----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:00:33]------------------------- 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: [1 2 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmcm (63) Number of symmetry operations in supercell: 64 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.612987415000000 -3.815382365000000 0.000000000000000 b 5.612987415000000 3.815382365000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.914002379999999 Atomic positions (fractional): *1 O 0.66424951420375 0.33575048579625 0.75000000000000 15.999 2 O 0.33575048579625 0.66424951420375 0.25000000000000 15.999 *3 O 0.11882121649616 0.11882121649616 0.00000000000000 15.999 4 O 0.11882121649616 0.11882121649616 0.50000000000000 15.999 5 O 0.88117878350384 0.88117878350384 0.00000000000000 15.999 6 O 0.88117878350384 0.88117878350384 0.50000000000000 15.999 *7 Zr 0.08437477366982 0.91562522633018 0.25000000000000 91.224 8 Zr 0.91562522633018 0.08437477366982 0.75000000000000 91.224 *9 Cs 0.80838432768081 0.51736101558112 0.25000000000000 132.905 10 Cs 0.19161567231918 0.48263898441888 0.75000000000000 132.905 11 Cs 0.51736101558112 0.80838432768081 0.75000000000000 132.905 12 Cs 0.48263898441888 0.19161567231919 0.25000000000000 132.905 -------------------------------- unit cell --------------------------------- Lattice vectors: a 11.225974830000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.630764730000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.914002379999999 Atomic positions (fractional): *1 O 0.50000000000000 0.83575048579625 0.75000000000000 15.999 > 1 2 O 0.50000000000000 0.16424951420375 0.25000000000000 15.999 > 2 *3 O 0.11882121649616 0.00000000000000 0.00000000000000 15.999 > 3 4 O 0.11882121649616 0.00000000000000 0.50000000000000 15.999 > 4 5 O 0.88117878350384 0.00000000000000 0.00000000000000 15.999 > 5 6 O 0.88117878350384 0.00000000000000 0.50000000000000 15.999 > 6 7 O 0.00000000000000 0.33575048579625 0.75000000000000 15.999 > 1 8 O 0.00000000000000 0.66424951420375 0.25000000000000 15.999 > 2 9 O 0.61882121649616 0.50000000000000 0.00000000000000 15.999 > 3 10 O 0.61882121649616 0.50000000000000 0.50000000000000 15.999 > 4 11 O 0.38117878350384 0.50000000000000 0.00000000000000 15.999 > 5 12 O 0.38117878350384 0.50000000000000 0.50000000000000 15.999 > 6 *13 Zr 0.50000000000000 0.41562522633018 0.25000000000000 91.224 > 7 14 Zr 0.50000000000000 0.58437477366982 0.75000000000000 91.224 > 8 15 Zr 0.00000000000000 0.91562522633018 0.25000000000000 91.224 > 7 16 Zr 0.00000000000000 0.08437477366982 0.75000000000000 91.224 > 8 *17 Cs 0.66287267163097 0.85448834395015 0.25000000000000 132.905 > 9 18 Cs 0.33712732836903 0.14551165604985 0.75000000000000 132.905 > 10 19 Cs 0.66287267163097 0.14551165604985 0.75000000000000 132.905 > 11 20 Cs 0.33712732836903 0.85448834395015 0.25000000000000 132.905 > 12 21 Cs 0.16287267163097 0.35448834395015 0.25000000000000 132.905 > 9 22 Cs 0.83712732836903 0.64551165604985 0.75000000000000 132.905 > 10 23 Cs 0.16287267163097 0.64551165604985 0.75000000000000 132.905 > 11 24 Cs 0.83712732836903 0.35448834395015 0.25000000000000 132.905 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.225974830000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.261529460000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.828004759999997 Atomic positions (fractional): *1 O 0.50000000000000 0.41787524289813 0.37500000000000 15.999 > 1 2 O 0.50000000000000 0.91787524289813 0.37500000000000 15.999 > 1 3 O 0.50000000000000 0.41787524289813 0.87500000000000 15.999 > 1 4 O 0.50000000000000 0.91787524289813 0.87500000000000 15.999 > 1 5 O 0.50000000000000 0.08212475710187 0.12500000000000 15.999 > 2 6 O 0.50000000000000 0.58212475710187 0.12500000000000 15.999 > 2 7 O 0.50000000000000 0.08212475710187 0.62500000000000 15.999 > 2 8 O 0.50000000000000 0.58212475710187 0.62500000000000 15.999 > 2 *9 O 0.11882121649616 0.00000000000000 0.00000000000000 15.999 > 3 10 O 0.11882121649616 0.50000000000000 0.00000000000000 15.999 > 3 11 O 0.11882121649616 0.00000000000000 0.50000000000000 15.999 > 3 12 O 0.11882121649616 0.50000000000000 0.50000000000000 15.999 > 3 13 O 0.11882121649616 0.00000000000000 0.25000000000000 15.999 > 4 14 O 0.11882121649616 0.50000000000000 0.25000000000000 15.999 > 4 15 O 0.11882121649616 0.00000000000000 0.75000000000000 15.999 > 4 16 O 0.11882121649616 0.50000000000000 0.75000000000000 15.999 > 4 17 O 0.88117878350384 0.00000000000000 0.00000000000000 15.999 > 5 18 O 0.88117878350384 0.50000000000000 0.00000000000000 15.999 > 5 19 O 0.88117878350384 0.00000000000000 0.50000000000000 15.999 > 5 20 O 0.88117878350384 0.50000000000000 0.50000000000000 15.999 > 5 21 O 0.88117878350384 0.00000000000000 0.25000000000000 15.999 > 6 22 O 0.88117878350384 0.50000000000000 0.25000000000000 15.999 > 6 23 O 0.88117878350384 0.00000000000000 0.75000000000000 15.999 > 6 24 O 0.88117878350384 0.50000000000000 0.75000000000000 15.999 > 6 25 O 0.00000000000000 0.16787524289813 0.37500000000000 15.999 > 1 26 O 0.00000000000000 0.66787524289813 0.37500000000000 15.999 > 1 27 O 0.00000000000000 0.16787524289813 0.87500000000000 15.999 > 1 28 O 0.00000000000000 0.66787524289813 0.87500000000000 15.999 > 1 29 O 0.00000000000000 0.33212475710187 0.12500000000000 15.999 > 2 30 O 0.00000000000000 0.83212475710187 0.12500000000000 15.999 > 2 31 O 0.00000000000000 0.33212475710187 0.62500000000000 15.999 > 2 32 O 0.00000000000000 0.83212475710187 0.62500000000000 15.999 > 2 33 O 0.61882121649616 0.25000000000000 0.00000000000000 15.999 > 3 34 O 0.61882121649616 0.75000000000000 0.00000000000000 15.999 > 3 35 O 0.61882121649616 0.25000000000000 0.50000000000000 15.999 > 3 36 O 0.61882121649616 0.75000000000000 0.50000000000000 15.999 > 3 37 O 0.61882121649616 0.25000000000000 0.25000000000000 15.999 > 4 38 O 0.61882121649616 0.75000000000000 0.25000000000000 15.999 > 4 39 O 0.61882121649616 0.25000000000000 0.75000000000000 15.999 > 4 40 O 0.61882121649616 0.75000000000000 0.75000000000000 15.999 > 4 41 O 0.38117878350384 0.25000000000000 0.00000000000000 15.999 > 5 42 O 0.38117878350384 0.75000000000000 0.00000000000000 15.999 > 5 43 O 0.38117878350384 0.25000000000000 0.50000000000000 15.999 > 5 44 O 0.38117878350384 0.75000000000000 0.50000000000000 15.999 > 5 45 O 0.38117878350384 0.25000000000000 0.25000000000000 15.999 > 6 46 O 0.38117878350384 0.75000000000000 0.25000000000000 15.999 > 6 47 O 0.38117878350384 0.25000000000000 0.75000000000000 15.999 > 6 48 O 0.38117878350384 0.75000000000000 0.75000000000000 15.999 > 6 *49 Zr 0.50000000000000 0.20781261316509 0.12500000000000 91.224 > 7 50 Zr 0.50000000000000 0.70781261316509 0.12500000000000 91.224 > 7 51 Zr 0.50000000000000 0.20781261316509 0.62500000000000 91.224 > 7 52 Zr 0.50000000000000 0.70781261316509 0.62500000000000 91.224 > 7 53 Zr 0.50000000000000 0.29218738683491 0.37500000000000 91.224 > 8 54 Zr 0.50000000000000 0.79218738683491 0.37500000000000 91.224 > 8 55 Zr 0.50000000000000 0.29218738683491 0.87500000000000 91.224 > 8 56 Zr 0.50000000000000 0.79218738683491 0.87500000000000 91.224 > 8 57 Zr 0.00000000000000 0.45781261316509 0.12500000000000 91.224 > 7 58 Zr 0.00000000000000 0.95781261316509 0.12500000000000 91.224 > 7 59 Zr 0.00000000000000 0.45781261316509 0.62500000000000 91.224 > 7 60 Zr 0.00000000000000 0.95781261316509 0.62500000000000 91.224 > 7 61 Zr 0.00000000000000 0.04218738683491 0.37500000000000 91.224 > 8 62 Zr 0.00000000000000 0.54218738683491 0.37500000000000 91.224 > 8 63 Zr 0.00000000000000 0.04218738683491 0.87500000000000 91.224 > 8 64 Zr 0.00000000000000 0.54218738683491 0.87500000000000 91.224 > 8 *65 Cs 0.66287267163097 0.42724417197508 0.12500000000000 132.905 > 9 66 Cs 0.66287267163097 0.92724417197508 0.12500000000000 132.905 > 9 67 Cs 0.66287267163097 0.42724417197508 0.62500000000000 132.905 > 9 68 Cs 0.66287267163097 0.92724417197508 0.62500000000000 132.905 > 9 69 Cs 0.33712732836903 0.07275582802492 0.37500000000000 132.905 > 10 70 Cs 0.33712732836903 0.57275582802492 0.37500000000000 132.905 > 10 71 Cs 0.33712732836903 0.07275582802492 0.87500000000000 132.905 > 10 72 Cs 0.33712732836903 0.57275582802492 0.87500000000000 132.905 > 10 73 Cs 0.66287267163097 0.07275582802492 0.37500000000000 132.905 > 11 74 Cs 0.66287267163097 0.57275582802492 0.37500000000000 132.905 > 11 75 Cs 0.66287267163097 0.07275582802492 0.87500000000000 132.905 > 11 76 Cs 0.66287267163097 0.57275582802492 0.87500000000000 132.905 > 11 77 Cs 0.33712732836903 0.42724417197508 0.12500000000000 132.905 > 12 78 Cs 0.33712732836903 0.92724417197508 0.12500000000000 132.905 > 12 79 Cs 0.33712732836903 0.42724417197508 0.62500000000000 132.905 > 12 80 Cs 0.33712732836903 0.92724417197508 0.62500000000000 132.905 > 12 81 Cs 0.16287267163097 0.17724417197508 0.12500000000000 132.905 > 9 82 Cs 0.16287267163097 0.67724417197508 0.12500000000000 132.905 > 9 83 Cs 0.16287267163097 0.17724417197508 0.62500000000000 132.905 > 9 84 Cs 0.16287267163097 0.67724417197508 0.62500000000000 132.905 > 9 85 Cs 0.83712732836903 0.32275582802492 0.37500000000000 132.905 > 10 86 Cs 0.83712732836903 0.82275582802492 0.37500000000000 132.905 > 10 87 Cs 0.83712732836903 0.32275582802492 0.87500000000000 132.905 > 10 88 Cs 0.83712732836903 0.82275582802492 0.87500000000000 132.905 > 10 89 Cs 0.16287267163097 0.32275582802492 0.37500000000000 132.905 > 11 90 Cs 0.16287267163097 0.82275582802492 0.37500000000000 132.905 > 11 91 Cs 0.16287267163097 0.32275582802492 0.87500000000000 132.905 > 11 92 Cs 0.16287267163097 0.82275582802492 0.87500000000000 132.905 > 11 93 Cs 0.83712732836903 0.17724417197508 0.12500000000000 132.905 > 12 94 Cs 0.83712732836903 0.67724417197508 0.12500000000000 132.905 > 12 95 Cs 0.83712732836903 0.17724417197508 0.62500000000000 132.905 > 12 96 Cs 0.83712732836903 0.67724417197508 0.62500000000000 132.905 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.4954147 0.0000000 0.0000000 0.0000000 3.6981867 0.0000000 0.0000000 0.0000000 3.7598234 -------------------------- Born effective charges -------------------------- 1 O -1.4480051 0.0000000 0.0000000 0.0000000 -3.3931611 0.0000000 0.0000000 0.0000000 -1.3980660 2 O -1.4480051 0.0000000 0.0000000 0.0000000 -3.3931611 0.0000000 0.0000000 0.0000000 -1.3980660 3 O -2.2799595 0.0000000 0.0000000 0.0000000 -1.4752014 0.5162923 0.0000000 0.7519189 -3.0580404 4 O -2.2799595 0.0000000 0.0000000 0.0000000 -1.4752014 -0.5162923 0.0000000 -0.7519189 -3.0580404 5 O -2.2799595 0.0000000 0.0000000 0.0000000 -1.4752014 0.5162923 0.0000000 0.7519189 -3.0580404 6 O -2.2799595 0.0000000 0.0000000 0.0000000 -1.4752014 -0.5162923 0.0000000 -0.7519189 -3.0580404 7 Zr 3.0863174 0.0000000 0.0000000 0.0000000 3.2796653 0.0000000 0.0000000 0.0000000 5.0675665 8 Zr 3.0863174 0.0000000 0.0000000 0.0000000 3.2796653 0.0000000 0.0000000 0.0000000 5.0675665 9 Cs 1.4608033 0.1711575 0.0000000 0.1033282 1.5319493 0.0000000 0.0000000 0.0000000 1.2232901 10 Cs 1.4608033 0.1711575 0.0000000 0.1033282 1.5319493 0.0000000 0.0000000 0.0000000 1.2232901 11 Cs 1.4608033 -0.1711575 0.0000000 -0.1033282 1.5319493 0.0000000 0.0000000 0.0000000 1.2232901 12 Cs 1.4608033 -0.1711575 0.0000000 -0.1033282 1.5319493 0.0000000 0.0000000 0.0000000 1.2232901 ---------------------------------------------------------------------------- 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: 288/288 Permutation basis: 6336/6336 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 750 Number of blocks in projector: 750 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 148 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 126 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 126 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 126 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 124 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 100 Use standard eigh solver. Tree of FC basis block matrices: - (750, 734), data: False |-- (100, 100), data: True |-- (124, 122), data: True |-- (126, 122), data: True |-- (126, 122), data: True |-- (126, 122), data: True |-- (148, 146), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 240 - Time: 0.581 Solver_block: 200 / 240 - Time: 0.570 Solver_block: 240 / 240 - Time: 0.301 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.510 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 288/288 Permutation basis: 6336/6336 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 750 Number of blocks in projector: 750 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 148 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 126 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 126 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 126 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 124 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 100 Use standard eigh solver. Tree of FC basis block matrices: - (750, 734), data: False |-- (100, 100), data: True |-- (124, 122), data: True |-- (126, 122), data: True |-- (126, 122), data: True |-- (126, 122), data: True |-- (148, 146), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 23:00:45]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:00:45]------------------------- 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): [1 2 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmcm (63) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.612987415000000 -3.815382365000000 0.000000000000000 b 5.612987415000000 3.815382365000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.914002379999999 Atomic positions (fractional): 1 O 0.66424951420375 0.33575048579625 0.75000000000000 15.999 2 O 0.33575048579625 0.66424951420375 0.25000000000000 15.999 3 O 0.11882121649616 0.11882121649616 0.00000000000000 15.999 4 O 0.11882121649616 0.11882121649616 0.50000000000000 15.999 5 O 0.88117878350384 0.88117878350384 0.00000000000000 15.999 6 O 0.88117878350384 0.88117878350384 0.50000000000000 15.999 7 Zr 0.08437477366982 0.91562522633018 0.25000000000000 91.224 8 Zr 0.91562522633018 0.08437477366982 0.75000000000000 91.224 9 Cs 0.80838432768081 0.51736101558112 0.25000000000000 132.905 10 Cs 0.19161567231918 0.48263898441888 0.75000000000000 132.905 11 Cs 0.51736101558112 0.80838432768081 0.75000000000000 132.905 12 Cs 0.48263898441888 0.19161567231919 0.25000000000000 132.