----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 00:20:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/amd (141) Number of symmetry operations in supercell: 128 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.696942470000001 2.696942470000001 4.885434685000000 b 2.696942470000001 -2.696942470000001 4.885434685000000 c 2.696942470000001 2.696942470000001 -4.885434685000000 Atomic positions (fractional): *1 O 0.74847183762830 0.74847183762830 0.00000000000000 15.999 2 O 0.49847183762830 0.99847183762830 0.50000000000000 15.999 3 O 0.00152816237170 0.50152816237170 0.50000000000000 15.999 4 O 0.25152816237170 0.25152816237170 0.00000000000000 15.999 *5 Cu 0.37500000000000 0.12500000000000 0.25000000000000 63.546 6 Cu 0.87500000000000 0.12500000000000 0.25000000000000 63.546 7 Cu 0.87500000000000 0.12500000000000 0.75000000000000 63.546 8 Cu 0.87500000000000 0.62500000000000 0.75000000000000 63.546 *9 Sr 0.25000000000000 0.75000000000000 0.50000000000000 87.620 10 Sr 0.50000000000000 0.50000000000000 0.00000000000000 87.620 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.393884940000001 0.000000000000000 0.000000000000000 b 0.000000000000000 5.393884940000001 0.000000000000000 c 0.000000000000000 0.000000000000000 9.770869370000000 Atomic positions (fractional): *1 O 0.50000000000000 0.50000000000000 0.24847183762830 15.999 > 1 2 O 0.50000000000000 0.00000000000000 0.49847183762830 15.999 > 2 3 O 0.50000000000000 0.00000000000000 0.00152816237170 15.999 > 3 4 O 0.00000000000000 0.00000000000000 0.25152816237170 15.999 > 4 5 O 0.00000000000000 0.00000000000000 0.74847183762830 15.999 > 1 6 O 0.00000000000000 0.50000000000000 0.99847183762830 15.999 > 2 7 O 0.00000000000000 0.50000000000000 0.50152816237170 15.999 > 3 8 O 0.50000000000000 0.50000000000000 0.75152816237170 15.999 > 4 *9 Cu 0.00000000000000 0.25000000000000 0.12500000000000 63.546 > 5 10 Cu 0.75000000000000 0.50000000000000 0.37500000000000 63.546 > 6 11 Cu 0.00000000000000 0.75000000000000 0.12500000000000 63.546 > 7 12 Cu 0.25000000000000 0.50000000000000 0.37500000000000 63.546 > 8 13 Cu 0.50000000000000 0.75000000000000 0.62500000000000 63.546 > 5 14 Cu 0.25000000000000 0.00000000000000 0.87500000000000 63.546 > 6 15 Cu 0.50000000000000 0.25000000000000 0.62500000000000 63.546 > 7 16 Cu 0.75000000000000 0.00000000000000 0.87500000000000 63.546 > 8 *17 Sr 0.50000000000000 0.00000000000000 0.25000000000000 87.620 > 9 18 Sr 0.50000000000000 0.50000000000000 0.00000000000000 87.620 > 10 19 Sr 0.00000000000000 0.50000000000000 0.75000000000000 87.620 > 9 20 Sr 0.00000000000000 0.00000000000000 0.50000000000000 87.620 > 10 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.787769880000003 0.000000000000000 0.000000000000000 b 0.000000000000000 10.787769880000003 0.000000000000000 c 0.000000000000000 0.000000000000000 9.770869370000000 Atomic positions (fractional): *1 O 0.25000000000000 0.25000000000000 0.24847183762830 15.999 > 1 2 O 0.75000000000000 0.25000000000000 0.24847183762830 15.999 > 1 3 O 0.25000000000000 0.75000000000000 0.24847183762830 15.999 > 1 4 O 0.75000000000000 0.75000000000000 0.24847183762830 15.999 > 1 5 O 0.25000000000000 0.00000000000000 0.49847183762830 15.999 > 2 6 O 0.75000000000000 0.00000000000000 0.49847183762830 15.999 > 2 7 O 0.25000000000000 0.50000000000000 0.49847183762830 15.999 > 2 8 O 0.75000000000000 0.50000000000000 0.49847183762830 15.999 > 2 9 O 0.25000000000000 0.00000000000000 0.00152816237170 15.999 > 3 10 O 0.75000000000000 0.00000000000000 0.00152816237170 15.999 > 3 11 O 0.25000000000000 0.50000000000000 0.00152816237170 15.999 > 3 12 O 0.75000000000000 0.50000000000000 0.00152816237170 15.999 > 3 13 O 0.00000000000000 0.00000000000000 0.25152816237170 15.999 > 4 14 O 0.50000000000000 0.00000000000000 0.25152816237170 15.999 > 4 15 O 0.00000000000000 0.50000000000000 0.25152816237170 15.999 > 4 16 O 0.50000000000000 0.50000000000000 0.25152816237170 15.999 > 4 17 O 0.00000000000000 0.00000000000000 0.74847183762830 15.999 > 1 18 O 0.50000000000000 0.00000000000000 0.74847183762830 15.999 > 1 19 O 0.00000000000000 0.50000000000000 0.74847183762830 15.999 > 1 20 O 0.50000000000000 0.50000000000000 0.74847183762830 15.999 > 1 21 O 0.00000000000000 0.25000000000000 0.99847183762830 15.999 > 2 22 O 0.50000000000000 0.25000000000000 0.99847183762830 15.999 > 2 23 O 0.00000000000000 0.75000000000000 0.99847183762830 15.999 > 2 24 O 0.50000000000000 0.75000000000000 0.99847183762830 15.999 > 2 25 O 0.00000000000000 0.25000000000000 0.50152816237170 15.999 > 3 26 O 0.50000000000000 0.25000000000000 0.50152816237170 15.999 > 3 27 O 0.00000000000000 0.75000000000000 0.50152816237170 15.999 > 3 28 O 0.50000000000000 0.75000000000000 0.50152816237170 15.999 > 3 29 O 0.25000000000000 0.25000000000000 0.75152816237170 15.999 > 4 30 O 0.75000000000000 0.25000000000000 0.75152816237170 15.999 > 4 31 O 0.25000000000000 0.75000000000000 0.75152816237170 15.999 > 4 32 O 0.75000000000000 0.75000000000000 0.75152816237170 15.999 > 4 *33 Cu 0.00000000000000 0.12500000000000 0.12500000000000 63.546 > 5 34 Cu 0.50000000000000 0.12500000000000 0.12500000000000 63.546 > 5 35 Cu 0.00000000000000 0.62500000000000 0.12500000000000 63.546 > 5 36 Cu 0.50000000000000 0.62500000000000 0.12500000000000 63.546 > 5 37 Cu 0.37500000000000 0.25000000000000 0.37500000000000 63.546 > 6 38 Cu 0.87500000000000 0.25000000000000 0.37500000000000 63.546 > 6 39 Cu 0.37500000000000 0.75000000000000 0.37500000000000 63.546 > 6 40 Cu 0.87500000000000 0.75000000000000 0.37500000000000 63.546 > 6 41 Cu 0.00000000000000 0.37500000000000 0.12500000000000 63.546 > 7 42 Cu 0.50000000000000 0.37500000000000 0.12500000000000 63.546 > 7 43 Cu 0.00000000000000 0.87500000000000 0.12500000000000 63.546 > 7 44 Cu 0.50000000000000 0.87500000000000 0.12500000000000 63.546 > 7 45 Cu 0.12500000000000 0.25000000000000 0.37500000000000 63.546 > 8 46 Cu 0.62500000000000 0.25000000000000 0.37500000000000 63.546 > 8 47 Cu 0.12500000000000 0.75000000000000 0.37500000000000 63.546 > 8 48 Cu 0.62500000000000 0.75000000000000 0.37500000000000 63.546 > 8 49 Cu 0.25000000000000 0.37500000000000 0.62500000000000 63.546 > 5 50 Cu 0.75000000000000 0.37500000000000 0.62500000000000 63.546 > 5 51 Cu 0.25000000000000 0.87500000000000 0.62500000000000 63.546 > 5 52 Cu 0.75000000000000 0.87500000000000 0.62500000000000 63.546 > 5 53 Cu 0.12500000000000 0.00000000000000 0.87500000000000 63.546 > 6 54 Cu 0.62500000000000 0.00000000000000 0.87500000000000 63.546 > 6 55 Cu 0.12500000000000 0.50000000000000 0.87500000000000 63.546 > 6 56 Cu 0.62500000000000 0.50000000000000 0.87500000000000 63.546 > 6 57 Cu 0.25000000000000 0.12500000000000 0.62500000000000 63.546 > 7 58 Cu 0.75000000000000 0.12500000000000 0.62500000000000 63.546 > 7 59 Cu 0.25000000000000 0.62500000000000 0.62500000000000 63.546 > 7 60 Cu 0.75000000000000 0.62500000000000 0.62500000000000 63.546 > 7 61 Cu 0.37500000000000 0.00000000000000 0.87500000000000 63.546 > 8 62 Cu 0.87500000000000 0.00000000000000 0.87500000000000 63.546 > 8 63 Cu 0.37500000000000 0.50000000000000 0.87500000000000 63.546 > 8 64 Cu 0.87500000000000 0.50000000000000 0.87500000000000 63.546 > 8 *65 Sr 0.25000000000000 0.00000000000000 0.25000000000000 87.620 > 9 66 Sr 0.75000000000000 0.00000000000000 0.25000000000000 87.620 > 9 67 Sr 0.25000000000000 0.50000000000000 0.25000000000000 87.620 > 9 68 Sr 0.75000000000000 0.50000000000000 0.25000000000000 87.620 > 9 69 Sr 0.25000000000000 0.25000000000000 0.00000000000000 87.620 > 10 70 Sr 0.75000000000000 0.25000000000000 0.00000000000000 87.620 > 10 71 Sr 0.25000000000000 0.75000000000000 0.00000000000000 87.620 > 10 72 Sr 0.75000000000000 0.75000000000000 0.00000000000000 87.620 > 10 73 Sr 0.00000000000000 0.25000000000000 0.75000000000000 87.620 > 9 74 Sr 0.50000000000000 0.25000000000000 0.75000000000000 87.620 > 9 75 Sr 0.00000000000000 0.75000000000000 0.75000000000000 87.620 > 9 76 Sr 0.50000000000000 0.75000000000000 0.75000000000000 87.620 > 9 77 Sr 0.00000000000000 0.00000000000000 0.50000000000000 87.620 > 10 78 Sr 0.50000000000000 0.00000000000000 0.50000000000000 87.620 > 10 79 Sr 0.00000000000000 0.50000000000000 0.50000000000000 87.620 > 10 80 Sr 0.50000000000000 0.50000000000000 0.50000000000000 87.620 > 10 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.5575141 0.0000000 0.0000000 0.0000000 6.5575141 0.0000000 0.0000000 0.0000000 5.9739506 -------------------------- Born effective charges -------------------------- 1 O -2.1914028 0.0000000 0.0000000 0.0000000 -1.5828566 0.0000000 0.0000000 0.0000000 -2.2306175 2 O -1.5828566 0.0000000 0.0000000 0.0000000 -2.1914028 0.0000000 0.0000000 0.0000000 -2.2306175 3 O -2.1914028 0.0000000 0.0000000 0.0000000 -1.5828566 0.0000000 0.0000000 0.0000000 -2.2306175 4 O -1.5828566 0.0000000 0.0000000 0.0000000 -2.1914028 0.0000000 0.0000000 0.0000000 -2.2306175 5 Cu -0.0188821 0.0000000 0.0000000 0.0000000 1.0419114 -0.6128234 0.0000000 -0.2734735 0.7541621 6 Cu 1.0419114 0.0000000 0.6128234 0.0000000 -0.0188821 0.0000000 0.2734735 0.0000000 0.7541621 7 Cu -0.0188821 0.0000000 0.0000000 0.0000000 1.0419114 0.6128234 0.0000000 0.2734735 0.7541621 8 Cu 1.0419114 0.0000000 -0.6128234 0.0000000 -0.0188821 0.0000000 -0.2734735 0.0000000 0.7541621 9 Sr 2.7512301 0.0000000 0.0000000 0.0000000 2.7512301 0.0000000 0.0000000 0.0000000 2.9529107 10 Sr 2.7512301 0.0000000 0.0000000 0.0000000 2.7512301 0.0000000 0.0000000 0.0000000 2.9529107 ---------------------------------------------------------------------------- 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: 240/240 Permutation basis: 4368/4368 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 290 Number of blocks in projector: 296 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 112 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 93 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 60 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 25 Use standard eigh solver. Tree of FC basis block matrices: - (290, 280), data: False |-- (25, 25), data: True |-- (60, 57), data: True |-- (93, 91), data: True |-- (112, 107), data: True ----- Solver_atoms: 1 -- 80 / 80 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 80 / 80 - Time: 0.172 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.187 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 240/240 Permutation basis: 4368/4368 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 290 Number of blocks in projector: 296 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 112 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 93 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 60 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 25 Use standard eigh solver. Tree of FC basis block matrices: - (290, 280), data: False |-- (25, 25), data: True |-- (60, 57), data: True |-- (93, 91), data: True |-- (112, 107), 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 2026-01-08 00:20:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:20:08]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/amd (141) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.696942470000001 2.696942470000001 4.885434685000000 b 2.696942470000001 -2.696942470000001 4.885434685000000 c 2.696942470000001 2.696942470000001 -4.885434685000000 Atomic positions (fractional): 1 O 0.74847183762830 0.74847183762830 0.00000000000000 15.999 2 O 0.49847183762830 0.99847183762830 0.50000000000000 15.999 3 O 0.00152816237170 0.50152816237170 0.50000000000000 15.999 4 O 0.25152816237170 0.25152816237170 0.00000000000000 15.999 5 Cu 0.37500000000000 0.12500000000000 0.25000000000000 63.546 6 Cu 0.87500000000000 0.12500000000000 0.25000000000000 63.546 7 Cu 0.87500000000000 0.12500000000000 0.75000000000000 63.546 8 Cu 0.87500000000000 0.62500000000000 0.75000000000000 63.546 9 Sr 0.25000000000000 0.75000000000000 0.50000000000000 87.620 10 Sr 0.50000000000000 0.50000000000000 0.00000000000000 87.620 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.787769880000003 0.000000000000000 0.000000000000000 b 0.000000000000000 10.787769880000003 0.000000000000000 c 0.000000000000000 0.000000000000000 9.770869370000000 Atomic positions (fractional): 1 O 0.25000000000000 0.25000000000000 0.24847183762830 15.999 > 1 2 O 0.75000000000000 0.25000000000000 0.24847183762830 15.999 > 1 3 O 0.25000000000000 0.75000000000000 0.24847183762830 15.999 > 1 4 O 0.75000000000000 0.75000000000000 0.24847183762830 15.999 > 1 5 O 0.25000000000000 0.00000000000000 0.49847183762830 15.999 > 5 6 O 0.75000000000000 0.00000000000000 0.49847183762830 15.999 > 5 7 O 0.25000000000000 0.50000000000000 0.49847183762830 15.999 > 5 8 O 0.75000000000000 0.50000000000000 0.49847183762830 15.999 > 5 9 O 0.25000000000000 0.00000000000000 0.00152816237170 15.999 > 9 10 O 0.75000000000000 0.00000000000000 0.00152816237170 15.999 > 9 11 O 0.25000000000000 0.50000000000000 0.00152816237170 15.999 > 9 12 O 0.75000000000000 0.50000000000000 0.00152816237170 15.999 > 9 13 O 0.00000000000000 0.00000000000000 0.25152816237170 15.999 > 13 14 O 0.50000000000000 0.00000000000000 0.25152816237170 15.999 > 13 15 O 0.00000000000000 0.50000000000000 0.25152816237170 15.999 > 13 16 O 0.50000000000000 0.50000000000000 0.25152816237170 15.999 > 13 17 O 0.00000000000000 0.00000000000000 0.74847183762830 15.999 > 1 18 O 0.50000000000000 0.00000000000000 0.74847183762830 15.999 > 1 19 O 0.00000000000000 0.50000000000000 0.74847183762830 15.999 > 1 20 O 0.50000000000000 0.50000000000000 0.74847183762830 15.999 > 1 21 O 0.00000000000000 0.25000000000000 0.99847183762830 15.999 > 5 22 O 0.50000000000000 0.25000000000000 0.99847183762830 15.999 > 5 23 O 0.00000000000000 0.75000000000000 0.99847183762830 15.999 > 5 24 O 0.50000000000000 0.75000000000000 0.99847183762830 15.999 > 5 25 O 0.00000000000000 0.25000000000000 0.50152816237170 15.999 > 9 26 O 0.50000000000000 0.25000000000000 0.50152816237170 15.999 > 9 27 O 0.00000000000000 0.75000000000000 0.50152816237170 15.999 > 9 28 O 0.50000000000000 0.75000000000000 0.50152816237170 15.999 > 9 29 O 0.25000000000000 0.25000000000000 0.75152816237170 15.999 > 13 30 O 0.75000000000000 0.25000000000000 0.75152816237170 15.999 > 13 31 O 0.25000000000000 0.75000000000000 0.75152816237170 15.999 > 13 32 O 0.75000000000000 0.75000000000000 0.75152816237170 15.999 > 13 33 Cu 0.00000000000000 0.12500000000000 0.12500000000000 63.546 > 33 34 Cu 0.50000000000000 0.12500000000000 0.12500000000000 63.546 > 33 35 Cu 0.00000000000000 0.62500000000000 0.12500000000000 63.546 > 33 36 Cu 0.50000000000000 0.62500000000000 0.12500000000000 63.546 > 33 37 Cu 0.37500000000000 0.25000000000000 0.37500000000000 63.546 > 37 38 Cu 0.87500000000000 0.25000000000000 0.37500000000000 63.546 > 37 39 Cu 0.37500000000000 0.75000000000000 0.37500000000000 63.546 > 37 40 Cu 0.87500000000000 0.75000000000000 0.37500000000000 63.546 > 37 41 Cu 0.00000000000000 0.37500000000000 0.12500000000000 63.546 > 41 42 Cu 0.50000000000000 0.37500000000000 0.12500000000000 63.546 > 41 43 Cu 0.00000000000000 0.87500000000000 0.12500000000000 63.546 > 41 44 Cu 0.50000000000000 0.87500000000000 0.12500000000000 63.546 > 41 45 Cu 0.12500000000000 0.25000000000000 0.37500000000000 63.546 > 45 46 Cu 0.62500000000000 0.25000000000000 0.37500000000000 63.546 > 45 47 Cu 0.12500000000000 0.75000000000000 0.37500000000000 63.546 > 45 48 Cu 0.62500000000000 0.75000000000000 0.37500000000000 63.546 > 45 49 Cu 0.25000000000000 0.37500000000000 0.62500000000000 63.546 > 33 50 Cu 0.75000000000000 0.37500000000000 0.62500000000000 63.546 > 33 51 Cu 0.25000000000000 0.87500000000000 0.62500000000000 63.546 > 33 52 Cu 0.75000000000000 0.87500000000000 0.62500000000000 63.546 > 33 53 Cu 0.12500000000000 0.00000000000000 0.87500000000000 63.546 > 37 54 Cu 0.62500000000000 0.00000000000000 0.87500000000000 63.546 > 37 55 Cu 0.12500000000000 0.50000000000000 0.87500000000000 63.546 > 37 56 Cu 0.62500000000000 0.50000000000000 0.87500000000000 63.546 > 37 57 Cu 0.25000000000000 0.12500000000000 0.62500000000000 63.546 > 41 58 Cu 0.75000000000000 0.12500000000000 0.62500000000000 63.546 > 41 59 Cu 0.25000000000000 0.62500000000000 0.62500000000000 63.546 > 41 60 Cu 0.75000000000000 0.62500000000000 0.62500000000000 63.546 > 41 61 Cu 0.37500000000000 0.00000000000000 0.87500000000000 63.546 > 45 62 Cu 0.87500000000000 0.00000000000000 0.87500000000000 63.546 > 45 63 Cu 0.37500000000000 0.50000000000000 0.87500000000000 63.546 > 45 64 Cu 0.87500000000000 0.50000000000000 0.87500000000000 63.546 > 45 65 Sr 0.25000000000000 0.00000000000000 0.25000000000000 87.620 > 65 66 Sr 0.75000000000000 0.00000000000000 0.25000000000000 87.620 > 65 67 Sr 0.25000000000000 0.50000000000000 0.25000000000000 87.620 > 65 68 Sr 0.75000000000000 0.50000000000000 0.25000000000000 87.620 > 65 69 Sr 0.25000000000000 0.25000000000000 0.00000000000000 87.620 > 69 70 Sr 0.75000000000000 0.25000000000000 0.00000000000000 87.620 > 69 71 Sr 0.25000000000000 0.75000000000000 0.00000000000000 87.620 > 69 72 Sr 0.75000000000000 0.75000000000000 0.00000000000000 87.620 > 69 73 Sr 0.00000000000000 0.25000000000000 0.75000000000000 87.620 > 65 74 Sr 0.50000000000000 0.25000000000000 0.75000000000000 87.620 > 65 75 Sr 0.00000000000000 0.75000000000000 0.75000000000000 87.620 > 65 76 Sr 0.50000000000000 0.75000000000000 0.75000000000000 87.620 > 65 77 Sr 0.00000000000000 0.00000000000000 0.50000000000000 87.620 > 69 78 Sr 0.50000000000000 0.00000000000000 0.50000000000000 87.620 > 69 79 Sr 0.00000000000000 0.50000000000000 0.50000000000000 87.620 > 69 80 Sr 0.50000000000000 0.50000000000000 0.50000000000000 87.620 > 69 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.5575141 0.0000000 0.0000000 0.0000000 6.5575141 0.0000000 0.0000000 0.0000000 5.9739506 -------------------------- Born effective charges -------------------------- 1 O -2.1914028 0.0000000 0.0000000 0.0000000 -1.5828566 0.0000000 0.0000000 0.0000000 -2.2306175 2 O -1.5828566 0.0000000 0.0000000 0.0000000 -2.1914028 0.0000000 0.0000000 0.0000000 -2.2306175 3 O -2.1914028 0.0000000 0.0000000 0.0000000 -1.5828566 0.0000000 0.0000000 0.0000000 -2.2306175 4 O -1.5828566 0.0000000 0.0000000 0.0000000 -2.1914028 0.0000000 0.0000000 0.0000000 -2.2306175 5 Cu -0.0188821 0.0000000 0.0000000 0.0000000 1.0419114 -0.6128234 0.0000000 -0.2734735 