.194 ( 7.825 2.795 -9.164) 12.370 8.194 ( 7.825 2.795 9.164) 12.370 13.772 ( -14.432 -20.636 -8.387) 26.542 13.772 ( -14.432 -20.636 8.387) 26.542 14.396 ( -14.312 -16.485 -3.488) 22.108 14.396 ( -14.312 -16.485 3.488) 22.108 15.368 ( -12.734 -18.743 -8.620) 24.244 15.368 ( -12.734 -18.743 8.620) 24.244 17.460 ( 0.926 0.668 -2.965) 3.177 17.460 ( 0.926 0.668 2.965) 3.177 19.524 ( 6.606 14.632 -4.754) 16.744 19.524 ( 6.606 14.632 4.754) 16.744 20.403 ( 2.703 -1.437 -8.775) 9.294 20.403 ( 2.703 -1.437 8.775) 9.294 ======================= Grid point 616 (79/90) ======================= q-point: ( 0.25 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 386 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.535 ( 10.162 23.568 -1.261) 25.696 3.535 ( 10.162 23.568 1.261) 25.696 3.984 ( 17.983 18.733 -7.322) 26.980 3.984 ( 17.983 18.733 7.322) 26.980 5.314 ( 6.538 4.248 -7.788) 11.021 5.314 ( 6.538 4.248 7.788) 11.021 5.665 ( 8.444 20.724 -6.395) 23.275 5.665 ( 8.444 20.724 6.395) 23.275 7.110 ( 0.614 4.976 -0.982) 5.109 7.110 ( 0.614 4.976 0.982) 5.109 7.230 ( 14.775 14.478 -3.423) 20.967 7.230 ( 14.775 14.478 3.423) 20.967 7.664 ( 2.378 2.498 -0.743) 3.527 7.664 ( 2.378 2.498 0.743) 3.527 7.965 ( 5.070 11.848 -6.432) 14.404 7.965 ( 5.070 11.848 6.432) 14.404 8.453 ( 16.206 3.823 -9.350) 19.097 8.453 ( 16.206 3.823 9.350) 19.097 13.389 ( -9.714 -13.349 -5.477) 17.394 13.389 ( -9.714 -13.349 5.477) 17.394 13.931 ( -18.464 -17.866 -3.159) 25.887 13.931 ( -18.464 -17.866 3.159) 25.887 14.942 ( -14.176 -19.019 -6.720) 24.655 14.942 ( -14.176 -19.019 6.720) 24.655 17.512 ( 2.647 3.141 -2.449) 4.783 17.512 ( 2.647 3.141 2.449) 4.783 19.718 ( 1.269 10.686 -6.624) 12.636 19.718 ( 1.269 10.686 6.624) 12.636 20.417 ( 3.125 -5.032 -7.016) 9.183 20.417 ( 3.125 -5.032 7.016) 9.183 ======================= Grid point 618 (80/90) ======================= q-point: ( 0.31 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.899 ( 6.086 20.036 -2.656) 21.108 3.899 ( 6.086 20.036 2.657) 21.108 4.447 ( 14.563 15.960 -5.948) 22.410 4.447 ( 14.563 15.960 5.948) 22.410 5.408 ( 3.061 -1.334 -8.411) 9.050 5.408 ( 3.061 -1.334 8.411) 9.050 5.967 ( 2.694 20.174 -4.897) 20.934 5.967 ( 2.694 20.174 4.897) 20.934 7.155 ( -1.113 4.903 -2.094) 5.447 7.155 ( -1.113 4.903 2.094) 5.447 7.546 ( 8.802 6.874 -2.436) 11.431 7.546 ( 8.802 6.874 2.436) 11.431 7.736 ( 1.997 4.584 -2.204) 5.464 7.736 ( 1.997 4.584 2.204) 5.464 8.198 ( 8.620 9.465 -3.735) 13.336 8.198 ( 8.620 9.465 3.735) 13.336 8.781 ( 17.492 0.898 -11.136) 20.755 8.781 ( 17.492 0.898 11.136) 20.755 13.169 ( -3.906 -6.984 -3.642) 8.792 13.169 ( -3.906 -6.984 3.642) 8.792 13.437 ( -17.081 -16.531 -2.309) 23.882 13.437 ( -17.081 -16.531 2.309) 23.882 14.509 ( -13.637 -17.951 -5.747) 23.264 14.509 ( -13.637 -17.951 5.747) 23.264 17.602 ( 2.665 4.887 -1.633) 5.801 17.602 ( 2.665 4.887 1.633) 5.801 19.795 ( -2.084 6.955 -6.561) 9.786 19.795 ( -2.084 6.955 6.561) 9.786 20.420 ( 3.371 -5.366 -4.488) 7.765 20.420 ( 3.371 -5.366 4.488) 7.765 ======================= Grid point 620 (81/90) ======================= q-point: ( 0.38 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 386 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.137 ( 0.573 15.385 -2.796) 15.647 4.137 ( 0.573 15.385 2.796) 15.647 4.787 ( 7.721 11.810 -5.878) 15.285 4.787 ( 7.721 11.810 5.878) 15.285 5.413 ( 0.679 -3.115 -7.914) 8.532 5.413 ( 0.679 -3.115 7.914) 8.532 6.161 ( -2.904 18.502 -3.263) 19.011 6.161 ( -2.904 18.502 3.263) 19.011 7.172 ( -2.154 4.433 -3.157) 5.853 7.172 ( -2.154 4.433 3.157) 5.853 7.700 ( 4.024 3.461 -2.962) 6.078 7.700 ( 4.024 3.461 2.962) 6.078 7.799 ( 0.176 2.975 -2.625) 3.971 7.799 ( 0.176 2.975 2.625) 3.971 8.417 ( 7.090 4.790 -2.805) 9.005 8.417 ( 7.090 4.790 2.805) 9.005 9.040 ( 13.349 -4.315 -10.986) 17.819 9.040 ( 13.349 -4.315 10.986) 17.819 13.035 ( -7.874 -11.321 -2.226) 13.968 13.035 ( -7.874 -11.321 2.226) 13.968 13.120 ( -0.647 -3.091 -1.320) 3.422 13.120 ( -0.647 -3.091 1.320) 3.422 14.142 ( -8.541 -14.392 -5.710) 17.683 14.142 ( -8.541 -14.392 5.710) 17.683 17.686 ( 0.669 5.279 -0.897) 5.396 17.686 ( 0.669 5.279 0.897) 5.396 19.804 ( -2.726 4.237 -5.382) 7.372 19.804 ( -2.726 4.237 5.382) 7.372 20.427 ( 2.850 -4.299 -1.808) 5.466 20.427 ( 2.850 -4.299 1.808) 5.466 ======================= Grid point 622 (82/90) ======================= q-point: ( 0.44 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.220 ( -6.260 10.843 -2.657) 12.800 4.220 ( -6.260 10.843 2.657) 12.800 4.920 ( -3.059 5.298 -5.899) 8.499 4.920 ( -3.059 5.298 5.899) 8.499 5.397 ( 1.286 -2.228 -7.308) 7.748 5.397 ( 1.286 -2.228 7.308) 7.748 6.230 ( -8.905 15.424 -2.615) 18.002 6.230 ( -8.905 15.424 2.615) 18.002 7.175 ( -2.406 4.167 -3.581) 5.998 7.175 ( -2.406 4.167 3.581) 5.998 7.761 ( -1.208 2.093 -0.009) 2.417 7.761 ( -1.208 2.093 0.009) 2.417 7.806 ( -0.316 0.548 -1.348) 1.489 7.806 ( -0.316 0.548 1.348) 1.489 8.507 ( 0.264 -0.457 -2.859) 2.907 8.507 ( 0.264 -0.457 2.859) 2.907 9.137 ( 5.681 -9.840 -10.516) 15.482 9.137 ( 5.681 -9.840 10.516) 15.482 12.894 ( 3.043 -5.271 -1.582) 6.288 12.894 ( 3.043 -5.271 1.582) 6.288 13.120 ( 0.763 -1.321 -1.013) 1.831 13.120 ( 0.763 -1.321 