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.225974830000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.261529460000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.828004759999997 Atomic positions (fractional): 1 O 0.50000000000000 0.41787524289813 0.37500000000000 15.999 > 1 2 O 0.50000000000000 0.91787524289813 0.37500000000000 15.999 > 1 3 O 0.50000000000000 0.41787524289813 0.87500000000000 15.999 > 1 4 O 0.50000000000000 0.91787524289813 0.87500000000000 15.999 > 1 5 O 0.50000000000000 0.08212475710187 0.12500000000000 15.999 > 5 6 O 0.50000000000000 0.58212475710187 0.12500000000000 15.999 > 5 7 O 0.50000000000000 0.08212475710187 0.62500000000000 15.999 > 5 8 O 0.50000000000000 0.58212475710187 0.62500000000000 15.999 > 5 9 O 0.11882121649616 0.00000000000000 0.00000000000000 15.999 > 9 10 O 0.11882121649616 0.50000000000000 0.00000000000000 15.999 > 9 11 O 0.11882121649616 0.00000000000000 0.50000000000000 15.999 > 9 12 O 0.11882121649616 0.50000000000000 0.50000000000000 15.999 > 9 13 O 0.11882121649616 0.00000000000000 0.25000000000000 15.999 > 13 14 O 0.11882121649616 0.50000000000000 0.25000000000000 15.999 > 13 15 O 0.11882121649616 0.00000000000000 0.75000000000000 15.999 > 13 16 O 0.11882121649616 0.50000000000000 0.75000000000000 15.999 > 13 17 O 0.88117878350384 0.00000000000000 0.00000000000000 15.999 > 17 18 O 0.88117878350384 0.50000000000000 0.00000000000000 15.999 > 17 19 O 0.88117878350384 0.00000000000000 0.50000000000000 15.999 > 17 20 O 0.88117878350384 0.50000000000000 0.50000000000000 15.999 > 17 21 O 0.88117878350384 0.00000000000000 0.25000000000000 15.999 > 21 22 O 0.88117878350384 0.50000000000000 0.25000000000000 15.999 > 21 23 O 0.88117878350384 0.00000000000000 0.75000000000000 15.999 > 21 24 O 0.88117878350384 0.50000000000000 0.75000000000000 15.999 > 21 25 O 0.00000000000000 0.16787524289813 0.37500000000000 15.999 > 1 26 O 0.00000000000000 0.66787524289813 0.37500000000000 15.999 > 1 27 O 0.00000000000000 0.16787524289813 0.87500000000000 15.999 > 1 28 O 0.00000000000000 0.66787524289813 0.87500000000000 15.999 > 1 29 O 0.00000000000000 0.33212475710187 0.12500000000000 15.999 > 5 30 O 0.00000000000000 0.83212475710187 0.12500000000000 15.999 > 5 31 O 0.00000000000000 0.33212475710187 0.62500000000000 15.999 > 5 32 O 0.00000000000000 0.83212475710187 0.62500000000000 15.999 > 5 33 O 0.61882121649616 0.25000000000000 0.00000000000000 15.999 > 9 34 O 0.61882121649616 0.75000000000000 0.00000000000000 15.999 > 9 35 O 0.61882121649616 0.25000000000000 0.50000000000000 15.999 > 9 36 O 0.61882121649616 0.75000000000000 0.50000000000000 15.999 > 9 37 O 0.61882121649616 0.25000000000000 0.25000000000000 15.999 > 13 38 O 0.61882121649616 0.75000000000000 0.25000000000000 15.999 > 13 39 O 0.61882121649616 0.25000000000000 0.75000000000000 15.999 > 13 40 O 0.61882121649616 0.75000000000000 0.75000000000000 15.999 > 13 41 O 0.38117878350384 0.25000000000000 0.00000000000000 15.999 > 17 42 O 0.38117878350384 0.75000000000000 0.00000000000000 15.999 > 17 43 O 0.38117878350384 0.25000000000000 0.50000000000000 15.999 > 17 44 O 0.38117878350384 0.75000000000000 0.50000000000000 15.999 > 17 45 O 0.38117878350384 0.25000000000000 0.25000000000000 15.999 > 21 46 O 0.38117878350384 0.75000000000000 0.25000000000000 15.999 > 21 47 O 0.38117878350384 0.25000000000000 0.75000000000000 15.999 > 21 48 O 0.38117878350384 0.75000000000000 0.75000000000000 15.999 > 21 49 Zr 0.50000000000000 0.20781261316509 0.12500000000000 91.224 > 49 50 Zr 0.50000000000000 0.70781261316509 0.12500000000000 91.224 > 49 51 Zr 0.50000000000000 0.20781261316509 0.62500000000000 91.224 > 49 52 Zr 0.50000000000000 0.70781261316509 0.62500000000000 91.224 > 49 53 Zr 0.50000000000000 0.29218738683491 0.37500000000000 91.224 > 53 54 Zr 0.50000000000000 0.79218738683491 0.37500000000000 91.224 > 53 55 Zr 0.50000000000000 0.29218738683491 0.87500000000000 91.224 > 53 56 Zr 0.50000000000000 0.79218738683491 0.87500000000000 91.224 > 53 57 Zr 0.00000000000000 0.45781261316509 0.12500000000000 91.224 > 49 58 Zr 0.00000000000000 0.95781261316509 0.12500000000000 91.224 > 49 59 Zr 0.00000000000000 0.45781261316509 0.62500000000000 91.224 > 49 60 Zr 0.00000000000000 0.95781261316509 0.62500000000000 91.224 > 49 61 Zr 0.00000000000000 0.04218738683491 0.37500000000000 91.224 > 53 62 Zr 0.00000000000000 0.54218738683491 0.37500000000000 91.224 > 53 63 Zr 0.00000000000000 0.04218738683491 0.87500000000000 91.224 > 53 64 Zr 0.00000000000000 0.54218738683491 0.87500000000000 91.224 > 53 65 Cs 0.66287267163097 0.42724417197508 0.12500000000000 132.905 > 65 66 Cs 0.66287267163097 0.92724417197508 0.12500000000000 132.905 > 65 67 Cs 0.66287267163097 0.42724417197508 0.62500000000000 132.905 > 65 68 Cs 0.66287267163097 0.92724417197508 0.62500000000000 132.905 > 65 69 Cs 0.33712732836903 0.07275582802492 0.37500000000000 132.905 > 69 70 Cs 0.33712732836903 0.57275582802492 0.37500000000000 132.905 > 69 71 Cs 0.33712732836903 0.07275582802492 0.87500000000000 132.905 > 69 72 Cs 0.33712732836903 0.57275582802492 0.87500000000000 132.905 > 69 73 Cs 0.66287267163097 0.07275582802492 0.37500000000000 132.905 > 73 74 Cs 0.66287267163097 0.57275582802492 0.37500000000000 132.905 > 73 75 Cs 0.66287267163097 0.07275582802492 0.87500000000000 132.905 > 73 76 Cs 0.66287267163097 0.57275582802492 0.87500000000000 132.905 > 73 77 Cs 0.33712732836903 0.42724417197508 0.12500000000000 132.905 > 77 78 Cs 0.33712732836903 0.92724417197508 0.12500000000000 132.905 > 77 79 Cs 0.33712732836903 0.42724417197508 0.62500000000000 132.905 > 77 80 Cs 0.33712732836903 0.92724417197508 0.62500000000000 132.905 > 77 81 Cs 0.16287267163097 0.17724417197508 0.12500000000000 132.905 > 65 82 Cs 0.16287267163097 0.67724417197508 0.12500000000000 132.905 > 65 83 Cs 0.16287267163097 0.17724417197508 0.62500000000000 132.905 > 65 84 Cs 0.16287267163097 0.67724417197508 0.62500000000000 132.905 > 65 85 Cs 0.83712732836903 0.32275582802492 0.37500000000000 132.905 > 69 86 Cs 0.83712732836903 0.82275582802492 0.37500000000000 132.905 > 69 87 Cs 0.83712732836903 0.32275582802492 0.87500000000000 132.905 > 69 88 Cs 0.83712732836903 0.82275582802492 0.87500000000000 132.905 > 69 89 Cs 0.16287267163097 0.32275582802492 0.37500000000000 132.905 > 73 90 Cs 0.16287267163097 0.82275582802492 0.37500000000000 132.905 > 73 91 Cs 0.16287267163097 0.32275582802492 0.87500000000000 132.905 > 73 92 Cs 0.16287267163097 0.82275582802492 0.87500000000000 132.905 > 73 93 Cs 0.83712732836903 0.17724417197508 0.12500000000000 132.905 > 77 94 Cs 0.83712732836903 0.67724417197508 0.12500000000000 132.905 > 77 95 Cs 0.83712732836903 0.17724417197508 0.62500000000000 132.905 > 77 96 Cs 0.83712732836903 0.67724417197508 0.62500000000000 132.905 > 77 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.4954147 0.0000000 0.0000000 0.0000000 3.6981867 0.0000000 0.0000000 0.0000000 3.7598234 -------------------------- Born effective charges -------------------------- 1 O -1.4480051 0.0000000 0.0000000 0.0000000 -3.3931611 0.0000000 0.0000000 0.0000000 -1.3980660 2 O -1.4480051 0.0000000 0.0000000 0.0000000 -3.3931611 0.0000000 0.0000000 0.0000000 -1.3980660 3 O -2.2799595 0.0000000 0.0000000 0.0000000 -1.4752014 0.5162923 0.0000000 0.7519189 -3.0580404 4 O -2.2799595 0.0000000 0.0000000 0.0000000 -1.4752014 -0.5162923 0.0000000 -0.7519189 -3.0580404 5 O -2.2799595 0.0000000 0.0000000 0.0000000 -1.4752014 0.5162923 0.0000000 0.7519189 -3.0580404 6 O -2.2799595 0.0000000 0.0000000 0.0000000 -1.4752014 -0.5162923 0.0000000 -0.7519189 -3.0580404 7 Zr 3.0863174 0.0000000 0.0000000 0.0000000 3.2796653 0.0000000 0.0000000 0.0000000 5.0675665 8 Zr 3.0863174 0.0000000 0.0000000 0.0000000 3.2796653 0.0000000 0.0000000 0.0000000 5.0675665 9 Cs 1.4608033 0.1711575 0.0000000 0.1033282 1.5319493 0.0000000 0.0000000 0.0000000 1.2232901 10 Cs 1.4608033 0.1711575 0.0000000 0.1033282 1.5319493 0.0000000 0.0000000 0.0000000 1.2232901 11 Cs 1.4608033 -0.1711575 0.0000000 -0.1033282 1.5319493 0.0000000 0.0000000 0.0000000 1.2232901 12 Cs 1.4608033 -0.1711575 0.0000000 -0.1033282 1.5319493 0.0000000 0.0000000 0.0000000 1.2232901 ---------------------------------------------------------------------------- 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[ 9, 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[ 49, 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 0.0100 0.0000] [ 0.0000 -0.0100 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 (zyz) -0.00000005 (zyz) -0.00000005 (zzy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000001 (zy) 0.00000001 (zy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:00:55]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:00:55]------------------------- 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): [1 2 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmcm (63) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.612987415000000 -3.815382365000000 0.000000000000000 b 5.612987415000000 3.815382365000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.914002379999999 Atomic positions (fractional): 1 O 0.66424951420375 0.33575048579625 0.75000000000000 15.999 2 O 0.33575048579625 0.66424951420375 0.25000000000000 15.999 3 O 0.11882121649616 0.11882121649616 0.00000000000000 15.999 4 O 0.11882121649616 0.11882121649616 0.50000000000000 15.999 5 O 0.88117878350384 0.88117878350384 0.00000000000000 15.999 6 O 0.88117878350384 0.88117878350384 0.50000000000000 15.999 7 Zr 0.08437477366982 0.91562522633018 0.25000000000000 91.224 8 Zr 0.91562522633018 0.08437477366982 0.75000000000000 91.224 9 Cs 0.80838432768081 0.51736101558112 0.25000000000000 132.905 10 Cs 0.19161567231918 0.48263898441888 0.75000000000000 132.905 11 Cs 0.51736101558112 0.80838432768081 0.75000000000000 132.905 12 Cs 0.48263898441888 0.19161567231919 0.25000000000000 132.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.225974830000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.261529460000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.828004759999997 Atomic positions (fractional): 1 O 0.50000000000000 0.41787524289813 0.37500000000000 15.999 > 1 2 O 0.50000000000000 0.91787524289813 0.37500000000000 15.999 > 1 3 O 0.50000000000000 0.41787524289813 0.87500000000000 15.999 > 1 4 O 0.50000000000000 0.91787524289813 0.87500000000000 15.999 > 1 5 O 0.50000000000000 0.08212475710187 0.12500000000000 15.999 > 5 6 O 0.50000000000000 0.58212475710187 0.12500000000000 15.999 > 5 7 O 0.50000000000000 0.08212475710187 0.62500000000000 15.999 > 5 8 O 0.50000000000000 0.58212475710187 0.62500000000000 15.999 > 5 9 O 0.11882121649616 0.00000000000000 0.00000000000000 15.999 > 9 10 O 0.11882121649616 0.50000000000000 0.00000000000000 15.999 > 9 11 O 0.11882121649616 0.00000000000000 0.50000000000000 15.999 > 9 12 O 0.11882121649616 0.50000000000000 0.50000000000000 15.999 > 9 13 O 0.11882121649616 0.00000000000000 0.25000000000000 15.999 > 13 14 O 0.11882121649616 0.50000000000000 0.25000000000000 15.999 > 13 15 O 0.11882121649616 0.00000000000000 0.75000000000000 15.999 > 13 16 O 0.11882121649616 0.50000000000000 0.75000000000000 15.999 > 13 17 O 0.88117878350384 0.00000000000000 0.00000000000000 15.999 > 17 18 O 0.88117878350384 0.50000000000000 0.00000000000000 15.999 > 17 19 O 0.88117878350384 0.00000000000000 0.50000000000000 15.999 > 17 20 O 0.88117878350384 0.50000000000000 0.50000000000000 15.999 > 17 21 O 0.88117878350384 0.00000000000000 0.25000000000000 15.999 > 21 22 O 0.88117878350384 0.50000000000000 0.25000000000000 15.999 > 21 23 O 0.88117878350384 0.00000000000000 0.75000000000000 15.999 > 21 24 O 0.88117878350384 0.50000000000000 0.75000000000000 15.999 > 21 25 O 0.00000000000000 0.16787524289813 0.37500000000000 15.999 > 1 26 O 0.00000000000000 0.66787524289813 0.37500000000000 15.999 > 1 27 O 0.00000000000000 0.16787524289813 0.87500000000000 15.999 > 1 28 O 0.00000000000000 0.66787524289813 0.87500000000000 15.999 > 1 29 O 0.00000000000000 0.33212475710187 0.12500000000000 15.999 > 5 30 O 0.00000000000000 0.83212475710187 0.12500000000000 15.999 > 5 31 O 0.00000000000000 0.33212475710187 0.62500000000000 15.999 > 5 32 O 0.00000000000000 0.83212475710187 0.62500000000000 15.999 > 5 33 O 0.61882121649616 0.25000000000000 0.00000000000000 15.999 > 9 34 O 0.61882121649616 0.75000000000000 0.00000000000000 15.999 > 9 35 O 0.61882121649616 0.25000000000000 0.50000000000000 15.999 > 9 36 O 0.61882121649616 0.75000000000000 0.50000000000000 15.999 > 9 37 O 0.61882121649616 0.25000000000000 0.25000000000000 15.999 > 13 38 O 0.61882121649616 0.75000000000000 0.25000000000000 15.999 > 13 39 O 0.61882121649616 0.25000000000000 0.75000000000000 15.999 > 13 40 O 0.61882121649616 0.75000000000000 0.75000000000000 15.999 > 13 41 O 0.38117878350384 0.25000000000000 0.00000000000000 15.999 > 17 42 O 0.38117878350384 0.75000000000000 0.00000000000000 15.999 > 17 43 O 0.38117878350384 0.25000000000000 0.50000000000000 15.999 > 17 44 O 0.38117878350384 0.75000000000000 0.50000000000000 15.999 > 17 45 O 0.38117878350384 0.25000000000000 0.25000000000000 15.999 > 21 46 O 0.38117878350384 0.75000000000000 0.25000000000000 15.999 > 21 47 O 0.38117878350384 0.25000000000000 0.75000000000000 15.999 > 21 48 O 0.38117878350384 0.75000000000000 0.75000000000000 15.999 > 21 49 Zr 0.50000000000000 0.20781261316509 0.12500000000000 91.224 > 49 50 Zr 0.50000000000000 0.70781261316509 0.12500000000000 91.224 > 49 51 Zr 0.50000000000000 0.20781261316509 0.62500000000000 91.224 > 49 52 Zr 0.50000000000000 0.70781261316509 0.62500000000000 91.224 > 49 53 Zr 0.50000000000000 0.29218738683491 0.37500000000000 91.224 > 53 54 Zr 0.50000000000000 0.79218738683491 0.37500000000000 91.224 > 53 55 Zr 0.50000000000000 0.29218738683491 0.87500000000000 91.224 > 53 56 Zr 0.50000000000000 0.79218738683491 0.87500000000000 91.224 > 53 57 Zr 0.00000000000000 0.45781261316509 0.12500000000000 91.224 > 49 58 Zr 0.00000000000000 0.95781261316509 0.12500000000000 91.224 > 49 59 Zr 0.00000000000000 0.45781261316509 0.62500000000000 91.224 > 49 60 Zr 0.00000000000000 0.95781261316509 0.62500000000000 91.224 > 49 61 Zr 0.00000000000000 0.04218738683491 0.37500000000000 91.224 > 53 62 Zr 0.00000000000000 0.54218738683491 0.37500000000000 91.224 > 53 63 Zr 0.00000000000000 0.04218738683491 0.87500000000000 91.224 > 53 64 Zr 0.00000000000000 0.54218738683491 0.87500000000000 91.224 > 53 65 Cs 0.66287267163097 0.42724417197508 0.12500000000000 132.905 > 65 66 Cs 0.66287267163097 0.92724417197508 0.12500000000000 132.905 > 65 67 Cs 0.66287267163097 0.42724417197508 0.62500000000000 132.905 > 65 68 Cs 0.66287267163097 0.92724417197508 0.62500000000000 132.905 > 65 69 Cs 0.33712732836903 0.07275582802492 0.37500000000000 132.905 > 69 70 Cs 0.33712732836903 0.57275582802492 0.37500000000000 132.905 > 69 71 Cs 0.33712732836903 0.07275582802492 0.87500000000000 132.905 > 69 72 Cs 0.33712732836903 0.57275582802492 0.87500000000000 132.905 > 69 73 Cs 0.66287267163097 0.07275582802492 0.37500000000000 132.905 > 73 74 Cs 0.66287267163097 0.57275582802492 0.37500000000000 132.905 > 73 75 Cs 0.66287267163097 0.07275582802492 0.87500000000000 132.905 > 73 76 Cs 0.66287267163097 0.57275582802492 0.87500000000000 132.905 > 73 77 Cs 0.33712732836903 0.42724417197508 0.12500000000000 132.905 > 77 78 Cs 0.33712732836903 0.92724417197508 0.12500000000000 132.905 > 77 79 Cs 0.33712732836903 0.42724417197508 0.62500000000000 132.905 > 77 80 Cs 0.33712732836903 0.92724417197508 0.62500000000000 132.905 > 77 81 Cs 0.16287267163097 0.17724417197508 0.12500000000000 132.905 > 65 82 Cs 0.16287267163097 0.67724417197508 0.12500000000000 132.905 > 65 83 Cs 0.16287267163097 0.17724417197508 0.62500000000000 132.905 > 65 84 Cs 0.16287267163097 0.67724417197508 0.62500000000000 132.905 > 65 85 Cs 0.83712732836903 0.32275582802492 0.37500000000000 132.905 > 69 86 Cs 0.83712732836903 0.82275582802492 0.37500000000000 132.905 > 69 87 Cs 0.83712732836903 0.32275582802492 0.87500000000000 132.905 > 69 88 Cs 0.83712732836903 0.82275582802492 0.87500000000000 132.905 > 69 89 Cs 0.16287267163097 0.32275582802492 0.37500000000000 132.905 > 73 90 Cs 0.16287267163097 0.82275582802492 0.37500000000000 132.905 > 73 91 Cs 0.16287267163097 0.32275582802492 0.87500000000000 132.905 > 73 92 Cs 0.16287267163097 0.82275582802492 0.87500000000000 132.905 > 73 93 Cs 0.83712732836903 0.17724417197508 0.12500000000000 132.905 > 77 94 Cs 0.83712732836903 0.67724417197508 0.12500000000000 132.905 > 77 95 Cs 0.83712732836903 0.17724417197508 0.62500000000000 132.905 > 77 96 Cs 0.83712732836903 0.67724417197508 0.62500000000000 132.905 > 77 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.4954147 0.0000000 0.0000000 0.0000000 3.6981867 0.0000000 0.0000000 0.0000000 3.7598234 -------------------------- Born effective charges -------------------------- 1 O -1.4480051 0.0000000 0.0000000 0.0000000 -3.3931611 0.0000000 0.0000000 0.0000000 -1.3980660 2 O -1.4480051 0.0000000 0.0000000 0.0000000 -3.3931611 0.0000000 0.0000000 0.0000000 -1.3980660 3 O -2.2799595 