0.7541621 6 Cu 1.0419114 0.0000000 0.6128234 0.0000000 -0.0188821 0.0000000 0.2734735 0.0000000 0.7541621 7 Cu -0.0188821 0.0000000 0.0000000 0.0000000 1.0419114 0.6128234 0.0000000 0.2734735 0.7541621 8 Cu 1.0419114 0.0000000 -0.6128234 0.0000000 -0.0188821 0.0000000 -0.2734735 0.0000000 0.7541621 9 Sr 2.7512301 0.0000000 0.0000000 0.0000000 2.7512301 0.0000000 0.0000000 0.0000000 2.9529107 10 Sr 2.7512301 0.0000000 0.0000000 0.0000000 2.7512301 0.0000000 0.0000000 0.0000000 2.9529107 ---------------------------------------------------------------------------- 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 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000005 (zzz) 0.00000005 (zzz) 0.00000005 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000002 (xz) 0.00000002 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:20:13]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:20:13]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/amd (141) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.696942470000001 2.696942470000001 4.885434685000000 b 2.696942470000001 -2.696942470000001 4.885434685000000 c 2.696942470000001 2.696942470000001 -4.885434685000000 Atomic positions (fractional): 1 O 0.74847183762830 0.74847183762830 0.00000000000000 15.999 2 O 0.49847183762830 0.99847183762830 0.50000000000000 15.999 3 O 0.00152816237170 0.50152816237170 0.50000000000000 15.999 4 O 0.25152816237170 0.25152816237170 0.00000000000000 15.999 5 Cu 0.37500000000000 0.12500000000000 0.25000000000000 63.546 6 Cu 0.87500000000000 0.12500000000000 0.25000000000000 63.546 7 Cu 0.87500000000000 0.12500000000000 0.75000000000000 63.546 8 Cu 0.87500000000000 0.62500000000000 0.75000000000000 63.546 9 Sr 0.25000000000000 0.75000000000000 0.50000000000000 87.620 10 Sr 0.50000000000000 0.50000000000000 0.00000000000000 87.620 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.787769880000003 0.000000000000000 0.000000000000000 b 0.000000000000000 10.787769880000003 0.000000000000000 c 0.000000000000000 0.000000000000000 9.770869370000000 Atomic positions (fractional): 1 O 0.25000000000000 0.25000000000000 0.24847183762830 15.999 > 1 2 O 0.75000000000000 0.25000000000000 0.24847183762830 15.999 > 1 3 O 0.25000000000000 0.75000000000000 0.24847183762830 15.999 > 1 4 O 0.75000000000000 0.75000000000000 0.24847183762830 15.999 > 1 5 O 0.25000000000000 0.00000000000000 0.49847183762830 15.999 > 5 6 O 0.75000000000000 0.00000000000000 0.49847183762830 15.999 > 5 7 O 0.25000000000000 0.50000000000000 0.49847183762830 15.999 > 5 8 O 0.75000000000000 0.50000000000000 0.49847183762830 15.999 > 5 9 O 0.25000000000000 0.00000000000000 0.00152816237170 15.999 > 9 10 O 0.75000000000000 0.00000000000000 0.00152816237170 15.999 > 9 11 O 0.25000000000000 0.50000000000000 0.00152816237170 15.999 > 9 12 O 0.75000000000000 0.50000000000000 0.00152816237170 15.999 > 9 13 O 0.00000000000000 0.00000000000000 0.25152816237170 15.999 > 13 14 O 0.50000000000000 0.00000000000000 0.25152816237170 15.999 > 13 15 O 0.00000000000000 0.50000000000000 0.25152816237170 15.999 > 13 16 O 0.50000000000000 0.50000000000000 0.25152816237170 15.999 > 13 17 O 0.00000000000000 0.00000000000000 0.74847183762830 15.999 > 1 18 O 0.50000000000000 0.00000000000000 0.74847183762830 15.999 > 1 19 O 0.00000000000000 0.50000000000000 0.74847183762830 15.999 > 1 20 O 0.50000000000000 0.50000000000000 0.74847183762830 15.999 > 1 21 O 0.00000000000000 0.25000000000000 0.99847183762830 15.999 > 5 22 O 0.50000000000000 0.25000000000000 0.99847183762830 15.999 > 5 23 O 0.00000000000000 0.75000000000000 0.99847183762830 15.999 > 5 24 O 0.50000000000000 0.75000000000000 0.99847183762830 15.999 > 5 25 O 0.00000000000000 0.25000000000000 0.50152816237170 15.999 > 9 26 O 0.50000000000000 0.25000000000000 0.50152816237170 15.999 > 9 27 O 0.00000000000000 0.75000000000000 0.50152816237170 15.999 > 9 28 O 0.50000000000000 0.75000000000000 0.50152816237170 15.999 > 9 29 O 0.25000000000000 0.25000000000000 0.75152816237170 15.999 > 13 30 O 0.75000000000000 0.25000000000000 0.75152816237170 15.999 > 13 31 O 0.25000000000000 0.75000000000000 0.75152816237170 15.999 > 13 32 O 0.75000000000000 0.75000000000000 0.75152816237170 15.999 > 13 33 Cu 0.00000000000000 0.12500000000000 0.12500000000000 63.546 > 33 34 Cu 0.50000000000000 0.12500000000000 0.12500000000000 63.546 > 33 35 Cu 0.00000000000000 0.62500000000000 0.12500000000000 63.546 > 33 36 Cu 0.50000000000000 0.62500000000000 0.12500000000000 63.546 > 33 37 Cu 0.37500000000000 0.25000000000000 0.37500000000000 63.546 > 37 38 Cu 0.87500000000000 0.25000000000000 0.37500000000000 63.546 > 37 39 Cu 0.37500000000000 0.75000000000000 0.37500000000000 63.546 > 37 40 Cu 0.87500000000000 0.75000000000000 0.37500000000000 63.546 > 37 41 Cu 0.00000000000000 0.37500000000000 0.12500000000000 63.546 > 41 42 Cu 0.50000000000000 0.37500000000000 0.12500000000000 63.546 > 41 43 Cu 0.00000000000000 0.87500000000000 0.12500000000000 63.546 > 41 44 Cu 0.50000000000000 0.87500000000000 0.12500000000000 63.546 > 41 45 Cu 0.12500000000000 0.25000000000000 0.37500000000000 63.546 > 45 46 Cu 0.62500000000000 0.25000000000000 0.37500000000000 63.546 > 45 47 Cu 0.12500000000000 0.75000000000000 0.37500000000000 63.546 > 45 48 Cu 0.62500000000000 0.75000000000000 0.37500000000000 63.546 > 45 49 Cu 0.25000000000000 0.37500000000000 0.62500000000000 63.546 > 33 50 Cu 0.75000000000000 0.37500000000000 0.62500000000000 63.546 > 33 51 Cu 0.25000000000000 0.87500000000000 0.62500000000000 63.546 > 33 52 Cu 0.75000000000000 0.87500000000000 0.62500000000000 63.546 > 33 53 Cu 0.12500000000000 0.00000000000000 0.87500000000000 63.546 > 37 54 Cu 0.62500000000000 0.00000000000000 0.87500000000000 63.546 > 37 55 Cu 0.12500000000000 0.50000000000000 0.87500000000000 63.546 > 37 56 Cu 0.62500000000000 0.50000000000000 0.87500000000000 63.546 > 37 57 Cu 0.25000000000000 0.12500000000000 0.62500000000000 63.546 > 41 58 Cu 0.75000000000000 0.12500000000000 0.62500000000000 63.546 > 41 59 Cu 0.25000000000000 0.62500000000000 0.62500000000000 63.546 > 41 60 Cu 0.75000000000000 0.62500000000000 0.62500000000000 63.546 > 41 61 Cu 0.37500000000000 0.00000000000000 0.87500000000000 63.546 > 45 62 Cu 0.87500000000000 0.00000000000000 0.87500000000000 63.546 > 45 63 Cu 0.37500000000000 0.50000000000000 0.87500000000000 63.546 > 45 64 Cu 0.87500000000000 0.50000000000000 0.87500000000000 63.546 > 45 65 Sr 0.25000000000000 0.00000000000000 0.25000000000000 87.620 > 65 66 Sr 0.75000000000000 0.00000000000000 0.25000000000000 87.620 > 65 67 Sr 0.25000000000000 0.50000000000000 0.25000000000000 87.620 > 65 68 Sr 0.75000000000000 0.50000000000000 0.25000000000000 87.620 > 65 69 Sr 0.25000000000000 0.25000000000000 0.00000000000000 87.620 > 69 70 Sr 0.75000000000000 0.25000000000000 0.00000000000000 87.620 > 69 71 Sr 0.25000000000000 0.75000000000000 0.00000000000000 87.620 > 69 72 Sr 0.75000000000000 0.75000000000000 0.00000000000000 87.620 > 69 73 Sr 0.00000000000000 0.25000000000000 0.75000000000000 87.620 > 65 74 Sr 0.50000000000000 0.25000000000000 0.75000000000000 87.620 > 65 75 Sr 0.00000000000000 0.75000000000000 0.75000000000000 87.620 > 65 76 Sr 0.50000000000000 0.75000000000000 0.75000000000000 87.620 > 65 77 Sr 0.00000000000000 0.00000000000000 0.50000000000000 87.620 > 69 78 Sr 0.50000000000000 0.00000000000000 0.50000000000000 87.620 > 69 79 Sr 0.00000000000000 0.50000000000000 0.50000000000000 87.620 > 69 80 Sr 0.50000000000000 0.50000000000000 0.50000000000000 87.620 > 69 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.5575141 0.0000000 0.0000000 0.0000000 6.5575141 0.0000000 0.0000000 0.0000000 5.9739506 -------------------------- Born effective charges -------------------------- 1 O -2.1914028 0.0000000 0.0000000 0.0000000 -1.5828566 0.0000000 0.0000000 0.0000000 -2.2306175 2 O -1.5828566 0.0000000 0.0000000 0.0000000 -2.1914028 0.0000000 0.0000000 0.0000000 -2.2306175 3 O -2.1914028 0.0000000 0.0000000 0.0000000 -1.5828566 0.0000000 0.0000000 0.0000000 -2.2306175 4 O -1.5828566 0.0000000 0.0000000 0.0000000 -2.1914028 0.0000000 0.0000000 0.0000000 -2.2306175 5 Cu -0.0188821 0.0000000 0.0000000 0.0000000 1.0419114 -0.6128234 0.0000000 -0.2734735 0.7541621 6 Cu 1.0419114 0.0000000 0.6128234 0.0000000 -0.0188821 0.0000000 0.2734735 0.0000000 0.7541621 7 Cu -0.0188821 0.0000000 0.0000000 0.0000000 1.0419114 0.6128234 0.0000000 0.2734735 0.7541621 8 Cu 1.0419114 0.0000000 -0.6128234 0.0000000 -0.0188821 0.0000000 -0.2734735 0.0000000 0.7541621 9 Sr 2.7512301 0.0000000 0.0000000 0.0000000 2.7512301 0.0000000 0.0000000 0.0000000 2.9529107 10 Sr 2.7512301 0.0000000 0.0000000 0.0000000 2.7512301 0.0000000 0.0000000 0.0000000 2.9529107 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000005 (zzz) 0.00000005 (zzz) 0.00000005 (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 ... Generalized regular grid: [ 1 9 90 ] Grid generation matrix: [ 0 9 9 ] [ 9 0 9 ] [ 5 5 0 ] 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: 0.21 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: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.10e-05 6.10e-05 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 1.448 ( -0.000 0.000 0.000) 0.000 1.448 ( 0.000 0.000 0.000) 0.000 2.267 ( 0.000 0.000 -0.000) 0.000 3.194 ( 0.000 0.000 0.000) 0.000 3.194 ( -0.000 0.000 0.000) 0.000 3.704 ( 0.000 0.000 -0.000) 0.000 3.704 ( 0.000 -0.000 0.000) 0.000 3.715 ( -0.000 0.000 0.000) 0.000 3.952 ( 0.000 0.000 0.000) 0.000 3.952 ( 0.000 -0.000 0.000) 0.000 4.009 ( 0.000 -0.000 0.000) 0.000 4.211 ( 0.000 -0.000 0.000) 0.000 4.452 ( 0.000 0.000 0.000) 0.000 4.452 ( -0.000 0.000 0.000) 0.000 5.478 ( -0.000 0.000 -0.000) 0.000 6.116 ( 0.000 0.000 0.000) 0.000 6.714 ( -0.000 0.000 -0.000) 0.000 7.346 ( 0.000 0.000 0.000) 0.000 7.346 ( 0.000 -0.000 0.000) 0.000 15.310 ( 0.000 0.000 -0.000) 0.000 15.310 ( 0.000 -0.000 0.000) 0.000 16.314 ( 0.000 0.000 0.000) 0.000 16.328 ( 0.000 0.000 -0.000) 0.000 17.741 ( 0.000 -0.000 0.000) 0.000 17.741 ( 0.000 -0.000 -0.000) 0.000 18.092 ( 0.000 0.000 -0.000) 0.000 18.534 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 1 (2/90) ======================= q-point: ( 0.00 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.10e-05 6.10e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.580 ( 13.862 13.862 0.000) 19.604 0.760 ( 18.190 18.190 0.000) 25.725 1.197 ( 27.168 27.168 0.000) 38.421 1.584 ( 6.020 6.020 0.000) 8.514 1.638 ( 6.056 6.056 0.000) 8.564 2.220 ( -2.204 -2.204 0.000) 3.116 3.264 ( 2.837 2.837 0.000) 4.013 3.434 ( 0.609 0.609 0.000) 0.861 3.487 ( -6.978 -6.978 0.000) 9.868 3.550 ( -3.977 -3.977 0.000) 5.624 3.830 ( 2.061 2.061 0.000) 2.914 3.883 ( -3.101 -3.101 0.000) 4.386 3.957 ( -6.735 -6.735 0.000) 9.524 4.122 ( 2.436 2.436 0.000) 3.446 4.667 ( -4.514 -4.514 0.000) 6.383 4.789 ( 14.873 14.873 0.000) 21.033 4.856 ( 13.530 13.530 0.000) 19.134 5.505 ( 1.318 1.318 0.000) 1.864 6.064 ( -2.360 -2.360 0.000) 3.338 6.638 ( -3.525 -3.525 0.000) 4.985 7.331 ( -0.783 -0.783 0.000) 1.107 8.305 ( -0.672 -0.672 0.000) 0.950 15.322 ( 0.618 0.618 0.000) 0.874 15.400 ( 4.331 4.331 0.000) 6.125 16.266 ( -2.826 -2.826 0.000) 3.996 16.365 ( 2.378 2.378 0.000) 3.362 17.751 ( 0.345 0.345 0.000) 0.488 18.071 ( -1.026 -1.026 0.000) 1.451 18.516 ( -2.115 -2.115 0.000) 2.991 18.517 ( -0.864 -0.864 0.000) 1.222 ======================= Grid point 2 (3/90) ======================= q-point: ( 0.00 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.10e-05 6.10e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.133 ( 12.888 12.888 0.000) 18.226 1.488 ( 17.019 17.019 0.000) 24.068 1.797 ( 6.122 6.122 0.000) 8.658 1.884 ( 7.913 7.913 0.000) 11.191 2.100 ( -3.303 -3.303 0.000) 4.671 2.381 ( 24.883 24.883 0.000) 35.190 3.234 ( -4.828 -4.828 0.000) 6.827 3.356 ( 0.706 0.706 0.000) 0.998 3.394 ( -3.551 -3.551 0.000) 5.022 3.473 ( 1.403 1.403 0.000) 1.984 3.708 ( -5.455 -5.455 0.000) 7.714 3.727 ( -4.016 -4.016 0.000) 5.679 3.865 ( -0.673 -0.673 0.000) 0.952 4.166 ( -0.362 -0.362 0.000) 0.512 4.397 ( -8.399 -8.399 0.000) 11.878 5.422 ( 9.805 9.805 0.000) 13.867 5.451 ( 14.766 14.766 0.000) 20.882 5.587 ( 2.696 2.696 0.000) 3.813 6.020 ( 4.681 4.681 0.000) 6.620 6.446 ( -5.448 -5.448 0.000) 7.704 7.273 ( -2.166 -2.166 0.000) 3.063 8.251 ( -2.147 -2.147 0.000) 3.037 15.367 ( 1.679 1.679 0.000) 2.375 15.658 ( 7.999 7.999 0.000) 11.313 16.119 ( -4.018 -4.018 0.000) 5.682 16.497 ( 3.786 3.786 0.000) 5.355 17.759 ( -0.041 -0.041 0.000) 0.058 18.008 ( -1.970 -1.970 0.000) 2.787 18.392 ( -3.745 -3.745 0.000) 5.296 18.457 ( -2.116 -2.116 0.000) 2.992 ======================= Grid point 3 (4/90) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.10e-05 6.10e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.638 ( 11.588 11.588 0.000) 16.387 1.989 ( -1.575 -1.575 0.000) 2.228 1.989 ( 3.010 3.010 0.000) 4.257 2.134 ( 11.915 11.915 0.000) 16.851 2.209 ( 9.555 9.555 0.000) 13.513 3.118 ( -0.533 -0.533 0.000) 0.754 3.254 ( -3.358 -3.358 0.000) 4.748 3.280 ( -4.030 -4.030 0.000) 5.700 3.291 ( 16.143 16.143 0.000) 22.830 3.493 ( -5.149 -5.149 0.000) 7.282 3.590 ( -2.451 -2.451 0.000) 3.466 3.603 ( 7.617 7.617 0.000) 10.772 3.763 ( -4.154 -4.154 0.000) 5.874 4.005 ( -9.985 -9.985 0.000) 14.120 4.090 ( -3.229 -3.229 0.000) 4.567 5.335 ( -8.960 -8.960 0.000) 12.672 5.720 ( 3.596 3.596 0.000) 5.085 6.023 ( 11.600 11.600 0.000) 16.404 6.234 ( -3.416 -3.416 0.000) 4.831 6.615 ( 18.359 18.359 0.000) 25.963 7.142 ( -4.337 -4.337 0.000) 6.133 8.108 ( -5.058 -5.058 0.000) 7.153 15.464 ( 2.995 2.995 0.000) 4.236 15.949 ( -4.153 -4.153 0.000) 5.873 16.034 ( 9.798 9.798 0.000) 13.857 16.642 ( 2.614 2.614 0.000) 3.697 17.751 ( -0.157 -0.157 0.000) 0.222 17.914 ( -2.451 -2.451 0.000) 3.466 18.231 ( -3.652 -3.652 0.000) 5.165 18.343 ( -3.337 -3.337 0.000) 4.720 ======================= Grid point 4 (5/90) ======================= q-point: ( 0.00 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.10e-05 6.10e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.986 ( 1.186 1.186 0.000) 1.677 2.036 ( -0.529 -0.529 0.000) 0.748 2.074 ( 9.105 9.105 0.000) 12.876 2.307 ( -1.030 -1.030 0.000) 1.457 2.743 ( 12.249 12.249 0.000) 17.322 3.100 ( -4.690 -4.690 0.000) 6.632 3.131 ( -1.411 -1.411 0.000) 1.995 3.203 ( 4.675 4.675 0.000) 6.612 3.255 ( -6.470 -6.470 0.000) 9.149 3.459 ( -5.459 -5.459 0.000) 7.720 3.527 ( -0.410 -0.410 0.000) 0.580 3.583 ( -3.377 -3.377 0.000) 4.776 3.746 ( 1.292 1.292 0.000) 1.828 3.916 ( -4.905 -4.905 0.000) 6.937 4.229 ( 16.946 16.946 0.000) 23.966 4.862 ( -13.575 -13.575 0.000) 19.199 5.870 ( 3.578 3.578 0.000) 5.060 6.019 ( -3.766 -3.766 0.000) 5.326 6.545 ( 10.284 10.284 0.000) 14.543 6.906 ( -7.206 -7.206 0.000) 10.191 7.312 ( 14.779 14.779 0.000) 20.901 7.813 ( -9.521 -9.521 0.000) 13.464 15.609 ( 3.931 3.931 0.000) 5.559 15.778 ( -4.177 -4.177 0.000) 5.907 16.419 ( 8.215 8.215 0.000) 11.618 16.653 ( -2.655 -2.655 0.000) 3.755 17.761 ( 0.772 0.772 0.000) 1.092 17.819 ( -2.001 -2.001 0.000) 2.830 18.138 ( -0.344 -0.344 0.000) 0.486 18.203 ( -3.019 -3.019 0.000) 4.270 ======================= Grid point 9 (6/90) ======================= q-point: ( 0.21 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.10e-05 6.10e-05 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.851 ( -0.000 14.216 8.345) 16.484 1.131 ( -0.000 14.893 20.630) 25.444 1.498 ( -0.000 2.116 1.316) 2.492 1.822 ( 0.000 14.970 0.556) 14.981 2.004 ( -0.000 17.260 9.823) 19.860 2.173 ( 0.000 8.966 4.014) 9.823 3.124 ( -0.000 -3.290 -0.521) 3.331 3.222 ( -0.000 -12.698 -4.790) 13.572 3.425 ( 0.000 -3.085 -3.596) 4.738 3.517 ( 0.000 0.435 -2.215) 2.257 3.853 ( 0.000 -3.144 -2.651) 4.113 3.866 ( 0.000 2.555 1.149) 2.802 3.953 ( -0.000 -2.972 0.910) 3.108 4.288 ( 0.000 5.840 2.497) 6.352 4.304 ( 0.000 -4.927 -8.630) 9.938 4.948 ( 0.000 16.205 -2.413) 16.384 5.095 ( 0.000 21.929 -3.476) 22.203 5.226 ( 0.000 5.132 -24.937) 25.460 6.254 ( -0.000 -5.862 14.071) 15.243 6.648 ( -0.000 -6.615 2.577) 7.099 7.109 ( -0.000 -12.808 2.597) 13.068 8.340 ( 0.000 9.735 -9.718) 13.755 15.306 ( 0.000 0.164 -0.648) 0.668 15.543 ( 0.000 8.955 3.116) 9.482 16.286 ( 0.000 -0.755 -1.540) 1.715 16.379 ( 0.000 2.614 0.684) 2.702 17.758 ( 0.000 0.533 0.285) 0.605 17.950 ( 0.000 2.276 -4.946) 5.445 18.430 ( 0.000 -4.429 -3.756) 5.807 18.725 ( -0.000 -12.903 16.980) 21.326 ======================= Grid point 10 (7/90) ======================= q-point: ( 0.21 -0.01 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.10e-05 6.10e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.311 ( 16.105 9.489 3.698) 19.055 1.461 ( 4.616 11.334 14.485) 18.963 1.682 ( 9.706 4.867 0.642) 10.877 1.956 ( 0.928 -2.521 -5.183) 5.837 2.140 ( -0.392 9.823 2.214) 10.077 2.785 ( 5.873 28.467 4.993) 29.493 2.982 ( 3.238 -11.211 -3.957) 12.322 3.130 ( 5.434 -4.954 0.514) 7.371 3.264 ( 0.372 -9.218 -0.535) 9.241 3.580 ( -0.361 2.345 -4.036) 4.682 3.738 ( -5.785 -1.079 -1.071) 5.982 3.830 ( -5.004 -0.995 1.283) 5.261 3.902 ( 0.432 -1.070 4.115) 4.274 4.167 ( 0.072 -7.635 -1.081) 7.711 4.337 ( -4.815 2.345 2.006) 5.718 5.110 ( -0.101 -0.168 -17.738) 17.739 5.506 ( 7.354 12.781 -4.966) 15.560 5.685 ( 10.002 20.411 -2.645) 22.883 6.112 ( 1.503 -4.863 5.958) 7.836 6.515 ( -6.351 -0.526 2.439) 6.824 6.905 ( 10.033 -18.135 2.643) 20.893 8.418 ( -7.528 5.828 -4.535) 10.546 15.350 ( 3.712 -0.113 0.762) 3.791 15.766 ( 2.521 10.376 2.463) 10.958 16.199 ( -3.555 -3.394 4.618) 6.744 16.477 ( 0.194 5.989 -5.955) 8.448 17.771 ( 0.070 0.447 0.546) 0.709 17.960 ( 0.418 -1.952 -0.064) 1.997 18.285 ( 0.480 -8.684 -2.101) 8.948 18.547 ( -4.267 -1.327 4.465) 6.317 ======================= Grid point 11 (8/90) ======================= q-point: ( 0.21 -0.01 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.10e-05 6.10e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.721 ( 4.174 2.627 -2.962) 5.753 1.798 ( 10.889 7.498 4.206) 13.874 1.852 ( 6.962 -0.767 -5.090) 8.658 2.166 ( 13.752 6.708 3.894) 15.789 2.338 ( 2.333 8.208 6.839) 10.935 2.883 ( 5.406 -7.374 -3.392) 9.753 3.061 ( 1.817 -11.208 -0.984) 11.397 3.107 ( 5.086 -6.696 4.266) 9.429 3.381 ( 3.825 9.664 -7.078) 12.575 3.507 ( -1.778 -6.052 -4.553) 7.779 3.601 ( -6.401 0.934 2.351) 6.883 3.788 ( -5.226 6.654 -0.635) 8.485 3.879 ( -0.913 -0.309 -0.652) 1.164 4.018 ( -0.181 -1.948 12.853) 13.001 4.220 ( -8.285 1.209 0.717) 8.403 5.079 ( -3.381 0.829 -12.829) 13.293 5.748 ( 6.430 -6.135 -2.167) 9.147 6.028 ( 7.248 5.682 1.159) 9.282 6.330 ( -8.012 1.614 3.399) 8.851 6.532 ( 15.374 10.508 -4.697) 19.205 6.779 ( 14.550 -14.003 4.484) 20.685 8.277 ( -11.976 -0.109 -1.693) 12.096 15.451 ( 5.667 0.586 2.175) 6.098 15.985 ( 0.332 -2.856 2.936) 4.109 16.111 ( 0.649 8.366 2.868) 8.868 16.583 ( 0.295 2.647 -7.733) 8.179 17.783 ( -0.089 0.915 1.624) 1.866 17.898 ( 0.151 -3.942 3.716) 5.420 18.144 ( -0.038 -4.751 -3.702) 6.023 18.436 ( -7.229 1.467 0.149) 7.377 ======================= Grid point 12 (9/90) ======================= q-point: ( 0.21 -0.01 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.10e-05 6.10e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.754 ( 1.586 -1.494 -11.095) 11.307 1.931 ( 0.353 2.648 -4.739) 5.440 2.218 ( 11.852 3.832 4.789) 13.345 2.426 ( 2.820 2.791 10.145) 10.893 2.647 ( 11.646 -0.198 -1.721) 11.774 2.806 ( 4.990 -13.948 -3.504) 15.223 2.924 ( 6.734 -2.868 5.679) 9.264 3.114 ( 7.385 -3.196 1.590) 8.203 3.267 ( -6.349 -7.749 5.057) 11.222 3.325 ( -0.332 -8.839 -1.208) 8.927 3.588 ( -3.812 3.527 -3.181) 6.090 3.760 ( -5.782 0.657 4.220) 7.189 3.844 ( -2.300 8.000 -1.146) 8.403 4.002 ( -8.105 0.334 -3.971) 9.032 4.328 ( 5.432 8.658 -2.549) 10.534 4.985 ( -10.920 5.218 2.911) 12.448 5.716 ( 5.078 -6.228 -8.400) 11.625 6.164 ( -5.736 2.414 6.340) 8.884 6.319 ( 14.614 -5.040 -0.917) 15.486 6.555 ( 11.414 -18.529 1.826) 21.839 7.309 ( 15.028 15.745 -2.083) 21.866 7.921 ( -14.435 -7.337 0.470) 16.200 15.598 ( 6.089 1.104 2.181) 6.562 15.830 ( -2.947 -4.822 5.909) 8.176 16.381 ( 5.816 6.414 -3.048) 9.179 16.564 ( -1.770 -3.290 -6.767) 7.730 17.800 ( 0.198 0.455 2.967) 3.009 17.831 ( 0.337 -2.564 4.346) 5.057 18.107 ( -0.864 1.726 -5.318) 5.657 18.316 ( -7.737 2.894 0.497) 8.276 ======================= Grid point 17 (10/90) ======================= q-point: ( 0.21 -0.01 -0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.10e-05 6.10e-05 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.857 ( -15.702 15.702 8.816) 23.893 0.862 ( -12.678 12.678 15.149) 23.473 1.515 ( -8.939 8.939 16.972) 21.163 1.593 ( -5.880 5.880 0.932) 8.367 1.716 ( -13.725 13.725 18.625) 26.901 2.165 ( 2.352 -2.352 -5.326) 6.280 3.274 ( -3.698 3.698 0.415) 5.246 3.327 ( -1.562 1.562 -7.821) 8.127 3.418 ( 6.069 -6.069 -5.950) 10.444 3.544 ( 4.325 -4.325 -2.516) 6.614 3.817 ( -3.563 3.563 -1.791) 5.347 3.882 ( 3.360 -3.360 -0.048) 4.752 3.957 ( 6.186 -6.186 0.230) 8.751 4.159 ( -1.742 1.742 3.172) 4.016 4.401 ( -4.060 4.060 -12.989) 14.202 4.742 ( -14.789 14.789 -4.334) 21.359 4.845 ( -14.093 14.093 -3.218) 20.189 5.168 ( -0.603 0.603 -23.449) 23.465 6.306 ( 1.651 -1.651 14.974) 15.155 6.738 ( 10.266 -10.266 5.428) 15.500 7.364 ( 0.734 -0.734 3.020) 3.193 8.118 ( -4.689 4.689 -13.963) 15.458 15.357 ( -1.397 1.397 1.718) 2.618 15.393 ( -4.418 4.418 -0.638) 6.281 16.287 ( -1.930 1.930 -5.879) 6.482 16.340 ( 2.833 -2.833 6.797) 7.890 17.755 ( -0.386 0.386 0.424) 0.691 17.909 ( -3.839 3.839 -6.537) 8.498 18.470 ( 0.968 -0.968 -4.267) 4.481 18.939 ( 15.598 -15.598 23.301) 32.086 ======================= Grid point 18 (11/90) ======================= q-point: ( 0.42 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.10e-05 6.10e-05 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.312 ( -0.000 2.394 1.583) 2.870 1.639 ( 0.000 -1.503 -5.574) 5.773 1.743 ( 0.000 5.340 2.644) 5.959 1.972 ( -0.000 2.718 8.423) 8.851 2.470 ( -0.000 11.093 7.450) 13.363 2.653 ( -0.000 -6.559 -3.220) 7.307 2.971 ( 0.000 -4.152 -7.924) 8.946 3.022 ( -0.000 -1.518 0.230) 1.535 3.133 ( 0.000 1.012 -2.907) 3.078 3.453 ( 0.000 -1.177 -2.721) 2.964 3.783 ( 0.000 0.461 -0.283) 0.541 3.864 ( -0.000 -1.263 -0.538) 1.373 3.924 ( -0.000 0.661 2.450) 2.538 4.344 ( -0.000 -1.423 13.824) 13.897 4.481 ( 0.000 1.491 0.809) 1.697 4.894 ( 0.000 11.040 -5.582) 12.371 5.334 ( 0.000 -6.976 -11.042) 13.061 5.967 ( 0.000 21.359 -3.704) 21.678 6.036 ( -0.000 -1.488 -0.436) 1.551 6.443 ( -0.000 -19.710 3.350) 19.992 6.666 ( -0.000 0.400 2.757) 2.786 8.514 ( 0.000 2.488 -1.999) 3.191 15.299 ( 0.000 -0.035 -0.238) 0.241 15.962 ( -0.000 3.879 2.556) 4.646 16.225 ( 0.000 0.314 -1.345) 1.381 16.540 ( 0.000 2.490 0.870) 2.638 17.781 ( 0.000 0.227 0.104) 0.249 17.939 ( -0.000 0.218 0.141) 0.260 18.055 ( -0.000 -5.858 -2.356) 6.314 18.645 ( -0.000 -0.884 2.137) 2.312 ======================= Grid point 19 (12/90) ======================= q-point: (-0.58 -0.02 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.10e-05 6.10e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.490 ( 13.866 -0.024 -0.088) 13.866 1.591 ( -1.347 0.147 -4.685) 4.877 1.954 ( 11.269 -1.951 -3.189) 11.873 1.995 ( -0.224 2.324 3.215) 3.973 2.592 ( 0.146 -4.694 -1.253) 4.860 2.652 ( 3.881 1.451 2.339) 4.758 2.780 ( 3.813 -7.453 8.994) 12.287 3.030 ( 2.721 -1.447 3.933) 4.997 3.201 ( 1.325 0.003 -6.122) 6.264 3.414 ( -0.806 -0.985 -0.128) 1.279 3.792 ( -4.608 1.772 1.243) 5.091 3.811 ( -0.006 -0.744 -2.100) 2.228 3.984 ( -2.089 6.691 -5.851) 9.130 4.270 ( -3.733 -2.403 12.030) 12.823 4.423 ( -4.789 -0.041 1.184) 4.934 5.079 ( -2.684 0.320 -18.013) 18.215 5.268 ( 11.386 -1.399 4.848) 12.454 5.962 ( 2.601 -10.118 1.817) 10.604 6.045 ( 8.876 -15.595 3.896) 18.362 6.595 ( -3.985 2.295 2.611) 5.289 6.641 ( 9.598 16.863 -2.137) 19.520 8.411 ( -6.991 -5.339 0.802) 8.833 15.352 ( 5.351 -0.222 0.482) 5.377 15.937 ( 1.543 -6.696 4.553) 8.243 16.308 ( -0.458 6.694 -6.137) 9.093 16.485 ( -3.263 -3.755 0.234) 4.980 17.806 ( 1.914 -0.293 0.556) 2.015 17.905 ( 0.204 -2.849 3.517) 4.531 18.044 ( -0.482 4.468 -2.217) 5.011 18.626 ( -5.174 4.086 -1.073) 6.680 ======================= Grid point 20 (13/90) ======================= q-point: (-0.58 -0.02 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.10e-05 6.10e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.597 ( -0.776 1.830 -2.086) 2.882 1.820 ( 14.265 -0.035 -0.846) 14.290 1.950 ( 5.781 -3.533 -6.334) 9.275 2.192 ( 11.721 -5.085 -3.562) 13.264 2.276 ( 1.724 -20.328 -4.492) 20.889 2.762 ( 1.614 1.523 10.586) 10.816 2.927 ( 6.487 3.236 3.821) 8.194 3.044 ( 0.981 -1.045 7.199) 7.341 3.171 ( 2.059 -4.487 4.116) 6.428 3.379 ( -0.542 -2.020 7.229) 7.526 3.712 ( -5.536 3.316 -1.992) 6.754 3.818 ( -0.103 0.340 -2.801) 2.824 4.036 ( -3.793 2.352 -5.439) 7.036 4.162 ( -7.476 6.218 3.676) 10.395 4.343 ( -1.474 -0.925 2.480) 3.030 4.971 ( 1.615 -5.212 -27.684) 28.216 5.540 ( 12.322 -2.527 11.026) 16.727 5.839 ( 16.460 -18.050 3.405) 24.665 5.942 ( 2.653 -7.196 7.891) 11.004 6.453 ( -6.925 1.063 2.310) 7.378 7.290 ( 12.622 16.030 -3.579) 20.714 8.039 ( -10.669 -10.557 3.368) 15.382 15.496 ( 7.563 -0.091 1.233) 7.664 15.795 ( 2.345 -9.711 3.785) 10.683 16.339 ( 0.454 -5.151 -2.214) 5.625 16.417 ( -2.214 5.325 -6.127) 8.414 17.820 ( 1.595 -1.682 1.124) 2.576 17.869 ( 0.533 -1.242 3.990) 4.213 18.144 ( -2.097 5.831 -0.991) 6.275 18.603 ( -9.250 8.417 -2.026) 12.669 ======================= Grid point 24 (14/90) ======================= q-point: ( 0.42 -0.02 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.10e-05 6.10e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.397 ( -5.432 15.139 4.301) 16.650 1.638 ( -0.461 1.263 -1.535) 2.040 1.730 ( -6.140 5.926 6.664) 10.827 1.943 ( -2.315 3.492 4.223) 5.949 2.181 ( -16.048 0.331 2.352) 16.222 2.845 ( -10.969 2.903 -1.140) 11.404 2.893 ( 8.812 4.228 -4.402) 10.719 3.107 ( 2.231 4.347 -2.870) 5.666 3.237 ( 5.194 -0.494 -2.558) 5.810 3.466 ( -0.420 1.372 -5.806) 5.980 3.752 ( -0.042 -3.221 2.316) 3.967 3.846 ( 1.336 -4.882 -0.070) 5.062 3.959 ( 3.430 0.529 3.398) 4.857 4.320 ( -3.627 -2.683 10.441) 11.374 4.395 ( 0.664 -2.202 6.572) 6.963 4.706 ( -5.724 -2.252 -16.679) 17.777 5.410 ( -11.064 11.177 -5.606) 16.696 5.607 ( -23.073 11.490 -4.413) 26.151 6.127 ( 9.647 -1.665 -4.103) 10.615 6.586 ( -0.794 -6.196 3.058) 6.955 6.971 ( 18.133 10.332 3.441) 21.152 8.312 ( -9.355 -7.021 -5.076) 12.751 15.358 ( 0.101 5.585 -0.095) 5.586 15.808 ( -10.863 1.022 0.157) 10.913 16.259 ( 1.169 0.736 1.671) 2.168 16.427 ( -2.360 -3.887 1.768) 4.879 17.786 ( -0.600 0.910 0.796) 1.350 17.927 ( -1.296 0.709 -2.804) 3.170 18.213 ( 7.388 -0.176 -4.079) 8.441 18.675 ( 7.860 -5.692 6.535) 11.700 ======================= Grid point 25 (15/90) ======================= q-point: ( 0.42 -0.02 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.10e-05 6.10e-05 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.581 ( -9.005 9.005 3.131) 13.114 1.632 ( -9.134 9.134 13.556) 18.725 1.807 ( -6.347 6.347 0.461) 8.988 1.817 ( -4.667 4.667 -2.876) 7.200 2.038 ( -4.973 4.973 0.218) 7.036 2.726 ( -9.893 9.893 7.237) 15.752 3.090 ( 3.025 -3.025 -5.400) 6.889 3.221 ( -0.307 0.307 -8.602) 8.613 3.274 ( 1.626 -1.626 -7.115) 7.477 3.458 ( -3.598 3.598 -1.843) 5.412 3.745 ( 4.682 -4.682 2.008) 6.919 3.745 ( 3.570 -3.570 3.708) 6.264 4.020 ( -1.990 1.990 2.608) 3.837 4.215 ( 2.072 -2.072 2.384) 3.778 4.393 ( -0.496 0.496 13.917) 13.935 4.607 ( 2.060 -2.060 -19.411) 19.629 5.397 ( -16.035 16.035 -4.063) 23.037 5.489 ( -21.856 21.856 -5.440) 31.385 6.285 ( 9.497 -9.497 -8.362) 15.821 6.446 ( 3.008 -3.008 6.813) 8.032 7.400 ( 1.626 -1.626 5.139) 5.630 8.013 ( -1.348 1.348 -8.305) 8.521 15.482 ( -2.799 2.799 1.354) 4.183 15.637 ( -7.725 7.725 -1.132) 10.984 16.274 ( -3.115 3.115 -4.527) 6.317 16.359 ( 4.303 -4.303 8.811) 10.708 17.789 ( -0.651 0.651 1.089) 1.427 17.920 ( -1.528 1.528 -3.663) 4.253 18.291 ( 2.574 -2.574 -5.439) 6.545 18.709 ( 10.983 -10.983 8.415) 17.666 ======================= Grid point 27 (16/90) ======================= q-point: (-0.37 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.10e-05 6.10e-05 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.224 ( 0.000 -6.433 -5.225) 8.288 1.625 ( 0.000 -5.176 -4.455) 6.829 1.644 ( -0.000 -2.655 -1.298) 2.955 1.922 ( 0.000 -1.572 -5.280) 5.509 2.178 ( -0.000 -15.967 -1.872) 16.077 2.814 ( -0.000 -13.232 -0.629) 13.247 2.843 ( 0.000 11.191 5.602) 12.515 3.058 ( -0.000 1.847 1.828) 2.599 3.244 ( 0.000 6.554 1.782) 6.792 3.451 ( -0.000 -1.323 6.207) 6.347 3.782 ( -0.000 0.520 0.477) 0.705 3.903 ( 0.000 2.447 0.235) 2.458 3.954 ( 0.000 1.720 -5.478) 5.742 4.340 ( 0.000 -1.863 -16.052) 16.159 4.431 ( -0.000 -3.352 -1.811) 3.810 4.727 ( -0.000 -4.389 18.538) 19.050 5.286 ( -0.000 -12.434 6.359) 13.966 5.484 ( -0.000 -23.982 4.492) 24.399 6.150 ( 0.000 10.809 3.183) 11.268 6.654 ( 0.000 -0.451 -2.763) 2.800 6.851 ( 0.000 18.324 -3.474) 18.651 8.388 ( -0.000 -9.460 5.327) 10.857 15.296 ( -0.000 -0.297 0.674) 0.737 15.799 ( -0.000 -10.291 -0.411) 10.299 16.249 ( 0.000 0.261 -0.841) 0.881 16.474 ( 0.000 -2.136 -2.374) 3.194 17.774 ( 0.000 -0.405 -0.293) 0.500 17.919 ( -0.000 -1.640 2.698) 3.157 18.214 ( 0.000 7.772 3.562) 8.549 18.735 ( 0.000 8.619 -6.981) 11.092 ======================= Grid point 28 (17/90) ======================= q-point: (-0.37 -0.03 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.10e-05 6.10e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.252 ( 16.606 -7.995 -8.771) 20.411 1.497 ( 4.084 -14.779 -11.015) 18.879 1.646 ( 7.670 -2.219 -3.153) 8.585 1.817 ( -0.106 -10.441 1.351) 10.528 1.986 ( 0.297 -0.308 3.899) 3.923 2.569 ( 4.886 -13.169 -15.395) 20.840 3.103 ( 1.262 8.531 7.967) 11.740 3.156 ( 4.140 2.850 4.539) 6.773 3.300 ( 0.753 0.658 8.706) 8.763 3.434 ( -1.945 -1.958 2.902) 4.005 3.788 ( -1.846 3.726 -1.800) 4.531 3.885 ( -6.524 2.157 -0.651) 6.902 3.955 ( 3.114 -3.918 -4.417) 6.675 4.263 ( -2.367 -1.783 -4.839) 5.674 4.377 ( 1.463 -1.725 -7.381) 7.720 4.667 ( -2.866 0.954 18.476) 18.721 5.068 ( 14.781 -20.138 6.054) 25.704 5.127 ( 11.632 -22.072 5.517) 25.552 6.394 ( -2.481 13.751 1.266) 14.030 6.581 ( -7.786 1.270 -1.632) 8.056 7.293 ( 8.691 12.541 -3.809) 15.726 8.077 ( -5.043 -12.646 8.473) 16.036 15.361 ( 6.399 0.219 0.514) 6.423 15.575 ( 0.296 -11.233 0.393) 11.243 16.225 ( 1.564 -3.094 3.423) 4.872 16.444 ( -3.529 2.901 -7.452) 8.741 17.775 ( 0.714 -0.469 -0.582) 1.034 17.886 ( 1.507 -2.666 3.507) 4.656 18.326 ( -0.974 3.599 4.569) 5.897 18.921 ( -8.416 15.305 -9.439) 19.854 ======================= Grid point 31 (18/90) ======================= q-point: (-0.37 -0.03 0.48) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.10e-05 6.10e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.471 ( 1.996 13.712 -1.448) 13.932 1.611 ( -1.813 -0.556 5.861) 6.160 1.873 ( 6.959 7.079 -5.020) 11.124 1.982 ( 1.072 3.951 -4.321) 5.953 2.474 ( 11.117 0.446 -7.570) 13.457 2.709 ( -6.300 4.858 2.927) 8.477 2.981 ( -4.525 1.049 6.685) 8.141 3.069 ( -1.830 4.119 -0.971) 4.611 3.161 ( 1.786 2.675 4.305) 5.374 3.440 ( -2.107 -0.821 2.921) 3.694 3.766 ( 0.867 -3.390 -1.876) 3.970 3.829 ( -0.841 -1.775 2.044) 2.835 3.901 ( 0.268 -2.103 -2.015) 2.924 4.334 ( -3.064 -1.545 -11.504) 12.005 4.400 ( 2.105 -6.074 -2.123) 6.770 4.893 ( 11.305 -1.292 6.411) 13.061 5.432 ( -7.673 9.127 8.985) 14.930 5.984 ( 6.558 0.720 0.221) 6.601 6.126 ( 12.956 10.087 4.018) 16.904 6.575 ( -18.269 11.566 -3.451) 21.896 6.600 ( 0.462 -6.078 -2.729) 6.678 8.439 ( 2.576 -7.091 1.914) 7.784 15.356 ( -0.111 5.208 -0.196) 5.213 15.984 ( 4.243 2.134 -2.216) 5.241 16.217 ( -0.117 -1.092 -0.042) 1.099 16.497 ( 2.514 -3.452 0.657) 4.321 17.800 ( 0.698 1.517 -0.970) 1.931 17.942 ( 0.090 0.227 -0.080) 0.257 18.057 ( -6.085 0.104 2.892) 6.738 18.592 ( -0.788 -5.013 -1.908) 5.421 ======================= Grid point 32 (19/90) ======================= q-point: ( 0.63 -0.03 -0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.10e-05 6.10e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.574 ( 0.142 0.084 3.957) 3.960 1.818 ( 0.191 12.173 0.521) 12.186 1.982 ( 0.782 4.740 0.746) 4.862 2.256 ( -1.065 15.219 1.613) 15.341 2.599 ( -5.004 0.573 1.077) 5.151 2.726 ( -1.851 2.998 -4.175) 5.463 2.901 ( -2.820 7.309 -6.689) 10.301 3.095 ( -3.565 3.179 -5.702) 7.438 3.242 ( -2.074 2.610 4.367) 5.494 3.404 ( -0.270 -0.298 -0.936) 1.019 3.660 ( 1.538 -6.759 -0.219) 6.935 3.809 ( 0.582 -1.037 1.705) 2.079 3.918 ( 6.954 -4.204 6.084) 10.151 4.134 ( -2.348 -8.815 -5.780) 10.799 4.358 ( -0.333 -1.249 -5.907) 6.047 5.002 ( 4.236 -4.706 16.244) 17.434 5.513 ( -1.750 10.570 -4.832) 11.753 6.051 ( -5.792 7.946 -0.558) 9.849 6.315 ( -18.795 14.747 -3.148) 24.096 6.439 ( 0.270 -8.619 -2.767) 9.056 6.933 ( 17.012 15.966 2.712) 23.488 8.210 ( -5.167 -12.046 -0.830) 13.134 15.494 ( 0.120 7.788 -1.184) 7.879 15.975 ( -7.498 1.575 -5.752) 9.580 16.282 ( 7.491 -1.667 4.625) 8.960 16.433 ( -3.036 -1.120 3.951) 5.107 17.848 ( -0.349 1.864 -1.968) 2.733 17.910 ( -3.000 0.310 -3.149) 4.360 18.029 ( 3.975 -0.993 2.351) 4.724 18.482 ( 3.532 -8.404 1.202) 9.195 ======================= Grid point 33 (20/90) ======================= q-point: ( 0.63 -0.03 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.10e-05 6.10e-05 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.586 ( 0.220 -0.220 2.243) 2.265 1.877 ( 1.134 -1.134 4.365) 4.650 2.238 ( -8.089 8.089 0.053) 11.439 2.361 ( -11.738 11.738 7.152) 18.074 2.422 ( -10.090 10.090 3.454) 14.682 2.770 ( 0.825 -0.825 -12.727) 12.781 3.027 ( -2.664 2.664 0.614) 3.818 3.072 ( -2.169 2.169 -6.778) 7.440 3.240 ( -3.957 3.957 -4.762) 7.348 3.367 ( 0.251 -0.251 -9.736) 9.743 3.610 ( 4.200 -4.200 2.651) 6.505 3.814 ( 0.501 -0.501 5.629) 5.673 3.950 ( 4.163 -4.163 1.339) 6.037 3.994 ( 8.054 -8.054 -0.779) 11.417 4.337 ( -0.804 0.804 -3.908) 4.071 4.976 ( 1.582 -1.582 24.393) 24.496 5.655 ( -0.023 0.023 -15.167) 15.167 6.071 ( -13.041 13.041 0.573) 18.452 6.239 ( -13.685 13.685 -1.290) 19.397 6.345 ( 0.162 -0.162 -4.405) 4.411 7.443 ( 1.748 -1.748 6.281) 6.750 7.875 ( 1.737 -1.737 -4.959) 5.534 15.616 ( -3.521 3.521 -1.434) 5.182 15.869 ( -4.751 4.751 -5.743) 8.839 16.366 ( 2.701 -2.701 8.504) 9.323 16.369 ( -2.293 2.293 2.226) 3.934 17.861 ( -2.332 2.332 -1.230) 3.520 17.876 ( -0.254 0.254 -3.921) 3.937 18.085 ( 3.758 -3.758 0.278) 5.322 18.419 ( 7.826 -7.826 2.205) 11.285 ======================= Grid point 36 (21/90) ======================= q-point: (-0.16 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.10e-05 6.10e-05 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.565 ( 0.000 -12.456 -14.149) 18.851 0.768 ( 0.000 -21.481 -14.849) 26.114 1.418 ( 0.000 -18.460 -38.965) 43.117 1.468 ( 0.000 -0.859 -1.216) 1.489 1.628 ( -0.000 -12.853 -4.338) 13.566 2.191 ( -0.000 2.335 5.138) 5.643 3.171 ( -0.000 1.474 0.870) 1.712 3.347 ( -0.000 -6.772 7.228) 9.905 3.470 ( -0.000 10.106 6.911) 12.243 3.609 ( 0.000 4.467 2.288) 5.019 3.771 ( -0.000 -5.986 2.992) 6.692 3.924 ( 0.000 3.761 1.463) 4.036 4.054 ( 0.000 7.203 -0.693) 7.236 4.158 ( -0.000 -6.629 -3.236) 7.377 4.283 ( -0.000 -8.739 11.972) 14.822 4.581 ( -0.000 -16.678 5.183) 17.465 4.673 ( -0.000 -18.656 3.854) 19.050 5.172 ( -0.000 -1.100 23.543) 23.568 6.325 ( 0.000 1.632 -14.682) 14.772 6.896 ( 0.000 18.511 -9.558) 20.832 7.310 ( 0.000 6.590 -2.832) 7.173 8.081 ( -0.000 -17.128 17.128) 24.222 15.303 ( -0.000 -0.153 0.793) 0.807 15.383 ( -0.000 -6.425 -0.545) 6.448 16.266 ( -0.000 -1.136 5.107) 5.231 16.381 ( 0.000 1.402 -6.143) 6.302 17.749 ( 0.000 -0.326 -0.349) 0.478 17.855 ( -0.000 -6.788 5.795) 8.926 18.479 ( -0.000 1.104 4.129) 4.274 19.158 ( 0.000 30.389 -25.484) 39.660 ======================= Grid point 38 (22/90) ======================= q-point: (-0.16 -0.04 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.10e-05 6.10e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.079 ( 11.921 16.508 -8.377) 22.018 1.208 ( 13.849 8.678 -15.686) 22.653 1.610 ( 2.524 9.219 -0.940) 9.604 1.826 ( 13.669 0.535 -0.114) 13.679 2.069 ( 1.953 3.220 0.764) 3.843 2.203 ( 22.570 6.320 -13.196) 26.898 3.207 ( -7.882 5.068 1.997) 9.581 3.241 ( -7.776 2.875 3.766) 9.106 3.414 ( -3.328 -1.141 2.899) 4.559 3.489 ( 3.785 -2.779 2.548) 5.342 3.790 ( -3.766 -4.128 2.057) 5.954 3.868 ( -2.719 -6.026 -1.527) 6.785 3.892 ( 2.075 0.735 -2.334) 3.208 4.219 ( 3.052 -3.050 -0.600) 4.356 4.373 ( -5.263 1.820 6.187) 8.324 5.047 ( 9.095 5.058 11.367) 15.411 5.182 ( 16.933 8.676 4.495) 19.550 5.279 ( 14.549 8.309 14.124) 21.914 6.242 ( -5.338 -0.763 -13.949) 14.955 6.566 ( -5.411 -6.985 -0.476) 8.849 7.221 ( -12.010 8.077 -2.809) 14.743 8.264 ( 8.287 -6.002 8.560) 13.341 15.354 ( -0.332 3.843 -1.244) 4.053 15.556 ( 9.584 1.810 -1.645) 9.891 16.268 ( -3.178 -2.594 -4.205) 5.874 16.364 ( 4.543 0.249 4.646) 6.503 17.763 ( 0.356 0.316 -0.487) 0.681 17.966 ( 1.333 1.263 4.315) 4.690 18.427 ( -3.904 -0.390 4.078) 5.659 18.658 ( -10.290 -6.028 -14.411) 18.706 ======================= Grid