1.013) 1.831 13.982 ( 4.041 -7.000 -6.030) 10.084 13.982 ( 4.041 -7.000 6.030) 10.084 17.720 ( -2.393 4.145 -0.601) 4.824 17.720 ( -2.393 4.145 0.601) 4.824 19.800 ( -2.074 3.593 -4.777) 6.327 19.800 ( -2.074 3.593 4.777) 6.327 20.430 ( 2.250 -3.897 -0.693) 4.553 20.430 ( 2.250 -3.897 0.693) 4.553 ======================= Grid point 648 (83/90) ======================= q-point: ( 0.19 0.19 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.580 ( 13.497 23.377 -4.665) 27.393 3.580 ( 13.497 23.377 4.665) 27.393 3.911 ( 13.060 22.620 -7.412) 27.151 3.911 ( 13.060 22.620 7.412) 27.151 5.277 ( 3.772 6.533 -7.168) 10.406 5.277 ( 3.772 6.533 7.168) 10.406 5.701 ( 12.277 21.265 -6.470) 25.393 5.701 ( 12.277 21.265 6.470) 25.393 7.133 ( 2.724 4.719 -0.767) 5.503 7.133 ( 2.724 4.719 0.767) 5.503 7.170 ( 10.539 18.254 -4.297) 21.512 7.170 ( 10.539 18.254 4.297) 21.512 7.652 ( 2.077 3.598 -0.168) 4.158 7.652 ( 2.077 3.598 0.168) 4.158 8.010 ( 6.421 11.121 -4.098) 13.479 8.010 ( 6.421 11.121 4.098) 13.479 8.300 ( 4.518 7.826 -4.111) 9.927 8.300 ( 4.518 7.826 4.111) 9.927 13.406 ( -8.855 -15.337 -5.828) 18.644 13.406 ( -8.855 -15.337 5.828) 18.644 14.006 ( -12.753 -22.090 -3.299) 25.719 14.006 ( -12.753 -22.090 3.299) 25.719 14.968 ( -12.038 -20.850 -6.649) 24.977 14.968 ( -12.038 -20.850 6.649) 24.977 17.503 ( 2.140 3.707 -2.726) 5.075 17.503 ( 2.140 3.707 2.726) 5.075 19.774 ( 5.716 9.900 -0.267) 11.435 19.774 ( 5.716 9.900 0.267) 11.435 20.352 ( -1.789 -3.098 -4.509) 5.756 20.352 ( -1.789 -3.098 4.509) 5.756 ======================= Grid point 650 (84/90) ======================= q-point: ( 0.25 0.19 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.998 ( 8.095 21.596 -8.502) 24.580 3.998 ( 8.095 21.596 8.502) 24.580 4.363 ( 14.377 18.817 -6.162) 24.470 4.363 ( 14.377 18.817 6.162) 24.470 5.356 ( 1.895 0.209 -6.373) 6.652 5.356 ( 1.895 0.209 6.373) 6.652 6.096 ( 7.931 21.547 -7.996) 24.313 6.096 ( 7.931 21.547 7.996) 24.313 7.216 ( 0.817 5.376 -1.632) 5.678 7.216 ( 0.817 5.376 1.632) 5.678 7.479 ( 7.942 9.819 -3.213) 13.031 7.479 ( 7.942 9.819 3.213) 13.031 7.739 ( 3.246 5.157 -0.811) 6.147 7.739 ( 3.246 5.157 0.811) 6.147 8.208 ( 3.024 11.538 -3.773) 12.510 8.208 ( 3.024 11.538 3.773) 12.510 8.511 ( 13.077 2.054 -6.327) 14.672 8.511 ( 13.077 2.054 6.327) 14.672 13.167 ( -4.782 -8.441 -4.285) 10.605 13.167 ( -4.782 -8.441 4.285) 10.605 13.534 ( -15.379 -21.188 -2.454) 26.296 13.534 ( -15.379 -21.188 2.454) 26.296 14.543 ( -12.604 -20.381 -5.445) 24.574 14.543 ( -12.604 -20.381 5.445) 24.574 17.602 ( 3.388 5.732 -2.078) 6.975 17.602 ( 3.388 5.732 