0.0000000 0.0000000 0.0000000 -1.4752014 0.5162923 0.0000000 0.7519189 -3.0580404 4 O -2.2799595 0.0000000 0.0000000 0.0000000 -1.4752014 -0.5162923 0.0000000 -0.7519189 -3.0580404 5 O -2.2799595 0.0000000 0.0000000 0.0000000 -1.4752014 0.5162923 0.0000000 0.7519189 -3.0580404 6 O -2.2799595 0.0000000 0.0000000 0.0000000 -1.4752014 -0.5162923 0.0000000 -0.7519189 -3.0580404 7 Zr 3.0863174 0.0000000 0.0000000 0.0000000 3.2796653 0.0000000 0.0000000 0.0000000 5.0675665 8 Zr 3.0863174 0.0000000 0.0000000 0.0000000 3.2796653 0.0000000 0.0000000 0.0000000 5.0675665 9 Cs 1.4608033 0.1711575 0.0000000 0.1033282 1.5319493 0.0000000 0.0000000 0.0000000 1.2232901 10 Cs 1.4608033 0.1711575 0.0000000 0.1033282 1.5319493 0.0000000 0.0000000 0.0000000 1.2232901 11 Cs 1.4608033 -0.1711575 0.0000000 -0.1033282 1.5319493 0.0000000 0.0000000 0.0000000 1.2232901 12 Cs 1.4608033 -0.1711575 0.0000000 -0.1033282 1.5319493 0.0000000 0.0000000 0.0000000 1.2232901 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000005 (zyz) -0.00000005 (zyz) -0.00000005 (zzy) 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 ... [ 8 8 8 ] 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: 0.66, Number of G-points: 301, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/105) ======================= 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 3.36e-05 3.36e-05 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 105 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 1.198 ( 0.000 0.000 0.000) 0.000 1.432 ( 0.000 0.000 0.000) 0.000 1.618 ( 0.000 0.000 0.000) 0.000 2.073 ( 0.000 0.000 0.000) 0.000 2.094 ( 0.000 0.000 0.000) 0.000 2.271 ( 0.000 0.000 0.000) 0.000 2.285 ( 0.000 0.000 0.000) 0.000 2.330 ( 0.000 0.000 0.000) 0.000 2.500 ( 0.000 0.000 0.000) 0.000 2.792 ( 0.000 0.000 0.000) 0.000 2.874 ( 0.000 0.000 0.000) 0.000 3.177 ( 0.000 0.000 0.000) 0.000 3.193 ( 0.000 0.000 0.000) 0.000 3.344 ( 0.000 0.000 0.000) 0.000 4.040 ( 0.000 0.000 0.000) 0.000 5.059 ( 0.000 0.000 0.000) 0.000 5.066 ( 0.000 0.000 0.000) 0.000 5.844 ( 0.000 0.000 0.000) 0.000 6.255 ( 0.000 0.000 0.000) 0.000 7.959 ( 0.000 0.000 0.000) 0.000 7.967 ( 0.000 0.000 0.000) 0.000 9.663 ( 0.000 0.000 0.000) 0.000 9.701 ( 0.000 0.000 0.000) 0.000 10.977 ( 0.000 0.000 0.000) 0.000 11.720 ( 0.000 0.000 0.000) 0.000 12.850 ( 0.000 0.000 0.000) 0.000 13.740 ( 0.000 0.000 0.000) 0.000 13.969 ( 0.000 0.000 0.000) 0.000 15.144 ( 0.000 0.000 0.000) 0.000 16.463 ( 0.000 0.000 0.000) 0.000 17.835 ( 0.000 0.000 0.000) 0.000 20.209 ( 0.000 0.000 0.000) 0.000 20.948 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/105) ======================= q-point: ( 0.12 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 3.36e-05 3.36e-05 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.392 ( 15.280 -13.158 0.000) 20.164 0.402 ( 4.264 -20.279 0.000) 20.723 0.686 ( 19.020 -28.277 0.000) 34.079 1.291 ( 0.189 -10.390 0.000) 10.391 1.460 ( 0.497 -2.777 0.000) 2.821 1.579 ( -0.235 4.232 0.000) 4.239 2.042 ( 1.175 6.362 0.000) 6.470 2.102 ( -0.457 -3.389 0.000) 3.419 2.244 ( -3.073 2.777 0.000) 4.142 2.270 ( -1.981 0.661 0.000) 2.089 2.418 ( -0.234 -1.752 0.000) 1.767 2.472 ( 0.535 3.481 0.000) 3.521 2.781 ( 1.052 2.346 0.000) 2.571 2.794 ( -7.543 2.889 0.000) 8.078 3.244 ( 6.571 -0.932 0.000) 6.637 3.400 ( 0.463 -6.412 0.000) 6.429 4.030 ( -0.876 0.570 0.000) 1.045 4.127 ( -2.176 10.058 0.000) 10.290 4.987 ( 0.051 8.710 0.000) 8.710 5.049 ( 1.480 2.559 0.000) 2.956 5.836 ( -2.593 -1.011 0.000) 2.783 6.226 ( 5.194 13.532 0.000) 14.495 7.974 ( -0.257 -1.959 0.000) 1.976 8.105 ( 2.389 -13.065 0.000) 13.281 9.695 ( -0.068 0.595 0.000) 0.599 9.758 ( -9.011 -1.334 0.000) 9.109 10.977 ( 0.036 -0.012 0.000) 0.038 11.719 ( 0.023 0.086 0.000) 0.089 12.850 ( 0.040 0.003 0.000) 0.040 13.748 ( 0.827 -0.361 0.000) 0.902 14.567 ( 73.063 45.457 0.000) 86.049 15.145 ( 0.058 -0.034 0.000) 0.067 16.476 ( 1.213 -0.759 0.000) 1.431 18.828 ( -18.639 -9.051 0.000) 20.721 20.941 ( -0.442 0.565 0.000) 0.717 21.166 ( -51.567 -33.762 0.000) 61.636 ======================= Grid point 2 (3/105) ======================= q-point: ( 0.25 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 3.36e-05 3.36e-05 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.747 ( 3.138 -16.659 0.000) 16.952 0.766 ( 14.787 -11.874 0.000) 18.964 1.319 ( 13.803 -22.993 0.000) 26.818 1.482 ( -0.147 1.114 0.000) 1.123 1.506 ( 0.574 -7.773 0.000) 7.794 1.537 ( 2.502 -7.137 0.000) 7.562 1.938 ( 1.936 8.069 0.000) 8.298 2.111 ( -5.493 7.189 0.000) 9.048 2.156 ( -1.767 -4.335 0.000) 4.681 2.212 ( -1.562 3.841 0.000) 4.146 2.412 ( 1.588 4.823 0.000) 5.078 2.462 ( 1.586 -2.768 0.000) 3.190 2.652 ( -7.518 3.409 0.000) 8.255 2.742 ( 0.387 3.195 0.000) 3.218 3.329 ( 7.761 0.894 0.000) 7.812 3.561 ( 0.657 -12.317 0.000) 12.334 3.857 ( -8.965 14.610 0.000) 17.141 4.005 ( -1.263 0.828 0.000) 1.511 4.785 ( 0.004 15.655 0.000) 15.655 5.036 ( 1.824 0.866 0.000) 2.019 5.827 ( -3.064 -1.952 0.000) 3.634 6.053 ( 1.063 10.791 0.000) 10.843 8.011 ( -0.359 -2.683 0.000) 2.707 8.369 ( 2.024 -14.214 0.000) 14.358 9.655 ( -4.836 3.885 0.000) 6.203 9.682 ( -0.093 0.858 0.000) 0.863 10.978 ( 0.047 -0.014 0.000) 0.049 11.718 ( 0.031 0.122 0.000) 0.126 12.851 ( 0.056 0.005 0.000) 0.057 13.767 ( 1.170 -0.544 0.000) 1.291 14.656 ( 31.719 15.460 0.000) 35.286 15.146 ( 0.085 -0.051 0.000) 0.099 16.511 ( 2.004 -1.116 0.000) 2.294 18.752 ( -10.231 -1.718 0.000) 10.374 20.921 ( -0.762 0.942 0.000) 1.212 21.140 ( -22.675 -13.660 0.000) 26.472 ======================= Grid point 3 (4/105) ======================= q-point: ( 0.38 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 3.36e-05 3.36e-05 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.016 ( 1.443 -13.013 0.000) 13.092 1.109 ( 13.687 -10.694 0.000) 17.369 1.376 ( 0.538 7.673 0.000) 7.691 1.528 ( -2.568 -5.098 0.000) 5.708 1.681 ( 0.169 -7.698 0.000) 7.700 1.729 ( -5.521 8.237 0.000) 9.916 1.920 ( 5.816 2.664 0.000) 6.397 2.000 ( 7.131 -9.042 0.000) 11.515 2.142 ( -0.128 0.558 0.000) 0.572 2.197 ( -2.445 -3.516 0.000) 4.283 2.362 ( 2.184 3.651 0.000) 4.254 2.524 ( -5.067 3.235 0.000) 6.011 2.551 ( 2.574 -5.412 0.000) 5.993 2.698 ( -0.071 1.921 0.000) 1.922 3.354 ( 6.409 10.082 0.000) 11.946 3.505 ( -12.746 7.770 0.000) 14.928 3.812 ( 0.551 -17.122 0.000) 17.131 3.980 ( -0.870 0.480 0.000) 0.993 4.491 ( -0.163 19.508 0.000) 19.509 5.061 ( 1.175 -1.397 0.000) 1.825 5.831 ( -1.836 -1.667 0.000) 2.480 5.916 ( 0.453 6.547 0.000) 6.562 8.046 ( -0.252 -1.844 0.000) 1.861 8.576 ( 0.866 -8.384 0.000) 8.428 9.546 ( -2.494 3.694 0.000) 4.458 9.668 ( -0.063 0.619 0.000) 0.622 10.979 ( 0.031 -0.008 0.000) 0.032 11.716 ( 0.021 0.087 0.000) 0.090 12.851 ( 0.040 0.003 0.000) 0.040 13.787 ( 0.826 -0.402 0.000) 0.919 14.747 ( 13.698 4.896 0.000) 14.547 15.148 ( 0.063 -0.038 0.000) 0.073 16.550 ( 1.663 -0.832 0.000) 1.859 18.674 ( -5.379 0.165 0.000) 5.382 20.898 ( -0.666 0.764 0.000) 1.013 21.115 ( -9.888 -5.548 0.000) 11.338 ======================= Grid point 4 (5/105) ======================= q-point: (-0.50 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 3.36e-05 3.36e-05 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.176 ( 0.000 -0.000 0.000) 0.000 1.272 ( 0.000 0.000 0.000) 0.000 1.411 ( 0.000 -0.000 0.000) 0.000 1.439 ( -0.000 0.000 0.000) 0.000 1.583 ( 0.000 -0.000 0.000) 0.000 1.744 ( 0.000 -0.000 0.000) 0.000 1.878 ( 0.000 -0.000 0.000) 0.000 2.074 ( 0.000 -0.000 0.000) 0.000 2.214 ( 0.000 -0.000 0.000) 0.000 2.296 ( 0.000 -0.000 0.000) 0.000 2.344 ( 0.000 -0.000 0.000) 0.000 2.434 ( -0.000 0.000 0.000) 0.000 2.657 ( 0.000 -0.000 0.000) 0.000 2.698 ( 0.000 -0.000 0.000) 0.000 3.157 ( 0.000 -0.000 0.000) 0.000 3.441 ( 0.000 -0.000 0.000) 0.000 3.965 ( 0.000 -0.000 0.000) 0.000 4.079 ( 0.000 0.000 0.000) 0.000 4.212 ( 0.000 -0.000 0.000) 0.000 5.084 ( 0.000 0.000 0.000) 0.000 5.836 ( 0.000 0.000 0.000) 0.000 5.861 ( 0.000 -0.000 0.000) 0.000 8.061 ( 0.000 -0.000 0.000) 0.000 8.650 ( 0.000 -0.000 0.000) 0.000 9.499 ( 0.000 -0.000 0.000) 0.000 9.662 ( 0.000 -0.000 0.000) 0.000 10.979 ( 0.000 -0.000 0.000) 0.000 11.716 ( -0.000 -0.000 0.000) 0.000 12.851 ( 0.000 -0.000 0.000) 0.000 13.796 ( 0.000 -0.000 0.000) 0.000 14.786 ( 0.000 -0.000 0.000) 0.000 15.149 ( 0.000 -0.000 0.000) 0.000 16.567 ( 0.000 -0.000 0.000) 0.000 18.640 ( 0.000 -0.000 0.000) 0.000 20.887 ( 0.000 -0.000 0.000) 0.000 21.105 ( -0.000 -0.000 0.000) 0.000 ======================= Grid point 10 (6/105) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.288 ( 12.616 0.000 0.000) 12.616 0.359 ( 16.453 0.000 0.000) 16.453 0.855 ( 37.528 0.000 0.000) 37.528 1.202 ( 0.309 0.000 0.000) 0.309 1.409 ( -2.748 -0.000 0.000) 2.748 1.609 ( -0.860 -0.000 0.000) 0.860 2.041 ( -3.336 -0.000 0.000) 3.336 2.069 ( -0.336 -0.000 0.000) 0.336 2.234 ( -3.302 -0.000 0.000) 3.302 2.378 ( 2.675 0.000 0.000) 2.675 2.382 ( 3.779 0.000 0.000) 3.779 2.509 ( 0.722 0.000 0.000) 0.722 2.765 ( -9.088 -0.000 0.000) 9.088 2.805 ( 0.785 0.000 0.000) 0.785 3.143 ( -2.713 -0.000 0.000) 2.713 3.356 ( 1.021 0.000 0.000) 1.021 4.019 ( -1.812 -0.000 0.000) 1.812 4.214 ( -5.020 -0.000 0.000) 5.020 5.061 ( 0.129 0.000 0.000) 0.129 5.102 ( 2.951 0.000 0.000) 2.951 5.857 ( 1.208 0.000 0.000) 1.208 6.439 ( -2.617 -0.000 0.000) 2.617 7.893 ( -6.036 -0.000 0.000) 6.036 7.953 ( -0.516 -0.000 0.000) 0.516 9.692 ( 2.307 0.000 0.000) 2.307 9.699 ( -0.137 -0.000 0.000) 0.137 10.978 ( 0.078 0.000 0.000) 0.078 11.720 ( 0.013 0.000 0.000) 0.013 12.851 ( 0.077 0.000 0.000) 0.077 13.759 ( 1.574 0.000 0.000) 1.574 15.145 ( 0.137 0.000 0.000) 0.137 16.278 ( -10.876 -0.000 0.000) 10.876 16.751 ( 7.321 0.000 0.000) 7.321 17.821 ( -1.165 -0.000 0.000) 1.165 20.215 ( 0.555 0.000 0.000) 0.555 20.964 ( 1.362 0.000 0.000) 1.362 ======================= Grid point 11 (7/105) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.554 ( 8.314 -13.091 0.000) 15.508 0.695 ( 13.986 -14.650 0.000) 20.254 1.297 ( 0.300 -10.385 0.000) 10.389 1.314 ( 24.740 -5.759 0.000) 25.402 1.422 ( 1.580 -7.418 0.000) 7.584 1.568 ( -0.739 3.373 0.000) 3.453 2.010 ( -2.419 0.102 0.000) 2.421 2.084 ( -1.013 -2.280 0.000) 2.495 2.159 ( -4.993 5.627 0.000) 7.523 2.299 ( 3.529 6.813 0.000) 7.673 2.463 ( 3.133 -1.348 0.000) 3.410 2.493 ( 1.217 2.880 0.000) 3.127 2.619 ( -7.893 2.634 0.000) 8.321 2.797 ( 0.269 2.212 0.000) 2.228 3.225 ( -5.200 -10.420 0.000) 11.645 3.420 ( 1.293 -6.130 0.000) 6.265 3.993 ( -2.303 0.198 0.000) 2.312 4.034 ( -6.755 12.690 0.000) 14.376 4.989 ( 0.125 8.796 0.000) 8.797 5.104 ( 3.000 3.475 0.000) 4.591 5.835 ( 1.658 3.308 0.000) 3.700 6.260 ( -1.077 13.091 0.000) 13.136 7.964 ( -0.616 -2.068 0.000) 2.158 8.027 ( -7.689 -20.332 0.000) 21.738 9.693 ( -0.163 0.565 0.000) 0.588 9.694 ( 1.188 3.135 0.000) 3.353 10.979 ( 0.098 0.009 0.000) 0.099 11.719 ( -0.026 0.073 0.000) 0.077 12.852 ( 0.089 0.017 0.000) 0.091 13.779 ( 1.808 -0.087 0.000) 1.810 15.147 ( 0.194 0.001 0.000) 0.194 15.613 ( 19.032 50.305 0.000) 53.785 16.573 ( 7.906 6.231 0.000) 10.066 18.341 ( -18.813 -30.436 0.000) 35.781 20.472 ( -12.356 -24.833 0.000) 27.737 20.985 ( 2.183 -0.495 0.000) 2.238 ======================= Grid point 12 (8/105) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.837 ( 4.584 -12.260 0.000) 13.089 1.078 ( 13.443 -12.711 0.000) 18.501 1.384 ( -5.996 -4.680 0.000) 7.606 1.482 ( 0.166 0.597 0.000) 0.619 1.514 ( 0.129 -8.146 0.000) 8.147 1.778 ( 6.094 -1.900 0.000) 6.383 1.975 ( 2.029 1.396 0.000) 2.463 2.008 ( 4.377 0.117 0.000) 4.379 2.111 ( -2.103 -3.085 0.000) 3.733 2.235 ( 2.540 6.429 0.000) 6.913 2.453 ( 1.834 3.938 0.000) 4.344 2.510 ( -1.515 0.351 0.000) 1.556 2.540 ( 2.192 -0.771 0.000) 2.324 2.745 ( -0.007 3.712 0.000) 3.712 3.308 ( -7.615 -7.789 0.000) 10.893 3.581 ( 1.149 -11.810 0.000) 11.866 3.682 ( -7.256 19.247 0.000) 20.569 3.967 ( -2.038 -0.132 0.000) 2.043 4.785 ( 0.007 15.851 0.000) 15.851 5.080 ( 1.842 2.049 0.000) 2.755 5.815 ( 1.563 1.052 0.000) 1.884 6.060 ( -0.349 10.042 0.000) 10.048 8.001 ( -0.495 -2.932 0.000) 2.973 8.282 ( -8.241 -20.113 0.000) 21.736 9.629 ( 1.638 5.859 0.000) 6.084 9.679 ( -0.133 0.790 0.000) 0.801 10.979 ( 0.088 0.032 0.000) 0.094 11.717 ( -0.069 0.090 0.000) 0.113 12.852 ( 0.070 0.038 0.000) 0.079 13.798 ( 1.394 0.124 0.000) 1.399 15.149 ( 0.193 0.039 0.000) 0.197 15.207 ( 15.888 27.027 0.000) 31.351 16.583 ( 4.245 1.948 0.000) 4.670 18.484 ( -12.109 -12.260 0.000) 17.231 20.656 ( -12.386 -15.372 0.000) 19.742 21.037 ( 3.500 -2.125 0.000) 4.094 ======================= Grid point 13 (9/105) ======================= q-point: ( 0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.055 ( 1.886 -10.056 0.000) 10.232 1.386 ( 4.877 -9.345 0.000) 10.541 1.387 ( 0.437 7.761 0.000) 7.774 1.423 ( -0.983 -6.518 0.000) 6.592 1.532 ( -9.082 13.277 0.000) 16.086 1.682 ( -0.075 -7.480 0.000) 7.480 1.976 ( 1.608 1.204 0.000) 2.008 2.120 ( -0.974 6.603 0.000) 6.675 2.147 ( -1.932 -4.361 0.000) 4.770 2.288 ( 10.649 -4.485 0.000) 11.555 2.406 ( 1.677 4.188 0.000) 4.511 2.468 ( 1.583 1.955 0.000) 2.516 2.647 ( 4.384 -4.038 0.000) 5.960 2.698 ( 0.251 1.333 0.000) 1.356 3.215 ( -10.537 9.086 0.000) 13.914 3.410 ( -2.048 0.905 0.000) 2.239 3.827 ( 0.775 -16.468 0.000) 16.486 3.957 ( -1.132 -1.058 0.000) 1.550 4.487 ( -0.162 19.773 0.000) 19.774 5.082 ( 0.581 -0.216 0.000) 0.620 5.828 ( 1.364 0.002 0.000) 1.364 5.927 ( 0.306 5.713 0.000) 5.721 8.041 ( -0.233 -2.179 0.000) 2.191 8.473 ( -8.223 -13.845 0.000) 16.102 9.564 ( 2.952 4.531 0.000) 5.408 9.667 ( -0.067 0.529 0.000) 0.533 10.980 ( 0.058 0.052 0.000) 0.078 11.715 ( -0.091 0.040 0.000) 0.099 12.852 ( 0.030 0.050 0.000) 0.059 13.804 ( 0.569 0.549 0.000) 0.790 14.987 ( 7.302 17.498 0.000) 18.960 15.150 ( 0.131 0.094 0.000) 0.161 16.586 ( 1.403 1.726 0.000) 2.225 18.543 ( -5.637 -7.990 0.000) 9.778 20.736 ( -8.233 -9.306 0.000) 12.425 21.131 ( 5.723 -2.894 0.000) 6.413 ======================= Grid point 14 (10/105) ======================= q-point: (-0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.169 ( -10.635 13.704 0.000) 17.346 1.191 ( 1.293 2.148 0.000) 2.507 1.260 ( -1.094 0.728 0.000) 1.314 1.497 ( -4.746 -8.626 0.000) 9.845 1.636 ( 6.617 -7.264 0.000) 9.826 1.743 ( -0.116 -0.037 0.000) 0.121 1.936 ( 3.243 7.535 0.000) 8.203 2.065 ( 0.492 -0.515 0.000) 0.712 2.208 ( -0.431 -4.373 0.000) 4.394 2.209 ( -6.377 12.059 0.000) 13.642 2.350 ( 0.443 4.030 0.000) 4.054 2.551 ( 8.128 -2.191 0.000) 8.418 2.635 ( -1.417 6.860 0.000) 7.005 2.682 ( 0.040 -0.068 0.000) 0.079 3.122 ( -5.597 -6.860 0.000) 8.854 3.476 ( 3.691 -8.224 0.000) 9.014 3.965 ( 0.007 -1.403 0.000) 1.403 4.078 ( -0.045 3.001 0.000) 3.002 4.212 ( 0.011 -2.308 0.000) 2.308 5.079 ( -0.366 1.204 0.000) 1.258 5.831 ( -0.180 -0.647 0.000) 0.672 5.898 ( 2.513 0.564 0.000) 2.576 8.061 ( 0.015 -0.327 0.000) 0.327 8.541 ( -7.420 -4.924 0.000) 8.905 9.563 ( 4.132 0.208 0.000) 4.137 9.662 ( -0.003 -0.088 0.000) 0.088 10.979 ( 0.021 0.061 0.000) 0.064 11.714 ( -0.079 -0.047 0.000) 0.092 12.851 ( -0.007 0.047 0.000) 0.048 13.793 ( -0.193 0.950 0.000) 0.970 14.757 ( -2.027 14.674 0.000) 14.814 15.149 ( 0.047 0.132 0.000) 0.140 16.560 ( -0.508 1.874 0.000) 1.942 18.634 ( -0.437 -7.186 0.000) 7.199 20.795 ( -4.372 -6.636 0.000) 7.947 21.256 ( 8.630 -2.584 0.000) 9.008 ======================= Grid point 15 (11/105) ======================= q-point: (-0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.835 ( -8.514 14.100 0.000) 16.471 0.995 ( -0.478 15.365 0.000) 15.373 1.366 ( -0.252 -7.912 0.000) 7.916 1.535 ( -1.092 0.748 0.000) 1.324 1.677 ( -0.127 7.933 0.000) 7.934 1.683 ( -4.372 23.205 0.000) 23.613 1.827 ( -0.898 -2.973 0.000) 3.106 1.966 ( -0.324 -8.305 0.000) 8.312 2.194 ( 3.066 -4.151 0.000) 5.161 2.251 ( 2.194 3.428 0.000) 4.070 2.313 ( -2.087 -3.749 0.000) 4.291 2.526 ( 0.435 5.240 0.000) 5.258 2.676 ( 4.691 -2.417 0.000) 5.277 