point 39 (23/90) ======================= q-point: (-0.16 -0.04 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.10e-05 6.10e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.546 ( 10.847 6.979 -10.872) 16.869 1.717 ( 4.462 16.241 1.399) 16.901 1.861 ( 0.864 6.293 4.216) 7.624 2.023 ( 6.222 6.658 -2.292) 9.396 2.147 ( 9.318 1.822 -2.889) 9.924 2.964 ( 21.439 10.985 -0.733) 24.100 3.047 ( -7.910 2.466 3.643) 9.051 3.264 ( -7.567 4.736 0.233) 8.929 3.281 ( -5.173 3.500 -0.145) 6.248 3.556 ( 5.304 -3.823 0.625) 6.567 3.605 ( -4.228 -4.864 1.790) 6.688 3.696 ( 0.685 -7.292 -1.056) 7.400 3.918 ( -1.572 0.770 -7.216) 7.426 4.134 ( -6.497 -2.994 -0.203) 7.156 4.214 ( -1.593 -7.018 -1.596) 7.371 5.074 ( 0.025 -2.755 23.024) 23.188 5.739 ( 10.946 13.968 -0.113) 17.746 5.890 ( 7.405 7.467 -5.874) 12.046 6.220 ( 5.374 8.706 2.936) 10.644 6.354 ( 1.837 -6.797 -1.529) 7.205 7.123 ( -14.715 9.076 -3.344) 17.610 8.226 ( 4.007 -9.810 4.052) 11.345 15.439 ( 0.641 4.359 -3.264) 5.483 15.855 ( 10.675 6.217 -0.192) 12.355 16.107 ( -3.821 -4.812 -5.930) 8.539 16.500 ( 4.758 2.032 7.383) 9.015 17.770 ( 0.284 -0.096 -1.188) 1.225 17.964 ( -2.182 -0.140 -0.676) 2.289 18.287 ( -8.119 -0.470 1.554) 8.279 18.427 ( -0.744 -7.016 -1.624) 7.239 ======================= Grid point 40 (24/90) ======================= q-point: (-0.16 -0.04 0.49) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.10e-05 6.10e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.780 ( -0.083 2.753 7.945) 8.409 1.855 ( 4.015 0.610 5.244) 6.633 2.132 ( 3.858 11.772 -7.787) 14.632 2.357 ( 4.344 4.496 -6.175) 8.788 2.495 ( 11.873 12.786 -2.716) 17.659 3.000 ( -6.074 6.091 2.744) 9.029 3.100 ( -8.234 1.711 2.200) 8.692 3.211 ( -7.006 4.077 -4.690) 9.365 3.381 ( -3.277 -6.786 0.011) 7.536 3.450 ( 0.442 -1.052 7.166) 7.257 3.536 ( -0.162 -0.373 0.075) 0.414 3.669 ( 6.829 -5.464 1.208) 8.829 3.813 ( -4.643 -5.047 0.378) 6.868 4.022 ( -2.003 -4.972 -0.589) 5.393 4.120 ( 9.048 4.933 -12.721) 16.372 4.957 ( -1.581 -8.037 12.986) 15.353 5.853 ( -6.903 4.159 -2.039) 8.313 6.118 ( 1.861 -6.871 -2.054) 7.410 6.289 ( 7.288 11.907 0.513) 13.969 6.826 ( 1.196 10.453 5.645) 11.940 7.066 ( -0.122 13.126 -5.039) 14.060 8.017 ( -2.408 -12.349 1.726) 12.699 15.565 ( 2.004 5.141 -3.743) 6.668 15.924 ( -4.320 -4.427 -5.567) 8.322 16.216 ( 9.239 7.567 2.182) 12.140 16.592 ( 0.635 0.272 7.399) 7.431 17.781 ( 0.989 0.121 -2.449) 2.644 17.893 ( -3.168 -0.801 -3.491) 4.782 18.136 ( -4.313 -0.560 2.555) 5.044 18.282 ( 0.646 -7.230 1.410) 7.395 ======================= Grid point 41 (25/90) ======================= q-point: (-0.16 -0.04 -0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.10e-05 6.10e-05 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.797 ( -2.444 2.444 10.892) 11.427 1.907 ( 2.412 -2.412 7.894) 8.600 2.366 ( -1.993 1.993 -7.465) 7.980 2.424 ( 1.206 -1.206 -11.959) 12.080 2.870 ( -6.921 6.921 2.195) 10.031 2.975 ( -9.630 9.630 4.292) 14.279 3.006 ( -0.388 0.388 -4.198) 4.234 3.179 ( -0.096 0.096 -5.066) 5.068 3.242 ( -3.422 3.422 3.060) 5.726 3.320 ( -0.796 0.796 -0.137) 1.135 3.533 ( 0.761 -0.761 0.789) 1.334 3.642 ( 4.839 -4.839 -3.603) 7.734 3.828 ( 2.866 -2.866 1.884) 4.470 3.839 ( 3.344 -3.344 2.515) 5.357 4.451 ( -3.817 3.817 4.268) 6.881 4.743 ( 9.508 -9.508 -4.555) 14.197 5.826 ( -5.581 5.581 4.606) 9.138 6.047 ( 5.011 -5.011 -3.321) 7.826 6.615 ( -8.978 8.978 2.043) 12.861 6.707 ( -5.940 5.940 -2.495) 8.763 7.535 ( -0.933 0.933 3.966) 4.180 7.666 ( 4.011 -4.011 -2.389) 6.155 15.698 ( -2.385 2.385 -2.803) 4.385 15.775 ( 0.977 -0.977 -6.259) 6.409 16.497 ( -0.387 0.387 5.876) 5.901 16.506 ( -0.333 0.333 4.749) 4.773 17.812 ( -0.445 0.445 -3.055) 3.119 17.829 ( -0.055 0.055 -4.355) 4.355 18.098 ( -0.408 0.408 4.574) 4.610 18.194 ( 3.857 -3.857 0.308) 5.464 ======================= Grid point 46 (26/90) ======================= q-point: ( 0.06 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.10e-05 6.10e-05 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.390 ( 0.000 18.608 0.000) 18.608 0.412 ( 0.000 19.912 0.000) 19.912 0.934 ( 0.000 44.539 0.000) 44.539 1.456 ( 0.000 0.844 0.000) 0.844 1.623 ( 0.000 9.209 0.000) 9.209 2.243 ( -0.000 -2.235 -0.000) 2.235 3.177 ( -0.000 -1.617 -0.000) 1.617 3.458 ( 0.000 3.321 0.000) 3.321 3.548 ( -0.000 -12.167 -0.000) 12.167 3.601 ( -0.000 -5.781 -0.000) 5.781 3.803 ( 0.000 3.540 0.000) 3.540 3.947 ( -0.000 -0.451 -0.000) 0.451 4.033 ( -0.000 -7.096 -0.000) 7.096 4.125 ( 0.000 5.212 0.000) 5.212 4.596 ( 0.000 13.572 0.000) 13.572 4.675 ( -0.000 -7.849 -0.000) 7.849 4.714 ( 0.000 18.441 0.000) 18.441 5.521 ( 0.000 3.790 0.000) 3.790 6.086 ( -0.000 -3.027 -0.000) 3.027 6.679 ( -0.000 -3.062 -0.000) 3.062 7.279 ( -0.000 -6.492 -0.000) 6.492 8.359 ( 0.000 3.786 0.000) 3.786 15.311 ( 0.000 0.101 0.000) 0.101 15.359 ( 0.000 4.681 0.000) 4.681 16.312 ( -0.000 -1.505 -0.000) 1.505 16.342 ( 0.000 2.597 0.000) 2.597 17.745 ( 0.000 0.349 0.000) 0.349 18.080 ( -0.000 -1.217 -0.000) 1.217 18.526 ( -0.000 -3.300 -0.000) 3.300 18.527 ( -0.000 -0.512 -0.000) 0.512 ======================= Grid point 47 (27/90) ======================= q-point: ( 0.06 -0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.10e-05 6.10e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.906 ( 8.414 16.793 0.000) 18.782 1.057 ( 22.639 12.752 -0.000) 25.983 1.600 ( 9.568 3.111 -0.000) 10.061 1.822 ( 1.273 16.454 0.000) 16.503 1.988 ( 12.233 32.333 0.000) 34.570 2.157 ( -2.049 -3.795 -0.000) 4.313 3.222 ( 7.681 -4.745 -0.000) 9.028 3.281 ( 0.035 -11.825 -0.000) 11.825 3.443 ( -1.508 -6.802 -0.000) 6.967 3.522 ( -2.285 5.662 0.000) 6.106 3.827 ( -4.865 -4.656 0.000) 6.734 3.842 ( -6.661 -1.253 0.000) 6.778 3.861 ( 0.215 -0.034 -0.000) 0.218 4.208 ( -3.402 5.087 0.000) 6.120 4.487 ( -0.131 -11.775 -0.000) 11.776 5.110 ( 14.075 14.868 0.000) 20.473 5.228 ( 8.751 20.650 0.000) 22.428 5.579 ( -1.819 4.938 0.000) 5.263 5.990 ( 0.084 -4.094 -0.000) 4.095 6.558 ( -4.662 -3.696 0.000) 5.950 7.191 ( 7.875 -11.868 -0.000) 14.243 8.365 ( -7.269 5.188 0.000) 8.931 15.332 ( 1.586 0.413 -0.000) 1.639 15.536 ( 3.801 8.557 0.000) 9.364 16.209 ( -4.431 -2.907 0.000) 5.299 16.439 ( 1.787 4.821 0.000) 5.142 17.758 ( 0.153 0.333 0.000) 0.367 18.031 ( -0.508 -2.919 -0.000) 2.963 18.433 ( -0.305 -5.610 -0.000) 5.618 18.501 ( -1.822 -0.412 0.000) 1.868 ======================= Grid point 48 (28/90) ======================= q-point: ( 0.06 -0.06 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.10e-05 6.10e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.414 ( 9.846 13.981 0.000) 17.100 1.725 ( 20.485 5.684 -0.000) 21.259 1.908 ( 10.490 7.894 -0.000) 13.129 2.030 ( -2.246 -3.258 -0.000) 3.957 2.094 ( 2.440 9.553 0.000) 9.860 2.947 ( 14.653 27.704 0.000) 31.341 3.100 ( 2.272 -7.451 -0.000) 7.790 3.236 ( 6.229 -7.765 -0.000) 9.955 3.280 ( 0.244 -7.672 -0.000) 7.676 3.591 ( -1.971 5.204 0.000) 5.565 3.620 ( -6.755 -3.297 0.000) 7.517 3.677 ( -6.664 0.280 0.000) 6.670 3.825 ( -1.776 -3.089 -0.000) 3.563 4.175 ( -5.628 -12.193 -0.000) 13.429 4.183 ( -5.659 1.525 0.000) 5.861 5.426 ( 1.506 -7.079 -0.000) 7.237 5.669 ( 1.020 4.596 0.000) 4.708 5.779 ( 9.725 14.955 0.000) 17.839 6.241 ( 15.969 14.921 -0.000) 21.855 6.357 ( -6.683 -2.546 0.000) 7.151 7.086 ( 8.451 -14.837 -0.000) 17.075 8.272 ( -10.041 2.556 0.000) 10.361 15.399 ( 3.214 1.408 -0.000) 3.509 15.853 ( 7.341 10.565 0.000) 12.866 16.041 ( -4.789 -3.781 0.000) 6.102 16.589 ( 2.188 4.851 0.000) 5.321 17.758 ( -0.410 0.099 0.000) 0.421 17.945 ( -0.636 -4.135 -0.000) 4.184 18.290 ( -1.764 -5.693 -0.000) 5.960 18.428 ( -4.468 -0.537 0.000) 4.500 ======================= Grid point 49 (29/90) ======================= q-point: ( 0.06 -0.06 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.10e-05 6.10e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.881 ( 9.377 11.787 0.000) 15.062 1.968 ( 0.387 -0.501 -0.000) 0.633 2.001 ( 5.047 -0.687 -0.000) 5.094 2.266 ( 5.110 2.945 -0.000) 5.898 2.465 ( 13.760 12.362 -0.000) 18.498 3.065 ( 5.116 -5.988 -0.000) 7.876 3.090 ( 3.982 -11.553 -0.000) 12.220 3.149 ( 2.598 -5.107 -0.000) 5.730 3.392 ( -7.241 -5.948 0.000) 9.371 3.523 ( -1.597 -5.349 -0.000) 5.582 3.565 ( -1.653 9.487 0.000) 9.630 3.675 ( -4.654 -3.379 0.000) 5.752 3.818 ( -6.449 -5.194 0.000) 8.280 3.934 ( 10.522 20.944 0.000) 23.439 4.048 ( -7.513 -1.074 0.000) 7.589 5.116 ( -10.016 -11.018 -0.000) 14.891 5.801 ( 2.962 3.898 0.000) 4.896 6.104 ( -3.809 -2.294 0.000) 4.447 6.297 ( 11.435 6.395 -0.000) 13.102 6.919 ( 5.844 -15.968 -0.000) 17.004 6.980 ( 17.592 17.091 -0.000) 24.528 8.037 ( -12.304 -3.469 0.000) 12.783 15.522 ( 4.496 2.704 -0.000) 5.247 15.864 ( -4.263 -4.356 -0.000) 6.095 16.239 ( 8.799 9.630 0.000) 13.045 16.679 ( -0.180 0.402 0.000) 0.441 17.756 ( -0.266 0.631 0.000) 0.685 17.847 ( -0.620 -3.695 -0.000) 3.746 18.163 ( -1.523 -2.170 -0.000) 2.651 18.300 ( -6.145 -0.855 0.000) 6.205 ======================= Grid point 50 (30/90) ======================= q-point: ( 0.06 -0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.10e-05 6.10e-05 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.004 ( 0.655 -1.302 0.000) 1.457 2.004 ( 1.302 -0.655 0.000) 1.457 2.240 ( -6.378 -5.003 0.000) 8.106 2.240 ( 5.003 6.378 0.000) 8.106 2.927 ( -1.615 -10.159 0.000) 10.287 2.927 ( 10.159 1.615 0.000) 10.287 3.073 ( 0.836 -9.780 0.000) 9.815 3.073 ( 9.780 -0.836 0.000) 9.815 3.296 ( -3.005 -8.920 0.000) 9.412 3.296 ( 8.920 3.005 0.000) 9.412 3.573 ( -3.400 3.228 0.000) 4.689 3.573 ( -3.228 3.400 0.000) 4.689 3.856 ( -8.005 -0.984 0.000) 8.065 3.856 ( 0.984 8.005 0.000) 8.065 4.594 ( -15.660 -9.797 0.000) 18.473 4.594 ( 9.797 15.660 0.000) 18.473 5.946 ( -2.147 -1.646 0.000) 2.705 5.946 ( 1.646 2.147 0.000) 2.705 6.659 ( 0.398 -15.020 0.000) 15.025 6.659 ( 15.020 -0.398 0.000) 15.025 7.609 ( -14.197 -10.862 0.000) 17.876 7.609 ( 10.862 14.197 0.000) 17.876 15.687 ( -3.291 -4.413 0.000) 5.505 15.687 ( 4.413 3.291 0.000) 5.505 16.561 ( -5.382 -6.189 -0.000) 8.202 16.561 ( 6.189 5.382 -0.000) 8.202 17.780 ( -0.668 -1.374 0.000) 1.528 17.780 ( 1.374 0.668 0.000) 1.528 18.171 ( -3.235 0.368 0.000) 3.255 18.171 ( -0.368 3.235 0.000) 3.255 ======================= Grid point 56 (31/90) ======================= q-point: ( 0.27 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.10e-05 6.10e-05 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.116 ( 0.000 10.804 4.477) 11.695 1.417 ( -0.000 13.064 17.465) 21.811 1.566 ( 0.000 4.827 1.628) 5.094 1.949 ( 0.000 -3.019 -6.286) 6.973 2.146 ( 0.000 9.511 1.897) 9.698 2.725 ( 0.000 30.292 6.096) 30.899 2.943 ( -0.000 -11.988 -4.023) 12.645 3.070 ( -0.000 -3.734 0.522) 3.770 3.260 ( -0.000 -10.119 -0.321) 10.124 3.584 ( 0.000 2.629 -4.956) 5.610 3.804 ( 0.000 -1.411 -1.275) 1.901 3.875 ( -0.000 -1.519 3.505) 3.820 3.909 ( -0.000 -1.644 -0.366) 1.685 4.155 ( -0.000 -7.709 0.326) 7.716 4.393 ( 0.000 4.288 1.642) 4.591 5.095 ( 0.000 -0.302 -11.824) 11.828 5.447 ( 0.000 12.497 -12.037) 17.351 5.564 ( 0.000 23.396 -3.042) 23.593 6.106 ( -0.000 -6.912 7.871) 10.475 6.584 ( -0.000 -0.868 2.872) 3.000 6.787 ( -0.000 -18.212 2.442) 18.374 8.500 ( 0.000 5.620 -4.887) 7.448 15.308 ( 0.000 -0.041 -0.425) 0.427 15.742 ( 0.000 9.891 3.421) 10.466 16.237 ( -0.000 -3.167 2.969) 4.341 16.479 ( 0.000 6.087 -4.357) 7.486 17.769 ( 0.000 0.552 0.187) 0.583 17.954 ( -0.000 -1.679 -0.399) 1.726 18.278 ( -0.000 -9.011 -1.842) 9.197 18.593 ( -0.000 -1.549 5.464) 5.679 ======================= Grid point 57 (32/90) ======================= q-point: ( 0.27 -0.07 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.10e-05 6.10e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.443 ( 14.560 3.676 1.056) 15.054 1.688 ( 2.070 10.338 8.599) 13.605 1.784 ( 4.630 2.854 -4.464) 7.036 1.916 ( 7.509 1.318 -1.090) 7.702 2.319 ( 0.117 6.835 7.489) 10.140 2.776 ( 4.560 -8.347 -3.437) 10.113 3.023 ( 2.524 -5.424 2.792) 6.602 3.032 ( 1.256 -11.588 -0.207) 11.658 3.305 ( 2.902 17.336 -6.902) 18.884 3.533 ( -1.038 -6.872 -5.616) 8.935 3.732 ( -5.390 0.239 1.833) 5.698 3.863 ( -1.910 2.399 -1.062) 3.245 3.882 ( 0.081 3.553 2.534) 4.365 4.033 ( -0.487 -4.526 9.834) 10.837 4.382 ( -6.813 1.624 0.821) 7.052 5.087 ( 2.377 -1.403 -7.870) 8.340 5.624 ( 4.050 -0.909 -9.534) 10.398 5.966 ( -0.481 3.445 2.080) 4.053 6.208 ( 12.171 14.593 -3.789) 19.377 6.496 ( 6.416 -15.731 3.907) 17.433 6.516 ( -1.142 -3.596 4.698) 6.026 8.481 ( -7.248 -0.113 -1.837) 7.478 15.347 ( 3.977 -0.187 0.533) 4.017 15.935 ( 2.476 3.545 0.383) 4.341 16.159 ( -2.911 1.500 6.691) 7.449 16.586 ( -0.491 3.770 -7.046) 8.006 17.782 ( 0.152 0.612 0.626) 0.889 17.893 ( 0.278 -4.179 3.873) 5.705 18.137 ( 0.618 -4.556 -3.951) 6.062 18.560 ( -4.399 2.112 1.090) 5.000 ======================= Grid point 58 (33/90) ======================= q-point: ( 0.27 -0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.10e-05 6.10e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.724 ( 2.999 -0.508 -8.213) 8.758 1.845 ( 10.234 0.057 -3.159) 10.711 1.965 ( 7.225 6.772 1.540) 10.021 2.267 ( 12.349 2.683 2.237) 12.833 2.472 ( 4.473 4.103 8.268) 10.257 2.751 ( 1.872 -13.179 -3.586) 13.786 2.790 ( 6.099 -5.749 3.216) 8.978 2.979 ( 4.581 -5.201 5.820) 9.050 3.328 ( -0.295 -9.827 -3.199) 10.339 3.384 ( -4.254 -6.526 0.963) 7.849 3.675 ( -4.748 4.289 -2.383) 6.827 3.839 ( -1.782 -0.868 -0.819) 2.145 3.927 ( -4.804 4.632 6.673) 9.437 4.127 ( -2.442 7.250 -7.025) 10.386 4.285 ( -2.766 6.746 1.722) 7.492 5.132 ( -2.341 4.779 3.716) 6.491 5.616 ( 4.459 -6.113 -13.839) 15.773 6.031 ( 9.622 -6.011 1.138) 11.402 6.263 ( 14.973 -22.202 1.863) 26.844 6.336 ( -7.586 -0.686 6.830) 10.230 6.974 ( 16.485 18.409 -1.347) 24.748 8.202 ( -12.251 -7.166 0.013) 14.193 15.463 ( 6.696 0.556 1.364) 6.856 15.876 ( -1.298 -6.624 3.551) 7.627 16.289 ( 2.687 7.248 1.741) 7.924 16.588 ( -0.813 -2.194 -8.001) 8.336 17.798 ( 0.247 0.035 2.029) 2.044 17.821 ( 0.497 -3.006 4.439) 5.384 18.122 ( -0.514 2.961 -5.017) 5.848 18.487 ( -8.175 3.564 0.605) 8.939 ======================= Grid point 59 (34/90) ======================= q-point: (-0.73 -0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.10e-05 6.10e-05 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.731 ( 0.644 -0.644 -10.881) 10.919 1.958 ( 0.295 -0.295 -3.001) 3.029 2.231 ( 5.084 -5.084 0.495) 7.207 2.474 ( 5.030 -5.030 3.683) 8.010 2.495 ( 10.045 -10.045 -3.529) 14.638 2.505 ( 5.691 -5.691 5.188) 9.575 2.951 ( 1.379 -1.379 4.326) 4.745 3.042 ( 5.684 -5.684 0.193) 8.040 3.141 ( 0.547 -0.547 10.002) 10.032 3.155 ( 5.534 -5.534 3.434) 8.546 3.669 ( -4.168 4.168 -2.898) 6.568 3.790 ( -2.095 2.095 3.425) 4.528 3.989 ( -3.947 3.947 -2.299) 6.037 4.052 ( -5.819 5.819 -1.307) 8.332 4.434 ( -2.250 2.250 -12.992) 13.376 5.158 ( -9.500 9.500 13.960) 19.375 5.597 ( 5.273 -5.273 -16.546) 18.149 6.088 ( 15.373 -15.373 -1.226) 21.776 6.165 ( 16.450 -16.450 5.443) 23.892 6.233 ( -1.721 1.721 6.905) 7.321 7.567 ( -1.376 1.376 -5.758) 6.078 7.777 ( -1.092 1.092 4.714) 4.960 15.590 ( 2.925 -2.925 0.148) 4.140 15.741 ( 2.933 -2.933 6.353) 7.588 16.451 ( 2.381 -2.381 -4.614) 5.712 16.499 ( -0.522 0.522 -3.982) 4.050 17.792 ( 1.310 -1.310 3.467) 3.931 17.799 ( 0.322 -0.322 3.259) 3.291 18.178 ( -3.905 3.905 -6.966) 8.889 18.416 ( -7.057 7.057 2.557) 10.302 ======================= Grid point 65 (35/90) ======================= q-point: (-0.52 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.10e-05 6.10e-05 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.333 ( 0.000 -0.206 -0.418) 0.465 1.621 ( 0.000 0.176 -4.404) 4.407 1.803 ( 0.000 -0.124 -2.916) 2.918 2.010 ( -0.000 0.702 4.325) 4.382 2.591 ( -0.000 -4.192 -1.196) 4.360 2.603 ( -0.000 2.077 1.451) 2.533 2.743 ( -0.000 -9.115 9.468) 13.142 2.999 ( -0.000 -0.658 2.391) 2.480 3.187 ( 0.000 1.375 -6.453) 6.598 3.427 ( -0.000 -1.783 -0.014) 1.783 3.792 ( 0.000 0.148 -1.114) 1.123 3.858 ( 0.000 0.893 0.076) 0.896 4.005 ( 0.000 6.610 -5.411) 8.542 4.303 ( -0.000 -1.910 13.764) 13.896 4.492 ( -0.000 -0.495 -0.173) 0.525 5.102 ( 0.000 -9.615 -22.018) 24.025 5.136 ( -0.000 6.740 8.482) 10.834 5.898 ( -0.000 -23.121 2.887) 23.300 5.993 ( -0.000 -3.259 3.616) 4.868 6.504 ( 0.000 20.715 -2.495) 20.865 6.667 ( -0.000 -0.323 2.866) 2.885 8.484 ( -0.000 -5.376 0.843) 5.442 15.294 ( -0.000 -0.435 0.224) 0.490 15.921 ( -0.000 -6.318 4.370) 7.683 16.310 ( 0.000 6.149 -7.109) 9.399 16.526 ( -0.000 -3.970 2.136) 4.509 17.783 ( 0.000 -0.023 -0.096) 0.099 17.902 ( -0.000 -2.893 3.605) 4.622 18.049 ( 0.000 4.640 -2.147) 5.113 18.681 ( 0.000 4.349 -1.048) 4.474 ======================= Grid point 66 (36/90) ======================= q-point: (-0.52 -0.08 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.10e-05 6.10e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.469 ( 14.563 -2.013 -2.298) 14.880 1.618 ( -1.340 2.196 -2.491) 3.581 1.870 ( 7.369 -4.904 -7.054) 11.319 2.011 ( 3.119 -1.347 -1.336) 3.651 2.248 ( 0.975 -21.541 -3.734) 21.884 2.727 ( 1.255 1.688 9.206) 9.443 2.791 ( 5.762 5.515 6.181) 10.090 3.018 ( 1.440 0.588 5.491) 5.707 3.161 ( -0.699 -3.977 3.719) 5.490 3.384 ( -0.070 -1.347 2.634) 2.959 3.800 ( -0.202 0.043 -2.055) 2.065 3.840 ( -4.283 2.757 0.083) 5.094 4.095 ( -1.854 1.597 -8.111) 8.472 4.281 ( -3.545 4.846 9.870) 11.553 4.400 ( -4.005 -2.042 -0.815) 4.568 4.912 ( 4.281 -10.222 -24.440) 26.836 5.280 ( 9.942 -6.964 5.789) 13.448 5.520 ( 11.827 -24.480 3.822) 27.455 5.970 ( -2.307 5.285 10.560) 12.032 6.591 ( -5.600 -0.624 3.104) 6.433 7.036 ( 10.364 18.282 -2.788) 21.199 8.229 ( -6.849 -11.863 2.879) 13.997 15.347 ( 5.898 -0.307 0.827) 5.964 15.763 ( 1.000 -9.895 3.247) 10.462 16.339 ( -0.225 -6.526 -4.779) 8.092 16.462 ( -1.998 4.973 -1.157) 5.483 17.793 ( 1.070 -0.787 0.327) 1.368 17.856 ( 0.596 -1.947 4.085) 4.565 18.175 ( -0.989 6.982 -1.640) 7.240 18.768 ( -6.024 9.815 -1.970) 11.684 ======================= Grid point 67 (37/90) ======================= q-point: (-0.52 -0.08 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.10e-05 6.10e-05 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.632 ( -0.783 0.783 -2.788) 3.000 1.807 ( 10.954 -10.954 -2.211) 15.649 1.813 ( 9.089 -9.089 -0.610) 12.869 1.881 ( 6.021 -6.021 -10.388) 13.432 2.081 ( 6.724 -6.724 -3.781) 10.233 2.745 ( 2.436 -2.436 5.390) 6.397 2.963 ( 0.659 -0.659 6.953) 7.016 3.061 ( -0.123 0.123 6.009) 6.011 3.092 ( 0.692 -0.692 9.925) 9.973 3.339 ( 1.214 -1.214 8.599) 8.769 3.791 ( -4.231 4.231 -2.059) 6.328 3.830 ( -0.837 0.837 -2.923) 3.153 4.059 ( -0.837 0.837 -2.260) 2.551 4.305 ( -5.183 5.183 -6.779) 9.983 4.336 ( -1.438 1.438 6.391) 6.707 4.852 ( 5.817 -5.817 -27.192) 28.409 5.297 ( 16.319 -16.319 5.194) 23.656 5.381 ( 22.558 -22.558 4.670) 32.242 6.048 ( -9.691 9.691 14.678) 20.082 6.492 ( -3.019 3.019 2.371) 4.884 7.508 ( -1.170 1.170 -5.198) 5.455 7.862 ( 2.222 -2.222 6.114) 6.875 15.472 ( 3.559 -3.559 1.560) 5.269 15.604 ( 7.051 -7.051 2.153) 10.201 16.248 ( 3.308 -3.308 -1.634) 4.955 16.505 ( -3.274 3.274 -4.480) 6.442 17.792 ( 1.027 -1.027 1.202) 1.885 17.845 ( 1.201 -1.201 3.468) 3.861 18.243 ( -3.727 3.727 -2.089) 5.669 18.813 ( -11.115 11.115 -1.403) 15.781 ======================= Grid point 71 (38/90) ======================= q-point: ( 0.48 -0.08 -0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.10e-05 6.10e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.636 ( 1.506 2.039 -4.544) 5.203 1.779 ( -6.733 3.075 9.584) 12.109 1.814 ( -0.663 16.438 0.063) 16.452 2.108 ( -9.409 10.247 4.866) 14.738 2.200 ( -13.891 2.101 2.721) 14.310 2.925 ( -5.192 4.380 -5.166) 8.534 2.986 ( 3.582 4.062 -2.298) 5.883 3.189 ( 1.183 1.543 -6.346) 6.637 3.255 ( 1.895 3.811 -3.081) 5.254 3.501 ( 1.090 1.682 -4.752) 5.158 3.657 ( 1.664 -5.234 4.724) 7.244 3.725 ( -0.709 -6.568 3.250) 7.362 3.971 ( 6.236 0.336 0.213) 6.249 4.208 ( -0.977 -7.531 0.502) 7.611 4.390 ( 1.515 1.827 16.672) 16.840 4.638 ( -6.097 -3.966 -14.460) 16.186 5.697 ( -10.079 15.612 -4.556) 19.134 5.908 ( -13.358 14.964 -2.624) 20.230 6.106 ( -0.025 0.389 -7.470) 7.480 6.431 ( -0.500 -7.341 3.906) 8.331 7.207 ( 15.039 10.616 4.392) 18.926 8.128 ( -7.297 -9.773 -5.015) 13.188 15.496 ( 0.125 6.857 1.592) 7.040 15.851 ( -11.300 3.571 -1.175) 11.909 16.252 ( 4.795 -2.476 7.249) 9.037 16.367 ( -4.294 -0.353 -3.588) 5.606 17.804 ( -0.928 0.842 1.899) 2.275 17.941 ( -0.505 0.507 -2.750) 2.842 18.204 ( 6.195 -0.764 -5.242) 8.151 18.518 ( 6.499 -8.977 5.643) 12.437 ======================= Grid point 74 (39/90) ======================= q-point: (-0.31 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.10e-05 6.10e-05 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.056 ( 0.000 -9.148 -10.549) 13.963 1.457 ( 0.000 -16.257 -11.786) 20.079 1.546 ( 0.000 -2.550 -3.804) 4.580 1.818 ( -0.000 -10.694 1.049) 10.746 1.990 ( -0.000 0.892 4.495) 4.582 2.522 ( 0.000 -13.985 -18.196) 22.949 3.078 ( -0.000 7.195 8.640) 11.244 3.105 ( 0.000 6.450 1.799) 6.696 3.287 ( -0.000 -3.024 9.905) 10.356 3.466 ( -0.000 3.224 2.900) 4.336 3.811 ( 0.000 2.411 1.212) 2.699 3.916 ( 0.000 -5.490 -6.040) 8.162 3.965 ( 0.000 3.645 -0.325) 3.660 4.301 ( 0.000 -1.423 -8.794) 8.908 4.346 ( 0.000 -4.866 -2.810) 5.619 4.701 ( -0.000 0.681 18.615) 18.628 4.901 ( -0.000 -22.204 6.786) 23.217 5.002 ( -0.000 -22.497 5.275) 23.108 6.422 ( 0.000 12.592 -0.702) 12.612 6.676 ( 0.000 4.508 -0.015) 4.508 7.178 ( 0.000 13.157 -3.846) 13.707 8.139 ( -0.000 -14.454 8.636) 16.837 15.289 ( -0.000 -0.414 1.030) 1.110 15.575 ( -0.000 -10.931 0.504) 10.942 16.209 ( -0.000 -3.080 2.837) 4.188 16.484 ( 0.000 2.329 -6.381) 6.793 17.766 ( 0.000 -0.424 -0.447) 0.616 17.869 ( -0.000 -3.179 3.161) 4.483 18.335 ( -0.000 3.928 4.172) 5.730 19.014 ( 0.000 18.013 -9.615) 20.418 ======================= Grid point 75 (40/90) ======================= q-point: (-0.31 -0.09 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.10e-05 6.10e-05 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.084 ( 11.558 -11.558 -12.395) 20.514 1.136 ( 12.592 -12.592 -12.350) 21.671 1.615 ( 4.238 -4.238 -2.693) 6.571 1.623 ( 5.159 -5.159 -2.044) 7.577 2.016 ( -1.848 1.848 8.318) 8.719 2.357 ( 6.688 -6.688 -27.633) 29.207 3.165 ( 1.326 -1.326 8.141) 8.354 3.188 ( 0.805 -0.805 9.950) 10.015 3.339 ( -0.610 0.610 0.918) 1.260 3.410 ( -2.538 2.538 9.596) 10.245 3.854 ( 3.028 -3.028 -7.938) 9.019 3.884 ( -3.195 3.195 -0.225) 4.524 3.954 ( -4.934 4.934 0.459) 6.993 4.234 ( 0.838 -0.838 -3.963) 4.136 4.324 ( 3.902 -3.902 -4.462) 7.097 4.632 ( 13.406 -13.406 5.683) 19.792 4.729 ( 1.317 -1.317 17.393) 17.493 4.744 ( 15.033 -15.033 5.899) 22.063 6.540 ( -1.493 1.493 -7.018) 7.329 6.752 ( -13.267 13.267 5.292) 19.495 7.445 ( -0.603 0.603 -4.580) 4.659 7.850 ( 7.097 -7.097 10.850) 14.780 15.361 ( 3.037 -3.037 1.158) 4.448 15.375 ( 4.607 -4.607 1.092) 6.606 16.174 ( 1.588 -1.588 4.538) 5.063 16.506 ( -2.631 2.631 -8.025) 8.846 17.766 ( 0.463 -0.463 -0.483) 0.814 17.826 ( 2.678 -2.678 2.391) 4.479 18.375 ( -1.416 1.416 3.799) 4.295 19.252 ( -14.928 14.928 -7.613) 22.442 ======================= Grid point 78 (41/90) ======================= q-point: (-0.31 -0.09 0.53) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.10e-05 6.10e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.593 ( -1.866 0.578 5.385) 5.728 1.814 ( 0.247 10.552 0.136) 10.556 1.918 ( 5.210 6.653 -5.264) 9.956 2.224 ( 3.801 14.795 -1.824) 15.384 2.491 ( 11.206 1.195 -7.320) 13.438 2.821 ( -6.004 5.406 3.385) 8.759 3.014 ( -3.385 2.058 3.689) 5.413 3.173 ( -3.109 5.555 -2.006) 6.675 3.234 ( 2.400 3.898 7.104) 8.450 3.431 ( -3.587 -0.096 2.248) 4.234 3.647 ( -0.011 -6.647 -1.913) 6.916 3.778 ( 3.490 -4.554 -0.514) 5.761 3.854 ( -2.877 -1.954 0.037) 3.478 4.198 ( -2.561 -9.613 0.425) 9.957 4.361 ( -0.460 1.123 -12.217) 12.277 4.825 ( 10.558 -4.940 6.916) 13.554 5.652 ( -9.289 10.220 6.754) 15.374 6.049 ( 5.464 6.886 -0.699) 8.818 6.373 ( 10.934 4.179 1.014) 11.749 6.462 ( 4.448 1.379 1.118) 4.789 6.865 ( -15.015 15.366 -3.824) 21.822 8.238 ( 2.422 -11.937 1.825) 12.316 15.493 ( -0.071 7.533 -1.373) 7.657 16.052 ( 5.246 4.536 -1.061) 7.016 16.162 ( -1.257 -4.433 -3.280) 5.656 16.442 ( 2.175 -1.163 4.116) 4.799 17.830 ( 1.501 1.259 -2.729) 3.359 17.945 ( -0.048 -0.034 0.065) 0.088 18.059 ( -6.467 0.087 3.859) 7.531 18.451 ( -0.530 -8.297 -1.348) 8.423 ======================= Grid point 79 (42/90) ======================= q-point: ( 0.69 -0.09 -0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.10e-05 6.10e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.592 ( -0.833 1.628 3.726) 4.150 1.845 ( 1.781 -2.919 3.183) 4.671 2.276 ( 0.387 15.592 -0.945) 15.625 2.548 ( -1.880 10.661 0.302) 10.830 2.628 ( -4.888 4.299 1.800) 6.754 2.787 ( -5.587 3.747 -4.776) 8.250 3.048 ( -0.711 6.306 -4.067) 7.538 3.143 ( -4.926 1.106 -3.239) 5.998 3.294 ( -0.580 1.450 1.500) 2.165 3.379 ( -1.169 -2.674 -4.397) 5.278 3.548 ( 1.354 -3.157 0.477) 3.469 3.767 ( 4.247 -3.076 5.807) 7.825 3.822 ( 5.670 -4.339 0.686) 7.173 3.944 ( -1.803 -8.963 -1.399) 9.249 4.370 ( -2.194 2.378 -6.301) 7.083 4.885 ( 7.243 -6.567 12.627) 15.969 5.677 ( -3.638 6.036 -4.551) 8.389 6.238 ( 2.728 -8.958 -0.594) 9.383 6.297 ( -6.272 14.499 0.987) 15.828 6.615 ( -14.359 11.690 -3.985) 18.940 7.249 ( 12.199 13.741 3.640) 18.732 7.939 ( -4.050 -13.435 -1.349) 14.097 15.650 ( -0.337 6.954 -1.986) 7.240 15.972 ( -4.776 -2.184 -7.146) 8.868 16.286 ( 4.987 2.625 6.626) 8.699 16.426 ( -2.291 -0.219 4.340) 4.913 17.874 ( 0.277 0.614 -3.466) 3.531 17.926 ( -3.258 1.465 -2.869) 4.582 18.002 ( 2.870 -1.635 2.741) 4.292 18.303 ( 3.431 -8.311 1.676) 9.146 ======================= Grid point 83 (43/90) ======================= q-point: (-0.10 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.10e-05 6.10e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.413 ( 0.000 0.000 -19.890) 19.890 0.413 ( 0.000 0.000 -19.890) 19.890 1.230 ( 0.000 0.000 -56.758) 56.758 1.460 ( 0.000 0.000 -1.198) 1.198 1.460 ( 0.000 0.000 -1.198) 1.198 2.217 ( -0.000 -0.000 4.957) 4.957 3.186 ( -0.000 -0.000 1.047) 1.047 3.186 ( -0.000 -0.000 1.047) 1.047 3.584 ( -0.000 -0.000 9.045) 9.045 3.584 ( -0.000 -0.000 9.045) 9.045 3.761 ( 0.000 0.000 -2.002) 2.002 4.013 ( 0.000 0.000 -0.379) 0.379 4.032 ( 0.000 0.000 -5.257) 5.257 4.032 ( 0.000 0.000 -5.257) 5.257 4.205 ( -0.000 -0.000 0.574) 0.574 4.401 ( -0.000 -0.000 4.570) 4.570 4.401 ( -0.000 -0.000 4.570) 4.570 5.166 ( -0.000 -0.000 22.107) 22.107 6.341 ( 0.000 0.000 -14.459) 14.459 7.378 ( 0.000 0.000 -2.934) 2.934 7.378 ( 0.000 0.000 -2.934) 2.934 7.623 ( -0.000 -0.000 11.127) 11.127 15.301 ( -0.000 -0.000 0.843) 0.843 15.301 ( -0.000 -0.000 0.843) 0.843 16.260 ( -0.000 -0.000 4.894) 4.894 16.402 ( 0.000 0.000 -6.728) 6.728 17.745 ( 0.000 0.000 -0.372) 0.372 17.745 ( 0.000 0.000 -0.372) 0.372 18.489 ( -0.000 -0.000 3.998) 3.998 19.728 ( -0.000 -0.000 1.083) 1.083 ======================= Grid point 85 (44/90) ======================= q-point: (-0.10 -0.10 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.10e-05 6.10e-05 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.326 ( 10.240 10.240 -15.191) 20.988 1.516 ( 15.327 15.327 -2.602) 21.832 1.800 ( 6.281 6.281 -0.252) 8.887 1.870 ( 6.179 6.179 1.584) 8.881 2.068 ( -0.832 -0.832 2.456) 2.724 2.507 ( 20.568 20.568 -11.089) 31.130 3.184 ( -4.662 -4.662 3.821) 7.620 3.367 ( -1.664 -1.664 3.083) 3.879 3.390 ( -0.582 -0.582 6.586) 6.637 3.417 ( 2.246 2.246 -4.218) 5.280 3.718 ( -4.360 -4.360 0.400) 6.179 3.721 ( -4.958 -4.958 -0.658) 7.043 3.922 ( 1.058 1.058 -5.218) 5.429 4.179 ( -0.820 -0.820 -1.250) 1.706 4.331 ( -5.762 -5.762 4.118) 9.130 5.074 ( -0.075 -0.075 23.980) 23.981 5.448 ( 14.935 14.935 0.893) 21.140 5.582 ( 18.425 18.425 3.017) 26.231 6.227 ( -1.196 -1.196 -13.604) 13.709 6.406 ( -6.937 -6.937 3.801) 10.521 7.310 ( -1.993 -1.993 -3.387) 4.406 8.176 ( -0.814 -0.814 6.722) 6.820 15.418 ( 1.780 1.780 -3.989) 4.717 15.653 ( 7.947 7.947 0.488) 11.249 16.191 ( -4.166 -4.166 -6.584) 8.835 16.409 ( 3.655 3.655 7.198) 8.862 17.767 ( 0.124 0.124 -0.828) 0.846 17.984 ( 0.153 0.153 2.331) 2.341 18.406 ( -2.162 -2.162 4.706) 5.612 18.507 ( -7.528 -7.528 -9.692) 14.397 ======================= Grid point 86 (45/90) ======================= q-point: (-0.10 -0.10 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.10e-05 6.10e-05 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.692 ( 6.895 6.895 -4.405) 10.700 1.833 ( -0.212 -0.212 10.254) 10.259 2.049 ( 5.983 5.983 -5.703) 10.204 2.211 ( 12.463 12.463 -1.075) 17.658 2.248 ( 7.478 7.478 -5.644) 11.987 3.067 ( -0.773 -0.773 2.930) 3.127 3.159 ( 3.939 3.939 6.447) 8.520 3.319 ( 5.276 5.276 1.030) 7.533 3.393 ( -3.588 -3.588 -8.892) 10.238 3.411 ( -1.583 -1.583 5.051) 5.525 3.572 ( -2.088 -2.088 1.765) 3.441 3.576 ( -0.319 -0.319 1.374) 1.446 3.918 ( -2.022 -2.022 -5.931) 6.585 4.049 ( -4.304 -4.304 -10.364) 12.019 4.086 ( -3.628 -3.628 0.527) 5.158 5.012 ( -3.119 -3.119 22.098) 22.534 5.955 ( -0.669 -0.669 -13.932) 13.964 6.034 ( 12.022 12.022 -0.943) 17.027 6.160 ( -3.698 -3.698 7.084) 8.805 6.561 ( 16.617 16.617 4.727) 23.971 7.196 ( -3.278 -3.278 -4.760) 6.644 8.070 ( -4.427 -4.427 3.503) 7.174 15.515 ( 2.960 2.960 -4.398) 6.072 16.011 ( -2.525 -2.525 -4.102) 5.438 16.020 ( 7.479 7.479 -0.311) 10.582 16.552 ( 2.707 2.707 7.570) 8.483 17.770 ( 0.154 0.154 -1.807) 1.820 17.946 ( -1.746 -1.746 -1.789) 3.049 18.253 ( -4.868 -4.868 -2.590) 7.355 18.294 ( -3.158 -3.158 4.586) 6.402 ======================= Grid point 87 (46/90) ======================= q-point: (-0.10 -0.10 0.54) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.10e-05 6.10e-05 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.837 ( 0.732 0.732 10.311) 10.363 1.850 ( 0.979 0.979 7.788) 7.911 2.304 ( 5.797 5.797 -11.992) 14.526 2.419 ( 1.219 1.219 -6.789) 7.004 2.759 ( 11.784 11.784 -1.615) 16.743 3.099 ( -3.308 -3.308 0.591) 4.716 3.111 ( 1.682 1.682 0.885) 2.538 3.212 ( -5.800 -5.800 3.526) 8.928 3.247 ( -0.638 -0.638 -3.072) 3.202 3.404 ( -4.383 -4.383 4.295) 7.540 3.536 ( 0.325 0.325 -1.054) 1.150 3.599 ( -1.238 -1.238 -0.564) 1.840 3.739 ( 0.188 0.188 0.315) 0.412 3.900 ( -5.030 -5.030 1.577) 7.286 4.324 ( 12.016 12.016 -8.664) 19.074 4.773 ( -8.712 -8.712 7.785) 14.574 5.922 ( 0.163 0.163 -4.443) 4.449 5.982 ( -2.694 -2.694 3.501) 5.174 6.545 ( 10.398 10.398 -0.117) 14.705 6.884 ( -5.059 -5.059 2.066) 7.446 7.330 ( 12.549 12.549 -1.686) 17.827 7.796 ( -9.064 -9.064 1.558) 12.912 15.659 ( 3.958 3.958 -4.480) 7.170 15.832 ( -4.343 -4.343 -4.921) 7.870 16.377 ( 7.381 7.381 3.811) 11.112 16.578 ( -2.015 -2.015 6.551) 7.144 17.794 ( 1.127 1.127 -3.091) 3.477 17.862 ( -2.069 -2.069 -3.506) 4.567 18.127 ( -0.978 -0.978 0.958) 1.683 18.168 ( -2.546 -2.546 3.372) 4.933 ======================= Grid point 92 (47/90) ======================= q-point: ( 0.11 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.10e-05 6.10e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.758 ( 0.000 16.812 0.000) 16.812 0.815 ( 0.000 18.955 0.000) 18.955 1.485 ( 0.000 2.040 0.000) 2.040 1.796 ( 0.000 30.049 0.000) 30.049 1.879 ( 0.000 23.366 0.000) 23.366 2.179 ( -0.000 -3.904 -0.000) 3.904 3.129 ( -0.000 -3.064 -0.000) 3.064 3.271 ( -0.000 -13.971 -0.000) 13.971 3.458 ( -0.000 -8.220 -0.000) 8.220 3.544 ( 0.000 4.620 0.000) 4.620 3.846 ( 0.000 0.673 0.000) 0.673 3.894 ( -0.000 -5.227 -0.000) 5.227 3.934 ( -0.000 -0.813 -0.000) 0.813 4.259 ( 0.000 6.354 0.000) 6.354 4.463 ( -0.000 -12.258 -0.000) 12.258 4.944 ( 0.000 17.486 0.000) 17.486 5.132 ( 0.000 21.697 0.000) 21.697 5.614 ( 0.000 4.884 0.000) 4.884 5.990 ( -0.000 -5.839 -0.000) 5.839 6.610 ( -0.000 -3.127 -0.000) 3.127 7.081 ( -0.000 -12.687 -0.000) 12.687 8.458 ( 0.000 5.381 0.000) 5.381 15.313 ( 0.000 0.067 0.000) 0.067 15.498 ( 0.000 8.624 0.000) 8.624 16.266 ( -0.000 -3.006 -0.000) 3.006 16.422 ( 0.000 5.185 0.000) 5.185 17.755 ( 0.000 0.576 0.000) 0.576 18.036 ( -0.000 -3.206 -0.000) 3.206 18.428 ( -0.000 -5.985 -0.000) 5.985 18.521 ( 0.000 0.156 0.000) 0.156 ======================= Grid point 93 (48/90) ======================= q-point: ( 0.11 -0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.10e-05 6.10e-05 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.248 ( 5.851 16.066 0.000) 17.098 1.294 ( 19.070 9.609 -0.000) 21.354 1.674 ( 10.575 5.048 -0.000) 11.718 2.069 ( 0.572 9.218 0.000) 9.235 2.073 ( -1.679 -4.124 -0.000) 4.453 2.721 ( 7.119 35.045 0.000) 35.760 3.035 ( 3.400 -11.457 -0.000) 11.951 3.111 ( 5.057 -5.620 -0.000) 7.561 3.269 ( 0.520 -9.980 -0.000) 9.994 3.622 ( -1.090 3.536 0.000) 3.701 3.749 ( -5.273 -2.993 0.000) 6.063 3.827 ( -6.888 0.028 0.000) 6.888 3.842 ( -0.022 -2.050 -0.000) 2.050 4.221 ( 0.846 -13.236 -0.000) 13.263 4.307 ( -5.614 4.111 0.000) 6.959 5.290 ( 8.747 0.005 -0.000) 8.747 5.647 ( 4.248 18.890 0.000) 19.362 5.682 ( -1.845 4.639 0.000) 4.992 5.985 ( 7.835 6.258 -0.000) 10.027 6.496 ( -5.536 -2.467 0.000) 6.061 6.876 ( 9.833 -18.200 -0.000) 20.686 8.469 ( -7.879 3.980 0.000) 8.827 15.339 ( 2.371 0.224 -0.000) 2.382 15.740 ( 3.609 10.943 0.000) 11.523 16.139 ( -4.225 -4.036 0.000) 5.843 16.557 ( 0.903 6.314 0.000) 6.378 17.765 ( -0.226 0.421 0.000) 0.478 17.949 ( 0.033 -4.929 -0.000) 4.929 18.301 ( 0.459 -6.771 -0.000) 6.787 18.508 ( -2.979 1.162 0.000) 3.198 ======================= Grid point 94 (49/90) ======================= q-point: ( 0.11 -0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.10e-05 6.10e-05 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.697 ( 8.165 13.289 0.000) 15.597 1.781 ( 15.907 1.139 -0.000) 15.948 1.974 ( -0.950 -1.953 -0.000) 2.172 2.088 ( 12.588 7.494 -0.000) 14.650 2.255 ( 5.028 6.693 0.000) 8.371 2.949 ( 6.194 -7.098 -0.000) 9.421 3.017 ( 2.699 -9.721 -0.000) 10.089 3.082 ( 3.158 -11.240 -0.000) 11.676 3.496 ( 5.047 13.437 0.000) 14.353 3.542 ( -7.062 -5.425 0.000) 8.905 3.584 ( -1.714 2.326 0.000) 2.890 3.755 ( -3.009 -2.701 0.000) 4.044 3.838 ( -0.780 14.422 0.000) 14.443 3.943 ( -4.399 -8.894 -0.000) 9.922 4.212 ( -8.160 1.036 0.000) 8.225 5.233 ( -0.758 -9.800 -0.000) 9.829 5.757 ( 1.040 3.711 0.000) 3.854 6.014 ( 8.295 6.438 -0.000) 10.500 6.290 ( -7.111 -2.619 0.000) 7.578 6.604 ( 18.024 17.997 -0.000) 25.471 6.710 ( 12.849 -20.855 -0.000) 24.495 8.296 ( -12.035 -1.171 0.000) 12.092 15.426 ( 4.696 1.196 -0.000) 4.846 15.955 ( -4.492 -4.779 -0.000) 6.559 16.075 ( 6.753 10.460 0.000) 12.450 16.676 ( 0.171 2.845 0.000) 2.850 17.766 ( -0.568 0.686 0.000) 0.891 17.849 ( 0.316 -4.768 -0.000) 4.778 18.186 ( -0.474 -3.567 -0.000) 3.599 18.436 ( -6.516 1.255 0.000) 6.636 ======================= Grid point 95 (50/90) ======================= q-point: ( 0.11 -0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.10e-05 6.10e-05 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.963 ( 1.599 -0.219 -0.000) 1.614 1.975 ( 3.866 -1.601 -0.000) 4.184 2.112 ( 7.132 10.264 0.000) 12.498 2.288 ( 2.826 -0.316 -0.000) 2.844 2.672 ( 13.638 4.780 -0.000) 14.452 2.848 ( 5.428 -13.948 -0.000) 14.967 2.866 ( 6.398 -6.801 -0.000) 9.338 3.081 ( 9.363 -2.793 -0.000) 9.771 3.215 ( -7.313 -10.215 -0.000) 12.563 3.338 ( -1.242 -11.547 -0.000) 11.614 3.660 ( -4.290 1.831 0.000) 4.664 3.677 ( -6.187 2.380 0.000) 6.629 3.857 ( -0.651 7.700 0.000) 7.728 4.038 ( -9.140 -0.101 0.000) 9.141 4.390 ( 7.949 21.748 0.000) 23.155 4.915 ( -12.362 -8.161 0.000) 14.813 5.877 ( 3.220 3.599 0.000) 4.829 6.040 ( -5.220 -3.611 0.000) 6.347 6.329 ( 15.383 -4.281 -0.000) 15.968 6.537 ( 11.078 -20.118 -0.000) 22.966 7.331 ( 15.662 17.107 0.000) 23.193 7.917 ( -14.926 -8.708 0.000) 17.280 15.577 ( 5.886 2.592 -0.000) 6.431 15.763 ( -3.716 -5.608 -0.000) 6.727 16.413 ( 7.680 6.979 -0.000) 10.377 16.641 ( -2.593 -4.128 -0.000) 4.874 17.768 ( -0.201 0.184 0.000) 0.272 17.781 ( 0.491 -2.320 -0.000) 2.371 18.175 ( -0.451 3.939 0.000) 3.965 18.300 ( -8.033 0.679 0.000) 8.062 ======================= Grid point 101 (51/90) ======================= q-point: ( 0.32 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.10e-05 6.10e-05 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.276 ( 0.000 4.797 1.652) 5.074 1.666 ( -0.000 10.873 11.417) 15.766 1.702 ( 0.000 7.907 1.342) 8.020 1.863 ( 0.000 -4.083 -7.934) 8.923 2.320 ( -0.000 6.575 7.518) 9.988 2.723 ( -0.000 -8.859 -3.265) 9.442 2.996 ( -0.000 -3.384 1.923) 3.893 3.020 ( -0.000 -12.703 -0.059) 12.703 3.274 ( 0.000 19.576 -6.500) 20.626 3.546 ( 0.000 -7.107 -6.279) 9.484 3.795 ( 0.000 0.485 -0.611) 0.780 3.877 ( -0.000 4.951 4.865) 6.941 3.880 ( 0.000 -1.240 -0.891) 1.526 4.036 ( -0.000 -3.488 9.563) 10.179 4.462 ( 0.000 2.372 0.886) 2.532 5.042 ( 0.000 -3.542 -5.003) 6.129 5.590 ( 0.000 1.131 -13.138) 13.187 6.012 ( -0.000 -2.920 2.769) 4.024 6.042 ( 0.000 21.512 -3.288) 21.762 6.374 ( -0.000 -20.462 3.089) 20.694 6.575 ( -0.000 -0.494 5.142) 5.166 8.558 ( 0.000 -0.362 -1.926) 1.959 15.303 ( -0.000 -0.417 -0.154) 0.445 15.908 ( 0.000 4.395 0.511) 4.424 16.192 ( -0.000 0.290 6.591) 6.598 16.593 ( 0.000 4.038 -6.257) 7.446 17.779 ( 0.000 0.393 0.068) 0.399 17.890 ( -0.000 -4.204 3.915) 5.745 18.129 ( 0.000 -4.266 -3.865) 5.756 18.607 ( -0.000 2.364 1.426) 2.761 ======================= Grid point 102 (52/90) ======================= q-point: ( 0.32 -0.12 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.10e-05 6.10e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.487 ( 13.413 0.977 0.200) 13.450 1.771 ( -0.601 -0.880 -11.399) 11.448 1.885 ( 2.401 7.142 5.999) 9.631 2.001 ( 11.620 4.201 -1.229) 12.418 2.425 ( 0.845 3.679 11.899) 12.483 2.658 ( 5.499 -2.641 -0.660) 6.136 2.722 ( 1.306 -17.669 -0.826) 17.737 2.938 ( 0.246 -3.277 4.518) 5.586 3.333 ( -0.200 -10.074 -5.034) 11.263 3.443 ( -1.673 -3.249 -2.963) 4.704 3.776 ( -4.354 3.355 -0.024) 5.496 3.853 ( -0.060 -1.173 -1.744) 2.102 3.999 ( -1.776 1.619 10.934) 11.195 4.132 ( 0.296 15.276 -6.307) 16.530 4.404 ( -6.635 0.846 0.838) 6.741 5.074 ( 6.494 0.216 6.431) 9.142 5.560 ( 0.720 -3.630 -19.051) 19.408 5.915 ( 2.490 -8.610 2.490) 9.302 5.981 ( 10.606 -22.898 1.807) 25.300 6.486 ( -5.864 -0.929 7.367) 9.461 6.674 ( 11.484 20.111 -1.078) 23.184 8.405 ( -6.981 -7.244 -0.079) 10.060 15.341 ( 4.624 -0.390 0.499) 4.667 15.884 ( 0.233 -6.329 0.184) 6.336 16.267 ( -0.104 6.248 7.130) 9.481 16.604 ( -0.758 -2.079 -8.511) 8.794 17.790 ( 0.418 -0.242 0.845) 0.973 17.811 ( 0.453 -3.022 4.586) 5.511 18.129 ( -0.140 3.979 -4.705) 6.163 18.628 ( -5.063 4.565 0.701) 6.853 ======================= Grid point 103 (53/90) ======================= q-point: (-0.68 -0.12 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.10e-05 6.10e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.721 ( 1.549 0.333 -8.118) 8.271 1.848 ( 12.334 0.080 -2.531) 12.591 2.043 ( 5.742 0.159 -3.399) 6.675 2.264 ( 10.878 -3.037 -2.515) 11.570 2.362 ( 3.062 -19.995 -3.404) 20.513 2.513 ( 0.933 1.331 12.318) 12.425 2.835 ( 8.251 4.223 4.197) 10.174 2.906 ( 3.400 -1.235 6.185) 7.165 3.113 ( 0.255 -10.588 1.497) 10.696 3.231 ( -5.935 -6.773 6.032) 10.838 3.755 ( -4.278 3.585 -2.183) 5.993 3.831 ( -1.392 0.517 0.827) 1.699 4.036 ( -1.708 5.170 1.518) 5.653 4.199 ( -7.249 1.594 -1.881) 7.657 4.458 ( -0.600 7.287 -13.145) 15.042 5.249 ( 3.766 3.682 16.702) 17.513 5.515 ( 2.260 -3.218 -23.543) 23.869 5.786 ( 17.506 -22.137 1.281) 28.252 5.811 ( 9.164 -13.739 4.167) 17.032 6.328 ( -5.993 0.031 9.840) 11.522 7.348 ( 14.419 17.024 -1.919) 22.392 7.992 ( -12.056 -12.600 1.305) 17.487 15.472 ( 7.339 0.212 0.639) 7.370 15.718 ( 0.059 -8.597 3.365) 9.232 16.375 ( 3.011 0.222 -1.013) 3.185 16.528 ( -0.985 -1.949 -4.248) 4.776 17.770 ( 0.804 -1.255 2.927) 3.285 17.795 ( 0.117 -0.687 2.582) 2.674 18.242 ( -2.279 7.296 -7.090) 10.425 18.591 ( -9.073 6.803 2.966) 11.722 ======================= Grid point 110 (54/90) ======================= q-point: (-0.47 -0.13 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.10e-05 6.10e-05 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.306 ( 0.000 -2.409 -2.675) 3.600 1.648 ( 0.000 2.116 -2.654) 3.394 1.752 ( 0.000 -3.904 -7.664) 8.601 1.996 ( -0.000 -2.341 -0.316) 2.362 2.238 ( -0.000 -21.795 -3.362) 22.053 2.718 ( -0.000 7.871 6.560) 10.247 2.723 ( -0.000 0.095 8.903) 8.903 3.000 ( -0.000 0.955 3.512) 3.640 3.173 ( -0.000 -3.560 4.157) 5.473 3.385 ( -0.000 -0.860 0.995) 1.315 3.792 ( 0.000 0.083 -1.308) 1.311 3.899 ( 0.000 2.849 0.196) 2.856 4.113 ( 0.000 1.279 -8.397) 8.494 4.313 ( -0.000 4.475 11.101) 11.969 4.462 ( -0.000 -2.376 -1.120) 2.627 4.841 ( 0.000 -12.420 -18.951) 22.658 5.181 ( -0.000 -8.289 0.272) 8.293 5.393 ( -0.000 -24.921 4.107) 25.257 5.998 ( -0.000 7.065 10.983) 13.059 6.654 ( -0.000 -0.785 3.317) 3.408 6.919 ( 0.000 18.668 -3.031) 18.913 8.302 ( -0.000 -11.968 2.938) 12.323 15.282 ( -0.000 -0.710 0.657) 0.967 15.752 ( -0.000 -9.615 3.223) 10.140 16.342 ( 0.000 -6.218 -6.194) 8.777 16.485 ( 0.000 3.760 1.332) 3.989 17.781 ( 0.000 -0.227 -0.282) 0.362 17.849 ( -0.000 -2.264 4.212) 4.782 18.185 ( 0.000 7.351 -1.885) 7.589 18.832 ( 0.000 10.524 -1.957) 10.705 ======================= Grid point 111 (55/90) ======================= q-point: (-0.47 -0.13 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.10e-05 6.10e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.409 ( 15.295 -3.674 -5.634) 16.709 1.647 ( 0.610 -2.422 -5.033) 5.619 1.776 ( 4.912 -11.501 -8.152) 14.928 1.790 ( 1.990 -9.731 -1.208) 10.005 1.969 ( 2.706 -4.705 -2.200) 5.857 2.702 ( 1.206 -2.771 2.287) 3.790 2.911 ( 3.432 3.833 10.280) 11.496 3.043 ( -0.136 -3.127 7.069) 7.731 3.096 ( 1.342 4.247 8.676) 9.753 3.355 ( -2.405 -2.212 5.034) 6.001 3.822 ( 0.853 2.329 -1.345) 2.822 3.900 ( -5.192 2.722 -0.703) 5.904 4.077 ( -0.805 -1.479 -5.607) 5.854 4.348 ( -2.194 -2.612 -1.909) 3.908 4.417 ( -3.052 6.451 2.352) 7.514 4.721 ( 7.626 -8.162 -20.586) 23.421 4.969 ( 12.708 -20.331 0.626) 23.984 5.017 ( 11.611 -22.734 4.905) 25.994 6.211 ( -5.293 15.048 14.825) 21.777 6.579 ( -4.785 -0.386 3.402) 5.884 7.366 ( 9.295 13.254 -3.149) 16.492 7.949 ( -5.801 -14.436 3.891) 16.037 15.340 ( 6.550 -0.314 1.245) 6.675 15.543 ( 0.712 -10.919 2.096) 11.141 16.204 ( 1.064 -5.565 -1.208) 5.793 16.555 ( -1.589 3.538 -2.231) 4.474 17.778 ( 0.366 -0.604 0.459) 0.843 17.821 ( 1.069 -1.553 2.878) 3.441 18.300 ( -1.792 4.836 -3.200) 6.070 19.020 ( -7.920 13.851 -0.274) 15.958 ======================= Grid point 116 (56/90) ======================= q-point: ( 0.53 -0.13 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.10e-05 6.10e-05 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.643 ( 0.760 -0.760 -7.142) 7.223 1.786 ( -0.602 0.602 4.551) 4.630 2.200 ( -10.109 10.109 8.242) 16.501 2.228 ( -10.088 10.088 0.778) 14.288 2.348 ( -9.805 9.805 4.013) 14.435 2.999 ( -1.371 1.371 -9.449) 9.646 3.028 ( -0.359 0.359 -0.866) 1.004 3.216 ( -2.489 2.489 -7.057) 7.887 3.335 ( -1.665 1.665 -3.944) 4.593 3.509 ( 2.318 -2.318 -4.368) 5.461 3.570 ( 3.081 -3.081 1.010) 4.472 3.607 ( 2.205 -2.205 11.182) 11.609 3.938 ( 5.047 -5.047 -0.071) 7.138 4.059 ( 4.957 -4.957 -2.496) 7.441 4.454 ( -2.254 2.254 24.640) 24.846 4.577 ( -0.377 0.377 -18.437) 18.445 5.951 ( 0.890 -0.890 -12.620) 12.683 6.058 ( -10.148 10.148 0.793) 14.373 6.179 ( -1.279 1.279 7.252) 7.475 6.449 ( -12.192 12.192 -5.683) 18.155 7.313 ( 2.229 -2.229 6.274) 7.021 7.979 ( 3.026 -3.026 -5.042) 6.613 15.603 ( -3.263 3.263 3.104) 5.561 15.965 ( -7.066 7.066 -3.619) 10.628 16.176 ( 3.740 -3.740 9.313) 10.710 16.401 ( -2.531 2.531 -5.481) 6.546 17.823 ( -1.080 1.080 3.159) 3.509 17.943 ( 0.311 -0.311 -2.152) 2.196 18.172 ( 3.011 -3.011 -6.590) 7.846 18.338 ( 7.106 -7.106 5.003) 11.226 ======================= Grid point 119 (57/90) ======================= q-point: (-0.26 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.10e-05 6.10e-05 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.881 ( 0.000 -6.944 -15.501) 16.986 1.051 ( 0.000 -19.826 -13.636) 24.063 1.512 ( 0.000 -0.992 -3.296) 3.442 1.612 ( -0.000 -8.937 -2.100) 9.180 2.038 ( -0.000 2.359 8.727) 9.040 2.292 ( 0.000 -7.343 -31.797) 32.634 3.117 ( -0.000 0.911 5.520) 5.595 3.193 ( -0.000 -4.955 8.938) 10.219 3.312 ( -0.000 8.337 7.014) 10.895 3.474 ( -0.000 -3.992 7.755) 8.722 3.830 ( 0.000 0.209 -10.092) 10.094 3.895 ( 0.000 6.160 1.365) 6.310 4.055 ( 0.000 5.094 0.232) 5.099 4.235 ( 0.000 -5.754 -3.696) 6.839 4.253 ( 0.000 -4.717 -5.147) 6.981 4.450 ( -0.000 -17.579 6.944) 18.901 4.572 ( -0.000 -18.678 5.461) 19.460 4.741 ( -0.000 1.662 16.358) 16.442 6.554 ( 0.000 1.913 -6.757) 7.023 6.935 ( 0.000 18.621 6.362) 19.678 7.385 ( 0.000 6.852 -4.249) 8.063 7.801 ( -0.000 -18.255 9.358) 20.514 15.281 ( -0.000 -0.286 1.261) 1.293 15.371 ( -0.000 -8.156 1.444) 8.283 16.158 ( -0.000 -1.562 4.790) 5.038 16.536 ( 0.000 2.235 -7.510) 7.836 17.758 ( 0.000 -0.268 -0.547) 0.609 17.796 ( -0.000 -3.405 1.279) 3.637 18.389 ( -0.000 1.544 3.416) 3.749 19.429 ( 0.000 20.056 -4.302) 20.512 ======================= Grid point 123 (58/90) ======================= q-point: (-0.26 -0.14 0.59) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.10e-05 6.10e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.617 ( -1.480 1.810 5.800) 6.253 1.810 ( 1.551 -2.967 -0.119) 3.350 2.253 ( 1.695 16.759 -3.458) 17.195 2.481 ( 7.290 5.261 -5.545) 10.563 2.559 ( 9.576 9.719 -3.313) 14.040 2.927 ( -5.993 5.214 5.885) 9.886 3.061 ( 0.787 2.358 0.178) 2.492 3.263 ( -1.410 0.551 0.726) 1.678 3.291 ( -3.039 1.747 6.506) 7.390 3.412 ( -3.440 -2.401 -1.286) 4.388 3.548 ( -0.388 -1.640 -0.712) 1.830 3.657 ( 5.161 -5.950 -1.896) 8.102 3.810 ( -4.388 -2.682 -0.236) 5.148 3.997 ( -2.605 -9.150 2.299) 9.788 4.423 ( -2.925 4.989 -11.007) 12.434 4.705 ( 9.207 -6.360 6.249) 12.817 5.807 ( -8.216 5.256 5.927) 11.413 6.193 ( 1.631 -9.081 -4.122) 10.105 6.286 ( 7.044 12.716 -0.216) 14.538 6.712 ( 8.429 11.331 5.342) 15.098 7.164 ( -7.154 12.850 -4.548) 15.394 7.975 ( 0.393 -12.659 2.106) 12.839 15.643 ( 0.966 6.600 -2.836) 7.249 16.051 ( -1.857 -5.771 -3.515) 7.008 16.168 ( 5.212 6.414 -0.095) 8.265 16.442 ( 0.901 0.498 5.435) 5.532 17.853 ( 1.669 1.043 -4.228) 4.663 17.937 ( 0.078 -0.798 0.147) 0.815 18.063 ( -6.348 0.431 4.450) 7.764 18.269 ( -0.198 -8.763 -0.789) 8.801 ======================= Grid point 124 (59/90) ======================= q-point: ( 0.74 -0.14 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.10e-05 6.10e-05 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.639 ( -2.678 2.678 3.701) 5.296 1.775 ( 3.417 -3.417 4.232) 6.423 2.484 ( -4.312 4.312 -3.634) 7.099 2.602 ( 1.053 -1.053 -2.875) 3.238 2.834 ( -8.905 8.905 1.514) 12.685 2.926 ( -9.278 9.278 -1.364) 13.192 3.096 ( 2.781 -2.781 -4.204) 5.757 3.173 ( -3.681 3.681 3.306) 6.167 3.269 ( 5.160 -5.160 -3.115) 7.934 3.307 ( 1.638 -1.638 0.775) 2.443 3.544 ( -2.057 2.057 -1.664) 3.352 3.679 ( 4.699 -4.699 2.543) 7.115 3.786 ( 2.605 -2.605 2.131) 4.256 3.790 ( 1.995 -1.995 -0.769) 2.925 4.449 ( -5.027 5.027 -4.012) 8.163 4.734 ( 7.977 -7.977 5.716) 12.647 5.797 ( -6.094 6.094 -2.111) 8.873 6.072 ( 6.682 -6.682 0.894) 9.492 6.578 ( -9.836 9.836 1.544) 13.996 6.764 ( -3.218 3.218 -3.059) 5.484 7.452 ( -4.068 4.068 3.944) 6.975 7.711 ( 6.103 -6.103 -2.145) 8.894 15.768 ( -3.846 3.846 -2.643) 6.047 15.912 ( 2.396 -2.396 -5.845) 6.757 16.354 ( -1.760 1.760 6.833) 7.272 16.412 ( 0.372 -0.372 2.854) 2.902 17.883 ( -0.518 0.518 -3.286) 3.367 17.940 ( 1.731 -1.731 -5.485) 6.007 17.995 ( -2.829 2.829 4.722) 6.189 18.163 ( 4.906 -4.906 2.402) 7.342 ======================= Grid point 138 (60/90) ======================= q-point: ( 0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.10e-05 6.10e-05 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.067 ( 0.000 12.600 0.000) 12.600 1.186 ( 0.000 16.933 0.000) 16.933 1.550 ( 0.000 4.651 0.000) 4.651 2.063 ( 0.000 9.032 0.000) 9.032 2.091 ( -0.000 -4.333 -0.000) 4.333 2.649 ( 0.000 37.317 0.000) 37.317 2.994 ( -0.000 -12.593 -0.000) 12.593 3.054 ( -0.000 -4.035 -0.000) 4.035 3.263 ( -0.000 -10.674 -0.000) 10.674 3.634 ( 0.000 3.813 0.000) 3.813 3.819 ( -0.000 -2.139 -0.000) 2.139 3.828 ( -0.000 -2.657 -0.000) 2.657 3.914 ( -0.000 -1.051 -0.000) 1.051 4.192 ( -0.000 -13.286 -0.000) 13.286 4.375 ( 0.000 4.737 0.000) 4.737 5.181 ( 0.000 2.776 0.000) 2.776 5.597 ( 0.000 23.244 0.000) 23.244 5.710 ( 0.000 4.120 0.000) 4.120 5.910 ( -0.000 -0.021 -0.000) 0.021 6.556 ( -0.000 -2.197 -0.000) 2.197 6.761 ( -0.000 -18.238 -0.000) 18.238 8.556 ( 0.000 3.490 0.000) 3.490 15.313 ( -0.000 -0.170 -0.000) 0.170 15.703 ( 0.000 10.997 0.000) 10.997 16.188 ( -0.000 -4.559 -0.000) 4.559 16.549 ( 0.000 6.818 0.000) 6.818 17.767 ( 0.000 0.609 0.000) 0.609 17.948 ( -0.000 -5.132 -0.000) 5.132 18.291 ( -0.000 -6.869 -0.000) 6.869 18.540 ( 0.000 1.713 0.000) 1.713 ======================= Grid point 139 (61/90) ======================= q-point: ( 0.17 -0.17 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.10e-05 6.10e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.434 ( 15.207 4.138 -0.000) 15.760 1.559 ( 4.895 13.926 0.000) 14.761 1.819 ( 11.484 8.487 -0.000) 14.280 1.999 ( -1.199 -2.683 -0.000) 2.939 2.205 ( 0.974 4.062 0.000) 4.178 2.823 ( 5.272 -8.913 -0.000) 10.355 2.980 ( 1.058 -5.616 -0.000) 5.715 3.034 ( 1.475 -12.819 -0.000) 12.904 3.387 ( 4.246 24.734 0.000) 25.095 3.636 ( -2.806 -1.321 0.000) 3.101 3.670 ( -4.953 -6.028 -0.000) 7.802 3.796 ( -0.960 -1.246 -0.000) 1.572 3.876 ( -1.672 5.619 0.000) 5.862 3.989 ( -0.331 -7.178 -0.000) 7.186 4.371 ( -6.773 2.090 0.000) 7.088 5.165 ( 5.732 -8.925 -0.000) 10.607 5.759 ( -0.988 2.729 0.000) 2.902 5.920 ( 0.553 5.709 0.000) 5.736 6.256 ( 13.362 18.467 0.000) 22.795 6.447 ( -5.449 -2.308 0.000) 5.918 6.455 ( 10.438 -22.416 -0.000) 24.727 8.502 ( -7.338 -1.284 0.000) 7.449 15.340 ( 3.240 -0.074 -0.000) 3.241 15.969 ( 3.429 10.835 0.000) 11.365 16.039 ( -3.329 -5.734 -0.000) 6.630 16.676 ( -0.188 4.416 0.000) 4.420 17.776 ( -0.309 0.583 0.000) 0.660 17.841 ( 0.362 -5.212 -0.000) 5.224 18.183 ( 0.569 -3.780 -0.000) 3.823 18.548 ( -4.020 2.679 0.000) 4.831 ======================= Grid point 140 (62/90) ======================= q-point: ( 0.17 -0.17 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.10e-05 6.10e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.794 ( 13.890 0.363 -0.000) 13.895 1.922 ( 4.502 3.425 -0.000) 5.656 1.983 ( 2.832 7.635 0.000) 8.143 2.168 ( 7.167 0.569 -0.000) 7.189 2.393 ( 11.863 5.630 -0.000) 13.131 2.754 ( 3.690 -14.458 -0.000) 14.922 2.833 ( -1.641 -6.711 -0.000) 6.908 2.878 ( 9.435 -5.891 -0.000) 11.123 3.360 ( -1.044 -11.966 -0.000) 12.011 3.372 ( -7.161 -10.308 -0.000) 12.551 3.743 ( -3.657 1.290 0.000) 3.878 3.791 ( -4.285 3.226 0.000) 5.364 3.869 ( -0.347 4.548 0.000) 4.561 4.223 ( -8.705 -0.016 0.000) 8.705 4.268 ( 4.031 23.774 0.000) 24.113 5.063 ( -1.518 -6.371 -0.000) 6.550 5.818 ( 2.293 2.281 -0.000) 3.234 6.014 ( 9.356 -6.488 -0.000) 11.385 6.220 ( -7.001 -4.330 0.000) 8.232 6.252 ( 15.148 -23.042 -0.000) 27.575 6.988 ( 16.716 18.943 0.000) 25.264 8.203 ( -12.364 -7.896 0.000) 14.671 15.449 ( 6.248 1.040 -0.000) 6.334 15.838 ( -3.498 -6.665 -0.000) 7.527 16.266 ( 6.223 7.685 0.000) 9.889 16.680 ( -1.430 -2.749 -0.000) 3.098 17.766 ( 0.850 -2.907 -0.000) 3.028 17.779 ( -0.552 0.170 0.000) 0.577 18.183 ( -0.282 4.086 0.000) 4.096 18.475 ( -8.233 2.393 0.000) 8.574 ======================= Grid point 141 (63/90) ======================= q-point: ( 0.17 0.83 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.10e-05 6.10e-05 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.944 ( 1.778 -1.866 0.000) 2.577 1.944 ( 1.866 -1.778 0.000) 2.577 2.262 ( -0.380 -0.968 0.000) 1.040 2.262 ( 0.968 0.380 0.000) 1.040 2.544 ( 9.922 -12.700 -0.000) 16.117 2.544 ( 12.700 -9.922 -0.000) 16.117 2.940 ( -4.464 -8.822 0.000) 9.887 2.940 ( 8.822 4.464 0.000) 9.887 3.100 ( 1.322 -8.640 0.000) 8.740 3.100 ( 8.640 -1.322 0.000) 8.740 3.727 ( -3.611 3.292 0.000) 4.886 3.727 ( -3.292 3.611 0.000) 4.886 4.036 ( -8.452 0.113 0.000) 8.452 4.036 ( -0.113 8.452 0.000) 8.452 4.783 ( -9.810 0.592 0.000) 9.828 4.783 ( -0.592 9.810 0.000) 9.828 5.954 ( -0.098 -2.034 0.000) 2.036 5.954 ( 2.034 0.098 0.000) 2.036 6.129 ( 14.704 -16.530 0.000) 22.124 6.129 ( 16.530 -14.704 0.000) 22.124 7.678 ( -15.419 -13.275 0.000) 20.346 7.678 ( 13.275 15.419 0.000) 20.346 15.629 ( -1.407 -6.200 0.000) 6.357 15.629 ( 6.200 1.407 0.000) 6.357 16.522 ( -3.442 -6.644 0.000) 7.483 16.522 ( 6.644 3.442 0.000) 7.483 17.758 ( 0.135 -0.905 0.000) 0.915 17.758 ( 0.905 -0.135 0.000) 0.915 18.321 ( -7.672 3.131 0.000) 8.286 18.321 ( -3.131 7.672 0.000) 8.286 ======================= Grid point 148 (64/90) ======================= q-point: ( 0.38 -0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.10e-05 6.10e-05 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.333 ( 0.000 1.237 0.230) 1.258 1.797 ( 0.000 -1.672 -10.866) 10.994 1.852 ( 0.000 5.677 -1.712) 5.929 1.860 ( -0.000 7.332 7.611) 10.568 2.419 ( -0.000 3.291 12.195) 12.631 2.595 ( -0.000 -3.307 -0.401) 3.332 2.708 ( -0.000 -17.548 -0.819) 17.567 2.939 ( -0.000 -1.894 2.943) 3.500 3.336 ( 0.000 -10.198 -5.829) 11.746 3.460 ( 0.000 -1.840 -3.979) 4.384 3.818 ( 0.000 1.371 -1.089) 1.751 3.861 ( 0.000 -0.265 -0.363) 0.449 4.010 ( -0.000 1.789 12.663) 12.788 4.130 ( 0.000 16.033 -6.002) 17.120 4.490 ( -0.000 0.333 0.210) 0.394 4.979 ( -0.000 -2.587 6.490) 6.987 5.561 ( 0.000 -2.273 -19.890) 20.019 5.853 ( -0.000 -24.859 1.549) 24.907 5.908 ( -0.000 -8.222 3.922) 9.110 6.543 ( 0.000 21.832 -1.288) 21.870 6.555 ( -0.000 -1.478 7.336) 7.483 8.478 ( -0.000 -7.338 -0.084) 7.338 15.291 ( -0.000 -0.814 0.132) 0.825 15.880 ( -0.000 -5.804 -1.042) 5.897 16.272 ( -0.000 5.447 9.007) 10.526 16.613 ( 0.000 -2.243 -8.451) 8.744 17.785 ( 0.000 0.140 -0.056) 0.151 17.805 ( -0.000 -3.444 4.958) 6.037 18.130 ( 0.000 4.468 -4.560) 6.384 18.682 ( 0.000 4.992 0.753) 5.049 ======================= Grid point 149 (65/90) ======================= q-point: (-0.62 -0.18 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.10e-05 6.10e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.492 ( 13.520 -0.407 -0.397) 13.532 1.766 ( -0.873 0.489 -10.571) 10.619 1.976 ( 2.687 1.109 -1.801) 3.419 2.051 ( 8.805 1.067 -4.349) 9.878 2.305 ( 2.171 -20.985 -1.276) 21.135 2.492 ( 0.390 2.081 12.552) 12.730 2.665 ( 6.952 2.189 5.467) 9.111 2.907 ( -1.744 0.721 4.605) 4.977 3.112 ( 0.113 -11.184 1.220) 11.251 3.334 ( -3.583 -5.487 2.281) 6.939 3.834 ( -0.405 -0.207 -1.214) 1.296 3.847 ( -3.029 3.353 -0.641) 4.564 4.064 ( -0.854 3.919 4.780) 6.240 4.338 ( -6.052 1.948 -5.298) 8.276 4.469 ( -0.518 6.908 -9.117) 11.450 5.048 ( 11.860 -4.793 8.828) 15.542 5.429 ( 8.247 -20.020 -3.300) 21.902 5.520 ( 4.808 -12.185 -15.055) 19.956 5.748 ( -0.384 -2.823 8.161) 8.644 6.455 ( -5.476 -1.713 9.694) 11.265 7.081 ( 10.210 18.494 -1.509) 21.179 8.193 ( -6.926 -12.794 0.812) 14.571 15.331 ( 5.490 -0.539 0.563) 5.546 15.718 ( 0.033 -9.447 0.851) 9.485 16.338 ( 0.814 -0.667 3.683) 3.830 16.540 ( -0.307 -2.357 -5.171) 5.691 17.759 ( 0.256 -1.129 3.399) 3.591 17.790 ( 0.353 -0.435 0.974) 1.123 18.276 ( -1.113 9.119 -6.874) 11.474 18.753 ( -5.940 7.697 2.887) 10.142 ======================= Grid point 150 (66/90) ======================= q-point: (-0.62 -0.18 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.10e-05 6.10e-05 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.731 ( 0.531 -0.531 -5.667) 5.716 1.817 ( 7.974 -7.974 0.160) 11.278 1.897 ( 9.217 -9.217 -7.500) 15.038 2.066 ( 5.944 -5.944 -7.060) 10.978 2.180 ( 5.206 -5.206 -5.307) 9.076 2.536 ( -0.224 0.224 13.540) 13.544 2.821 ( 4.463 -4.463 6.021) 8.723 2.891 ( 4.063 -4.063 8.828) 10.533 3.000 ( -1.247 1.247 0.327) 1.794 3.161 ( -1.235 1.235 7.801) 7.995 3.825 ( -3.186 3.186 -1.280) 4.685 3.853 ( -1.233 1.233 0.026) 1.744 4.116 ( -2.241 2.241 -3.106) 4.438 4.240 ( -3.027 3.027 3.042) 5.252 4.561 ( -3.007 3.007 -16.205) 16.754 5.152 ( 12.989 -12.989 6.209) 19.390 5.313 ( 21.795 -21.795 1.556) 30.862 5.381 ( 8.810 -8.810 -13.611) 18.452 5.766 ( -7.157 7.157 5.372) 11.459 6.349 ( -2.385 2.385 11.497) 11.982 7.607 ( -0.508 0.508 -4.383) 4.441 7.762 ( 1.582 -1.582 3.933) 4.525 15.453 ( 3.692 -3.692 -0.243) 5.227 15.549 ( 5.770 -5.770 3.126) 8.738 16.319 ( 3.745 -3.745 -4.896) 7.213 16.523 ( -0.347 0.347 2.500) 2.548 17.757 ( 0.234 -0.234 1.410) 1.449 17.784 ( 0.334 -0.334 2.420) 2.465 18.376 ( -5.230 5.230 -9.779) 12.261 18.766 ( -9.505 9.505 5.818) 14.647 ======================= Grid point 157 (67/90) ======================= q-point: (-0.41 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.10e-05 6.10e-05 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.237 ( 0.000 -4.125 -6.301) 7.531 1.657 ( 0.000 -7.540 -8.302) 11.215 1.674 ( 0.000 -3.212 -8.946) 9.506 1.784 ( -0.000 -13.038 0.893) 13.068 1.950 ( -0.000 -4.688 -1.025) 4.799 2.693 ( -0.000 -2.700 1.468) 3.073 2.868 ( -0.000 5.198 11.400) 12.529 3.061 ( -0.000 -5.780 10.946) 12.379 3.061 ( 0.000 5.751 2.537) 6.286 3.389 ( -0.000 -0.236 4.543) 4.549 3.805 ( 0.000 1.523 -0.604) 1.639 3.969 ( 0.000 3.882 -0.102) 3.883 4.087 ( 0.000 -1.682 -7.357) 7.547 4.396 ( -0.000 -3.945 -2.026) 4.434 4.435 ( -0.000 4.653 4.061) 6.177 4.600 ( 0.000 -10.541 -11.110) 15.315 4.851 ( -0.000 -19.528 -8.464) 21.284 4.894 ( -0.000 -23.102 4.933) 23.623 6.264 ( -0.000 16.221 14.690) 21.884 6.640 ( -0.000 -0.433 4.410) 4.431 7.255 ( 0.000 13.623 -3.474) 14.059 8.014 ( -0.000 -15.262 3.498) 15.658 15.267 ( -0.000 -0.720 1.007) 1.238 15.537 ( -0.000 -10.804 2.293) 11.045 16.195 ( -0.000 -6.422 -1.118) 6.519 16.571 ( 0.000 3.476 -1.058) 3.634 17.775 ( 0.000 -0.294 -0.430) 0.521 17.808 ( -0.000 -1.761 2.994) 3.474 18.318 ( 0.000 5.214 -3.615) 6.344 19.106 ( 0.000 15.292 0.364) 15.296 ======================= Grid point 158 (68/90) ======================= q-point: (-0.41 -0.19 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.10e-05 6.10e-05 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.324 ( 9.097 -9.097 -9.801) 16.173 1.350 ( 9.929 -9.929 -7.646) 15.989 1.679 ( 1.851 -1.851 -3.634) 4.478 1.713 ( 4.098 -4.098 -7.624) 9.576 1.897 ( 1.296 -1.296 0.923) 2.052 2.654 ( 1.387 -1.387 -2.176) 2.929 2.946 ( 0.388 -0.388 12.643) 12.655 2.971 ( 1.735 -1.735 11.107) 11.375 3.225 ( -3.295 3.295 7.268) 8.634 3.300 ( 0.491 -0.491 3.461) 3.530 3.892 ( -2.137 2.137 -0.532) 3.069 3.928 ( -1.952 1.952 0.712) 2.850 4.084 ( -2.315 2.315 -8.784) 9.374 4.311 ( 0.761 -0.761 -2.709) 2.915 4.490 ( 7.044 -7.044 6.216) 11.742 4.559 ( 6.700 -6.700 -0.418) 9.485 4.576 ( 7.959 -7.959 -12.231) 16.622 4.646 ( 13.255 -13.255 -5.022) 19.407 6.502 ( -10.983 10.983 18.242) 23.959 6.583 ( -1.435 1.435 2.831) 3.483 7.539 ( -0.380 0.380 -4.347) 4.380 7.705 ( 5.098 -5.098 3.522) 8.024 15.327 ( 3.208 -3.208 1.760) 4.867 15.351 ( 4.689 -4.689 1.283) 6.754 16.122 ( 2.499 -2.499 0.200) 3.540 16.606 ( -1.551 1.551 -0.532) 2.257 17.769 ( 0.182 -0.182 0.157) 0.302 17.793 ( 1.122 -1.122 1.091) 1.926 18.373 ( -2.375 2.375 -4.800) 5.859 19.288 ( -10.796 10.796 3.271) 15.615 ======================= Grid point 166 (69/90) ======================= q-point: (-0.20 -0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.10e-05 6.10e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.804 ( 0.000 0.000 -17.862) 17.862 0.804 ( 0.000 0.000 -17.862) 17.862 1.502 ( 0.000 0.000 -3.167) 3.167 1.502 ( 0.000 0.000 -3.167) 3.167 2.065 ( -0.000 -0.000 9.423) 9.423 2.221 ( 0.000 0.000 -36.587) 36.587 3.127 ( -0.000 -0.000 5.736) 5.736 3.127 ( -0.000 -0.000 5.736) 5.736 3.402 ( -0.000 -0.000 7.548) 7.548 3.402 ( -0.000 -0.000 7.548) 7.548 3.889 ( 0.000 0.000 -13.016) 13.016 4.024 ( 0.000 0.000 -0.750) 0.750 4.102 ( 0.000 0.000 -0.142) 0.142 4.102 ( 0.000 0.000 -0.142) 0.142 4.188 ( -0.000 -0.000 1.066) 1.066 4.303 ( -0.000 -0.000 3.221) 3.221 4.303 ( -0.000 -0.000 3.221) 3.221 4.761 ( -0.000 -0.000 15.154) 15.154 6.570 ( 0.000 0.000 -6.937) 6.937 7.290 ( -0.000 -0.000 21.002) 21.002 7.456 ( 0.000 0.000 -4.416) 4.416 7.456 ( 0.000 0.000 -4.416) 4.416 15.278 ( -0.000 -0.000 1.342) 1.342 15.278 ( -0.000 -0.000 1.342) 1.342 16.143 ( -0.000 -0.000 5.597) 5.597 16.562 ( 0.000 0.000 -7.369) 7.369 17.755 ( 0.000 0.000 -0.581) 0.581 17.755 ( 0.000 0.000 -0.581) 0.581 18.404 ( -0.000 -0.000 3.023) 3.023 19.679 ( -0.000 -0.000 4.055) 4.055 ======================= Grid point 170 (70/90) ======================= q-point: (-0.20 -0.20 0.64) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.10e-05 6.10e-05 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.661 ( 1.669 1.669 5.624) 6.099 1.749 ( -2.035 -2.035 1.850) 3.421 2.507 ( 4.082 4.082 -1.507) 5.966 2.522 ( 4.229 4.229 -8.620) 10.492 2.800 ( 10.421 10.421 -1.962) 14.867 3.029 ( 2.394 2.394 6.201) 7.066 3.118 ( 3.081 3.081 -1.710) 4.680 3.158 ( -6.114 -6.114 1.817) 8.836 3.294 ( -5.805 -5.805 -0.834) 8.252 3.322 ( -2.490 -2.490 2.790) 4.493 3.585 ( 2.157 2.157 1.799) 3.542 3.586 ( 0.553 0.553 -4.150) 4.223 3.748 ( -2.112 -2.112 -1.294) 3.255 3.850 ( -4.859 -4.859 3.227) 7.591 4.543 ( 1.882 1.882 -11.444) 11.749 4.590 ( -0.239 -0.239 8.923) 8.929 5.886 ( 0.993 0.993 5.426) 5.605 6.018 ( -4.726 -4.726 -4.150) 7.867 6.554 ( 10.327 10.327 -0.804) 14.627 6.829 ( -0.728 -0.728 3.114) 3.280 7.379 ( 8.105 8.105 -3.075) 11.868 7.756 ( -7.841 -7.841 2.176) 11.300 15.757 ( 4.171 4.171 -3.772) 7.002 15.940 ( -4.544 -4.544 -3.775) 7.453 16.297 ( 5.477 5.477 2.222) 8.058 16.439 ( -1.128 -1.128 5.372) 5.604 17.879 ( 1.430 1.430 -4.999) 5.392 17.917 ( -0.643 -0.643 -0.706) 1.151 18.072 ( -1.236 -1.236 5.697) 5.959 18.120 ( -3.487 -3.487 -0.986) 5.029 ======================= Grid point 184 (71/90) ======================= q-point: ( 0.22 -0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.10e-05 6.10e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.257 ( 0.000 5.889 0.000) 5.889 1.507 ( 0.000 14.086 0.000) 14.086 1.688 ( 0.000 8.541 0.000) 8.541 2.013 ( -0.000 -2.861 -0.000) 2.861 2.196 ( 0.000 3.831 0.000) 3.831 2.763 ( -0.000 -9.594 -0.000) 9.594 2.969 ( -0.000 -3.976 -0.000) 3.976 3.019 ( -0.000 -13.092 -0.000) 13.092 3.342 ( 0.000 26.966 0.000) 26.966 3.672 ( -0.000 -0.661 -0.000) 0.661 3.727 ( -0.000 -7.271 -0.000) 7.271 3.802 ( 0.000 0.336 0.000) 0.336 3.891 ( -0.000 -1.168 -0.000) 1.168 3.986 ( -0.000 -2.930 -0.000) 2.930 4.452 ( 0.000 2.755 0.000) 2.755 5.087 ( -0.000 -8.830 -0.000) 8.830 5.776 ( 0.000 2.193 0.000) 2.193 5.949 ( 0.000 0.707 0.000) 0.707 6.081 ( 0.000 23.530 0.000) 23.530 6.337 ( -0.000 -22.707 -0.000) 22.707 6.510 ( -0.000 -2.539 -0.000) 2.539 8.580 ( -0.000 -1.617 -0.000) 1.617 15.305 ( -0.000 -0.564 -0.000) 0.564 15.934 ( 0.000 10.922 0.000) 10.922 16.076 ( -0.000 -6.344 -0.000) 6.344 16.679 ( 0.000 4.961 0.000) 4.961 17.779 ( 0.000 0.457 0.000) 0.457 17.837 ( -0.000 -5.325 -0.000) 5.325 18.174 ( -0.000 -3.539 -0.000) 3.539 18.591 ( 0.000 3.187 0.000) 3.187 ======================= Grid point 185 (72/90) ======================= q-point: ( 0.22 -0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.10e-05 6.10e-05 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.485 ( 13.518 1.258 -0.000) 13.576 1.806 ( 4.719 9.183 0.000) 10.325 1.980 ( -0.757 1.664 0.000) 1.829 1.982 ( 9.531 6.362 -0.000) 11.459 2.250 ( 2.632 0.907 -0.000) 2.784 2.668 ( 5.217 -7.192 -0.000) 8.885 2.740 ( 2.948 -14.871 -0.000) 15.160 2.879 ( -2.133 -3.510 -0.000) 4.107 3.379 ( -0.668 -12.561 -0.000) 12.579 3.496 ( -4.455 -9.853 -0.000) 10.814 3.805 ( -2.237 1.737 0.000) 2.832 3.842 ( -0.948 9.733 0.000) 9.779 3.872 ( 0.033 -1.508 -0.000) 1.509 4.216 ( 1.263 23.101 0.000) 23.135 4.392 ( -7.454 -0.019 0.000) 7.454 4.996 ( 6.400 -6.984 -0.000) 9.473 5.788 ( 0.450 -0.857 -0.000) 0.968 5.884 ( 2.966 -8.694 -0.000) 9.186 5.971 ( 10.921 -22.945 -0.000) 25.412 6.374 ( -6.395 -3.650 0.000) 7.363 6.685 ( 11.560 20.808 0.000) 23.804 8.407 ( -7.001 -7.920 -0.000) 10.570 15.336 ( 4.266 -0.380 -0.000) 4.283 15.900 ( -2.280 -7.865 -0.000) 8.189 16.167 ( 3.251 7.940 0.000) 8.580 16.705 ( -0.976 -2.112 -0.000) 2.327 17.751 ( 0.553 -3.158 -0.000) 3.206 17.785 ( -0.094 0.208 0.000) 0.228 18.186 ( -0.012 4.791 0.000) 4.791 18.616 ( -5.036 3.816 0.000) 6.318 ======================= Grid point 186 (73/90) ======================= q-point: (-0.78 -0.22 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.10e-05 6.10e-05 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.799 ( 13.021 0.142 -0.000) 13.022 1.925 ( 0.701 -1.128 -0.000) 1.328 2.149 ( 6.355 -1.770 -0.000) 6.597 2.178 ( 5.583 8.192 0.000) 9.914 2.395 ( 3.930 -18.716 -0.000) 19.124 2.400 ( 6.142 -4.928 -0.000) 7.875 2.804 ( 11.216 -2.272 -0.000) 11.443 2.813 ( 1.094 4.098 0.000) 4.242 3.100 ( -0.398 -11.938 -0.000) 11.944 3.166 ( -7.910 -8.751 -0.000) 11.796 3.790 ( -3.272 2.889 0.000) 4.365 3.808 ( -3.288 1.007 0.000) 3.439 4.025 ( 0.655 7.973 0.000) 8.000 4.210 ( -8.105 -1.151 0.000) 8.186 4.710 ( 2.402 17.601 0.000) 17.764 4.967 ( -1.759 -3.234 -0.000) 3.682 5.734 ( 16.664 -19.889 -0.000) 25.947 5.754 ( 12.755 -17.918 -0.000) 21.995 5.916 ( 4.858 1.050 -0.000) 4.971 6.124 ( -8.083 -4.697 0.000) 9.349 7.367 ( 15.141 17.423 0.000) 23.082 7.980 ( -12.719 -13.252 -0.000) 18.368 15.469 ( 7.898 0.905 -0.000) 7.950 15.678 ( -2.158 -8.786 -0.000) 9.047 16.384 ( 6.032 3.793 -0.000) 7.126 16.574 ( -1.709 -6.805 -0.000) 7.016 17.735 ( 1.067 -0.138 -0.000) 1.076 17.769 ( -0.808 -0.880 -0.000) 1.195 18.349 ( -1.302 11.037 0.000) 11.114 18.531 ( -9.972 2.994 0.000) 10.412 ======================= Grid point 195 (74/90) ======================= q-point: (-0.57 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.10e-05 6.10e-05 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.339 ( 0.000 -0.558 -0.759) 0.942 1.786 ( 0.000 0.529 -9.490) 9.504 1.913 ( 0.000 0.387 -7.192) 7.202 1.974 ( 0.000 3.609 0.654) 3.667 2.283 ( -0.000 -20.932 -0.423) 20.936 2.493 ( -0.000 1.816 12.252) 12.386 2.585 ( -0.000 1.767 5.848) 6.109 2.932 ( -0.000 1.565 2.709) 3.129 3.109 ( -0.000 -11.780 1.967) 11.943 3.371 ( -0.000 -4.609 0.649) 4.655 3.826 ( 0.000 -0.322 -1.680) 1.710 3.894 ( 0.000 3.112 0.305) 3.127 4.071 ( -0.000 3.772 5.396) 6.584 4.414 ( 0.000 9.476 -13.581) 16.560 4.477 ( -0.000 -1.589 -0.411) 1.641 4.898 ( -0.000 -6.765 6.860) 9.634 5.325 ( -0.000 -25.779 2.391) 25.889 5.486 ( 0.000 -9.014 -19.290) 21.292 5.758 ( -0.000 0.079 9.219) 9.220 6.518 ( -0.000 -1.995 9.393) 9.603 6.969 ( 0.000 19.028 -1.697) 19.104 8.266 ( -0.000 -12.788 0.782) 12.812 15.271 ( -0.000 -1.040 0.397) 1.113 15.718 ( -0.000 -9.464 -0.045) 9.464 16.331 ( -0.000 -1.166 5.787) 5.904 16.543 ( 0.000 -2.669 -5.674) 6.270 17.757 ( -0.000 -1.178 4.066) 4.233 17.785 ( 0.000 -0.088 -0.169) 0.190 18.288 ( 0.000 9.706 -6.816) 11.860 18.817 ( 0.000 8.195 2.887) 8.689 ======================= Grid point 196 (75/90) ======================= q-point: (-0.57 -0.23 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.10e-05 6.10e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.473 ( 14.113 -1.310 -1.295) 14.232 1.770 ( -0.953 -4.557 -4.590) 6.538 1.851 ( 0.626 -13.959 -8.002) 16.102 1.969 ( 4.496 -3.503 -8.030) 9.847 2.063 ( 4.981 -1.466 -6.826) 8.576 2.528 ( 0.394 0.958 13.056) 13.097 2.698 ( 5.769 0.669 10.014) 11.576 2.863 ( -0.401 -8.603 7.922) 11.701 3.012 ( -0.059 5.320 1.453) 5.515 3.245 ( -4.602 -3.182 4.924) 7.453 3.845 ( 1.110 1.513 -0.872) 2.069 3.911 ( -4.227 2.283 -0.294) 4.813 4.144 ( -0.950 3.515 -1.575) 3.967 4.321 ( -4.520 -1.787 1.096) 4.982 4.577 ( 2.558 1.863 -11.439) 11.869 4.841 ( 12.970 -13.812 -0.070) 18.947 4.943 ( 12.593 -22.904 1.453) 26.178 5.260 ( 3.753 -11.749 -13.603) 18.362 5.899 ( -4.262 12.288 9.620) 16.177 6.425 ( -4.287 -0.900 11.330) 12.148 7.417 ( 9.435 13.735 -1.737) 16.754 7.907 ( -6.835 -14.110 0.719) 15.695 15.320 ( 6.289 -0.555 0.640) 6.346 15.508 ( 0.359 -10.459 1.142) 10.528 16.259 ( 1.904 -5.074 -3.849) 6.648 16.525 ( 0.089 -0.081 4.411) 4.413 17.754 ( 0.107 0.410 1.569) 1.625 17.782 ( -0.031 -0.387 0.799) 0.889 18.455 ( -2.508 7.447 -10.850) 13.397 18.944 ( -6.808 10.309 7.190) 14.294 ======================= Grid point 204 (76/90) ======================= q-point: (-0.36 -0.24 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.10e-05 6.10e-05 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.154 ( 0.000 -3.397 -10.070) 10.627 1.304 ( 0.000 -16.483 -9.995) 19.276 1.626 ( 0.000 -1.461 -8.561) 8.685 1.684 ( 0.000 -5.073 -5.320) 7.351 1.892 ( -0.000 -0.486 3.002) 3.041 2.643 ( 0.000 -1.534 -3.308) 3.647 2.925 ( -0.000 1.145 12.296) 12.349 2.968 ( -0.000 -3.115 12.371) 12.757 3.211 ( 0.000 6.979 3.661) 7.881 3.342 ( -0.000 -3.784 5.517) 6.690 3.872 ( 0.000 5.482 0.775) 5.536 4.052 ( 0.000 3.761 0.041) 3.762 4.078 ( 0.000 -0.463 -7.674) 7.688 4.298 ( -0.000 -6.076 -2.390) 6.529 4.316 ( -0.000 -8.945 4.279) 9.916 4.467 ( -0.000 -16.950 4.443) 17.523 4.520 ( 0.000 -11.743 -22.288) 25.192 4.565 ( 0.000 2.822 0.152) 2.826 6.568 ( -0.000 8.787 9.145) 12.682 6.662 ( -0.000 5.526 14.683) 15.688 7.471 ( 0.000 7.178 -3.882) 8.161 7.708 ( -0.000 -13.291 0.695) 13.310 15.255 ( -0.000 -0.448 1.234) 1.313 15.336 ( -0.000 -7.830 1.670) 8.006 16.097 ( -0.000 -3.067 0.687) 3.142 16.622 ( 0.000 1.505 0.412) 1.560 17.770 ( 0.000 -0.200 -0.524) 0.561 17.778 ( -0.000 -1.039 0.665) 1.234 18.398 ( 0.000 2.576 -5.407) 5.989 19.409 ( 0.000 12.423 5.490) 13.582 ======================= Grid point 231 (77/90) ======================= q-point: ( 0.28 -0.28 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.10e-05 6.10e-05 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.330 ( 0.000 1.771 0.000) 1.771 1.755 ( 0.000 9.525 0.000) 9.525 1.870 ( 0.000 8.177 0.000) 8.177 1.990 ( 0.000 1.121 0.000) 1.121 2.229 ( -0.000 -0.183 -0.000) 0.183 2.603 ( -0.000 -5.956 -0.000) 5.956 2.716 ( -0.000 -16.502 -0.000) 16.502 2.904 ( -0.000 -2.013 -0.000) 2.013 3.386 ( -0.000 -12.994 -0.000) 12.994 3.543 ( -0.000 -9.740 -0.000) 9.740 3.829 ( 0.000 2.204 0.000) 2.204 3.852 ( 0.000 10.153 0.000) 10.153 3.867 ( -0.000 -1.137 -0.000) 1.137 4.205 ( 0.000 22.235 0.000) 22.235 4.487 ( 0.000 0.673 0.000) 0.673 4.902 ( -0.000 -8.472 -0.000) 8.472 5.802 ( 0.000 0.638 0.000) 0.638 5.836 ( -0.000 -25.545 -0.000) 25.545 5.861 ( -0.000 -9.792 -0.000) 9.792 6.447 ( -0.000 -3.562 -0.000) 3.562 6.556 ( 0.000 22.279 0.000) 22.279 8.480 ( -0.000 -8.027 -0.000) 8.027 15.289 ( -0.000 -0.959 -0.000) 0.959 15.924 ( -0.000 -8.441 -0.000) 8.441 16.133 ( 0.000 7.995 0.000) 7.995 16.716 ( -0.000 -1.956 -0.000) 1.956 17.745 ( -0.000 -3.223 -0.000) 3.223 17.785 ( 0.000 0.202 0.000) 0.202 18.186 ( 0.000 5.246 0.000) 5.246 18.669 ( 0.000 4.363 0.000) 4.363 ======================= Grid point 232 (78/90) ======================= q-point: (-0.72 -0.28 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.10e-05 6.10e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.495 ( 13.245 -0.101 -0.000) 13.245 1.904 ( 1.440 1.411 -0.000) 2.016 2.057 ( 4.122 1.094 -0.000) 4.265 2.080 ( 3.012 5.201 0.000) 6.010 2.259 ( 5.227 -0.050 -0.000) 5.227 2.357 ( 0.520 -17.428 -0.000) 17.436 2.601 ( 7.740 -2.720 -0.000) 8.204 2.856 ( -3.480 1.125 0.000) 3.657 3.101 ( 0.499 -13.077 -0.000) 13.086 3.307 ( -5.186 -7.756 -0.000) 9.330 3.847 ( -0.456 -0.357 0.000) 0.579 3.856 ( -2.824 2.957 0.000) 4.089 4.016 ( 0.052 7.452 0.000) 7.452 4.371 ( -7.463 -2.055 0.000) 7.741 4.677 ( 0.903 19.133 0.000) 19.154 4.868 ( 9.243 -6.176 -0.000) 11.117 5.423 ( 11.566 -25.069 -0.000) 27.608 5.592 ( 3.542 -18.236 -0.000) 18.577 5.848 ( 2.162 2.669 0.000) 3.435 6.291 ( -6.913 -4.190 0.000) 8.084 7.097 ( 10.122 18.599 0.000) 21.175 8.186 ( -6.995 -12.969 -0.000) 14.735 15.326 ( 5.403 -0.561 -0.000) 5.432 15.715 ( -1.276 -10.030 -0.000) 10.111 16.286 ( 3.248 3.648 0.000) 4.884 16.600 ( -0.859 -7.246 -0.000) 7.297 17.718 ( 0.614 -0.117 -0.000) 0.625 17.783 ( -0.434 -0.348 0.000) 0.556 18.372 ( -0.849 12.268 0.000) 12.297 18.703 ( -6.150 4.529 0.000) 7.637 ======================= Grid point 234 (79/90) ======================= q-point: ( 0.28 0.72 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.10e-05 6.10e-05 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.802 ( 0.062 -13.357 0.000) 13.357 1.802 ( 13.357 -0.062 0.000) 13.357 2.099 ( 4.485 -5.146 0.000) 6.826 2.099 ( 5.146 -4.485 0.000) 6.826 2.285 ( 0.337 -2.547 0.000) 2.569 2.285 ( 2.547 -0.337 0.000) 2.569 2.769 ( 1.426 -9.856 0.000) 9.959 2.769 ( 9.856 -1.426 0.000) 9.959 3.039 ( -5.652 -2.365 0.000) 6.127 3.039 ( 2.365 5.652 0.000) 6.127 3.845 ( -2.354 2.117 0.000) 3.166 3.845 ( -2.117 2.354 0.000) 3.166 4.180 ( -6.167 -0.784 0.000) 6.216 4.180 ( 0.784 6.167 0.000) 6.216 4.917 ( 1.044 -1.133 0.000) 1.541 4.917 ( 1.133 -1.044 0.000) 1.541 5.338 ( 15.113 -18.982 0.000) 24.263 5.338 ( 18.982 -15.113 0.000) 24.263 6.032 ( -4.062 0.179 0.000) 4.066 6.032 ( -0.179 4.062 0.000) 4.066 7.688 ( -12.859 -13.766 0.000) 18.838 7.688 ( 13.766 12.859 0.000) 18.838 15.486 ( -0.098 -8.871 0.000) 8.872 15.486 ( 8.871 0.098 0.000) 8.872 16.431 ( 0.479 -4.749 0.000) 4.773 16.431 ( 4.749 -0.479 0.000) 4.773 17.750 ( -1.040 -0.663 0.000) 1.233 17.750 ( 0.663 1.040 0.000) 1.233 18.593 ( -9.039 5.595 0.000) 10.631 18.593 ( -5.595 9.039 0.000) 10.631 ======================= Grid point 243 (80/90) ======================= q-point: (-0.51 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.10e-05 6.10e-05 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.316 ( 0.000 -1.555 -1.942) 2.488 1.781 ( -0.000 -8.966 -2.237) 9.241 1.857 ( 0.000 -10.544 -9.508) 14.198 1.892 ( 0.000 -1.823 -11.108) 11.256 2.016 ( 0.000 -0.500 -5.206) 5.230 2.527 ( -0.000 0.968 13.004) 13.040 2.629 ( -0.000 1.844 11.233) 11.383 2.873 ( -0.000 -10.187 6.927) 12.319 3.011 ( 0.000 5.877 2.047) 6.223 3.297 ( -0.000 -2.800 3.822) 4.738 3.826 ( 0.000 0.613 -1.076) 1.238 3.970 ( 0.000 4.089 0.008) 4.089 4.156 ( 0.000 4.218 -0.770) 4.288 4.427 ( -0.000 -3.136 -1.044) 3.305 4.449 ( -0.000 -9.132 -1.234) 9.215 4.728 ( 0.000 -4.934 -10.042) 11.189 4.811 ( -0.000 -23.596 2.948) 23.780 5.220 ( 0.000 -12.868 -14.331) 19.261 5.940 ( -0.000 13.356 11.484) 17.614 6.479 ( -0.000 -1.609 10.953) 11.071 7.312 ( 0.000 14.008 -1.985) 14.148 7.979 ( -0.000 -14.183 0.465) 14.191 15.250 ( -0.000 -0.962 0.611) 1.140 15.505 ( -0.000 -10.639 