2.078) 6.975 19.909 ( -0.757 7.993 -3.959) 8.952 19.909 ( -0.757 7.993 3.959) 8.952 20.304 ( 2.079 -5.716 -3.066) 6.811 20.304 ( 2.079 -5.716 3.066) 6.811 ======================= Grid point 652 (85/90) ======================= q-point: ( 0.31 0.19 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.289 ( 2.328 18.232 -8.302) 20.168 4.289 ( 2.328 18.232 8.302) 20.168 4.756 ( 10.707 14.438 -6.452) 19.098 4.756 ( 10.707 14.438 6.452) 19.098 5.363 ( 1.017 -3.009 -5.976) 6.768 5.363 ( 1.017 -3.009 5.976) 6.768 6.396 ( 1.108 22.095 -8.679) 23.764 6.396 ( 1.108 22.095 8.679) 23.764 7.263 ( -1.827 5.733 -1.802) 6.281 7.263 ( -1.827 5.733 1.802) 6.281 7.649 ( 4.891 3.493 -2.773) 6.619 7.649 ( 4.891 3.493 2.773) 6.619 7.839 ( 1.037 5.306 -2.360) 5.899 7.839 ( 1.037 5.306 2.360) 5.899 8.366 ( 4.502 7.022 -2.478) 8.702 8.366 ( 4.502 7.022 2.478) 8.702 8.745 ( 14.114 -4.430 -7.777) 16.712 8.745 ( 14.114 -4.430 7.777) 16.712 13.044 ( -5.402 -9.757 -3.501) 11.690 13.044 ( -5.402 -9.757 3.501) 11.690 13.118 ( -6.694 -10.313 -0.922) 12.330 13.118 ( -6.694 -10.313 0.922) 12.330 14.142 ( -10.364 -18.202 -5.006) 21.536 14.142 ( -10.364 -18.202 5.006) 21.536 17.719 ( 2.439 6.410 -1.359) 6.992 17.719 ( 2.439 6.410 1.359) 6.992 19.920 ( -4.602 5.334 -3.850) 8.029 19.920 ( -4.602 5.334 3.850) 8.029 20.313 ( 4.517 -5.028 -1.354) 6.893 20.313 ( 4.517 -5.028 1.354) 6.893 ======================= Grid point 654 (86/90) ======================= q-point: ( 0.38 0.19 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.441 ( -3.883 14.487 -7.197) 16.636 4.441 ( -3.883 14.487 7.197) 16.636 4.992 ( 2.551 8.181 -4.212) 9.548 4.992 ( 2.551 8.181 4.212) 9.548 5.346 ( 1.225 -3.547 -7.166) 8.089 5.346 ( 1.225 -3.547 7.166) 8.089 6.565 ( -7.081 21.234 -8.709) 24.018 6.565 ( -7.081 21.234 8.709) 24.018 7.273 ( -3.180 5.529 -1.394) 6.529 7.273 ( -3.180 5.529 1.394) 6.529 7.735 ( 3.032 -0.358 -3.094) 4.347 7.735 ( 3.032 -0.358 3.094) 4.347 7.874 ( -2.234 4.697 -4.037) 6.584 7.874 ( -2.234 4.697 4.037) 6.584 8.480 ( 2.844 1.508 -1.981) 3.780 8.480 ( 2.844 1.508 1.981) 3.780 8.887 ( 10.390 -10.571 -7.439) 16.585 8.887 ( 10.390 -10.571 7.439) 16.585 12.803 ( -2.072 -10.927 -1.016) 11.168 12.803 ( -2.072 -10.927 1.016) 11.168 13.096 ( 1.339 0.311 -1.843) 2.299 13.096 ( 1.339 0.311 1.843) 2.299 13.862 ( -2.010 -13.115 -5.176) 14.242 13.862 ( -2.010 -13.115 5.176) 14.242 17.797 ( -0.638 5.415 -0.912) 5.528 17.797 ( -0.638 5.415 0.912) 5.528 19.891 ( -3.728 4.450 -2.349) 6.263 19.891 ( -3.728 4.450 2.349) 6.263 20.338 ( 3.501 -4.513 -0.687) 5.753 20.338 ( 3.501 -4.513 0.687) 5.753 ======================= Grid point 682 (87/90) ======================= q-point: ( 0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 209 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.373 ( 8.909 15.430 -11.065) 20.974 4.373 ( 8.909 15.430 11.065) 20.974 4.727 ( 9.738 16.867 -11.195) 22.465 4.727 ( 9.738 16.867 11.195) 22.465 5.336 ( -1.080 -1.871 -3.729) 4.309 5.336 ( -1.080 -1.871 3.729) 4.309 6.507 ( 10.917 18.909 -10.448) 24.205 6.507 ( 10.917 18.909 10.448) 24.205 7.316 ( 2.506 4.340 -2.821) 5.750 7.316 ( 2.506 4.340 2.821) 5.750 7.622 ( 2.765 4.790 -2.661) 6.137 7.622 ( 2.765 4.790 2.661) 6.137 7.855 ( 3.239 5.611 -2.049) 6.795 7.855 ( 3.239 5.611 2.049) 6.795 8.398 ( 3.884 6.727 -0.249) 7.771 8.398 ( 3.884 6.727 0.249) 7.771 8.550 ( 1.413 2.448 -2.126) 3.537 8.550 ( 1.413 2.448 2.126) 3.537 13.040 ( -4.463 -7.730 -4.097) 9.821 13.040 ( -4.463 -7.730 4.097) 9.821 13.127 ( -8.567 -14.838 -0.870) 17.155 13.127 ( -8.567 -14.838 0.870) 17.155 14.140 ( -11.127 -19.273 -4.709) 22.747 14.140 ( -11.127 -19.273 4.709) 22.747 17.729 ( 3.749 6.494 -1.539) 7.655 17.729 ( 3.749 6.494 1.539) 7.655 20.017 ( 1.228 2.127 -3.224) 4.053 20.017 ( 1.228 2.127 3.224) 4.053 20.218 ( -1.063 -1.842 -0.148) 2.132 20.218 ( -1.063 -1.842 0.148) 2.132 ======================= Grid point 684 (88/90) ======================= q-point: ( 0.31 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.613 ( 1.744 13.697 -8.598) 16.266 4.613 ( 1.744 13.697 8.598) 16.266 5.005 ( 5.845 9.750 -15.509) 19.229 5.005 ( 5.845 9.750 15.509) 19.229 5.294 ( -0.086 -3.655 -3.694) 5.197 5.294 ( -0.086 -3.655 3.694) 5.197 6.832 ( 2.792 20.533 -12.134) 24.013 6.832 ( 2.792 20.533 12.134) 24.013 7.379 ( -1.293 5.548 -2.737) 6.320 7.379 ( -1.293 5.548 2.737) 6.320 7.684 ( 1.917 -0.148 -2.891) 3.472 7.684 ( 1.917 -0.148 2.891) 3.472 7.941 ( 0.514 4.699 -3.920) 6.141 7.941 ( 0.514 4.699 3.920) 6.141 8.471 ( -0.263 3.246 -1.458) 3.568 8.471 ( -0.263 3.246 1.458) 3.568 8.615 ( 8.211 -7.865 -3.678) 11.951 8.615 ( 8.211 -7.865 3.678) 11.951 12.752 ( -6.466 -13.855 -0.643) 15.304 12.752 ( -6.466 -13.855 0.643) 15.304 13.082 ( 1.603 2.073 -2.659) 3.733 13.082 ( 1.603 2.073 2.659) 3.733 13.795 ( -7.188 -15.925 -4.363) 18.008 13.795 ( -7.188 -15.925 4.363) 18.008 17.843 ( 1.818 5.482 -1.143) 5.887 17.843 ( 1.818 5.482 1.143) 5.887 20.006 ( -3.930 3.203 -0.735) 5.123 20.006 ( -3.930 3.203 0.735) 5.123 20.228 ( 3.642 -3.281 -1.565) 5.146 20.228 ( 3.642 -3.281 1.565) 5.146 ======================= Grid point 686 (89/90) ======================= q-point: ( 0.38 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 