2.708 ( 2.960 -2.464 0.000) 3.851 3.127 ( -11.057 -5.363 0.000) 12.289 3.734 ( 6.037 -13.525 0.000) 14.811 3.804 ( -0.193 17.563 0.000) 17.565 3.994 ( 0.313 -1.546 0.000) 1.577 4.493 ( 0.068 -19.323 0.000) 19.323 5.038 ( -0.680 2.387 0.000) 2.482 5.880 ( 1.036 -4.452 0.000) 4.571 5.924 ( 1.528 -0.690 0.000) 1.676 8.051 ( 0.110 1.611 0.000) 1.614 8.469 ( -5.341 4.862 0.000) 7.223 9.644 ( 3.933 -4.084 0.000) 5.670 9.669 ( 0.025 -0.684 0.000) 0.685 10.978 ( -0.004 0.055 0.000) 0.055 11.715 ( -0.042 -0.120 0.000) 0.127 12.850 ( -0.020 0.030 0.000) 0.036 13.772 ( -0.441 1.064 0.000) 1.152 14.460 ( -8.952 13.624 0.000) 16.302 15.147 ( -0.006 0.128 0.000) 0.128 16.522 ( -0.703 1.764 0.000) 1.899 18.759 ( 2.032 -6.567 0.000) 6.874 20.856 ( -1.578 -4.725 0.000) 4.981 21.404 ( 9.880 -2.605 0.000) 10.218 ======================= Grid point 16 (12/105) ======================= q-point: (-0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.530 ( -0.000 15.875 0.000) 15.875 0.710 ( -0.000 18.703 0.000) 18.703 1.146 ( -0.000 33.167 0.000) 33.167 1.487 ( 0.000 -6.789 0.000) 6.789 1.495 ( -0.000 13.136 0.000) 13.136 1.500 ( -0.000 3.103 0.000) 3.103 1.910 ( 0.000 -6.837 0.000) 6.837 2.161 ( 0.000 -10.643 0.000) 10.643 2.178 ( -0.000 5.178 0.000) 5.178 2.270 ( 0.000 -2.254 0.000) 2.254 2.392 ( 0.000 -5.524 0.000) 5.524 2.461 ( -0.000 3.167 0.000) 3.167 2.726 ( 0.000 -2.885 0.000) 2.885 2.810 ( 0.000 -3.503 0.000) 3.503 3.115 ( 0.000 -3.676 0.000) 3.676 3.553 ( -0.000 12.501 0.000) 12.501 3.984 ( 0.000 -11.798 0.000) 11.798 4.020 ( 0.000 -1.204 0.000) 1.204 4.785 ( 0.000 -15.573 0.000) 15.573 5.012 ( 0.000 -0.347 0.000) 0.347 5.905 ( -0.000 2.518 0.000) 2.518 6.021 ( 0.000 -9.647 0.000) 9.647 8.015 ( -0.000 2.582 0.000) 2.582 8.288 ( -0.000 12.269 0.000) 12.269 9.683 ( 0.000 -0.887 0.000) 0.887 9.757 ( 0.000 -5.729 0.000) 5.729 10.977 ( -0.000 0.036 0.000) 0.036 11.717 ( 0.000 -0.135 0.000) 0.135 12.850 ( -0.000 0.009 0.000) 0.009 13.753 ( -0.000 0.805 0.000) 0.805 14.166 ( -0.000 11.958 0.000) 11.958 15.145 ( -0.000 0.086 0.000) 0.086 16.491 ( -0.000 1.481 0.000) 1.481 18.875 ( 0.000 -5.213 0.000) 5.213 20.909 ( 0.000 -2.720 0.000) 2.720 21.532 ( 0.000 -3.440 0.000) 3.440 ======================= Grid point 19 (13/105) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.554 ( 11.001 0.000 0.000) 11.001 0.733 ( 16.867 0.000 0.000) 16.867 1.207 ( 0.020 0.000 0.000) 0.020 1.290 ( -7.523 -0.000 0.000) 7.523 1.581 ( -1.506 -0.000 0.000) 1.506 1.638 ( 30.945 0.000 0.000) 30.945 1.975 ( -3.124 -0.000 0.000) 3.124 2.060 ( -0.426 -0.000 0.000) 0.426 2.142 ( -4.964 -0.000 0.000) 4.964 2.423 ( -0.123 -0.000 0.000) 0.123 2.475 ( 4.329 0.000 0.000) 4.329 2.529 ( 0.990 0.000 0.000) 0.990 2.552 ( -5.772 -0.000 0.000) 5.772 2.811 ( -0.346 -0.000 0.000) 0.346 3.075 ( -2.998 -0.000 0.000) 2.998 3.388 ( 1.767 0.000 0.000) 1.767 3.964 ( -2.903 -0.000 0.000) 2.903 4.032 ( -11.620 -0.000 0.000) 11.620 5.065 ( 0.186 0.000 0.000) 0.186 5.177 ( 3.303 0.000 0.000) 3.303 5.894 ( 2.018 0.000 0.000) 2.018 6.358 ( -4.403 -0.000 0.000) 4.403 7.740 ( -6.764 -0.000 0.000) 6.764 7.938 ( -0.725 -0.000 0.000) 0.725 9.695 ( -0.193 -0.000 0.000) 0.193 9.746 ( 2.202 0.000 0.000) 2.202 10.980 ( 0.124 0.000 0.000) 0.124 11.719 ( -0.097 -0.000 0.000) 0.097 12.853 ( 0.098 0.000 0.000) 0.098 13.801 ( 1.954 0.000 0.000) 1.954 15.150 ( 0.273 0.000 0.000) 0.273 16.043 ( -9.603 -0.000 0.000) 9.603 16.885 ( 4.594 0.000 0.000) 4.594 17.789 ( -1.523 -0.000 0.000) 1.523 20.232 ( 0.905 0.000 0.000) 0.905 21.003 ( 1.989 0.000 0.000) 1.989 ======================= Grid point 20 (14/105) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.738 ( 7.659 -7.589 0.000) 10.782 1.018 ( 13.224 -10.811 0.000) 17.081 1.241 ( -6.029 -4.190 0.000) 7.342 1.299 ( -0.192 -10.629 0.000) 10.630 1.548 ( -1.019 2.064 0.000) 2.302 1.846 ( 0.611 3.983 0.000) 4.029 1.969 ( -2.607 -0.676 0.000) 2.694 2.062 ( -0.908 -0.859 0.000) 1.250 2.102 ( 8.965 -0.186 0.000) 8.967 2.367 ( 4.251 4.487 0.000) 6.181 2.514 ( 1.821 0.774 0.000) 1.979 2.521 ( 1.140 2.201 0.000) 2.479 2.556 ( 4.354 -1.068 0.000) 4.483 2.795 ( -0.298 1.659 0.000) 1.685 3.103 ( -4.763 -6.313 0.000) 7.909 3.455 ( 1.662 -5.659 0.000) 5.898 3.806 ( -13.885 9.297 0.000) 16.710 3.935 ( -2.695 -0.391 0.000) 2.723 4.992 ( 0.128 8.921 0.000) 8.922 5.165 ( 2.165 4.628 0.000) 5.110 5.886 ( 2.659 3.232 0.000) 4.185 6.212 ( -2.821 9.517 0.000) 9.927 7.847 ( -7.180 -18.605 0.000) 19.942 7.950 ( -0.608 -2.229 0.000) 2.310 9.689 ( -0.164 0.524 0.000) 0.549 9.734 ( 1.752 3.863 0.000) 4.242 10.981 ( 0.113 0.033 0.000) 0.118 11.717 ( -0.140 0.054 0.000) 0.150 12.854 ( 0.079 0.037 0.000) 0.087 13.819 ( 1.539 0.288 0.000) 1.565 15.153 ( 0.272 0.055 0.000) 0.277 15.752 ( -0.636 21.917 0.000) 21.926 16.758 ( 6.976 11.880 0.000) 13.776 18.042 ( -8.788 -22.937 0.000) 24.563 20.337 ( -2.366 -10.754 0.000) 11.011 21.039 ( 2.397 -1.729 0.000) 2.955 ======================= Grid point 21 (15/105) ======================= q-point: ( 0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.932 ( 3.493 -8.231 0.000) 8.941 1.190 ( -5.852 -7.289 0.000) 9.348 1.418 ( 12.465 -8.683 0.000) 15.191 1.487 ( 0.204 0.863 0.000) 0.887 1.511 ( -0.339 -9.642 0.000) 9.648 1.641 ( -8.249 10.871 0.000) 13.647 1.920 ( -5.433 -2.181 0.000) 5.855 2.071 ( -1.350 -2.187 0.000) 2.570 2.194 ( 0.908 1.373 0.000) 1.646 2.402 ( 6.863 2.452 0.000) 7.288 2.487 ( 1.155 3.441 0.000) 3.629 2.538 ( 6.876 1.322 0.000) 7.002 2.652 ( 7.802 -2.018 0.000) 8.059 2.758 ( 2.495 3.667 0.000) 4.436 3.133 ( -6.052 -3.838 0.000) 7.166 3.465 ( -12.671 11.383 0.000) 17.033 3.608 ( 1.076 -11.189 0.000) 11.241 3.922 ( -1.729 -1.194 0.000) 2.101 4.785 ( 0.006 16.047 0.000) 16.047 5.110 ( 0.807 3.156 0.000) 3.257 5.872 ( 3.049 2.039 0.000) 3.668 6.038 ( -1.600 8.387 0.000) 8.538 7.991 ( -0.341 -3.189 0.000) 3.207 8.096 ( -6.939 -19.732 0.000) 20.916 9.675 ( 1.757 5.181 0.000) 5.470 9.677 ( -0.096 0.723 0.000) 0.730 10.981 ( 0.077 0.069 0.000) 0.104 11.715 ( -0.129 0.056 0.000) 0.141 12.853 ( 0.042 0.071 0.000) 0.083 13.823 ( 0.804 0.782 0.000) 1.122 15.154 ( 0.188 0.134 0.000) 0.231 15.408 ( 4.015 22.323 0.000) 22.681 16.675 ( 3.317 6.437 0.000) 7.242 18.266 ( -6.912 -16.267 0.000) 17.675 20.484 ( -4.058 -11.222 0.000) 11.933 21.119 ( 3.151 -4.219 0.000) 5.266 ======================= Grid point 22 (16/105) ======================= q-point: (-0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.089 ( 0.935 -8.224 0.000) 8.277 1.270 ( -3.941 -9.070 0.000) 9.889 1.317 ( -5.585 13.676 0.000) 14.772 1.394 ( 0.143 8.178 0.000) 8.179 1.663 ( 8.369 -1.355 0.000) 8.478 1.679 ( -0.126 -7.469 0.000) 7.470 1.961 ( -2.703 -9.237 0.000) 9.624 2.115 ( 0.455 8.133 0.000) 8.146 2.117 ( -0.738 -4.855 0.000) 4.911 2.343 ( -1.606 8.636 0.000) 8.784 2.433 ( 0.639 4.437 0.000) 4.483 2.607 ( 4.713 -1.019 0.000) 4.822 2.695 ( 0.335 1.560 0.000) 1.596 2.761 ( 6.489 6.431 0.000) 9.136 3.031 ( -7.129 3.719 0.000) 8.041 3.344 ( -2.075 -7.930 0.000) 8.197 3.843 ( 0.487 -16.190 0.000) 16.197 3.935 ( -0.647 -1.962 0.000) 2.066 4.484 ( -0.067 19.963 0.000) 19.963 5.087 ( 0.035 0.520 0.000) 0.521 5.871 ( 1.898 3.732 0.000) 4.186 5.923 ( -0.629 1.725 0.000) 1.836 8.037 ( -0.091 -2.419 0.000) 2.421 8.311 ( -4.577 -13.855 0.000) 14.591 9.623 ( 1.610 3.027 0.000) 3.428 9.666 ( -0.029 0.466 0.000) 0.467 10.981 ( 0.032 0.090 0.000) 0.095 11.713 ( -0.071 0.006 0.000) 0.071 12.852 ( 0.009 0.084 0.000) 0.084 13.811 ( 0.163 1.230 0.000) 1.240 15.083 ( 1.848 22.095 0.000) 22.173 15.153 ( 0.074 0.190 0.000) 0.204 16.607 ( 0.453 4.245 0.000) 4.269 18.450 ( -2.301 -12.779 0.000) 12.984 20.617 ( -2.521 -9.633 0.000) 9.958 21.241 ( 3.059 -6.099 0.000) 6.823 ======================= Grid point 23 (17/105) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.033 ( -0.000 15.176 0.000) 15.176 1.224 ( -0.000 12.446 0.000) 12.446 1.230 ( 0.000 -8.373 0.000) 8.373 1.427 ( 0.000 -10.313 0.000) 10.313 1.728 ( 0.000 -3.669 0.000) 3.669 1.741 ( 0.000 -0.067 0.000) 0.067 1.975 ( -0.000 7.631 0.000) 7.631 2.068 ( -0.000 15.805 0.000) 15.805 2.118 ( 0.000 -2.714 0.000) 2.714 2.202 ( 0.000 -5.719 0.000) 5.719 2.356 ( -0.000 5.239 0.000) 5.239 2.622 ( -0.000 5.063 0.000) 5.063 2.680 ( -0.000 0.183 0.000) 0.183 2.702 ( 0.000 -0.233 0.000) 0.233 2.992 ( 0.000 -2.979 0.000) 2.979 3.535 ( 0.000 -13.769 0.000) 13.769 3.965 ( 0.000 -1.999 0.000) 1.999 4.078 ( -0.000 4.243 0.000) 4.243 4.212 ( 0.000 -3.248 0.000) 3.248 5.073 ( -0.000 1.675 0.000) 1.675 5.829 ( -0.000 0.035 0.000) 0.035 5.935 ( 0.000 -0.853 0.000) 0.853 8.061 ( 0.000 -0.462 0.000) 0.462 8.438 ( 0.000 -4.795 0.000) 4.795 9.618 ( 0.000 -1.134 0.000) 1.134 9.662 ( 0.000 -0.124 0.000) 0.124 10.979 ( -0.000 0.086 0.000) 0.086 11.713 ( 0.000 -0.067 0.000) 0.067 12.851 ( -0.000 0.067 0.000) 0.067 13.790 ( -0.000 1.361 0.000) 1.361 14.728 ( -0.000 21.380 0.000) 21.380 15.150 ( -0.000 0.186 0.000) 0.186 16.553 ( -0.000 2.584 0.000) 2.584 18.628 ( 0.000 -10.050 0.000) 10.050 20.745 ( 0.000 -7.513 0.000) 7.513 21.367 ( 0.000 -6.364 0.000) 6.364 ======================= Grid point 28 (18/105) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.764 ( 7.477 0.000 0.000) 7.477 1.041 ( 2.952 0.000 0.000) 2.952 1.170 ( 4.978 0.000 0.000) 4.978 1.198 ( -0.860 -0.000 0.000) 0.860 1.548 ( -1.309 -0.000 0.000) 1.309 1.869 ( -6.543 -0.000 0.000) 6.543 1.884 ( -7.465 -0.000 0.000) 7.465 2.052 ( -0.270 -0.000 0.000) 0.270 2.172 ( 3.251 0.000 0.000) 3.251 2.457 ( 5.260 0.000 0.000) 5.260 2.548 ( 0.682 0.000 0.000) 0.682 2.567 ( 3.748 0.000 0.000) 3.748 2.665 ( 18.069 0.000 0.000) 18.069 2.790 ( -1.482 -0.000 0.000) 1.482 3.023 ( -1.469 -0.000 0.000) 1.469 3.428 ( 1.626 0.000 0.000) 1.626 3.691 ( -18.934 -0.000 0.000) 18.934 3.901 ( -2.444 -0.000 0.000) 2.444 5.068 ( 0.134 0.000 0.000) 0.134 5.233 ( 1.589 0.000 0.000) 1.589 5.942 ( 2.029 0.000 0.000) 2.029 6.259 ( -3.994 -0.000 0.000) 3.994 7.622 ( -3.548 -0.000 0.000) 3.548 7.924 ( -0.509 -0.000 0.000) 0.509 9.692 ( -0.136 -0.000 0.000) 0.136 9.782 ( 0.983 0.000 0.000) 0.983 10.983 ( 0.096 0.000 0.000) 0.096 11.716 ( -0.150 -0.000 0.000) 0.150 12.855 ( 0.062 0.000 0.000) 0.062 13.837 ( 1.184 0.000 0.000) 1.184 15.156 ( 0.249 0.000 0.000) 0.249 15.871 ( -5.556 -0.000 0.000) 5.556 16.957 ( 2.032 0.000 0.000) 2.032 17.760 ( -0.986 -0.000 0.000) 0.986 20.251 ( 0.729 0.000 0.000) 0.729 21.044 ( 1.450 0.000 0.000) 1.450 ======================= Grid point 29 (19/105) ======================= q-point: ( 0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.868 ( 3.407 -4.303 0.000) 5.489 1.046 ( -3.596 -3.584 0.000) 5.077 1.290 ( -0.476 -11.317 0.000) 11.327 1.381 ( 10.865 -11.227 0.000) 15.623 1.529 ( -0.499 1.023 0.000) 1.138 1.704 ( -6.166 7.308 0.000) 9.562 1.833 ( -6.419 -0.242 0.000) 6.423 2.047 ( -0.348 0.075 0.000) 0.356 2.193 ( -0.232 -0.936 0.000) 0.965 2.480 ( 1.859 1.856 0.000) 2.627 2.539 ( 0.455 1.798 0.000) 1.855 2.603 ( 2.680 0.099 0.000) 2.682 2.746 ( 1.578 2.425 0.000) 2.893 2.912 ( 19.918 1.654 0.000) 19.987 3.036 ( -0.411 -2.860 0.000) 2.889 3.418 ( -20.622 5.247 0.000) 21.279 3.485 ( 0.874 -5.248 0.000) 5.321 3.886 ( -1.308 -0.880 0.000) 1.577 4.994 ( 0.054 9.011 0.000) 9.011 5.195 ( 0.615 5.221 0.000) 5.257 5.940 ( 1.698 2.249 0.000) 2.818 6.152 ( -1.940 7.357 0.000) 7.609 7.737 ( -2.530 -15.722 0.000) 15.925 7.940 ( -0.250 -2.347 0.000) 2.360 9.686 ( -0.068 0.495 0.000) 0.500 9.760 ( 0.557 3.405 0.000) 3.450 10.983 ( 0.051 0.046 0.000) 0.069 11.714 ( -0.091 0.040 0.000) 0.100 12.855 ( 0.030 0.050 0.000) 0.059 13.843 ( 0.557 0.542 0.000) 0.777 15.158 ( 0.135 0.096 0.000) 0.166 15.716 ( -1.307 12.626 0.000) 12.693 16.859 ( 2.206 10.554 0.000) 10.782 17.921 ( -2.540 -16.868 0.000) 17.058 20.313 ( -0.336 -6.456 0.000) 6.464 21.080 ( 1.042 -2.861 0.000) 3.045 ======================= Grid point 30 (20/105) ======================= q-point: (-0.38 -0.62 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.974 ( 0.000 -6.533 0.000) 6.533 1.110 ( 0.000 -6.854 0.000) 6.854 1.490 ( -0.000 1.175 0.000) 1.175 1.506 ( -0.000 11.821 0.000) 11.821 1.506 ( 0.000 -10.650 0.000) 10.650 1.700 ( 0.000 -16.024 0.000) 16.024 1.756 ( -0.000 2.952 0.000) 2.952 2.055 ( 0.000 -1.850 0.000) 1.850 2.192 ( -0.000 1.496 0.000) 1.496 2.441 ( -0.000 4.193 0.000) 4.193 2.500 ( -0.000 3.279 0.000) 3.279 2.619 ( 0.000 -0.244 0.000) 0.244 2.722 ( -0.000 1.485 0.000) 1.485 2.970 ( -0.000 6.637 0.000) 6.637 3.064 ( -0.000 7.486 0.000) 7.486 3.204 ( 0.000 -4.616 0.000) 4.616 3.621 ( 0.000 -10.889 0.000) 10.889 3.901 ( 0.000 -1.672 0.000) 1.672 4.785 ( -0.000 16.128 0.000) 16.128 5.118 ( -0.000 3.582 0.000) 3.582 5.920 ( -0.000 1.160 0.000) 1.160 6.007 ( -0.000 8.418 0.000) 8.418 7.987 ( 0.000 -3.298 0.000) 3.298 8.014 ( 0.000 -18.479 0.000) 18.479 9.675 ( -0.000 0.696 0.000) 0.696 9.695 ( -0.000 4.527 0.000) 4.527 10.982 ( -0.000 0.082 0.000) 0.082 11.713 ( -0.000 0.042 0.000) 0.042 12.854 ( -0.000 0.085 0.000) 0.085 13.832 ( -0.000 1.048 0.000) 1.048 15.156 ( -0.000 0.176 0.000) 0.176 15.445 ( -0.000 19.636 0.000) 19.636 16.713 ( -0.000 8.197 0.000) 8.197 18.188 ( 0.000 -16.856 0.000) 16.856 20.443 ( 0.000 -9.506 0.000) 9.506 21.157 ( 0.000 -5.477 0.000) 5.477 ======================= Grid point 39 (21/105) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.856 ( 0.000 0.000 0.000) 0.000 0.996 ( 0.000 0.000 0.000) 0.000 1.182 ( 0.000 0.000 0.000) 0.000 1.339 ( 0.000 0.000 0.000) 0.000 1.532 ( 0.000 0.000 0.000) 0.000 1.753 ( -0.000 -0.000 0.000) 0.000 1.771 ( 0.000 0.000 0.000) 0.000 2.049 ( 0.000 0.000 0.000) 0.000 2.183 ( 0.000 0.000 0.000) 0.000 2.507 ( 0.000 0.000 0.000) 0.000 2.556 ( 0.000 0.000 0.000) 0.000 2.618 ( 0.000 0.000 0.000) 0.000 2.764 ( 0.000 0.000 0.000) 0.000 3.009 ( 0.000 0.000 0.000) 0.000 3.193 ( 0.000 0.000 0.000) 0.000 3.205 ( -0.000 -0.000 0.000) 0.000 3.449 ( 0.000 0.000 0.000) 0.000 3.871 ( 0.000 0.000 0.000) 0.000 5.070 ( 0.000 0.000 0.000) 0.000 5.250 ( 0.000 0.000 0.000) 0.000 5.969 ( 0.000 0.000 0.000) 0.000 6.208 ( 0.000 0.000 0.000) 0.000 7.583 ( 0.000 0.000 0.000) 0.000 7.918 ( 0.000 0.000 0.000) 0.000 9.690 ( 0.000 0.000 0.000) 0.000 9.792 ( 0.000 0.000 0.000) 0.000 10.984 ( 0.000 0.000 0.000) 0.000 11.714 ( 0.000 0.000 0.000) 0.000 12.855 ( 0.000 0.000 0.000) 0.000 13.850 ( 0.000 0.000 0.000) 0.000 15.159 ( 0.000 0.000 0.000) 0.000 15.807 ( 0.000 0.000 0.000) 0.000 16.979 ( 0.000 0.000 0.000) 0.000 17.748 ( 0.000 0.000 0.000) 0.000 20.260 ( 0.000 0.000 0.000) 0.000 21.061 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 69 (22/105) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.271 ( 0.000 0.000 12.759) 12.759 0.488 ( 0.000 0.000 22.630) 22.630 0.928 ( 0.000 0.000 35.488) 35.488 1.389 ( 0.000 0.000 -4.676) 4.676 1.542 ( 0.000 0.000 -6.296) 6.296 1.861 ( 0.000 0.000 -9.472) 9.472 2.213 ( 0.000 0.000 6.164) 6.164 2.282 ( 0.000 0.000 7.905) 7.905 2.285 ( 0.000 0.000 2.972) 2.972 2.323 ( 0.000 0.000 4.224) 4.224 2.328 ( 0.000 0.000 -0.289) 0.289 2.458 ( 0.000 0.000 -3.424) 3.424 2.841 ( 0.000 0.000 4.235) 4.235 2.849 ( 0.000 0.000 -0.278) 0.278 3.180 ( 0.000 0.000 -1.092) 1.092 3.193 ( 0.000 0.000 1.260) 1.260 3.641 ( 0.000 0.000 26.265) 26.265 4.249 ( 0.000 0.000 18.304) 18.304 5.056 ( 0.000 0.000 -0.369) 0.369 5.105 ( 0.000 0.000 3.391) 3.391 5.678 ( 0.000 0.000 -13.803) 13.803 6.242 ( 0.000 0.000 -0.898) 0.898 7.854 ( 0.000 0.000 -10.331) 10.331 8.247 ( 0.000 0.000 16.743) 16.743 9.228 ( 0.000 0.000 -26.802) 26.802 9.909 ( 0.000 0.000 5.617) 5.617 11.794 ( 0.000 0.000 6.793) 6.793 12.835 ( 0.000 0.000 -1.428) 1.428 13.709 ( 0.000 0.000 -2.804) 2.804 13.920 ( 0.000 0.000 -4.554) 4.554 15.214 ( 0.000 0.000 6.449) 6.449 16.402 ( 0.000 0.000 -3.406) 3.406 16.536 ( 0.000 0.000 5.522) 5.522 17.789 ( 0.000 0.000 -4.294) 4.294 20.237 ( 0.000 0.000 2.640) 2.640 20.917 ( 0.000 0.000 -2.878) 2.878 ======================= Grid point 70 (23/105) ======================= q-point: ( 0.12 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.494 ( 14.673 -4.643 10.364) 18.555 0.619 ( 13.221 -11.067 10.693) 20.288 1.093 ( 0.401 -15.571 26.784) 30.984 1.358 ( -0.537 3.390 -7.391) 8.149 1.554 ( 0.904 -1.294 -1.934) 2.496 1.803 ( -6.086 11.081 23.277) 26.488 1.884 ( 0.303 -1.427 -8.426) 8.551 2.218 ( -1.160 3.673 3.008) 4.888 2.242 ( 2.157 4.391 1.188) 5.035 2.297 ( -4.642 0.495 2.909) 5.500 2.377 ( 1.970 1.521 -1.293) 2.805 2.507 ( -2.235 -2.487 2.501) 4.175 2.781 ( -6.941 2.370 0.045) 7.335 2.828 ( 1.039 2.330 4.042) 4.779 3.225 ( 7.322 0.985 -1.346) 7.509 3.510 ( 2.664 -9.033 -9.850) 13.628 3.729 ( 4.236 -8.667 14.942) 17.785 4.240 ( -0.088 1.255 17.766) 17.811 5.000 ( -0.226 6.311 -0.499) 6.335 5.085 ( 1.686 3.209 3.050) 4.737 5.678 ( 0.138 -0.282 -11.582) 11.586 6.184 ( 1.419 7.599 -0.530) 7.749 7.956 ( -1.391 -12.737 -10.387) 16.494 8.209 ( -0.304 2.395 16.876) 17.047 9.223 ( -0.043 0.843 -27.235) 27.248 9.910 ( 0.351 0.740 4.683) 4.754 11.796 ( 0.254 0.031 6.979) 6.984 12.836 ( 0.018 -0.014 -1.296) 1.296 13.220 ( -69.531 34.135 76.276) 108.710 13.716 ( 0.711 -0.310 -2.866) 2.969 14.828 ( 56.273 81.298 31.326) 103.717 15.215 ( 0.140 0.962 6.730) 6.800 16.453 ( 1.323 -0.563 -2.068) 2.519 18.509 ( -11.836 -23.334 -24.324) 35.725 20.707 ( -12.004 -32.629 -18.043) 39.170 20.940 ( -2.029 -5.276 -3.822) 6.824 ======================= Grid point 71 (24/105) ======================= q-point: ( 0.25 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.739 ( 8.819 -9.374 3.838) 13.431 0.960 ( 12.145 -8.678 6.811) 16.407 1.281 ( -0.732 2.046 -6.646) 6.992 1.399 ( 6.947 -15.608 3.149) 17.372 1.610 ( 0.603 -4.251 4.666) 6.340 1.821 ( 2.105 -9.163 13.645) 16.571 1.901 ( 1.239 1.230 -3.943) 4.312 2.100 ( -3.524 7.382 2.972) 8.703 2.182 ( -1.496 3.412 0.248) 3.734 2.242 ( -0.252 0.917 3.587) 3.711 2.362 ( 2.967 3.422 -0.373) 4.544 2.531 ( -0.954 -3.174 5.001) 6.000 2.652 ( -7.291 2.922 0.825) 7.898 2.784 ( 0.381 3.930 3.479) 5.263 3.283 ( 8.977 4.057 -3.813) 10.564 3.510 ( -7.725 2.590 -10.448) 13.249 3.870 ( 0.035 -6.489 15.717) 17.003 4.199 ( -0.917 2.885 15.981) 16.265 4.848 ( -0.622 11.642 3.429) 12.152 5.059 ( 1.849 1.669 2.080) 3.245 5.697 ( -0.210 -1.923 -9.390) 9.587 6.061 ( 0.593 7.598 3.030) 8.202 8.153 ( -0.290 -5.830 4.465) 7.349 8.229 ( 0.876 -8.899 -2.188) 9.206 9.196 ( -0.458 1.997 -26.852) 26.930 9.880 ( -0.499 2.689 4.414) 5.193 11.798 ( 0.326 0.068 7.388) 7.395 12.222 ( -23.542 20.928 86.121) 91.701 12.838 ( 0.102 -0.020 -1.240) 1.245 13.732 ( 1.008 -0.445 -3.108) 3.298 14.626 ( 30.056 19.997 -1.709) 36.141 15.205 ( -0.279 0.372 5.414) 5.434 16.486 ( 1.867 -1.123 -2.252) 3.133 18.573 ( -8.979 -4.345 -16.142) 18.975 20.856 ( -3.707 -4.039 -5.805) 7.985 21.036 ( -11.299 -12.052 -6.677) 17.818 ======================= Grid point 72 (25/105) ======================= q-point: ( 0.38 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.954 ( 4.415 -6.682 -3.326) 8.672 1.141 ( 4.530 -0.434 -6.916) 8.279 1.292 ( 5.396 -4.735 4.310) 8.373 1.648 ( -1.381 -4.196 1.070) 4.545 1.741 ( -0.545 -2.834 4.476) 5.326 1.838 ( 0.318 3.088 1.419) 3.413 1.903 ( 0.700 -2.328 0.152) 2.436 2.054 ( 1.589 -2.182 0.846) 2.829 2.138 ( 0.910 -2.077 3.741) 4.375 2.287 ( 3.198 -3.324 10.136) 11.136 2.338 ( 3.751 3.389 -0.852) 5.126 2.535 ( -5.214 2.233 1.475) 5.860 2.594 ( 0.775 -4.418 4.894) 6.639 2.723 ( -0.443 2.636 3.588) 4.474 3.186 ( -1.959 15.830 -13.730) 21.046 3.387 ( -3.831 -0.947 -5.394) 6.684 4.010 ( 0.090 -10.629 15.567) 18.849 4.142 ( -0.949 2.214 13.631) 13.842 4.617 ( -0.790 14.634 10.165) 17.835 5.071 ( 1.138 -0.598 0.826) 1.528 5.727 ( -0.440 -1.935 -8.281) 8.516 5.969 ( 0.510 4.191 7.517) 8.621 8.186 ( 0.403 -0.840 11.877) 11.914 8.413 ( 0.351 -8.742 -12.352) 15.136 9.156 ( -0.458 1.905 -25.776) 25.850 9.827 ( -0.616 2.403 4.403) 5.053 11.800 ( 0.174 0.094 7.953) 7.955 11.855 ( -6.980 6.996 70.129) 70.822 12.839 ( 0.065 -0.010 -1.156) 1.158 13.749 ( 0.702 -0.318 -3.385) 3.472 14.666 ( 12.942 5.928 -7.397) 16.042 15.197 ( -0.206 0.218 4.535) 4.545 16.524 ( 1.508 -0.874 -2.374) 2.945 18.527 ( -4.950 -0.595 -13.636) 14.519 20.863 ( -1.164 -0.690 -2.750) 3.065 21.069 ( -7.006 -5.246 -3.836) 9.556 ======================= Grid point 73 (26/105) ======================= q-point: (-0.50 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 136 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.036 ( 0.000 -0.000 -9.237) 9.237 1.148 ( 0.000 0.000 -7.542) 7.542 1.487 ( 0.000 0.000 2.987) 2.987 1.542 ( 0.000 -0.000 7.079) 7.079 1.685 ( 0.000 0.000 6.102) 6.102 1.824 ( 0.000 -0.000 -3.887) 3.887 2.006 ( 0.000 0.000 10.491) 10.491 2.054 ( 0.000 0.000 -2.270) 2.270 2.236 ( 0.000 -0.000 -1.585) 1.585 2.270 ( 0.000 0.000 7.407) 7.407 2.407 ( 0.000 -0.000 3.214) 3.214 2.472 ( 0.000 -0.000 5.686) 5.686 2.661 ( 0.000 -0.000 -3.188) 3.188 2.731 ( 0.000 -0.000 8.785) 8.785 2.937 ( 0.000 0.000 -16.271) 16.271 3.385 ( 0.000 0.000 -4.520) 4.520 4.117 ( 0.000 0.000 12.454) 12.454 4.148 ( 0.000 -0.000 8.221) 8.221 4.441 ( 0.000 -0.000 17.647) 17.647 5.086 ( 0.000 -0.000 0.110) 0.110 5.742 ( 0.000 -0.000 -8.021) 8.021 5.938 ( 0.000 -0.000 9.751) 9.751 8.196 ( 0.000 -0.000 11.539) 11.539 8.489 ( 0.000 -0.000 -12.675) 12.675 9.136 ( 0.000 -0.000 -25.196) 25.196 9.802 ( 0.000 -0.000 4.238) 4.238 11.765 ( 0.000 -0.000 64.223) 64.223 11.802 ( 0.000 -0.000 8.938) 8.938 12.840 ( 0.000 0.000 -1.128) 1.128 13.756 ( 0.000 -0.000 -3.511) 3.511 14.693 ( 0.000 -0.000 -8.651) 8.651 15.194 ( 0.000 -0.000 4.194) 4.194 16.540 ( 0.000 -0.000 -2.426) 2.426 18.502 ( 0.000 -0.000 -12.986) 12.986 20.861 ( 0.000 -0.000 -1.954) 1.954 21.071 ( 0.000 -0.000 -3.018) 3.018 ======================= Grid point 79 (27/105) ======================= q-point: ( 0.12 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 3.36e-05 3.36e-05 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.598 ( 9.133 0.000 17.691) 19.910 0.784 ( 18.341 0.000 12.735) 22.329 0.990 ( 14.576 0.000 18.427) 23.495 1.379 ( -1.577 -0.000 -3.385) 3.735 1.552 ( 0.256 0.000 -3.076) 3.087 1.783 ( -13.654 -0.000 32.214) 34.988 1.866 ( 0.449 0.000 -8.250) 8.263 2.204 ( -3.929 -0.000 4.937) 6.310 2.224 ( -2.406 -0.000 -1.136) 2.661 2.388 ( 2.426 0.000 -0.122) 2.429 2.397 ( 1.262 0.000 1.816) 2.212 2.460 ( 0.605 0.000 -2.921) 2.983 2.728 ( -8.508 -0.000 -1.891) 8.716 2.860 ( 1.243 0.000 4.423) 4.594 3.157 ( -2.953 -0.000 1.040) 3.131 3.554 ( 4.838 0.000 4.804) 6.818 3.770 ( 12.247 0.000 -0.402) 12.254 4.251 ( 0.165 0.000 17.997) 17.997 5.054 ( 0.101 0.000 -0.451) 0.462 5.147 ( 3.235 0.000 3.717) 4.928 5.683 ( 0.471 0.000 -14.299) 14.307 6.287 ( 2.148 0.000 -4.567) 5.047 7.790 ( -5.210 -0.000 -9.426) 10.770 8.218 ( -1.607 -0.000 19.288) 19.355 9.233 ( 0.350 0.000 -27.174) 27.176 9.931 ( 1.842 0.000 5.950) 6.229 11.800 ( 0.461 0.000 7.317) 7.331 12.709 ( -56.756 -0.000 77.058) 95.704 12.839 ( -0.394 -0.000 -0.728) 0.828 13.725 ( 1.348 0.000 -2.999) 3.288 15.209 ( -0.418 -0.000 5.850) 5.865 16.190 ( -13.309 -0.000 -6.103) 14.642 16.650 ( 7.567 0.000 -5.190) 9.176 17.772 ( -1.414 -0.000 -4.601) 4.813 20.245 ( 0.687 0.000 2.767) 2.851 20.926 ( 1.087 0.000 -3.272) 3.448 ======================= Grid point 80 (28/105) ======================= q-point: ( 0.25 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 3.36e-05 3.36e-05 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.720 ( 9.771 -3.334 11.228) 15.253 0.962 ( 5.499 -8.219 16.312) 19.075 1.279 ( 8.650 -0.844 -4.009) 9.571 1.363 ( 9.809 -4.021 -0.088) 10.601 1.571 ( 0.637 -1.953 3.475) 4.037 1.727 ( 1.622 -3.965 22.736) 23.136 1.892 ( 0.781 -2.148 -5.917) 6.343 2.156 ( -3.309 2.529 0.971) 4.277 2.185 ( -4.759 0.879 3.880) 6.203 2.317 ( 2.708 6.558 1.913) 7.348 2.414 ( 1.121 -0.056 -1.932) 2.234 2.492 ( 0.848 -1.269 -0.375) 1.572 2.612 ( -7.193 1.618 -0.309) 7.379 2.851 ( 0.632 2.783 4.101) 4.996 3.211 ( -5.403 -8.723 -1.062) 10.315 3.559 ( 0.415 3.018 2.906) 4.210 3.845 ( 2.628 1.186 4.356) 5.223 4.231 ( -0.967 2.268 17.653) 17.824 4.996 ( -0.050 6.973 -0.103) 6.974 5.144 ( 3.132 4.322 3.422) 6.340 5.689 ( 0.890 -0.080 -11.978) 12.012 6.209 ( 0.217 8.934 -1.667) 9.091 7.884 ( -5.116 -16.616 -10.326) 20.221 8.198 ( -0.364 0.480 18.645) 18.655 9.225 ( 0.203 1.395 -27.252) 27.289 9.933 ( 1.709 2.539 6.043) 6.773 11.805 ( 0.460 0.125 7.816) 7.830 12.145 ( -28.343 7.551 78.870) 84.147 12.839 ( 0.150 0.008 -1.240) 1.249 13.742 ( 1.495 -0.073 -3.261) 3.588 15.202 ( -0.349 0.341 4.979) 5.003 15.555 ( 11.932 46.742 -4.316) 48.434 16.546 ( 7.089 5.912 -2.357) 9.527 18.178 ( -14.008 -27.631 -13.802) 33.915 20.452 ( -7.263 -20.299 -0.859) 21.576 20.949 ( 1.843 -0.951 -3.226) 3.834 ======================= Grid point 81 (29/105) ======================= q-point: ( 0.38 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 3.36e-05 3.36e-05 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.892 ( 4.750 -5.908 3.590) 8.388 1.181 ( 8.356 -7.474 4.413) 12.048 1.263 ( -0.974 -1.132 -3.911) 4.186 1.531 ( -2.982 -3.417 0.518) 4.565 1.689 ( 8.589 -6.056 6.206) 12.205 1.847 ( -1.611 -3.038 1.975) 3.966 1.923 ( -2.321 5.049 -0.425) 5.573 2.048 ( 6.396 -1.995 3.459) 7.540 2.165 ( -0.325 0.394 5.096) 5.122 2.287 ( 3.772 0.355 5.387) 6.586 2.426 ( 2.360 1.329 1.576) 3.133 2.517 ( -2.126 0.367 0.322) 2.182 2.548 ( 0.927 -1.691 1.043) 2.192 2.785 ( -0.241 5.044 3.282) 6.022 3.245 ( -10.156 -2.944 -6.115) 12.215 3.435 ( -0.020 10.253 -8.895) 13.574 3.874 ( -0.149 -5.049 18.783) 19.450 4.166 ( -1.864 2.846 16.256) 16.609 4.832 ( -0.784 12.268 3.263) 12.719 5.104 ( 1.861 3.025 2.163) 4.158 5.709 ( 1.296 -0.829 -8.773) 8.907 6.071 ( 0.187 7.329 3.373) 8.070 8.124 ( -4.020 -15.843 -7.628) 18.037 8.203 ( -1.101 -2.925 12.393) 12.781 9.195 ( 0.310 2.382 -26.696) 26.804 9.891 ( 1.438 4.293 5.842) 7.391 11.806 ( 0.209 0.274 8.484) 8.491 11.841 ( -10.919 3.915 68.176) 69.156 12.840 ( 0.105 0.037 -1.151) 1.157 13.757 ( 1.089 0.098 -3.562) 3.726 15.114 ( 13.016 25.679 -7.747) 29.813 15.199 ( -0.035 1.100 4.086) 4.231 16.553 ( 3.884 1.775 -2.726) 5.066 18.340 ( -10.508 -12.211 -13.177) 20.813 20.640 ( -9.351 -14.099 -0.971) 16.946 21.003 ( 3.001 -2.361 -3.121) 4.932 ======================= Grid point 82 (30/105) ======================= q-point: ( 0.50 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 3.36e-05 3.36e-05 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.996 ( 0.001 -3.292 -4.450) 5.535 1.211 ( 2.143 3.179 -8.443) 9.273 1.472 ( 9.557 -8.844 4.731) 13.854 1.515 ( -7.858 -2.976 3.856) 9.245 1.600 ( -9.045 8.833 4.246) 13.336 1.884 ( 1.244 -2.661 -0.094) 2.939 1.943 ( 1.122 -5.278 1.691) 5.655 2.098 ( 0.119 4.425 1.751) 4.760 2.200 ( 4.722 -2.250 4.118) 6.657 2.379 ( 2.748 3.720 9.238) 10.331 2.410 ( 2.657 -0.315 0.799) 2.793 2.491 ( 2.055 0.971 3.651) 4.301 2.653 ( 4.046 -4.345 -0.488) 5.957 2.711 ( -0.241 1.159 3.894) 4.070 3.018 ( -7.751 11.414 -13.916) 19.596 3.364 ( -1.673 -0.663 -3.805) 4.209 4.012 ( -0.050 -11.086 15.539) 19.088 4.116 ( -1.260 0.869 13.540) 13.626 4.595 ( -1.085 14.319 9.359) 17.141 5.091 ( 0.537 0.612 0.763) 1.116 5.741 ( 1.527 -0.936 -7.733) 7.938 5.977 ( 0.127 4.368 7.747) 8.895 8.197 ( 0.477 -0.313 12.994) 13.007 8.338 ( -6.006 -12.619 -10.693) 17.597 9.162 ( 0.735 2.051 -26.064) 26.155 9.842 ( 1.636 3.310 5.033) 6.242 11.737 ( -3.483 -0.581 63.016) 63.114 11.804 ( 0.051 0.244 8.404) 8.408 12.840 ( 0.036 0.061 -1.114) 1.117 13.761 ( 0.377 0.425 -3.714) 3.757 14.885 ( 6.414 16.945 -9.353) 20.390 15.193 ( -0.138 -0.021 3.950) 3.953 16.557 ( 1.303 1.475 -2.646) 3.298 18.409 ( -5.044 -7.815 -12.550) 15.621 20.730 ( -6.770 -8.551 -0.342) 10.912 21.090 ( 4.958 -2.750 -3.602) 6.717 ======================= Grid point 83 (31/105) ======================= q-point: (-0.38 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 3.36e-05 3.36e-05 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.978 ( -4.745 3.105 -10.107) 11.589 1.171 ( 1.932 4.428 -5.325) 7.191 1.330 ( -6.124 8.074 5.177) 11.380 1.554 ( -7.027 -8.339 2.036) 11.093 1.702 ( 6.017 -7.272 5.188) 10.771 1.909 ( 4.595 4.335 -2.224) 6.697 1.992 ( -0.540 3.586 9.211) 9.899 2.033 ( -1.527 -0.918 -3.786) 4.184 2.230 ( -4.805 8.292 0.614) 9.603 2.261 ( 1.868 0.737 9.479) 9.689 2.346 ( -2.220 6.012 0.891) 6.470 2.563 ( 6.112 -2.195 2.847) 7.091 2.651 ( 0.220 2.506 0.148) 2.520 2.709 ( -1.073 1.392 5.865) 6.123 2.989 ( 0.843 -8.580 -9.896) 13.125 3.390 ( 1.109 -3.980 -6.020) 7.302 4.114 ( -0.265 -1.573 12.369) 12.471 4.148 ( 0.031 0.938 8.362) 8.415 4.434 ( -0.477 -2.368 17.202) 17.370 5.081 ( -0.379 1.107 0.060) 1.171 5.764 ( 1.667 0.597 -8.678) 8.857 5.934 ( -0.286 0.557 9.639) 9.660 8.196 ( 0.037 0.629 11.617) 11.634 8.413 ( -5.218 -3.881 -10.723) 12.541 9.153 ( 1.061 0.220 -26.173) 26.195 9.828 ( 1.792 0.608 4.118) 4.532 11.778 ( 0.953 -6.502 64.752) 65.085 11.800 ( -0.106 0.057 9.169) 9.170 12.839 ( -0.019 0.067 -1.128) 1.130 13.752 ( -0.252 0.734 -3.601) 3.684 14.663 ( -2.095 13.717 -8.720) 16.388 15.195 ( 0.047 -0.230 4.207) 4.214 16.534 ( -0.435 1.719 -2.341) 2.937 18.497 ( -0.328 -6.588 -12.841) 14.436 20.786 ( -3.682 -5.667 -0.577) 6.782 21.196 ( 7.266 -1.568 -5.178) 9.058 ======================= Grid point 84 (32/105) ======================= q-point: (-0.25 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 3.36e-05 3.36e-05 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.800 ( -6.664 9.521 -2.934) 11.986 1.064 ( -1.534 11.227 2.358) 11.574 1.224 ( -1.546 -1.710 -6.788) 7.168 1.597 ( -1.757 0.351 0.107) 1.795 1.690 ( -3.126 17.008 5.967) 18.293 1.840 ( -0.197 -2.557 -0.047) 2.565 1.951 ( 3.516 1.391 3.174) 4.937 2.033 ( -2.171 0.641 6.454) 6.839 2.149 ( 1.379 -3.415 3.653) 5.188 2.244 ( -0.993 3.431 0.435) 3.598 2.286 ( -0.486 -2.447 -0.277) 2.510 2.597 ( 0.567 3.521 6.428) 7.351 2.680 ( 6.159 -3.328 1.780) 7.224 2.727 ( -0.033 -2.771 2.416) 3.676 3.073 ( -7.237 -6.023 -4.164) 10.295 3.525 ( 4.587 -6.249 -11.177) 13.602 4.011 ( 0.115 9.972 15.178) 18.162 4.155 ( 0.212 -3.150 13.507) 13.871 4.628 ( 0.242 -15.243 10.340) 18.420 5.049 ( -0.650 1.569 0.836) 1.893 5.751 ( 1.088 2.888 -10.465) 10.911 5.960 ( -0.271 -4.022 7.416) 8.441 8.181 ( -0.046 0.987 11.476) 11.519 8.350 ( -3.170 5.558 -10.155) 12.002 9.175 ( 0.741 -1.407 -27.015) 27.062 9.856 ( 1.222 -1.595 3.344) 3.902 11.796 ( -0.128 0.098 7.418) 7.419 12.014 ( 5.381 -19.895 79.588) 82.213 12.838 ( -0.041 0.069 -1.194) 1.197 13.735 ( -0.441 0.831 -3.307) 3.438 14.385 ( -9.071 12.278 -6.835) 16.726 15.201 ( 0.105 -0.387 4.966) 4.982 16.498 ( -0.630 1.749 -2.144) 2.838 18.607 ( 1.925 -5.184 -14.167) 15.208 20.834 ( -1.281 -3.474 -1.754) 4.097 21.287 ( 7.532 1.467 -9.349) 12.095 ======================= Grid point 85 (33/105) ======================= q-point: (-0.12 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 3.36e-05 3.36e-05 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.566 ( -0.000 12.478 3.139) 12.866 0.808 ( -0.000 16.879 5.979) 17.907 1.285 ( 0.000 -5.250 -11.037) 12.222 1.359 ( -0.000 16.587 16.297) 23.254 1.582 ( -0.000 2.477 1.019) 2.679 1.793 ( -0.000 9.062 16.014) 18.400 1.884 ( 0.000 -1.841 -4.305) 4.682 2.132 ( 0.000 -4.336 2.034) 4.790 2.218 ( 0.000 -2.609 -1.347) 2.936 2.251 ( 0.000 -6.127 3.588) 7.100 2.328 ( 0.000 -2.566 -3.366) 4.233 2.555 ( -0.000 2.156 6.080) 6.451 2.773 ( 0.000 -3.182 3.912) 5.043 2.787 ( 0.000 -3.477 0.282) 3.488 3.095 ( 0.000 -4.162 -1.570) 4.449 3.604 ( -0.000 0.808 -6.193) 6.246 3.876 ( -0.000 7.991 11.334) 13.867 4.208 ( 0.000 -2.768 15.980) 16.218 4.856 ( 0.000 -11.529 3.262) 11.981 5.036 ( 0.000 -1.028 2.008) 2.256 5.705 ( -0.000 2.886 -11.263) 11.627 6.052 ( 0.000 -7.171 3.507) 7.983 8.177 ( 0.000 -0.741 14.086) 14.106 8.178 ( -0.000 12.491 -9.992) 15.996 9.205 ( 0.000 -1.515 -27.623) 27.664 9.892 ( 0.000 -1.623 3.075) 3.478 11.794 ( -0.000 0.018 7.039) 7.039 12.650 ( 0.000 -56.188 107.188) 121.022 12.837 ( -0.000 0.063 -1.299) 1.301 13.719 ( -0.000 0.641 -3.033) 3.100 14.104 ( -0.000 11.254 -5.656) 12.595 15.209 ( 0.000 -0.413 5.838) 5.852 16.467 ( -0.000 1.532 -2.145) 2.636 18.681 ( 0.000 -1.049 -17.422) 17.454 20.866 ( 0.000 -1.011 -3.985) 4.112 21.256 ( -0.000 10.779 -18.156) 21.115 ======================= Grid point 88 (34/105) ======================= q-point: ( 0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.855 ( 13.113 0.000 10.467) 16.779 0.880 ( 0.882 0.000 17.283) 17.305 1.293 ( -6.015 -0.000 -0.113) 6.016 1.447 ( 4.332 0.000 -5.288) 6.836 1.597 ( 8.409 0.000 20.674) 22.318 1.783 ( 15.259 0.000 14.736) 21.213 1.873 ( -0.170 -0.000 -6.043) 6.045 2.133 ( -2.702 -0.000 3.713) 4.592 2.142 ( -4.981 -0.000 -0.245) 4.987 2.386 ( -3.008 -0.000 -2.658) 4.014 2.418 ( 0.779 0.000 -5.899) 5.950 2.500 ( 2.696 0.000 -0.560) 2.753 2.556 ( -3.387 -0.000 0.705) 3.460 2.877 ( 0.079 0.000 4.737) 4.738 3.081 ( -3.377 -0.000 0.489) 3.412 3.572 ( -1.127 -0.000 9.997) 10.060 3.868 ( -2.281 -0.000 2.406) 3.316 4.238 ( -1.783 -0.000 18.366) 18.452 5.063 ( 0.621 0.000 -0.118) 0.632 5.225 ( 3.251 0.000 3.994) 5.150 5.698 ( 0.803 0.000 -15.850) 15.870 6.291 ( -1.618 -0.000 -3.420) 3.783 7.657 ( -5.877 -0.000 -7.609) 9.614 8.201 ( 0.063 0.000 21.521) 21.521 9.239 ( 0.100 0.000 -27.761) 27.761 9.981 ( 2.338 0.000 6.985) 7.366 11.811 ( 0.413 0.000 8.424) 8.434 11.931 ( -18.352 -0.000 71.172) 73.500 12.841 ( 0.159 0.000 -1.177) 1.188 13.760 ( 1.547 0.000 -3.598) 3.916 15.198 ( -0.489 -0.000 4.428) 4.455 15.911 ( -11.194 -0.000 -11.672) 16.172 16.794 ( 5.046 0.000 -7.229) 8.816 17.734 ( -1.835 -0.000 -5.280) 5.589 20.266 ( 1.100 0.000 3.083) 3.274 20.962 ( 1.910 0.000 -3.715) 4.177 ======================= Grid point 89 (35/105) ======================= q-point: ( 0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.882 ( 3.332 -1.126 8.466) 9.167 1.102 ( 8.925 -9.999 7.549) 15.382 1.222 ( -4.530 -0.552 -0.567) 4.599 1.487 ( -0.556 -1.702 -2.797) 3.321 1.682 ( 3.840 -3.311 21.315) 21.909 1.832 ( -0.992 2.429 -2.569) 3.671 1.943 ( -4.496 1.770 0.452) 4.853 2.122 ( 3.021 -1.478 3.821) 5.090 2.129 ( 5.309 -2.281 4.601) 7.387 2.356 ( 4.946 1.640 -1.098) 5.325 2.435 ( 0.728 -0.899 -4.440) 4.588 2.526 ( 2.356 0.733 0.518) 2.521 2.550 ( 2.359 -0.403 -0.589) 2.465 2.853 ( -0.340 2.771 4.124) 4.980 3.085 ( -4.969 -4.062 -1.467) 6.583 3.518 ( -5.025 3.796 -2.047) 6.622 3.825 ( -2.879 -0.423 15.660) 15.928 4.190 ( -2.462 2.451 19.156) 19.469 4.999 ( 0.310 8.163 0.329) 8.175 5.204 ( 1.992 5.388 3.362) 6.656 5.714 ( 1.189 -0.698 -13.781) 13.849 6.194 ( -1.340 7.403 0.095) 7.524 7.755 ( -5.560 -16.875 -8.006) 19.488 8.201 ( 0.528 0.270 20.929) 20.938 9.228 ( 0.042 1.281 -27.714) 27.743 9.977 ( 1.973 3.263 7.351) 8.281 11.766 ( -9.055 1.293 63.990) 64.640 11.813 ( 0.230 0.207 8.868) 8.873 12.842 ( 0.111 0.045 -1.110) 1.117 13.773 ( 1.147 0.235 -3.964) 4.134 15.193 ( -0.350 0.038 3.688) 3.705 15.615 ( -2.301 20.491 -12.345) 24.033 16.707 ( 6.088 9.979 -4.499) 12.525 17.941 ( -7.373 -20.178 -9.223) 23.379 20.365 ( -1.622 -9.771 2.528) 10.222 20.998 ( 2.251 -1.826 -3.720) 4.716 ======================= Grid point 90 (36/105) ======================= q-point: ( 0.50 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.946 ( 0.567 -3.095 0.834) 3.255 1.203 ( -3.444 -3.911 -0.130) 5.213 1.391 ( 7.533 -8.572 1.521) 11.513 1.483 ( 2.164 -0.234 -0.870) 2.344 1.654 ( -8.672 8.645 1.576) 12.346 1.811 ( -0.134 -4.437 11.458) 12.288 1.870 ( -2.089 -2.596 -4.686) 5.750 2.147 ( 0.049 -0.230 7.875) 7.878 2.218 ( 0.792 -1.594 5.143) 5.442 2.437 ( 5.081 0.238 -0.374) 5.100 2.449 ( 1.371 1.173 2.160) 2.815 2.548 ( 4.783 1.002 1.488) 5.108 2.647 ( 9.486 -3.517 -0.230) 10.119 2.782 ( 0.622 5.659 1.818) 5.976 3.052 ( -5.806 1.995 -6.567) 8.989 3.349 ( -7.946 4.683 -6.168) 11.096 3.861 ( -0.725 -6.378 20.966) 21.927 4.125 ( -1.634 2.194 16.711) 16.934 4.818 ( -0.428 13.338 2.751) 13.625 5.133 ( 0.713 4.048 2.021) 4.580 5.744 ( 1.572 -1.036 -10.191) 10.363 6.068 ( -0.374 6.456 4.637) 7.958 7.999 ( -5.276 -18.628 -8.408) 21.108 8.204 ( 0.460 0.057 17.981) 17.987 9.202 ( 0.185 1.936 -27.269) 27.339 9.929 ( 1.582 4.578 6.796) 8.346 11.687 ( -3.730 -0.232 59.813) 59.930 11.810 ( 0.070 0.350 8.803) 8.810 12.842 ( 0.047 0.090 -1.085) 1.089 13.776 ( 0.545 0.621 -4.154) 4.236 15.190 ( -0.111 0.041 3.258) 3.260 15.279 ( 2.822 20.859 -11.872) 24.166 16.636 ( 2.977 5.688 -3.533) 7.327 18.150 ( -6.032 -15.205 -10.798) 19.601 20.505 ( -3.311 -10.357 1.970) 11.050 21.075 ( 2.860 -4.063 -3.927) 6.334 ======================= Grid point 91 (37/105) ======================= q-point: (-0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.973 ( -1.356 0.129 -7.210) 7.337 1.253 ( 1.593 -2.118 -2.373) 3.557 1.380 ( -3.032 1.916 4.192) 5.517 1.415 ( -5.895 8.107 1.436) 10.126 1.684 ( 8.090 -4.930 2.130) 9.711 1.860 ( -3.279 -8.476 -0.412) 9.098 1.959 ( 0.520 -5.646 -0.634) 5.705 2.100 ( 0.861 5.983 1.301) 6.183 2.239 ( -1.970 0.335 15.421) 15.550 2.392 ( 0.526 7.511 4.132) 8.589 2.425 ( -0.242 3.843 0.074) 3.852 2.595 ( 3.761 -0.920 0.023) 3.872 2.701 ( 0.367 3.107 -0.197) 3.135 2.745 ( 1.888 4.228 0.645) 4.675 2.949 ( 0.845 2.089 -5.721) 6.149 3.294 ( -3.310 -5.868 -4.215) 7.947 4.009 ( -0.109 -11.661 15.316) 19.250 4.094 ( -0.586 -0.005 13.440) 13.452 4.576 ( -0.492 14.513 8.470) 16.810 5.096 ( 0.007 1.338 0.651) 1.488 5.778 ( 1.257 -0.895 -8.814) 8.948 5.975 ( -0.252 4.419 8.456) 9.544 8.204 ( 0.021 -1.316 11.364) 11.440 8.217 ( -3.320 -11.526 -5.552) 13.217 9.176 ( 0.318 1.426 -26.870) 26.910 9.877 ( 1.063 3.194 5.412) 6.374 11.691 ( -0.907 -3.542 60.299) 60.409 11.804 ( -0.020 0.367 8.403) 8.412 12.841 ( 0.005 0.106 -1.094) 1.099 13.766 ( 0.067 0.970 -4.041) 4.156 14.967 ( 1.485 20.705 -10.745) 23.374 15.192 ( -0.036 -0.192 3.569) 3.574 16.577 ( 0.435 3.749 -2.774) 4.684 18.326 ( -2.032 -12.038 -11.635) 16.864 20.630 ( -2.140 -8.724 1.290) 9.075 21.187 ( 2.706 -5.374 -4.784) 7.687 ======================= Grid point 92 (38/105) ======================= q-point: (-0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.902 ( -0.000 6.589 -9.534) 11.590 1.224 ( -0.000 3.648 -0.936) 3.766 1.239 ( -0.000 9.715 0.443) 9.725 1.458 ( 0.000 -10.343 2.298) 10.595 1.779 ( 0.000 -4.157 3.240) 5.270 1.975 ( -0.000 11.048 8.386) 13.870 2.000 ( -0.000 5.554 2.353) 6.031 2.001 ( 0.000 -6.961 -6.725) 9.679 2.129 ( -0.000 3.099 -1.855) 3.612 2.293 ( -0.000 3.836 15.124) 15.602 2.331 ( -0.000 6.544 -1.868) 6.805 2.650 ( 0.000 -0.622 0.745) 0.971 2.670 ( -0.000 1.473 2.913) 3.264 2.693 ( 0.000 -1.053 1.043) 1.482 2.966 ( 0.000 -2.700 -2.256) 3.518 3.415 ( 0.000 -8.928 -8.381) 12.246 4.110 ( 0.000 -2.156 12.252) 12.440 4.149 ( -0.000 1.296 8.509) 8.607 4.427 ( 0.000 -3.348 16.753) 17.084 5.075 ( -0.000 1.534 0.013) 1.534 5.789 ( -0.000 0.742 -9.579) 9.608 5.929 ( -0.000 0.579 9.683) 9.700 8.197 ( -0.000 0.869 11.774) 11.806 8.341 ( 0.000 -4.297 -8.980) 9.955 9.166 ( 0.000 -0.083 -26.886) 26.886 9.853 ( -0.000 0.508 3.956) 3.989 11.792 ( 0.000 -9.834 66.880) 67.599 11.798 ( -0.000 0.268 7.838) 7.843 12.839 ( -0.000 0.097 -1.132) 1.136 13.749 ( -0.000 1.076 -3.697) 3.850 14.633 ( -0.000 20.071 -8.796) 21.914 15.196 ( 0.000 -0.325 4.220) 4.233 16.528 ( -0.000 2.378 -2.258) 3.279 18.493 ( 0.000 -9.217 -12.699) 15.691 20.744 ( 0.000 -6.440 0.070) 6.440 21.290 ( 0.000 -4.393 -6.635) 7.957 ======================= Grid point 97 (39/105) ======================= q-point: ( 0.38 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.895 ( 0.477 0.000 8.008) 8.022 1.093 ( 0.277 0.000 4.678) 4.687 1.201 ( 5.962 0.000 2.780) 6.578 1.458 ( 0.331 0.000 1.725) 1.757 1.694 ( 2.310 0.000 26.547) 26.648 1.840 ( -3.127 -0.000 -2.376) 3.927 1.872 ( -9.421 -0.000 -0.492) 9.434 2.068 ( -2.870 -0.000 1.230) 3.123 2.179 ( 1.710 0.000 0.606) 1.814 2.437 ( 0.800 0.000 -7.580) 7.622 2.477 ( 9.328 0.000 1.934) 9.526 2.568 ( 3.109 0.000 -0.736) 3.195 2.618 ( 13.916 0.000 -3.271) 14.295 2.863 ( -1.172 -0.000 4.900) 5.038 3.021 ( -1.780 -0.000 -0.093) 1.782 3.466 ( -10.320 -0.000 -3.816) 11.003 3.782 ( -3.028 -0.000 20.558) 20.780 4.180 ( -2.750 -0.000 21.185) 21.363 5.079 ( 0.708 0.000 0.856) 1.111 5.276 ( 1.308 0.000 3.678) 3.904 5.715 ( 0.681 0.000 -17.792) 17.805 6.240 ( -2.334 -0.000 -0.543) 2.396 7.554 ( -3.079 -0.000 -6.207) 6.929 8.210 ( 0.534 0.000 23.507) 23.513 9.238 ( -0.105 -0.000 -28.096) 28.096 10.025 ( 1.488 0.000 8.408) 8.539 11.695 ( -5.255 -0.000 60.137) 60.366 11.817 ( 0.119 0.000 9.301) 9.301 12.844 ( 0.077 0.000 -1.070) 1.073 13.787 ( 0.836 0.000 -4.381) 4.460 15.190 ( -0.269 -0.000 3.054) 3.066 15.711 ( -6.421 -0.000 -14.653) 15.998 16.874 ( 2.252 0.000 -7.290) 7.630 17.698 ( -1.181 -0.000 -5.876) 5.994 20.289 ( 0.871 0.000 3.414) 3.524 21.001 ( 1.424 0.000 -3.867) 4.121 ======================= Grid point 98 (40/105) ======================= q-point: ( 0.50 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.912 ( 0.250 -1.557 3.536) 3.872 1.091 ( -3.201 -3.498 3.967) 6.182 1.344 ( 7.220 -6.271 1.156) 9.633 1.500 ( 1.799 -2.190 -1.141) 3.056 1.693 ( -4.703 5.727 2.023) 7.682 1.749 ( 0.023 -2.756 19.723) 19.914 1.817 ( -4.507 -0.036 -1.343) 4.703 2.086 ( -1.077 -4.793 7.603) 9.052 2.188 ( -0.848 -0.608 -0.464) 1.142 2.447 ( 0.382 -0.321 -6.542) 6.561 2.512 ( 1.812 1.568 2.732) 3.634 2.599 ( 2.369 0.080 -0.250) 2.384 2.784 ( 9.352 3.624 0.876) 10.068 2.878 ( 10.433 0.326 -1.096) 10.496 3.013 ( -0.950 -0.820 -1.822) 2.212 3.289 ( -15.463 3.076 -6.410) 17.019 3.781 ( -0.798 -2.573 24.300) 24.449 4.141 ( -1.433 1.582 20.508) 20.619 5.006 ( 0.255 9.052 0.848) 9.095 5.230 ( 0.437 5.840 2.956) 6.560 5.736 ( 0.588 -1.427 -15.523) 15.600 6.165 ( -0.881 5.622 1.967) 6.021 7.667 ( -2.076 -15.045 -6.409) 16.484 8.213 ( 0.334 0.259 22.528) 22.532 9.228 ( -0.047 1.104 -27.970) 27.992 10.010 ( 0.805 3.242 8.452) 9.088 11.653 ( -2.101 0.085 57.671) 57.709 11.815 ( 0.032 0.241 9.362) 9.365 12.844 ( 0.031 0.066 -1.059) 1.061 13.790 ( 0.372 0.429 -4.580) 4.615 15.188 ( -0.118 -0.048 2.754) 2.757 15.557 ( -1.789 11.686 -14.681) 18.849 16.797 ( 1.972 9.008 -5.641) 10.809 17.837 ( -2.223 -15.078 -7.889) 17.162 20.349 ( -0.179 -6.071 3.246) 6.886 21.037 ( 0.993 -2.774 -3.939) 4.919 ======================= Grid point 99 (41/105) ======================= q-point: (-0.38 -0.62 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.946 ( 0.000 -2.211 -1.399) 2.616 1.153 ( 0.000 -6.117 3.511) 7.053 1.453 ( -0.000 1.555 -2.539) 2.977 1.523 ( -0.000 9.825 1.087) 9.885 1.608 ( 0.000 -11.738 0.369) 11.744 1.760 ( -0.000 2.047 0.675) 2.156 1.852 ( 0.000 -6.977 4.752) 8.442 2.173 ( -0.000 1.918 -1.667) 2.541 2.178 ( 0.000 -5.589 20.460) 21.210 2.451 ( -0.000 0.313 -3.792) 3.805 2.485 ( -0.000 3.270 3.470) 4.768 2.610 ( -0.000 0.185 -0.274) 0.330 2.751 ( -0.000 3.413 2.158) 4.038 2.891 ( -0.000 7.737 -5.592) 9.546 3.040 ( -0.000 6.347 -1.962) 6.644 3.148 ( 0.000 -6.491 -4.736) 8.035 3.852 ( 0.000 -6.907 21.264) 22.358 4.105 ( -0.000 1.662 16.959) 17.041 4.813 ( -0.000 13.896 2.549) 14.128 5.140 ( -0.000 4.365 1.874) 4.750 5.765 ( 0.000 -1.475 -11.263) 11.359 6.062 ( -0.000 6.078 5.539) 8.224 7.936 ( 0.000 -17.811 -7.168) 19.199 8.210 ( -0.000 0.197 18.746) 18.747 9.204 ( -0.000 1.701 -27.503) 27.555 9.948 ( -0.000 4.433 7.258) 8.504 11.648 ( 0.000 -1.059 57.441) 57.450 11.810 ( -0.000 0.385 8.992) 9.000 12.843 ( -0.000 0.107 -1.070) 1.075 13.782 ( -0.000 0.827 -4.439) 4.515 15.189 ( 0.000 -0.126 2.974) 2.977 15.303 ( -0.000 18.217 -13.161) 22.474 16.670 ( -0.000 7.185 -3.914) 8.182 18.082 ( 0.000 -15.649 -9.974) 18.557 20.471 ( 0.000 -8.828 2.594) 9.201 21.110 ( 0.000 -5.138 -4.237) 6.660 ======================= Grid point 108 (42/105) ======================= q-point: (-0.50 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.900 ( 0.000 0.000 4.291) 4.291 1.042 ( 0.000 0.000 4.137) 4.137 1.347 ( 0.000 0.000 0.896) 0.896 1.469 ( -0.000 -0.000 3.360) 3.360 1.724 ( 0.000 0.000 29.189) 29.189 1.734 ( 0.000 0.000 -3.000) 3.000 1.775 ( -0.000 -0.000 1.815) 1.815 2.033 ( 0.000 0.000 -1.403) 1.403 2.180 ( 0.000 0.000 -0.226) 0.226 2.446 ( 0.000 0.000 -7.815) 7.815 2.536 ( 0.000 0.000 2.579) 2.579 2.611 ( 0.000 0.000 -0.648) 0.648 2.843 ( 0.000 0.000 4.971) 4.971 3.003 ( 0.000 0.000 -0.387) 0.387 3.058 ( 0.000 0.000 -8.165) 8.165 3.139 ( -0.000 -0.000 -4.201) 4.201 3.756 ( 0.000 0.000 26.000) 26.000 4.145 ( 0.000 0.000 22.074) 22.074 5.088 ( 0.000 0.000 1.487) 1.487 5.289 ( 0.000 0.000 3.340) 3.340 5.724 ( 0.000 0.000 -18.792) 18.792 6.211 ( 0.000 0.000 0.781) 0.781 7.521 ( 0.000 0.000 -5.737) 5.737 8.217 ( 0.000 0.000 24.431) 24.431 9.237 ( 0.000 0.000 -28.189) 28.189 10.043 ( 0.000 0.000 9.124) 9.124 11.642 ( 0.000 0.000 57.021) 57.021 11.818 ( 0.000 0.000 9.591) 9.591 12.845 ( 0.000 0.000 -1.050) 1.050 13.796 ( 0.000 0.000 -4.758) 4.758 15.187 ( 0.000 0.000 2.503) 2.503 15.637 ( 0.000 0.000 -15.654) 15.654 16.898 ( 0.000 0.000 -7.236) 7.236 17.685 ( 0.000 0.000 -6.101) 6.101 20.300 ( 0.000 0.000 3.555) 3.555 21.018 ( 0.000 0.000 -3.905) 3.905 ======================= Grid point 138 (43/105) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.522 ( 0.000 0.000 10.269) 10.269 0.944 ( 0.000 0.000 20.201) 20.201 1.217 ( 0.000 0.000 -11.058) 11.058 1.407 ( 0.000 0.000 -4.960) 4.960 1.435 ( 0.000 0.000 13.760) 13.760 1.711 ( 0.000 0.000 -4.981) 4.981 2.226 ( 0.000 0.000 -0.680) 0.680 2.296 ( 0.000 0.000 -3.334) 3.334 2.401 ( 0.000 0.000 -0.807) 0.807 2.418 ( 0.000 0.000 5.082) 5.082 2.419 ( 0.000 0.000 4.390) 4.390 2.444 ( 0.000 0.000 5.247) 5.247 2.927 ( 0.000 0.000 7.626) 7.626 2.947 ( 0.000 0.000 5.150) 5.150 3.152 ( 0.000 0.000 -1.421) 1.421 3.217 ( 0.000 0.000 0.786) 0.786 4.427 ( 0.000 0.000 46.549) 46.549 4.711 ( 0.000 0.000 22.577) 22.577 5.042 ( 0.000 0.000 -0.945) 0.945 5.188 ( 0.000 0.000 3.879) 3.879 5.356 ( 0.000 0.000 -14.682) 14.682 6.250 ( 0.000 0.000 2.855) 2.855 7.561 ( 0.000 0.000 -16.561) 16.561 8.553 ( 0.000 0.000 -36.891) 36.891 8.671 ( 0.000 0.000 21.776) 21.776 9.931 ( 0.000 0.000 -3.238) 3.238 11.989 ( 0.000 0.000 11.113) 11.113 12.785 ( 0.000 0.000 -3.522) 3.522 13.633 ( 0.000 0.000 -3.979) 3.979 13.790 ( 0.000 0.000 -7.239) 7.239 15.402 ( 0.000 0.000 10.852) 10.852 16.301 ( 0.000 0.000 -6.278) 6.278 16.697 ( 0.000 0.000 9.545) 9.545 17.656 ( 0.000 0.000 -8.173) 8.173 20.317 ( 0.000 0.000 4.774) 4.774 20.831 ( 0.000 0.000 -5.099) 5.099 ======================= Grid point 139 (44/105) ======================= q-point: ( 0.12 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.666 ( 17.008 -2.188 5.908) 18.137 0.927 ( 2.541 1.026 16.411) 16.639 1.168 ( 1.770 5.386 -9.316) 10.906 1.427 ( -4.893 -6.723 0.267) 8.320 1.567 ( 3.846 -8.331 7.476) 11.836 1.735 ( 1.300 -1.960 -4.934) 5.466 2.042 ( -2.679 17.701 2.216) 18.039 2.253 ( -3.152 1.188 2.153) 3.998 2.285 ( -1.287 0.406 -1.167) 1.784 2.349 ( 2.191 6.994 5.309) 9.050 2.438 ( 2.832 2.333 3.865) 5.329 2.549 ( -3.030 -5.630 0.237) 6.398 2.854 ( -9.264 -0.189 6.823) 11.507 2.927 ( 0.678 2.795 4.847) 5.635 3.190 ( 7.932 3.278 -1.797) 8.768 3.333 ( -0.895 -7.468 -4.852) 8.951 4.445 ( 0.660 -1.937 45.161) 45.207 4.679 ( -0.063 4.050 20.924) 21.312 4.982 ( -0.052 4.813 -0.451) 4.834 5.157 ( 1.912 4.588 3.156) 5.887 5.427 ( 0.018 -6.420 -10.949) 12.692 6.229 ( 0.629 2.155 5.702) 6.127 7.665 ( -1.240 -12.432 -16.443) 20.651 8.547 ( 0.053 0.771 -36.418) 36.426 8.634 ( 0.461 4.183 21.434) 21.843 9.920 ( 0.869 2.151 -3.709) 4.375 11.996 ( 0.923 -0.192 11.470) 11.509 12.788 ( 0.188 -0.215 -3.354) 3.366 13.637 ( 0.563 -0.083 -3.949) 3.990 13.770 ( -9.830 -3.575 0.759) 10.488 15.378 ( -0.718 4.122 11.113) 11.875 15.680 ( -3.220 64.776 32.808) 72.682 16.413 ( 1.926 2.785 0.052) 3.386 18.000 ( -5.288 -20.497 -22.488) 30.883 20.520 ( -1.992 -19.483 -2.077) 19.694 20.852 ( -0.275 -2.795 -4.766) 5.532 ======================= Grid