0.708) 10.662 16.240 ( -0.000 -5.710 -3.043) 6.470 16.523 ( -0.000 -0.258 4.813) 4.820 17.753 ( -0.000 0.516 2.064) 2.127 17.782 ( 0.000 -0.194 -0.257) 0.322 18.481 ( 0.000 8.182 -11.102) 13.791 19.017 ( -0.000 10.820 7.648) 13.250 ======================= Grid point 244 (81/90) ======================= q-point: (-0.51 -0.29 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.10e-05 6.10e-05 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.444 ( 7.865 -7.865 -2.254) 11.349 1.445 ( 7.952 -7.952 -2.469) 11.513 1.824 ( -0.999 0.999 -11.262) 11.350 1.912 ( 2.849 -2.849 -10.333) 11.091 2.006 ( 3.179 -3.179 -9.909) 10.881 2.533 ( 0.040 -0.040 11.915) 11.915 2.696 ( 1.726 -1.726 11.089) 11.354 2.726 ( 3.039 -3.039 11.879) 12.632 3.131 ( -3.524 3.524 2.038) 5.384 3.209 ( -0.707 0.707 4.733) 4.837 3.903 ( -1.315 1.315 -0.524) 1.932 3.917 ( -1.372 1.372 0.309) 1.965 4.197 ( -1.631 1.631 -3.419) 4.124 4.305 ( 0.232 -0.232 2.389) 2.411 4.443 ( 13.056 -13.056 -0.265) 18.467 4.525 ( 13.076 -13.076 3.567) 18.833 4.712 ( 0.760 -0.760 -13.882) 13.923 5.074 ( 6.446 -6.446 -15.925) 18.349 6.123 ( -7.701 7.701 13.526) 17.365 6.431 ( -1.529 1.529 11.634) 11.833 7.615 ( 0.034 -0.034 -2.930) 2.931 7.672 ( 2.365 -2.365 0.584) 3.396 15.302 ( 3.226 -3.226 0.529) 4.593 15.325 ( 4.426 -4.426 1.192) 6.372 16.173 ( 2.923 -2.923 -5.263) 6.692 16.520 ( 0.373 -0.373 8.095) 8.112 17.765 ( -0.433 0.433 0.078) 0.617 17.776 ( 0.033 -0.033 0.565) 0.567 18.571 ( -3.742 3.742 -13.444) 14.448 19.140 ( -7.707 7.707 10.722) 15.289 ======================= Grid point 252 (82/90) ======================= q-point: (-0.30 -0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.10e-05 6.10e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.116 ( 0.000 0.000 -11.650) 11.650 1.116 ( 0.000 0.000 -11.650) 11.650 1.611 ( 0.000 0.000 -8.294) 8.294 1.611 ( 0.000 0.000 -8.294) 8.294 1.894 ( -0.000 -0.000 4.851) 4.851 2.630 ( 0.000 0.000 -4.602) 4.602 2.935 ( -0.000 -0.000 12.260) 12.260 2.935 ( -0.000 -0.000 12.260) 12.260 3.290 ( -0.000 -0.000 4.091) 4.091 3.290 ( -0.000 -0.000 4.091) 4.091 4.035 ( -0.000 -0.000 4.654) 4.654 4.035 ( -0.000 -0.000 4.654) 4.654 4.043 ( 0.000 0.000 -1.094) 1.094 4.162 ( -0.000 -0.000 1.410) 1.410 4.300 ( 0.000 0.000 -1.527) 1.527 4.300 ( 0.000 0.000 -1.527) 1.527 4.352 ( 0.000 0.000 -29.809) 29.809 4.597 ( -0.000 -0.000 0.623) 0.623 6.612 ( -0.000 -0.000 2.813) 2.813 6.792 ( -0.000 -0.000 26.461) 26.461 7.546 ( 0.000 0.000 -4.047) 4.047 7.546 ( 0.000 0.000 -4.047) 4.047 15.250 ( -0.000 -0.000 1.313) 1.313 15.250 ( -0.000 -0.000 1.313) 1.313 16.066 ( -0.000 -0.000 1.278) 1.278 16.636 ( -0.000 -0.000 1.298) 1.298 17.767 ( 0.000 0.000 -0.557) 0.557 17.767 ( 0.000 0.000 -0.557) 0.557 18.425 ( 0.000 0.000 -6.093) 6.093 19.549 ( -0.000 -0.000 8.849) 8.849 ======================= Grid point 279 (83/90) ======================= q-point: (-0.67 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.10e-05 6.10e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.345 ( -0.000 -0.067 -0.000) 0.067 1.883 ( 0.000 3.312 0.000) 3.312 1.999 ( 0.000 4.059 0.000) 4.059 2.053 ( 0.000 2.564 0.000) 2.564 2.212 ( -0.000 -0.968 -0.000) 0.968 2.355 ( -0.000 -16.579 -0.000) 16.579 2.515 ( -0.000 -2.757 -0.000) 2.757 2.902 ( 0.000 2.130 0.000) 2.130 3.090 ( -0.000 -14.756 -0.000) 14.756 3.362 ( -0.000 -7.181 -0.000) 7.181 3.846 ( -0.000 -0.812 -0.000) 0.812 3.889 ( 0.000 3.517 0.000) 3.517 4.018 ( 0.000 7.241 0.000) 7.241 4.481 ( -0.000 -1.270 -0.000) 1.270 4.669 ( 0.000 19.670 0.000) 19.670 4.724 ( -0.000 -9.828 -0.000) 9.828 5.300 ( -0.000 -26.124 -0.000) 26.124 5.563 ( -0.000 -17.757 -0.000) 17.757 5.825 ( 0.000 2.455 0.000) 2.455 6.368 ( -0.000 -3.890 -0.000) 3.890 6.986 ( 0.000 19.177 0.000) 19.177 8.260 ( -0.000 -12.915 -0.000) 12.915 15.267 ( -0.000 -1.165 -0.000) 1.165 15.728 ( -0.000 -10.533 -0.000) 10.533 16.253 ( 0.000 3.568 0.000) 3.568 16.609 ( -0.000 -7.520 -0.000) 7.520 17.711 ( -0.000 -0.096 -0.000) 0.096 17.787 ( -0.000 -0.035 -0.000) 0.035 18.381 ( 0.000 12.750 0.000) 12.750 18.768 ( 0.000 5.135 0.000) 5.135 ======================= Grid point 281 (84/90) ======================= q-point: (-0.67 -0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.10e-05 6.10e-05 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.484 ( 13.505 -0.862 -0.000) 13.533 1.802 ( 0.062 -15.317 -0.000) 15.317 2.024 ( 3.267 -2.201 -0.000) 3.939 2.053 ( 0.788 -0.996 -0.000) 1.270 2.240 ( 0.549 2.112 0.000) 2.182 2.249 ( 3.580 -0.568 -0.000) 3.624 2.567 ( 7.838 -0.800 -0.000) 7.879 2.774 ( -1.435 -11.084 -0.000) 11.176 3.001 ( 0.981 5.083 0.000) 5.177 3.188 ( -6.101 -3.905 0.000) 7.244 3.855 ( 0.848 1.247 0.000) 1.508 3.913 ( -3.956 2.124 0.000) 4.490 4.160 ( 0.198 6.342 0.000) 6.346 4.310 ( -5.749 -3.664 0.000) 6.817 4.701 ( 15.069 -10.800 -0.000) 18.539 4.859 ( 4.891 -14.732 -0.000) 15.523 5.012 ( 8.653 -1.273 -0.000) 8.746 5.228 ( 0.915 -14.301 -0.000) 14.330 5.963 ( 2.448 8.441 0.000) 8.789 6.209 ( -7.500 -3.580 0.000) 8.311 7.435 ( 9.405 13.894 0.000) 16.778 7.902 ( -7.201 -13.784 -0.000) 15.552 15.314 ( 6.478 -0.545 -0.000) 6.501 15.497 ( -0.376 -10.631 -0.000) 10.637 16.327 ( 3.536 0.651 -0.000) 3.595 16.444 ( -0.276 -7.084 -0.000) 7.089 17.736 ( 0.479 1.550 0.000) 1.622 17.775 ( -0.948 -0.399 0.000) 1.028 18.644 ( -1.846 13.095 0.000) 13.224 18.796 ( -7.301 4.342 0.000) 8.495 ======================= Grid point 292 (85/90) ======================= q-point: (-0.46 -0.34 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.10e-05 6.10e-05 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.283 ( 0.000 -1.396 -3.194) 3.486 1.431 ( -0.000 -14.759 -2.838) 15.029 1.848 ( 0.000 0.378 -10.916) 10.923 1.857 ( 0.000 -1.330 -12.651) 12.721 1.974 ( 0.000 -2.900 -9.727) 10.150 2.534 ( -0.000 0.030 11.703) 11.703 2.655 ( -0.000 0.709 13.142) 13.161 2.715 ( -0.000 -5.054 11.543) 12.601 3.145 ( 0.000 6.070 2.651) 6.624 3.244 ( -0.000 -2.346 3.750) 4.423 3.866 ( 0.000 3.729 -0.074) 3.730 4.053 ( 0.000 3.575 -0.110) 3.577 4.113 ( -0.000 -12.600 1.155) 12.653 4.281 ( 0.000 2.790 -0.068) 2.790 4.332 ( -0.000 -10.428 -0.980) 10.474 4.398 ( -0.000 -11.191 2.226) 11.410 4.711 ( 0.000 0.583 -13.091) 13.103 5.003 ( 0.000 -8.007 -17.366) 19.123 6.197 ( -0.000 9.798 15.500) 18.338 6.459 ( -0.000 -0.166 11.414) 11.415 7.535 ( 0.000 7.437 -2.232) 7.764 7.721 ( -0.000 -9.861 -1.104) 9.922 15.234 ( -0.000 -0.576 0.749) 0.945 15.310 ( -0.000 -7.498 0.862) 7.548 16.143 ( 0.000 -3.328 -5.274) 6.236 16.515 ( -0.000 -0.495 9.015) 9.029 17.768 ( 0.000 0.747 0.314) 0.810 17.778 ( 0.000 -0.148 -0.313) 0.346 18.609 ( 0.000 4.192 -14.196) 14.802 19.225 ( -0.000 8.176 12.087) 14.592 ======================= Grid point 328 (86/90) ======================= q-point: (-0.61 -0.39 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.10e-05 6.10e-05 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.333 ( -0.000 -0.974 -0.000) 0.974 1.801 ( -0.000 -16.416 -0.000) 16.416 1.988 ( 0.000 0.183 0.000) 0.183 2.040 ( 0.000 0.386 0.000) 0.386 2.204 ( 0.000 0.351 0.000) 0.351 2.238 ( 0.000 1.649 0.000) 1.649 2.481 ( -0.000 -0.756 -0.000) 0.756 2.798 ( -0.000 -13.226 -0.000) 13.226 2.988 ( 0.000 5.810 0.000) 5.810 3.255 ( -0.000 -3.469 -0.000) 3.469 3.838 ( 0.000 0.230 0.000) 0.230 3.970 ( 0.000 4.211 0.000) 4.211 4.162 ( 0.000 6.656 0.000) 6.656 4.438 ( -0.000 -2.731 -0.000) 2.731 4.451 ( -0.000 -17.028 -0.000) 17.028 4.780 ( -0.000 -23.848 -0.000) 23.848 4.950 ( 0.000 7.181 0.000) 7.181 5.221 ( -0.000 -13.292 -0.000) 13.292 5.937 ( 0.000 8.509 0.000) 8.509 6.293 ( -0.000 -3.222 -0.000) 3.222 7.333 ( 0.000 14.155 0.000) 14.155 7.977 ( -0.000 -13.665 -0.000) 13.665 15.244 ( -0.000 -1.054 -0.000) 1.054 15.501 ( -0.000 -11.058 -0.000) 11.058 16.290 ( 0.000 0.444 0.000) 0.444 16.447 ( -0.000 -7.414 -0.000) 7.414 17.731 ( 0.000 1.660 0.000) 1.660 17.785 ( -0.000 -0.156 -0.000) 0.156 18.664 ( 0.000 13.621 0.000) 13.621 18.874 ( 0.000 4.917 0.000) 4.917 ======================= Grid point 330 (87/90) ======================= q-point: ( 0.39 0.61 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.10e-05 6.10e-05 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.465 ( 0.848 -13.799 -0.000) 13.825 1.465 ( 13.799 -0.848 -0.000) 13.825 2.029 ( -0.035 -0.461 0.000) 0.462 2.029 ( 0.461 0.035 0.000) 0.462 2.246 ( 0.563 -0.665 0.000) 0.872 2.246 ( 0.665 -0.563 0.000) 0.872 2.562 ( -0.133 -7.948 -0.000) 7.950 2.562 ( 7.948 0.133 -0.000) 7.950 3.134 ( -5.558 -1.181 0.000) 5.682 3.134 ( 1.181 5.558 0.000) 5.682 3.912 ( -4.771 -2.546 0.000) 5.408 3.912 ( 2.546 4.771 0.000) 5.408 4.253 ( -0.142 -0.063 0.000) 0.156 4.253 ( 0.063 0.142 0.000) 0.156 4.468 ( 10.278 -14.507 0.000) 17.779 4.468 ( 14.507 -10.278 0.000) 17.779 5.044 ( 1.930 -2.619 0.000) 3.253 5.044 ( 2.619 -1.930 0.000) 3.253 6.150 ( -4.841 1.194 0.000) 4.986 6.150 ( -1.194 4.841 0.000) 4.986 7.657 ( -7.341 -8.993 0.000) 11.609 7.657 ( 8.993 7.341 0.000) 11.609 15.305 ( 0.400 -7.185 -0.000) 7.196 15.305 ( 7.185 -0.400 -0.000) 7.196 16.328 ( 1.718 -2.446 0.000) 2.989 16.328 ( 2.446 -1.718 0.000) 2.989 17.768 ( -1.222 -0.197 0.000) 1.238 17.768 ( 0.197 1.222 0.000) 1.238 18.872 ( -5.982 4.983 0.000) 7.785 18.872 ( -4.983 5.982 0.000) 7.785 ======================= Grid point 342 (88/90) ======================= q-point: (-0.40 -0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.10e-05 6.10e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.267 ( 0.000 0.000 -3.766) 3.766 1.267 ( 0.000 0.000 -3.766) 3.766 1.842 ( 0.000 0.000 -12.989) 12.989 1.842 ( 0.000 0.000 -12.989) 12.989 1.942 ( 0.000 0.000 -9.741) 9.741 2.535 ( -0.000 -0.000 11.406) 11.406 2.662 ( -0.000 -0.000 13.483) 13.483 2.662 ( -0.000 -0.000 13.483) 13.483 3.216 ( -0.000 -0.000 3.056) 3.056 3.216 ( -0.000 -0.000 3.056) 3.056 3.964 ( -0.000 -0.000 2.041) 2.041 3.964 ( -0.000 -0.000 2.041) 2.041 4.069 ( 0.000 0.000 -1.377) 1.377 4.131 ( -0.000 -0.000 1.573) 1.573 4.329 ( 0.000 0.000 -1.030) 1.030 4.329 ( 0.000 0.000 -1.030) 1.030 4.718 ( 0.000 0.000 -11.549) 11.549 4.913 ( 0.000 0.000 -19.643) 19.643 6.298 ( -0.000 -0.000 17.893) 17.893 6.465 ( -0.000 -0.000 11.040) 11.040 7.613 ( 0.000 0.000 -2.331) 2.331 7.613 ( 0.000 0.000 -2.331) 2.331 15.228 ( -0.000 -0.000 0.796) 0.796 15.228 ( -0.000 -0.000 0.796) 0.796 16.109 ( 0.000 0.000 -5.544) 5.544 16.509 ( -0.000 -0.000 10.078) 10.078 17.777 ( 0.000 0.000 -0.332) 0.332 17.777 ( 0.000 0.000 -0.332) 0.332 18.653 ( 0.000 0.000 -15.149) 15.149 19.315 ( -0.000 -0.000 13.906) 13.906 ======================= Grid point 380 (89/90) ======================= q-point: (-0.56 -0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.10e-05 6.10e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.312 ( -0.000 -0.936 -0.000) 0.936 1.455 ( -0.000 -13.901 -0.000) 13.901 2.016 ( 0.000 1.156 0.000) 1.156 2.034 ( -0.000 -0.596 -0.000) 0.596 2.221 ( 0.000 1.002 0.000) 1.002 2.250 ( -0.000 -0.794 -0.000) 0.794 2.475 ( -0.000 -0.007 -0.000) 0.007 2.567 ( -0.000 -8.461 -0.000) 8.461 3.115 ( 0.000 5.647 0.000) 5.647 3.204 ( -0.000 -1.849 -0.000) 1.849 3.868 ( 0.000 3.007 0.000) 3.007 4.054 ( 0.000 3.681 0.000) 3.681 4.097 ( -0.000 -14.243 -0.000) 14.243 4.284 ( 0.000 4.851 0.000) 4.851 4.341 ( -0.000 -18.107 -0.000) 18.107 4.376 ( -0.000 -2.957 -0.000) 2.957 5.001 ( -0.000 -0.535 -0.000) 0.535 5.037 ( -0.000 -5.156 -0.000) 5.156 6.129 ( 0.000 8.334 0.000) 8.334 6.241 ( -0.000 -1.779 -0.000) 1.779 7.559 ( 0.000 7.533 0.000) 7.533 7.734 ( -0.000 -8.996 -0.000) 8.996 15.226 ( -0.000 -0.625 -0.000) 0.625 15.301 ( -0.000 -7.527 -0.000) 7.527 16.287 ( -0.000 -0.400 -0.000) 0.400 16.325 ( -0.000 -4.140 -0.000) 4.140 17.765 ( 0.000 1.374 0.000) 1.374 17.782 ( -0.000 -0.129 -0.000) 0.129 18.901 ( 0.000 8.588 0.000) 8.588 18.960 ( 0.000 3.105 0.000) 3.105 ======================= Grid point 431 (90/90) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.10e-05 6.10e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.301 ( 0.000 0.000 -0.000) 0.000 1.301 ( 0.000 0.000 -0.000) 0.000 2.027 ( 0.000 0.000 -0.000) 0.000 2.027 ( 0.000 0.000 -0.000) 0.000 2.233 ( 0.000 0.000 -16.474) 16.474 2.233 ( -0.000 -0.000 16.474) 16.474 2.476 ( 0.000 0.000 -0.000) 0.000 2.476 ( 0.000 0.000 -0.000) 0.000 3.181 ( 0.000 0.000 -0.000) 0.000 3.181 ( 0.000 0.000 -0.000) 0.000 3.945 ( 0.000 0.000 -0.000) 0.000 3.945 ( 0.000 0.000 -0.000) 0.000 4.099 ( 0.000 0.000 -1.552) 1.552 4.099 ( -0.000 -0.000 1.552) 1.552 4.339 ( 0.000 0.000 -0.000) 0.000 4.339 ( 0.000 0.000 -0.000) 0.000 4.987 ( 0.000 0.000 -10.562) 10.562 4.987 ( -0.000 -0.000 10.562) 10.562 6.222 ( 0.000 0.000 -9.164) 9.164 6.222 ( -0.000 -0.000 9.164) 9.164 7.637 ( 0.000 0.000 -0.000) 0.000 7.637 ( 0.000 0.000 -0.000) 0.000 15.219 ( 0.000 0.000 -0.000) 0.000 15.219 ( 0.000 0.000 -0.000) 0.000 16.282 ( 0.000 0.000 -10.762) 10.762 16.282 ( -0.000 -0.000 10.762) 10.762 17.780 ( 0.000 0.000 -0.000) 0.000 17.780 ( 0.000 0.000 -0.000) 0.000 18.993 ( 0.000 0.000 -17.001) 17.001 18.993 ( -0.000 -0.000 17.001) 17.001 =================== 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 3/24300 10.0 781.989 781.989 510.170 -0.000 -0.000 0.000 3/24300 20.0 119.991 119.991 93.800 -0.000 -0.000 0.000 3/24300 30.0 48.603 48.603 40.355 -0.000 -0.000 0.000 3/24300 40.0 28.606 28.606 24.507 -0.000 -0.000 0.000 3/24300 50.0 19.777 19.777 17.383 -0.000 -0.000 0.000 3/24300 60.0 14.985 14.985 13.460 -0.000 -0.000 0.000 3/24300 70.0 12.046 12.046 11.015 -0.000 -0.000 0.000 3/24300 80.0 10.084 10.084 9.353 -0.000 -0.000 0.000 3/24300 90.0 8.687 8.687 8.148 -0.000 -0.000 0.000 3/24300 100.0 7.643 7.643 7.232 -0.000 -0.000 0.000 3/24300 110.0 6.833 6.833 6.510 -0.000 -0.000 0.000 3/24300 120.0 6.185 6.185 5.924 -0.000 -0.000 0.000 3/24300 130.0 5.654 5.654 5.438 -0.000 -0.000 0.000 3/24300 140.0 5.211 5.211 5.027 -0.000 -0.000 0.000 3/24300 150.0 4.834 4.834 4.676 -0.000 -0.000 0.000 3/24300 160.0 4.511 4.511 4.372 -0.000 -0.000 0.000 3/24300 170.0 4.229 4.229 4.105 -0.000 -0.000 0.000 3/24300 180.0 3.982 3.982 3.870 -0.000 -0.000 0.000 3/24300 190.0 3.762 3.762 3.660 -0.000 -0.000 0.000 3/24300 200.0 3.567 3.567 3.473 -0.000 -0.000 0.000 3/24300 210.0 3.391 3.391 3.304 -0.000 -0.000 0.000 3/24300 220.0 3.232 3.232 3.150 -0.000 -0.000 0.000 3/24300 230.0 3.088 3.088 3.011 -0.000 -0.000 0.000 3/24300 240.0 2.956 2.956 2.883 -0.000 -0.000 0.000 3/24300 250.0 2.836 2.836 2.766 -0.000 -0.000 0.000 3/24300 260.0 2.725 2.725 2.659 -0.000 -0.000 0.000 3/24300 270.0 2.622 2.622 2.559 -0.000 -0.000 0.000 3/24300 280.0 2.527 2.527 2.467 -0.000 -0.000 0.000 3/24300 290.0 2.439 2.439 2.381 -0.000 -0.000 0.000 3/24300 300.0 2.357 2.357 2.301 -0.000 -0.000 0.000 3/24300 310.0 2.280 2.280 2.226 -0.000 -0.000 0.000 3/24300 320.0 2.208 2.208 2.156 -0.000 -0.000 0.000 3/24300 330.0 2.141 2.141 2.091 -0.000 -0.000 0.000 3/24300 340.0 2.078 2.078 2.029 -0.000 -0.000 0.000 3/24300 350.0 2.018 2.018 1.971 -0.000 -0.000 0.000 3/24300 360.0 1.962 1.962 1.916 -0.000 -0.000 0.000 3/24300 370.0 1.908 1.908 1.864 -0.000 -0.000 0.000 3/24300 380.0 1.858 1.858 1.814 -0.000 -0.000 0.000 3/24300 390.0 1.810 1.810 1.768 -0.000 -0.000 0.000 3/24300 400.0 1.765 1.765 1.724 -0.000 -0.000 0.000 3/24300 410.0 1.722 1.722 1.681 -0.000 -0.000 0.000 3/24300 420.0 1.681 1.681 1.641 -0.000 -0.000 0.000 3/24300 430.0 1.642 1.642 1.603 -0.000 -0.000 0.000 3/24300 440.0 1.604 1.604 1.567 -0.000 -0.000 0.000 3/24300 450.0 1.569 1.569 1.532 -0.000 -0.000 0.000 3/24300 460.0 1.534 1.534 1.498 -0.000 -0.000 0.000 3/24300 470.0 1.502 1.502 1.467 -0.000 -0.000 0.000 3/24300 480.0 1.471 1.471 1.436 -0.000 -0.000 0.000 3/24300 490.0 1.441 1.441 1.407 -0.000 -0.000 0.000 3/24300 500.0 1.412 1.412 1.379 -0.000 -0.000 0.000 3/24300 510.0 1.384 1.384 1.352 -0.000 -0.000 0.000 3/24300 520.0 1.357 1.357 1.326 -0.000 -0.000 0.000 3/24300 530.0 1.332 1.332 1.301 -0.000 -0.000 0.000 3/24300 540.0 1.307 1.307 1.276 -0.000 -0.000 0.000 3/24300 550.0 1.283 1.283 1.253 -0.000 -0.000 0.000 3/24300 560.0 1.261 1.261 1.231 -0.000 -0.000 0.000 3/24300 570.0 1.239 1.239 1.209 -0.000 -0.000 0.000 3/24300 580.0 1.217 1.217 1.188 -0.000 -0.000 0.000 3/24300 590.0 1.197 1.197 1.168 -0.000 -0.000 0.000 3/24300 600.0 1.177 1.177 1.149 -0.000 -0.000 0.000 3/24300 610.0 1.157 1.157 1.130 -0.000 -0.000 0.000 3/24300 620.0 1.139 1.139 1.112 -0.000 -0.000 0.000 3/24300 630.0 1.121 1.121 1.094 -0.000 -0.000 0.000 3/24300 640.0 1.103 1.103 1.077 -0.000 -0.000 0.000 3/24300 650.0 1.086 1.086 1.061 -0.000 -0.000 0.000 3/24300 660.0 1.070 1.070 1.045 -0.000 -0.000 0.000 3/24300 670.0 1.054 1.054 1.029 -0.000 -0.000 0.000 3/24300 680.0 1.038 1.038 1.014 -0.000 -0.000 0.000 3/24300 690.0 1.023 1.023 0.999 -0.000 -0.000 0.000 3/24300 700.0 1.009 1.009 0.985 -0.000 -0.000 0.000 3/24300 710.0 0.995 0.995 0.971 -0.000 -0.000 0.000 3/24300 720.0 0.981 0.981 0.958 -0.000 -0.000 0.000 3/24300 730.0 0.967 0.967 0.945 -0.000 -0.000 0.000 3/24300 740.0 0.954 0.954 0.932 -0.000 -0.000 0.000 3/24300 750.0 0.942 0.942 0.919 -0.000 -0.000 0.000 3/24300 760.0 0.929 0.929 0.907 -0.000 -0.000 0.000 3/24300 770.0 0.917 0.917 0.896 -0.000 -0.000 0.000 3/24300 780.0 0.906 0.906 0.884 -0.000 -0.000 0.000 3/24300 790.0 0.894 0.894 0.873 -0.000 -0.000 0.000 3/24300 800.0 0.883 0.883 0.862 -0.000 -0.000 0.000 3/24300 810.0 0.872 0.872 0.851 -0.000 -0.000 0.000 3/24300 820.0 0.861 0.861 0.841 -0.000 -0.000 0.000 3/24300 830.0 0.851 0.851 0.831 -0.000 -0.000 0.000 3/24300 840.0 0.841 0.841 0.821 -0.000 -0.000 0.000 3/24300 850.0 0.831 0.831 0.811 -0.000 -0.000 0.000 3/24300 860.0 0.821 0.821 0.802 -0.000 -0.000 0.000 3/24300 870.0 0.812 0.812 0.793 -0.000 -0.000 0.000 3/24300 880.0 0.803 0.803 0.784 -0.000 -0.000 0.000 3/24300 890.0 0.794 0.794 0.775 -0.000 -0.000 0.000 3/24300 900.0 0.785 0.785 0.766 -0.000 -0.000 0.000 3/24300 910.0 0.776 0.776 0.758 -0.000 -0.000 0.000 3/24300 920.0 0.768 0.768 0.750 -0.000 -0.000 0.000 3/24300 930.0 0.760 0.760 0.742 -0.000 -0.000 0.000 3/24300 940.0 0.752 0.752 0.734 -0.000 -0.000 0.000 3/24300 950.0 0.744 0.744 0.726 -0.000 -0.000 0.000 3/24300 960.0 0.736 0.736 0.719 -0.000 -0.000 0.000 3/24300 970.0 0.728 0.728 0.711 -0.000 -0.000 0.000 3/24300 980.0 0.721 0.721 0.704 -0.000 -0.000 0.000 3/24300 990.0 0.714 0.714 0.697 -0.000 -0.000 0.000 3/24300 1000.0 0.707 0.707 0.690 -0.000 -0.000 0.000 3/24300 Thermal conductivity related properties were written into "kappa-m1990.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:21:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|