209 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.699 ( -6.117 10.595 -5.847) 13.560 4.699 ( -6.117 10.595 5.847) 13.560 5.105 ( -1.779 3.082 -13.798) 14.250 5.105 ( -1.779 3.082 13.798) 14.250 5.274 ( 1.949 -3.376 -6.464) 7.548 5.274 ( 1.949 -3.376 6.464) 7.548 6.971 ( -10.052 17.410 -12.605) 23.728 6.971 ( -10.052 17.410 12.605) 23.728 7.390 ( -3.395 5.880 -0.948) 6.855 7.390 ( -3.395 5.880 0.948) 6.855 7.697 ( 1.714 -2.969 -3.192) 4.684 7.697 ( 1.714 -2.969 3.192) 4.684 7.968 ( -2.349 4.069 -4.941) 6.818 7.968 ( -2.349 4.069 4.941) 6.818 8.483 ( 0.626 -1.084 -0.657) 1.414 8.483 ( 0.626 -1.084 0.657) 1.414 8.649 ( 6.624 -11.473 -3.556) 13.717 8.649 ( 6.624 -11.473 3.556) 13.717 12.620 ( 3.873 -6.708 -0.072) 7.746 12.620 ( 3.873 -6.708 0.072) 7.746 13.125 ( -1.294 2.242 -2.284) 3.452 13.125 ( -1.294 2.242 2.284) 3.452 13.633 ( 5.259 -9.109 -4.207) 11.329 13.633 ( 5.259 -9.109 4.207) 11.329 17.888 ( -1.912 3.312 -1.014) 3.957 17.888 ( -1.912 3.312 1.014) 3.957 19.984 ( -2.723 4.716 -0.483) 5.467 19.984 ( -2.723 4.716 0.483) 5.467 20.246 ( 2.630 -4.555 -2.345) 5.758 20.246 ( 2.630 -4.555 2.345) 5.758 ======================= Grid point 718 (90/90) ======================= q-point: ( 0.31 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.821 ( 3.573 6.189 -3.693) 8.044 4.821 ( 3.573 6.189 3.693) 8.044 5.127 ( 1.243 2.153 -27.291) 27.404 5.127 ( 1.243 2.153 27.291) 27.404 5.235 ( -0.832 -1.442 -0.901) 1.893 5.235 ( -0.832 -1.442 0.901) 1.893 7.166 ( 6.097 10.561 -13.946) 18.526 7.166 ( 6.097 10.561 13.946) 18.526 7.473 ( 1.942 3.364 -2.490) 4.614 7.473 ( 1.942 3.364 2.490) 4.614 7.650 ( -1.436 -2.488 -2.458) 3.781 7.650 ( -1.436 -2.488 2.458) 3.781 8.013 ( 1.207 2.090 -5.237) 5.767 8.013 ( 1.207 2.090 5.237) 5.767 8.450 ( -2.643 -4.577 -0.378) 5.299 8.450 ( -2.643 -4.577 0.378) 5.299 8.526 ( 0.113 0.196 -0.003) 0.227 8.526 ( 0.113 0.196 0.003) 0.227 12.551 ( -3.124 -5.411 -0.542) 6.272 12.551 ( -3.124 -5.411 0.542) 6.272 13.157 ( 2.382 4.126 -2.288) 5.285 13.157 ( 2.382 4.126 2.288) 5.285 13.532 ( -5.146 -8.913 -2.973) 10.713 13.532 ( -5.146 -8.913 2.973) 10.713 17.922 ( 1.233 2.135 -1.074) 2.689 17.922 ( 1.233 2.135 1.074) 2.689 20.050 ( 0.708 1.227 -1.155) 1.828 20.050 ( 0.709 1.227 1.155) 1.828 20.182 ( -0.731 -1.266 -2.158) 2.607 20.182 ( -0.731 -1.266 2.158) 2.607 =================== 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 3/30720 10.0 1678.452 1678.452 829.896 0.000 0.000 0.000 3/30720 20.0 1001.614 1001.614 1026.360 0.000 0.000 0.000 3/30720 30.0 626.963 626.963 605.615 0.000 0.000 0.000 3/30720 40.0 401.269 401.269 343.122 0.000 0.000 0.000 3/30720 50.0 260.778 260.778 202.524 0.000 0.000 0.000 3/30720 60.0 181.199 181.199 129.958 0.000 0.000 0.000 3/30720 70.0 135.754 135.754 91.049 0.000 0.000 0.000 3/30720 80.0 108.075 108.075 68.581 0.000 0.000 0.000 3/30720 90.0 89.882 89.882 54.546 0.000 0.000 0.000 3/30720 100.0 77.076 77.076 45.143 0.000 0.000 0.000 3/30720 110.0 67.549 67.549 38.469 0.000 0.000 0.000 3/30720 120.0 60.158 60.158 33.507 0.000 0.000 0.000 3/30720 130.0 54.240 54.240 29.681 0.000 0.000 0.000 3/30720 140.0 49.389 49.389 26.644 0.000 0.000 0.000 3/30720 150.0 45.338 45.338 24.177 0.000 0.000 0.000 3/30720 160.0 41.903 41.903 22.132 0.000 0.000 0.000 3/30720 170.0 38.955 38.955 20.412 0.000 0.000 0.000 3/30720 180.0 36.399 36.399 18.945 0.000 0.000 0.000 3/30720 190.0 34.162 34.162 17.679 0.000 0.000 0.000 3/30720 200.0 32.188 32.188 16.576 0.000 0.000 0.000 3/30720 210.0 30.434 30.434 15.606 0.000 0.000 0.000 3/30720 220.0 28.866 28.866 14.747 0.000 0.000 0.000 3/30720 230.0 27.455 27.455 13.980 0.000 0.000 0.000 3/30720 240.0 26.179 26.179 13.292 0.000 0.000 0.000 3/30720 250.0 25.020 25.020 12.670 0.000 0.000 0.000 3/30720 260.0 23.962 23.962 12.107 0.000 0.000 0.000 3/30720 270.0 22.993 22.993 11.593 0.000 0.000 0.000 3/30720 280.0 22.101 22.101 11.122 0.000 0.000 0.000 3/30720 290.0 21.278 21.278 10.689 0.000 0.000 0.000 3/30720 300.0 20.515 20.515 10.291 0.000 0.000 0.000 3/30720 310.0 19.808 19.808 9.921 0.000 0.000 0.000 3/30720 320.0 19.148 19.148 9.579 0.000 0.000 0.000 3/30720 330.0 18.533 18.533 9.260 0.000 0.000 0.000 3/30720 340.0 17.957 17.957 8.962 0.000 0.000 0.000 3/30720 350.0 17.417 17.417 8.684 0.000 0.000 0.000 3/30720 360.0 16.909 16.909 8.422 0.000 0.000 0.000 3/30720 370.0 16.431 16.431 8.177 0.000 0.000 0.000 3/30720 380.0 15.979 15.979 7.946 0.000 0.000 0.000 3/30720 390.0 15.553 15.553 7.728 0.000 0.000 0.000 3/30720 400.0 15.149 15.149 7.522 0.000 0.000 0.000 3/30720 410.0 14.766 14.766 7.327 0.000 0.000 0.000 3/30720 420.0 14.403 14.403 7.142 0.000 0.000 0.000 3/30720 430.0 14.057 14.057 6.967 0.000 0.000 0.000 3/30720 440.0 13.728 13.728 6.800 0.000 0.000 0.000 3/30720 450.0 13.414 13.414 6.641 0.000 0.000 0.000 3/30720 460.0 13.115 13.115 6.490 0.000 0.000 0.000 3/30720 470.0 12.829 12.829 6.346 0.000 0.000 0.000 3/30720 480.0 12.555 12.555 6.208 0.000 0.000 0.000 3/30720 490.0 12.294 12.294 6.076 0.000 0.000 0.000 3/30720 500.0 12.043 12.043 5.949 0.000 0.000 0.000 3/30720 510.0 11.802 11.802 5.828 0.000 0.000 0.000 3/30720 520.0 11.571 11.571 5.712 0.000 0.000 0.000 3/30720 530.0 11.348 11.348 5.600 0.000 0.000 0.000 3/30720 540.0 11.135 11.135 5.493 0.000 0.000 0.000 3/30720 550.0 10.929 10.929 5.390 0.000 0.000 0.000 3/30720 560.0 10.731 10.731 5.291 0.000 0.000 0.000 3/30720 570.0 10.540 10.540 5.195 0.000 0.000 0.000 3/30720 580.0 10.356 10.356 5.103 0.000 0.000 0.000 3/30720 590.0 10.178 10.178 5.015 0.000 0.000 0.000 3/30720 600.0 10.007 10.007 4.929 0.000 0.000 0.000 3/30720 610.0 9.841 9.841 4.846 0.000 0.000 0.000 3/30720 620.0 9.681 9.681 4.766 0.000 0.000 0.000 3/30720 630.0 9.525 9.525 4.689 0.000 0.000 0.000 3/30720 640.0 9.375 9.375 4.614 0.000 0.000 0.000 3/30720 650.0 9.230 9.230 4.541 0.000 0.000 0.000 3/30720 660.0 9.089 9.089 4.471 0.000 0.000 0.000 3/30720 670.0 8.952 8.952 4.403 0.000 0.000 0.000 3/30720 680.0 8.820 8.820 4.337 0.000 0.000 0.000 3/30720 690.0 8.691 8.691 4.273 0.000 0.000 0.000 3/30720 700.0 8.566 8.566 4.211 0.000 0.000 0.000 3/30720 710.0 8.445 8.445 4.151 0.000 0.000 0.000 3/30720 720.0 8.327 8.327 4.092 0.000 0.000 0.000 3/30720 730.0 8.212 8.212 4.035 0.000 0.000 0.000 3/30720 740.0 8.100 8.100 3.980 0.000 0.000 0.000 3/30720 750.0 7.992 7.992 3.926 0.000 0.000 0.000 3/30720 760.0 7.886 7.886 3.874 0.000 0.000 0.000 3/30720 770.0 7.784 7.784 3.823 0.000 0.000 0.000 3/30720 780.0 7.683 7.683 3.773 0.000 0.000 0.000 3/30720 790.0 7.586 7.586 3.725 0.000 0.000 0.000 3/30720 800.0 7.491 7.491 3.677 0.000 0.000 0.000 3/30720 810.0 7.398 7.398 3.631 0.000 0.000 0.000 3/30720 820.0 7.308 7.308 3.587 0.000 0.000 0.000 3/30720 830.0 7.219 7.219 3.543 0.000 0.000 0.000 3/30720 840.0 7.133 7.133 3.500 0.000 0.000 0.000 3/30720 850.0 7.049 7.049 3.459 0.000 0.000 0.000 3/30720 860.0 6.967 6.967 3.418 0.000 0.000 0.000 3/30720 870.0 6.887 6.887 3.378 0.000 0.000 0.000 3/30720 880.0 6.808 6.808 3.340 0.000 0.000 0.000 3/30720 890.0 6.732 6.732 3.302 0.000 0.000 0.000 3/30720 900.0 6.657 6.657 3.265 0.000 0.000 0.000 3/30720 910.0 6.584 6.584 3.229 0.000 0.000 0.000 3/30720 920.0 6.512 6.512 3.193 0.000 0.000 0.000 3/30720 930.0 6.442 6.442 3.159 0.000 0.000 0.000 3/30720 940.0 6.373 6.373 3.125 0.000 0.000 0.000 3/30720 950.0 6.306 6.306 3.092 0.000 0.000 0.000 3/30720 960.0 6.241 6.241 3.059 0.000 0.000 0.000 3/30720 970.0 6.176 6.176 3.028 0.000 0.000 0.000 3/30720 980.0 6.113 6.113 2.996 0.000 0.000 0.000 3/30720 990.0 6.052 6.052 2.966 0.000 0.000 0.000 3/30720 1000.0 5.991 5.991 2.936 0.000 0.000 0.000 3/30720 Thermal conductivity related properties were written into "kappa-m16164.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:54:27]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|