point 140 (45/105) ======================= q-point: ( 0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.823 ( 10.360 2.415 1.077) 10.693 1.011 ( 3.951 -0.662 1.835) 4.406 1.185 ( 11.299 -4.002 -1.647) 12.099 1.477 ( -4.180 -5.492 1.720) 7.113 1.716 ( -0.546 -4.635 0.178) 4.671 1.778 ( 2.196 -1.437 2.413) 3.565 1.867 ( 2.864 1.974 -5.783) 6.748 2.164 ( -5.265 3.769 1.784) 6.716 2.253 ( 0.505 2.778 -0.312) 2.840 2.270 ( 1.064 4.205 4.901) 6.545 2.430 ( 5.197 3.016 2.737) 6.603 2.589 ( -2.956 -2.196 -0.781) 3.764 2.774 ( -7.188 -1.787 7.560) 10.583 2.882 ( 0.545 1.986 5.891) 6.240 3.187 ( 6.303 9.451 -4.508) 12.222 3.317 ( -7.522 0.883 -7.222) 10.465 4.499 ( 0.513 -3.278 41.831) 41.962 4.579 ( -0.660 7.092 17.418) 18.818 4.921 ( -0.329 2.672 4.700) 5.417 5.106 ( 2.079 3.745 1.742) 4.624 5.524 ( 0.144 -5.025 -6.603) 8.299 6.217 ( 0.911 0.152 12.229) 12.264 7.887 ( -0.661 -14.368 -16.747) 22.076 8.530 ( 0.056 1.298 -35.765) 35.788 8.570 ( 1.312 4.275 20.043) 20.535 9.878 ( 0.622 3.857 -4.436) 5.911 12.012 ( 1.232 -0.220 12.327) 12.390 12.795 ( 0.223 -0.261 -2.966) 2.986 13.624 ( -8.946 0.846 16.750) 19.008 13.674 ( -7.752 -0.867 13.689) 15.755 14.768 ( 11.867 41.769 24.118) 49.670 15.363 ( -1.504 1.614 9.103) 9.366 16.428 ( 1.686 -0.794 -2.545) 3.154 18.126 ( -6.443 -5.861 -24.779) 26.265 20.741 ( -3.195 -9.895 -3.679) 11.029 20.916 ( -2.624 -6.498 -4.955) 8.582 ======================= Grid point 141 (46/105) ======================= q-point: ( 0.38 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.862 ( 6.171 3.162 -4.994) 8.545 1.023 ( 0.085 0.075 -2.003) 2.007 1.423 ( 10.246 -5.313 5.228) 12.670 1.554 ( 1.175 -5.624 -6.048) 8.342 1.699 ( -3.047 -0.019 -8.246) 8.791 1.844 ( -2.133 4.568 -2.492) 5.624 1.914 ( 1.950 -8.443 3.175) 9.229 2.084 ( 0.289 1.940 3.343) 3.876 2.222 ( 0.221 0.162 3.715) 3.725 2.271 ( 6.373 -1.152 -1.989) 6.775 2.443 ( 3.642 2.947 1.355) 4.877 2.562 ( -3.896 -1.917 0.072) 4.342 2.698 ( -3.579 4.018 3.354) 6.341 2.934 ( 0.037 -2.119 4.161) 4.670 2.946 ( -5.837 13.124 -1.865) 14.484 3.271 ( -0.450 0.403 -6.009) 6.040 4.456 ( -0.954 5.383 14.728) 15.710 4.556 ( 0.091 -2.646 37.574) 37.667 4.872 ( -0.626 2.700 13.388) 13.672 5.084 ( 1.214 1.375 0.027) 1.835 5.592 ( 0.125 -2.917 -4.234) 5.143 6.237 ( 0.818 -0.873 17.644) 17.684 8.080 ( -0.080 -8.819 -17.186) 19.317 8.508 ( -0.164 1.110 -35.265) 35.283 8.532 ( 1.358 2.246 18.150) 18.339 9.820 ( 0.150 3.180 -4.851) 5.803 12.027 ( 0.830 -0.130 13.186) 13.213 12.800 ( 0.125 -0.155 -2.607) 2.615 13.425 ( -10.257 4.187 66.723) 67.637 13.667 ( 0.295 -0.153 -2.673) 2.693 14.477 ( 9.578 13.344 -7.086) 17.889 15.328 ( -0.994 0.889 7.377) 7.496 16.460 ( 1.187 -0.868 -3.059) 3.394 18.117 ( -3.968 -1.276 -24.568) 24.919 20.811 ( -1.108 -2.860 -1.610) 3.464 20.976 ( -3.269 -4.347 -4.558) 7.096 ======================= Grid point 142 (47/105) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.872 ( 0.000 -0.000 -5.131) 5.131 1.019 ( 0.000 0.000 -4.426) 4.426 1.551 ( 0.000 0.000 2.322) 2.322 1.598 ( -0.000 0.000 -4.398) 4.398 1.706 ( 0.000 0.000 -4.866) 4.866 1.738 ( 0.000 0.000 -0.866) 0.866 2.021 ( 0.000 0.000 0.633) 0.633 2.051 ( -0.000 -0.000 -1.499) 1.499 2.250 ( 0.000 -0.000 1.032) 1.032 2.369 ( 0.000 -0.000 1.904) 1.904 2.485 ( 0.000 0.000 5.218) 5.218 2.578 ( 0.000 -0.000 -4.189) 4.189 2.629 ( 0.000 -0.000 -10.529) 10.529 2.635 ( -0.000 0.000 6.742) 6.742 3.000 ( 0.000 -0.000 8.798) 8.798 3.266 ( 0.000 0.000 -6.533) 6.533 4.403 ( 0.000 0.000 13.225) 13.225 4.582 ( 0.000 -0.000 35.293) 35.293 4.840 ( 0.000 0.000 18.630) 18.630 5.080 ( 0.000 -0.000 -0.860) 0.860 5.617 ( 0.000 -0.000 -3.525) 3.525 6.250 ( 0.000 -0.000 19.563) 19.563 8.155 ( 0.000 -0.000 -17.280) 17.280 8.497 ( 0.000 -0.000 -34.999) 34.999 8.522 ( 0.000 -0.000 17.208) 17.208 9.792 ( 0.000 -0.000 -4.984) 4.984 12.033 ( 0.000 -0.000 13.545) 13.545 12.802 ( 0.000 0.000 -2.472) 2.472 13.329 ( 0.000 -0.000 74.842) 74.842 13.670 ( 0.000 -0.000 -3.283) 3.283 14.433 ( 0.000 -0.000 -15.453) 15.453 15.314 ( 0.000 -0.000 6.748) 6.748 16.475 ( 0.000 -0.000 -3.216) 3.216 18.103 ( 0.000 0.000 -24.391) 24.391 20.827 ( 0.000 -0.000 -0.889) 0.889 20.991 ( 0.000 -0.000 -4.113) 4.113 ======================= Grid point 148 (48/105) ======================= q-point: ( 0.12 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.900 ( 24.382 0.000 2.310) 24.491 0.990 ( 4.025 0.000 18.069) 18.512 1.247 ( 1.945 0.000 -8.735) 8.949 1.282 ( -6.140 -0.000 5.607) 8.315 1.555 ( 6.636 0.000 4.592) 8.070 1.736 ( 1.937 0.000 -4.059) 4.497 2.191 ( -2.741 -0.000 -0.942) 2.898 2.254 ( -3.148 -0.000 -0.772) 3.241 2.307 ( -7.015 -0.000 13.468) 15.186 2.332 ( -3.211 -0.000 -2.540) 4.094 2.450 ( 0.923 0.000 4.171) 4.272 2.473 ( 2.088 0.000 2.817) 3.506 2.738 ( -10.574 -0.000 3.757) 11.222 2.962 ( 1.003 0.000 4.756) 4.861 3.176 ( -3.341 -0.000 0.588) 3.392 3.391 ( 10.922 0.000 -6.744) 12.837 4.443 ( 1.374 0.000 45.967) 45.988 4.713 ( 0.000 0.000 22.750) 22.750 5.040 ( 0.132 0.000 -0.961) 0.970 5.235 ( 3.608 0.000 4.028) 5.408 5.355 ( -0.091 -0.000 -14.675) 14.675 6.266 ( 1.140 0.000 2.668) 2.901 7.520 ( -3.307 -0.000 -15.358) 15.710 8.553 ( 0.029 0.000 -36.944) 36.944 8.678 ( 0.850 0.000 22.878) 22.894 9.958 ( 2.326 0.000 -3.106) 3.880 12.010 ( 1.750 0.000 11.983) 12.110 12.789 ( 0.376 0.000 -3.338) 3.359 13.611 ( -13.572 -0.000 16.785) 21.586 13.647 ( 1.128 0.000 -3.840) 4.002 15.379 ( -1.892 -0.000 9.854) 10.034 16.102 ( -18.800 -0.000 -2.536) 18.971 16.614 ( -1.507 -0.000 2.603) 3.007 17.627 ( -2.401 -0.000 -9.062) 9.375 20.327 ( 0.906 0.000 4.851) 4.935 20.834 ( 0.530 0.000 -5.235) 5.262 ======================= Grid point 149 (49/105) ======================= q-point: ( 0.25 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.977 ( 5.798 4.979 10.759) 13.197 1.122 ( 10.302 3.491 -2.192) 11.097 1.261 ( 6.685 -2.883 3.630) 8.135 1.323 ( -1.240 -7.168 -1.000) 7.343 1.674 ( 6.333 -2.408 4.475) 8.120 1.777 ( 2.790 -1.870 -1.675) 3.753 1.993 ( -0.760 11.217 0.815) 11.273 2.160 ( -4.544 2.952 0.482) 5.440 2.255 ( -0.634 -0.869 -0.844) 1.367 2.385 ( -0.720 5.702 5.351) 7.853 2.464 ( -2.785 -5.550 -1.512) 6.391 2.518 ( 3.061 -4.071 7.953) 9.444 2.634 ( -8.419 -1.439 4.006) 9.434 2.943 ( 0.367 3.261 4.270) 5.385 3.182 ( -5.799 -4.615 -1.748) 7.614 3.414 ( 3.935 8.054 -7.904) 11.951 4.471 ( 1.446 -1.393 44.186) 44.232 4.672 ( -0.704 4.708 21.339) 21.864 4.986 ( 0.462 5.090 -0.244) 5.116 5.220 ( 3.177 5.711 2.978) 7.182 5.428 ( 0.137 -6.636 -10.909) 12.769 6.250 ( 0.995 2.300 6.146) 6.637 7.613 ( -3.327 -14.305 -15.004) 20.996 8.547 ( -0.041 0.784 -36.637) 36.645 8.660 ( 1.888 3.669 23.130) 23.496 9.960 ( 2.723 3.360 -3.153) 5.353 12.031 ( 1.912 0.165 12.922) 13.064 12.795 ( 0.408 -0.108 -3.032) 3.061 13.459 ( -14.309 -0.474 38.976) 41.522 13.661 ( 1.031 -0.066 -3.727) 3.868 15.345 ( -2.057 2.047 8.334) 8.824 15.527 ( -9.957 36.377 4.378) 37.968 16.494 ( 4.707 6.307 -1.575) 8.026 17.829 ( -8.391 -18.192 -18.279) 27.120 20.465 ( -2.118 -13.434 2.183) 13.774 20.859 ( 1.107 -1.864 -5.011) 5.460 ======================= Grid point 150 (50/105) ======================= q-point: ( 0.38 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.974 ( 3.594 2.964 3.304) 5.712 1.094 ( 3.585 5.076 -3.608) 7.186 1.402 ( 1.597 -7.312 8.295) 11.172 1.479 ( 5.265 -6.440 -4.568) 9.490 1.689 ( -0.856 2.509 -4.289) 5.042 1.842 ( 1.998 -1.712 2.698) 3.769 1.894 ( -2.569 4.824 -4.488) 7.072 2.112 ( 5.146 -0.847 3.507) 6.285 2.271 ( -1.634 3.955 2.455) 4.933 2.299 ( 3.203 -1.735 -0.190) 3.648 2.494 ( -0.563 -2.244 -2.064) 3.100 2.541 ( 1.002 2.928 1.403) 3.397 2.689 ( 0.713 -5.128 8.897) 10.294 2.886 ( -0.695 1.264 5.937) 6.110 3.092 ( -9.874 8.606 -6.609) 14.671 3.294 ( 0.994 5.128 -5.322) 7.457 4.514 ( 0.703 -2.147 41.471) 41.532 4.553 ( -1.573 7.236 17.835) 19.311 4.913 ( -0.406 3.886 5.353) 6.627 5.152 ( 1.723 5.095 1.700) 5.640 5.533 ( 0.618 -5.171 -6.934) 8.672 6.241 ( 1.059 0.222 12.884) 12.929 7.844 ( -3.235 -16.468 -15.633) 22.936 8.528 ( -0.085 1.397 -34.601) 34.629 8.614 ( 2.316 4.537 20.251) 20.882 9.912 ( 2.442 5.634 -3.519) 7.077 12.044 ( 1.388 0.517 13.742) 13.822 12.801 ( 0.293 -0.066 -2.638) 2.655 13.319 ( -11.003 -0.335 60.598) 61.590 13.670 ( 0.503 0.066 -3.863) 3.896 14.931 ( 2.794 27.872 -5.729) 28.591 15.322 ( -1.884 0.433 7.053) 7.313 16.483 ( 2.892 1.545 -3.297) 4.650 17.959 ( -7.559 -9.949 -22.095) 25.383 20.636 ( -4.634 -11.288 0.809) 12.229 20.917 ( 1.928 -3.025 -4.627) 5.855 ======================= Grid point 151 (51/105) ======================= q-point: ( 0.50 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.921 ( -1.088 5.402 -1.773) 5.789 1.074 ( 4.657 3.010 -4.254) 6.989 1.522 ( -0.275 -3.574 0.443) 3.612 1.599 ( -6.250 0.357 -2.352) 6.688 1.633 ( 3.691 -3.627 2.314) 5.669 1.751 ( -3.700 1.915 -5.584) 6.967 1.919 ( -1.101 -5.228 -2.125) 5.749 2.148 ( 1.435 5.261 1.655) 5.698 2.248 ( 3.742 -1.418 -0.154) 4.005 2.411 ( 2.166 -0.945 0.303) 2.382 2.510 ( 4.629 1.088 3.641) 5.989 2.563 ( 3.747 -3.603 -1.992) 5.567 2.653 ( -0.527 7.145 0.481) 7.180 2.775 ( -4.263 13.653 -4.125) 14.886 2.942 ( -0.938 -5.500 9.236) 10.791 3.260 ( -1.686 -0.205 -5.854) 6.095 4.432 ( -1.064 4.372 14.964) 15.626 4.560 ( 0.146 -2.475 37.566) 37.648 4.849 ( -1.257 2.481 14.099) 14.371 5.102 ( 0.316 2.519 -0.127) 2.542 5.606 ( 1.022 -2.457 -4.520) 5.245 6.252 ( 0.499 -0.090 17.893) 17.900 8.038 ( -3.323 -11.010 -16.164) 19.838 8.504 ( -0.059 1.281 -29.699) 29.727 8.567 ( 1.496 3.627 13.519) 14.077 9.847 ( 2.061 4.804 -4.281) 6.757 12.044 ( 0.543 0.811 13.961) 13.995 12.803 ( 0.155 0.042 -2.389) 2.395 13.255 ( -5.139 -3.665 72.057) 72.333 13.670 ( -0.120 0.186 -4.045) 4.052 14.615 ( 3.226 16.796 -14.759) 22.591 15.307 ( -0.800 -0.366 6.374) 6.435 16.486 ( 0.994 0.934 -3.491) 3.748 18.026 ( -3.734 -6.597 -23.277) 24.480 20.734 ( -4.017 -6.884 0.875) 8.018 20.995 ( 3.285 -2.702 -4.948) 6.525 ======================= Grid point 152 (52/105) ======================= q-point: (-0.38 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.798 ( -4.960 4.114 -5.617) 8.548 1.080 ( 4.456 3.362 -3.302) 6.486 1.411 ( -9.341 6.797 1.656) 11.670 1.551 ( -2.829 -3.143 -0.983) 4.341 1.736 ( 1.112 0.185 -10.009) 10.073 1.785 ( 2.992 -5.195 -0.226) 5.999 1.988 ( -0.968 -2.452 -0.218) 2.645 2.078 ( 1.258 3.534 0.904) 3.859 2.222 ( -7.308 5.492 -3.252) 9.703 2.296 ( -0.276 8.048 2.609) 8.465 2.426 ( -0.238 3.238 1.744) 3.686 2.627 ( 3.294 0.172 -0.100) 3.300 2.684 ( 3.337 -1.121 3.898) 5.253 2.802 ( 8.122 -10.105 -4.694) 13.788 2.965 ( -2.711 0.242 8.419) 8.848 3.258 ( -0.549 -1.374 -6.295) 6.466 4.403 ( 0.004 -1.517 13.568) 13.652 4.587 ( 0.346 0.212 35.465) 35.467 4.826 ( -0.991 -1.902 18.488) 18.612 5.072 ( -0.614 0.988 -1.154) 1.638 5.630 ( 0.909 0.930 -3.803) 4.019 6.247 ( -0.271 0.951 19.606) 19.631 8.116 ( -2.731 -2.386 -16.400) 16.797 8.490 ( -0.338 0.106 -19.880) 19.883 8.532 ( 0.564 1.797 2.183) 2.883 9.814 ( 1.526 1.448 -5.170) 5.582 12.031 ( -0.184 0.930 13.444) 13.477 12.803 ( 0.032 0.187 -2.398) 2.405 13.352 ( 1.669 -11.475 75.057) 75.947 13.662 ( -0.589 0.169 -3.779) 3.828 14.403 ( -2.136 10.778 -15.356) 18.882 15.316 ( 0.121 -1.203 6.841) 6.947 16.471 ( -0.310 1.344 -3.142) 3.432 18.102 ( -0.043 -5.176 -24.169) 24.717 20.783 ( -2.278 -3.585 0.494) 4.276 21.068 ( 4.578 -0.339 -6.298) 7.793 ======================= Grid point 153 (53/105) ======================= q-point: (-0.25 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.706 ( -5.794 0.155 -5.052) 7.689 1.051 ( 2.829 4.651 -1.300) 5.596 1.178 ( -8.989 8.364 0.083) 12.279 1.574 ( 1.840 0.435 -1.308) 2.299 1.746 ( 0.820 0.100 -7.721) 7.765 1.815 ( -3.258 3.061 -1.847) 4.837 1.872 ( -0.440 6.934 1.926) 7.210 2.115 ( 0.950 -4.871 4.418) 6.644 2.189 ( -1.123 -5.868 -2.092) 6.330 2.229 ( 0.528 0.138 1.593) 1.684 2.373 ( -1.788 3.097 1.444) 3.857 2.652 ( 2.770 1.478 0.521) 3.182 2.776 ( 1.965 -4.850 2.750) 5.911 2.915 ( 0.702 2.442 9.554) 9.886 2.993 ( -1.898 -7.639 -2.328) 8.209 3.320 ( 2.655 -4.982 -8.422) 10.138 4.470 ( 0.261 -5.967 14.512) 15.693 4.556 ( 0.047 3.281 38.227) 38.367 4.878 ( 0.068 -3.791 12.885) 13.431 5.058 ( -0.803 -0.434 -0.381) 0.989 5.596 ( 0.295 3.770 -4.381) 5.787 6.221 ( -0.431 1.320 17.471) 17.526 8.058 ( -1.168 6.481 -16.532) 17.795 8.494 ( -0.729 -1.552 -5.035) 5.319 8.528 ( 0.298 -0.600 -12.569) 12.587 9.831 ( 0.628 -1.730 -5.520) 5.819 12.012 ( -0.426 0.839 12.503) 12.539 12.798 ( -0.047 0.326 -2.660) 2.680 13.639 ( 1.858 -1.846 3.642) 4.486 13.715 ( 9.962 -19.999 60.290) 64.297 14.210 ( -12.200 1.762 -4.358) 13.075 15.345 ( 0.468 -1.811 8.255) 8.465 16.440 ( -0.509 1.671 -2.829) 3.325 18.183 ( 1.658 -3.023 -25.208) 25.442 20.801 ( -0.691 -0.462 -0.982) 1.287 21.086 ( 3.908 4.823 -8.604) 10.610 ======================= Grid point 154 (54/105) ======================= q-point: (-0.12 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.634 ( -0.000 3.960 2.267) 4.563 0.956 ( -0.000 6.976 8.562) 11.044 1.077 ( 0.000 -3.068 -7.718) 8.306 1.550 ( -0.000 4.779 -3.552) 5.954 1.698 ( -0.000 6.751 14.033) 15.572 1.764 ( -0.000 2.306 -5.263) 5.747 1.826 ( 0.000 -6.109 -6.043) 8.593 2.220 ( 0.000 -6.778 4.847) 8.333 2.264 ( 0.000 -3.072 -2.102) 3.722 2.295 ( -0.000 2.904 2.977) 4.159 2.322 ( 0.000 -7.820 2.945) 8.357 2.625 ( -0.000 3.080 -0.274) 3.092 2.863 ( 0.000 -4.389 4.056) 5.976 2.917 ( -0.000 0.239 9.128) 9.131 3.059 ( 0.000 -4.961 -1.678) 5.237 3.412 ( 0.000 -1.481 -8.713) 8.838 4.494 ( -0.000 3.975 42.144) 42.331 4.585 ( 0.000 -7.094 17.156) 18.565 4.926 ( 0.000 -2.335 4.706) 5.254 5.079 ( 0.000 -2.998 1.465) 3.337 5.524 ( -0.000 5.156 -6.481) 8.282 6.206 ( 0.000 -0.092 11.954) 11.955 7.890 ( -0.000 12.801 -16.644) 20.998 8.525 ( 0.000 -2.022 -24.787) 24.869 8.559 ( 0.000 -3.514 8.634) 9.322 9.874 ( 0.000 -2.818 -4.886) 5.641 11.997 ( -0.000 0.559 11.687) 11.700 12.792 ( -0.000 0.358 -3.062) 3.083 13.638 ( -0.000 0.321 -4.188) 4.201 13.940 ( -0.000 9.164 -9.384) 13.117 14.543 ( 0.000 -58.240 69.287) 90.512 15.380 ( 0.000 -2.090 10.123) 10.336 16.410 ( -0.000 1.445 -2.582) 2.958 18.205 ( -0.000 3.150 -26.050) 26.239 20.767 ( -0.000 5.820 -4.160) 7.154 20.974 ( -0.000 10.839 -8.626) 13.853 ======================= Grid point 157 (55/105) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.118 ( 7.174 0.000 12.883) 14.746 1.157 ( -4.825 -0.000 8.128) 9.452 1.265 ( -0.974 -0.000 -2.550) 2.730 1.307 ( 9.151 0.000 -4.359) 10.137 1.771 ( 0.746 0.000 -3.118) 3.206 1.810 ( 15.616 0.000 4.403) 16.225 2.127 ( -3.013 -0.000 0.165) 3.017 2.189 ( -2.749 -0.000 1.607) 3.185 2.211 ( -0.107 -0.000 9.592) 9.593 2.278 ( -1.186 -0.000 -6.390) 6.499 2.391 ( -7.184 -0.000 8.507) 11.135 2.503 ( 0.981 0.000 0.687) 1.198 2.584 ( -0.713 -0.000 1.696) 1.840 2.973 ( -0.227 -0.000 3.810) 3.817 3.092 ( -3.694 -0.000 0.611) 3.744 3.500 ( -1.262 -0.000 -7.653) 7.756 4.479 ( 1.632 0.000 44.785) 44.815 4.705 ( -0.800 -0.000 23.139) 23.153 5.057 ( 1.354 0.000 -0.601) 1.481 5.317 ( 3.130 0.000 3.997) 5.077 5.352 ( -0.236 -0.000 -14.684) 14.686 6.285 ( 0.336 0.000 3.515) 3.532 7.436 ( -3.699 -0.000 -12.776) 13.300 8.553 ( -0.095 -0.000 -36.941) 36.942 8.716 ( 2.442 0.000 25.209) 25.327 10.028 ( 3.651 0.000 -2.266) 4.297 12.055 ( 1.982 0.000 13.941) 14.082 12.799 ( 0.454 0.000 -2.817) 2.854 13.314 ( -11.186 -0.000 50.957) 52.170 13.672 ( 0.872 0.000 -3.852) 3.950 15.327 ( -2.545 -0.000 7.407) 7.832 15.638 ( -19.456 -0.000 -10.800) 22.253 16.642 ( 2.444 0.000 -5.848) 6.338 17.563 ( -3.045 -0.000 -10.985) 11.399 20.354 ( 1.435 0.000 5.066) 5.265 20.859 ( 1.508 0.000 -5.752) 5.947 ======================= Grid point 158 (56/105) ======================= q-point: ( 0.38 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.053 ( 0.213 3.898 7.667) 8.603 1.202 ( 0.516 3.827 -1.022) 3.994 1.291 ( 3.702 -7.898 8.444) 12.140 1.419 ( 1.307 -4.171 -2.071) 4.837 1.748 ( 0.613 3.157 -3.343) 4.639 1.872 ( -3.981 3.794 -0.118) 5.501 1.969 ( -2.205 8.783 -0.090) 9.056 2.180 ( 7.666 -1.848 2.254) 8.201 2.283 ( 2.977 -3.005 -2.417) 4.872 2.306 ( -0.097 3.328 4.463) 5.569 2.433 ( 1.485 -8.793 -1.963) 9.131 2.559 ( 1.500 -5.546 4.645) 7.388 2.588 ( 2.146 -0.796 6.297) 6.700 2.935 ( -1.081 3.761 3.134) 5.014 3.053 ( -4.927 0.567 -1.135) 5.088 3.398 ( -5.508 6.612 -6.421) 10.737 4.500 ( 1.091 -0.615 43.440) 43.458 4.648 ( -1.399 5.369 22.061) 22.748 5.003 ( 0.984 6.369 0.493) 6.463 5.276 ( 1.615 6.653 2.306) 7.224 5.433 ( 0.213 -7.156 -10.642) 12.826 6.266 ( 0.380 1.566 7.438) 7.611 7.533 ( -3.328 -14.527 -12.575) 19.500 8.545 ( -0.115 0.767 -36.439) 36.447 8.713 ( 2.624 3.631 25.169) 25.565 10.032 ( 3.355 4.241 -1.923) 5.739 12.070 ( 1.456 0.572 14.792) 14.875 12.804 ( 0.348 0.006 -2.478) 2.503 13.208 ( -7.907 -0.072 62.939) 63.433 13.678 ( 0.366 0.194 -4.131) 4.152 15.282 ( -7.229 13.209 -9.930) 18.037 15.307 ( -4.655 4.165 0.345) 6.255 16.591 ( 3.581 6.436 -5.592) 9.248 17.670 ( -5.483 -13.470 -16.079) 21.680 20.439 ( -0.328 -7.783 4.335) 8.915 20.895 ( 1.778 -2.194 -5.727) 6.385 ======================= Grid point 159 (57/105) ======================= q-point: ( 0.50 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.987 ( -1.560 4.095 3.553) 5.641 1.179 ( 3.863 2.205 -1.222) 4.612 1.459 ( -1.300 -1.962 -0.520) 2.410 1.480 ( 2.435 -9.030 4.357) 10.317 1.668 ( -5.000 5.754 -0.365) 7.632 1.741 ( -2.289 1.798 -5.698) 6.398 1.866 ( -2.036 1.070 -1.485) 2.738 2.187 ( -3.963 1.590 0.416) 4.290 2.324 ( 6.301 0.655 -1.294) 6.466 2.390 ( 3.293 -2.671 -1.903) 4.648 2.580 ( 10.147 -2.517 -0.444) 10.464 2.585 ( 2.922 1.658 3.454) 4.818 2.755 ( 3.862 -5.096 7.932) 10.188 2.833 ( -3.631 2.506 4.300) 6.161 2.927 ( -3.769 8.012 -3.369) 9.473 3.232 ( -6.742 3.075 -5.200) 9.053 4.516 ( -1.162 5.075 21.505) 22.127 4.527 ( 0.025 0.755 38.000) 38.007 4.907 ( -0.097 5.573 6.688) 8.706 5.175 ( 0.413 6.011 1.300) 6.164 5.549 ( 0.669 -5.814 -7.390) 9.427 6.259 ( 0.483 0.196 13.535) 13.545 7.765 ( -3.180 -16.492 -13.375) 21.470 8.527 ( -0.047 1.319 -34.737) 34.762 8.663 ( 1.830 5.282 21.956) 22.657 9.972 ( 2.433 6.553 -2.505) 7.426 12.068 ( 0.715 1.139 14.968) 15.029 12.806 ( 0.206 0.068 -2.224) 2.234 13.150 ( -4.566 -1.788 70.603) 70.773 13.674 ( -0.057 0.405 -4.496) 4.515 14.934 ( -1.342 17.976 -19.066) 26.238 15.287 ( -1.136 -0.561 5.438) 5.584 16.540 ( 1.996 3.871 -4.821) 6.497 17.822 ( -4.382 -11.797 -19.923) 23.565 20.565 ( -1.847 -8.536 3.517) 9.415 20.968 ( 2.104 -3.968 -5.789) 7.327 ======================= Grid point 160 (58/105) ======================= q-point: (-0.38 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.869 ( -2.179 7.702 -1.670) 8.177 1.201 ( 6.252 2.616 -2.388) 7.186 1.406 ( -8.527 3.392 -1.110) 9.243 1.485 ( -1.939 1.672 4.286) 4.993 1.694 ( 1.300 -6.390 -5.271) 8.384 1.761 ( 2.951 -2.154 -2.575) 4.469 1.880 ( -1.975 -6.498 -3.964) 7.864 2.115 ( -2.203 2.570 0.990) 3.526 2.336 ( 2.240 7.644 -6.218) 10.106 2.402 ( -1.493 3.382 -1.946) 4.178 2.508 ( -0.763 7.478 5.915) 9.565 2.672 ( 3.092 1.948 0.192) 3.659 2.715 ( 1.873 1.365 4.141) 4.745 2.827 ( 6.594 1.758 -2.739) 7.354 2.908 ( -1.278 -2.905 7.659) 8.291 3.185 ( -4.131 -4.962 -5.616) 8.557 4.415 ( -0.414 3.372 15.271) 15.644 4.560 ( -0.076 -2.813 37.588) 37.693 4.826 ( -0.571 3.330 14.966) 15.343 5.101 ( -0.167 3.218 -0.584) 3.275 5.627 ( 0.666 -2.645 -5.030) 5.722 6.258 ( 0.075 0.495 18.105) 18.112 7.969 ( -2.068 -11.367 -14.343) 18.418 8.504 ( 0.022 1.347 -29.944) 29.974 8.592 ( 0.622 4.603 14.396) 15.127 9.890 ( 1.261 5.410 -3.956) 6.819 12.051 ( 0.137 1.425 14.362) 14.434 12.806 ( 0.077 0.161 -2.171) 2.178 13.185 ( -1.424 -7.225 73.919) 74.285 13.665 ( -0.209 0.549 -4.668) 4.705 14.648 ( 0.354 17.083 -18.679) 25.315 15.294 ( -0.278 -1.214 5.798) 5.931 16.501 ( 0.328 2.532 -3.821) 4.595 17.966 ( -1.436 -9.770 -22.176) 24.275 20.673 ( -1.341 -6.828 2.701) 7.464 21.061 ( 1.884 -4.241 -6.534) 8.015 ======================= Grid point 161 (59/105) ======================= q-point: (-0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.726 ( -0.000 6.292 -5.431) 8.312 1.188 ( -0.000 6.072 -2.876) 6.718 1.239 ( -0.000 7.059 -0.402) 7.071 1.515 ( 0.000 -5.324 3.202) 6.212 1.761 ( 0.000 -1.606 -12.395) 12.499 1.805 ( 0.000 -0.898 -1.085) 1.408 2.017 ( 0.000 -3.854 -6.030) 7.156 2.071 ( -0.000 0.118 4.038) 4.040 2.107 ( -0.000 10.390 2.489) 10.684 2.300 ( -0.000 7.192 -0.939) 7.253 2.434 ( -0.000 3.737 0.626) 3.789 2.687 ( -0.000 0.562 2.487) 2.550 2.717 ( 0.000 -2.931 1.186) 3.162 2.907 ( 0.000 -2.782 -3.083) 4.153 2.914 ( 0.000 -2.057 9.746) 9.961 3.251 ( 0.000 -4.542 -6.652) 8.054 4.403 ( 0.000 -1.985 13.945) 14.086 4.592 ( -0.000 0.144 35.637) 35.637 4.812 ( 0.000 -2.608 18.350) 18.534 5.063 ( -0.000 1.391 -1.473) 2.026 5.643 ( -0.000 1.221 -4.119) 4.296 6.243 ( -0.000 1.330 19.666) 19.711 8.077 ( 0.000 -3.030 -15.443) 15.737 8.486 ( -0.000 0.707 -15.239) 15.256 8.539 ( -0.000 1.950 -2.438) 3.122 9.836 ( -0.000 1.865 -5.335) 5.651 12.028 ( -0.000 1.312 13.343) 13.408 12.803 ( -0.000 0.269 -2.328) 2.344 13.377 ( 0.000 -17.656 75.689) 77.721 13.653 ( -0.000 0.589 -4.592) 4.630 14.372 ( -0.000 16.378 -15.352) 22.448 15.318 ( 0.000 -1.704 6.934) 7.141 16.467 ( -0.000 1.872 -3.071) 3.596 18.101 ( 0.000 -7.257 -23.953) 25.028 20.756 ( 0.000 -4.129 1.284) 4.324 21.127 ( 0.000 -1.673 -7.904) 8.079 ======================= Grid point 166 (60/105) ======================= q-point: ( 0.38 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.072 ( -2.745 -0.000 8.530) 8.960 1.206 ( -3.397 -0.000 4.532) 5.663 1.285 ( 6.960 0.000 5.710) 9.002 1.412 ( 2.816 0.000 -2.695) 3.898 1.782 ( 0.904 0.000 -2.795) 2.937 1.821 ( -10.068 -0.000 -2.514) 10.377 2.094 ( -5.663 -0.000 1.024) 5.755 2.159 ( 1.777 0.000 3.112) 3.584 2.247 ( -2.146 -0.000 11.399) 11.599 2.279 ( 0.355 0.000 -6.527) 6.536 2.499 ( 20.190 0.000 -0.400) 20.194 2.547 ( 3.132 0.000 -0.998) 3.288 2.614 ( 2.718 0.000 4.624) 5.364 2.954 ( -1.349 -0.000 3.173) 3.448 3.024 ( -2.204 -0.000 0.622) 2.290 3.353 ( -11.391 -0.000 -5.302) 12.564 4.511 ( 1.221 0.000 44.856) 44.873 4.678 ( -1.488 -0.000 23.779) 23.825 5.095 ( 1.774 0.000 0.367) 1.811 5.346 ( -0.215 -0.000 -14.734) 14.736 5.360 ( 0.736 0.000 3.415) 3.494 6.282 ( -0.409 -0.000 5.363) 5.379 7.373 ( -1.862 -0.000 -10.617) 10.779 8.550 ( -0.137 -0.000 -36.818) 36.818 8.773 ( 2.291 0.000 27.539) 27.634 10.105 ( 2.869 0.000 -0.716) 2.957 12.090 ( 1.038 0.000 15.728) 15.762 12.808 ( 0.263 0.000 -2.280) 2.295 13.138 ( -4.802 -0.000 67.971) 68.141 13.682 ( 0.071 0.000 -4.463) 4.463 15.278 ( -1.660 -0.000 5.001) 5.270 15.297 ( -10.609 -0.000 -22.431) 24.814 16.689 ( 1.506 0.000 -9.040) 9.165 17.505 ( -1.913 -0.000 -12.612) 12.756 20.385 ( 1.125 0.000 5.314) 5.432 20.892 ( 1.273 0.000 -6.110) 6.241 ======================= Grid point 167 (61/105) ======================= q-point: ( 0.50 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.023 ( -1.433 2.571 7.064) 7.652 1.195 ( -0.688 -1.979 5.286) 5.686 1.386 ( 2.509 -4.100 2.845) 5.585 1.455 ( 3.065 -1.648 -2.509) 4.290 1.677 ( -7.316 4.345 -1.561) 8.651 1.782 ( 1.915 1.965 -1.877) 3.325 1.904 ( -3.783 8.003 0.430) 8.862 2.168 ( -1.654 0.771 -1.068) 2.115 2.309 ( 0.654 -3.278 -4.366) 5.498 2.373 ( 0.240 -8.110 3.768) 8.946 2.613 ( 2.075 -5.154 4.136) 6.926 2.622 ( 1.403 -1.048 7.219) 7.428 2.743 ( 18.345 0.793 -2.281) 18.503 2.906 ( -1.176 4.222 1.988) 4.813 2.980 ( -1.245 2.961 -0.770) 3.303 3.180 ( -13.222 2.908 -4.027) 14.124 4.520 ( 0.640 0.166 43.960) 43.965 4.617 ( -1.071 5.359 22.205) 22.868 5.023 ( 0.648 7.715 1.250) 7.843 5.295 ( 0.250 7.037 2.345) 7.422 5.436 ( 0.032 -7.891 -11.012) 13.547 6.269 ( -0.025 0.685 8.589) 8.616 7.480 ( -1.250 -13.455 -10.866) 17.340 8.543 ( -0.074 0.713 -36.415) 36.422 8.760 ( 1.251 3.883 26.919) 27.227 10.091 ( 1.543 4.579 -0.653) 4.876 12.091 ( 0.459 0.790 15.989) 16.015 12.809 ( 0.129 0.046 -2.146) 2.151 13.099 ( -2.263 -0.076 71.761) 71.797 13.679 ( -0.064 0.278 -4.789) 4.797 15.128 ( -3.917 9.377 -24.615) 26.631 15.267 ( -0.802 -0.431 4.461) 4.553 16.645 ( 1.202 5.591 -7.851) 9.713 17.589 ( -1.805 -10.676 -15.503) 18.910 20.440 ( 0.131 -5.226 5.039) 7.260 20.926 ( 0.834 -2.720 -6.142) 6.769 ======================= Grid point 168 (62/105) ======================= q-point: (-0.38 -0.62 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.959 ( -0.000 4.477 3.153) 5.476 1.238 ( 0.000 -2.292 3.936) 4.555 1.409 ( -0.000 2.239 -1.619) 2.763 1.541 ( -0.000 5.793 0.928) 5.867 1.570 ( 0.000 -8.505 -3.068) 9.042 1.779 ( -0.000 0.871 0.344) 0.936 1.797 ( -0.000 0.530 -4.233) 4.266 2.137 ( -0.000 1.687 -1.109) 2.019 2.370 ( 0.000 -3.241 -3.576) 4.826 2.432 ( -0.000 0.703 -5.058) 5.106 2.622 ( -0.000 3.419 6.976) 7.769 2.724 ( 0.000 -0.374 9.324) 9.331 2.796 ( -0.000 5.262 1.944) 5.610 2.817 ( 0.000 -0.022 2.102) 2.102 2.990 ( -0.000 6.166 -2.754) 6.753 3.030 ( 0.000 -6.058 -5.755) 8.355 4.501 ( -0.000 6.980 18.331) 19.615 4.527 ( 0.000 -0.929 41.214) 41.225 4.907 ( -0.000 6.387 7.543) 9.884 5.178 ( -0.000 6.299 1.102) 6.395 5.557 ( 0.000 -6.228 -7.671) 9.881 6.263 ( -0.000 0.159 13.824) 13.825 7.726 ( 0.000 -15.980 -12.302) 20.167 8.526 ( -0.000 1.247 -34.998) 35.020 8.685 ( -0.000 5.700 22.937) 23.635 10.002 ( -0.000 6.765 -1.989) 7.051 12.076 ( -0.000 1.360 15.415) 15.475 12.809 ( -0.000 0.105 -2.093) 2.096 13.101 ( 0.000 -2.221 73.128) 73.161 13.672 ( -0.000 0.499 -4.873) 4.898 14.913 ( -0.000 14.533 -22.865) 27.093 15.274 ( 0.000 -0.923 4.819) 4.907 16.563 ( -0.000 4.699 -5.540) 7.265 17.772 ( 0.000 -12.182 -19.143) 22.691 20.546 ( 0.000 -7.404 4.228) 8.526 20.994 ( 0.000 -4.630 -6.284) 7.805 ======================= Grid point 177 (63/105) ======================= q-point: (-0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 89 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.040 ( 0.000 0.000 8.787) 8.787 1.160 ( 0.000 0.000 6.666) 6.666 1.375 ( 0.000 0.000 1.526) 1.526 1.458 ( 0.000 0.000 -1.835) 1.835 1.670 ( 0.000 0.000 -2.790) 2.790 1.807 ( 0.000 0.000 0.383) 0.383 2.003 ( -0.000 -0.000 -0.802) 0.802 2.172 ( 0.000 0.000 -0.555) 0.555 2.228 ( 0.000 0.000 11.900) 11.900 2.281 ( 0.000 0.000 -7.052) 7.052 2.597 ( 0.000 0.000 -0.444) 0.444 2.621 ( 0.000 0.000 5.799) 5.799 2.922 ( 0.000 0.000 -3.701) 3.701 2.931 ( 0.000 0.000 3.165) 3.165 3.000 ( 0.000 0.000 0.162) 0.162 3.069 ( -0.000 -0.000 -2.344) 2.344 4.528 ( 0.000 0.000 45.724) 45.724 4.656 ( 0.000 0.000 23.594) 23.594 5.118 ( 0.000 0.000 1.015) 1.015 5.343 ( 0.000 0.000 -14.761) 14.761 5.364 ( 0.000 0.000 2.961) 2.961 6.276 ( 0.000 0.000 6.278) 6.278 7.353 ( 0.000 0.000 -9.851) 9.851 8.548 ( 0.000 0.000 -36.742) 36.742 8.801 ( 0.000 0.000 28.574) 28.574 10.139 ( 0.000 0.000 0.135) 0.135 12.101 ( 0.000 0.000 16.417) 16.417 12.811 ( 0.000 0.000 -2.144) 2.144 13.087 ( 0.000 0.000 72.652) 72.652 13.681 ( 0.000 0.000 -4.919) 4.919 15.178 ( 0.000 0.000 -26.789) 26.789 15.259 ( 0.000 0.000 4.047) 4.047 16.706 ( 0.000 0.000 -9.883) 9.883 17.483 ( 0.000 0.000 -13.204) 13.204 20.398 ( 0.000 0.000 5.426) 5.426 20.907 ( 0.000 0.000 -6.213) 6.213 ======================= Grid point 207 (64/105) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.677 ( 0.000 0.000 4.581) 4.581 0.968 ( 0.000 0.000 -11.337) 11.337 1.321 ( 0.000 0.000 14.831) 14.831 1.384 ( 0.000 0.000 3.081) 3.081 1.589 ( 0.000 0.000 2.147) 2.147 1.616 ( 0.000 0.000 -4.738) 4.738 2.211 ( 0.000 0.000 -0.954) 0.954 2.219 ( 0.000 0.000 -2.942) 2.942 2.416 ( 0.000 0.000 1.563) 1.563 2.481 ( 0.000 0.000 -0.476) 0.476 2.496 ( 0.000 0.000 2.639) 2.639 2.499 ( 0.000 0.000 2.579) 2.579 3.040 ( 0.000 0.000 3.446) 3.446 3.094 ( 0.000 0.000 6.577) 6.577 3.123 ( 0.000 0.000 -1.324) 1.324 3.220 ( 0.000 0.000 -0.594) 0.594 5.019 ( 0.000 0.000 -1.062) 1.062 5.094 ( 0.000 0.000 12.212) 12.212 5.106 ( 0.000 0.000 -7.606) 7.606 5.248 ( 0.000 0.000 1.465) 1.465 5.518 ( 0.000 0.000 53.648) 53.648 6.414 ( 0.000 0.000 13.185) 13.185 7.181 ( 0.000 0.000 -18.995) 18.995 7.679 ( 0.000 0.000 -45.483) 45.483 9.121 ( 0.000 0.000 20.152) 20.152 9.785 ( 0.000 0.000 -10.324) 10.324 12.243 ( 0.000 0.000 12.399) 12.399 12.678 ( 0.000 0.000 -6.848) 6.848 13.560 ( 0.000 0.000 -2.387) 2.387 13.640 ( 0.000 0.000 -6.239) 6.239 15.653 ( 0.000 0.000 12.472) 12.472 16.136 ( 0.000 0.000 -9.308) 9.308 16.929 ( 0.000 0.000 12.137) 12.137 17.450 ( 0.000 0.000 -11.149) 11.149 20.433 ( 0.000 0.000 6.122) 6.122 20.708 ( 0.000 0.000 -6.343) 6.343 ======================= Grid point 208 (65/105) ======================= q-point: ( 0.12 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.739 ( 9.907 0.977 1.785) 10.114 0.974 ( 4.331 1.211 -9.014) 10.074 1.256 ( 0.628 6.249 13.946) 15.295 1.425 ( 0.843 -4.048 2.890) 5.045 1.629 ( 0.804 -1.618 -2.665) 3.219 1.652 ( 2.774 -2.702 -4.005) 5.571 2.118 ( -2.537 6.838 5.832) 9.339 2.254 ( -2.245 -0.144 -0.150) 2.255 2.292 ( -3.446 4.233 0.740) 5.508 2.443 ( 1.837 5.367 2.919) 6.380 2.478 ( -0.526 2.713 -0.861) 2.894 2.520 ( 1.317 -0.589 -1.461) 2.053 2.986 ( -7.336 1.697 4.613) 8.831 3.019 ( -0.881 2.241 3.462) 4.217 3.158 ( 5.843 3.799 -1.020) 7.044 3.244 ( -2.168 -0.927 -4.110) 4.738 4.985 ( -0.603 0.271 3.139) 3.208 5.031 ( 0.838 6.766 10.777) 12.752 5.190 ( 0.365 3.852 -1.166) 4.041 5.239 ( 1.471 -7.297 -5.885) 9.490 5.528 ( 0.461 -1.016 53.230) 53.242 6.460 ( 0.646 -5.071 16.057) 16.851 7.284 ( -0.501 -11.613 -19.334) 22.559 7.678 ( 0.102 0.196 -45.227) 45.228 9.085 ( 0.999 4.728 20.319) 20.886 9.764 ( 1.046 3.289 -10.780) 11.319 12.257 ( 1.585 -0.583 12.655) 12.767 12.686 ( 0.567 -0.602 -6.493) 6.546 13.570 ( 1.335 -0.185 -1.877) 2.310 13.682 ( 3.157 -2.865 -6.090) 7.434 15.621 ( -1.936 2.580 11.756) 12.190 16.004 ( -6.463 15.307 -1.290) 16.666 16.629 ( -2.560 19.122 20.610) 28.231 17.549 ( -3.765 -7.190 -20.857) 22.381 20.542 ( -0.289 -11.147 3.158) 11.589 20.743 ( -0.096 -3.920 -5.416) 6.686 ======================= Grid point 209 (66/105) ======================= q-point: ( 0.25 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.798 ( 9.081 4.909 -0.040) 10.323 1.038 ( 6.615 1.858 -5.366) 8.718 1.207 ( 4.365 -0.238 7.163) 8.392 1.510 ( 0.687 -4.156 1.416) 4.444 1.622 ( 0.920 4.177 -4.755) 6.396 1.729 ( 3.779 -2.041 -4.980) 6.577 1.987 ( -2.352 3.099 10.874) 11.549 2.192 ( -2.964 0.597 1.273) 3.281 2.234 ( -2.646 2.037 -0.784) 3.430 2.375 ( 2.737 6.398 4.417) 8.243 2.436 ( 2.583 2.392 -2.424) 4.274 2.536 ( -1.641 -1.313 -3.985) 4.505 2.884 ( -5.049 2.663 4.177) 7.073 2.973 ( -0.360 1.629 1.872) 2.508 3.108 ( 0.569 9.015 -2.687) 9.424 3.180 ( -3.382 1.762 -5.725) 6.878 4.862 ( -0.645 9.853 9.479) 13.688 5.052 ( 0.004 -3.244 6.294) 7.081 5.112 ( 1.787 3.864 0.863) 4.344 5.374 ( 0.029 -6.176 -0.694) 6.215 5.566 ( 0.751 -2.932 47.042) 47.139 6.576 ( 1.036 -7.093 20.846) 22.043 7.495 ( -0.233 -13.151 -20.298) 24.187 7.676 ( 0.207 0.284 -44.379) 44.380 9.006 ( 1.846 6.252 20.168) 21.195 9.705 ( 1.256 5.164 -11.589) 12.750 12.291 ( 2.200 -0.808 13.313) 13.518 12.706 ( 0.726 -0.803 -5.640) 5.743 13.592 ( 1.861 -0.239 -0.622) 1.977 13.799 ( 5.420 -5.403 -6.427) 9.994 15.460 ( -7.884 23.123 24.757) 34.781 15.581 ( -5.646 8.315 12.050) 15.691 16.461 ( 0.493 3.136 9.895) 10.392 17.558 ( -5.040 -1.228 -28.660) 29.126 20.711 ( -1.264 -9.006 0.455) 9.106 20.820 ( -0.945 -5.692 -4.115) 7.087 ======================= Grid point 210 (67/105) ======================= q-point: ( 0.38 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.816 ( 7.298 3.275 1.576) 8.152 1.006 ( -0.011 4.168 -1.370) 4.388 1.356 ( 7.472 -5.482 -5.388) 10.720 1.512 ( -0.575 2.762 -8.641) 9.090 1.602 ( 1.485 -0.766 5.895) 6.127 1.770 ( 0.008 0.930 -3.379) 3.505 1.974 ( -1.096 -3.269 2.489) 4.252 2.120 ( 0.018 4.770 -2.297) 5.294 2.238 ( 2.872 0.935 3.009) 4.264 2.342 ( 2.503 -1.834 4.346) 5.340 2.430 ( 2.689 2.666 -1.806) 4.195 2.527 ( -4.802 -2.660 -3.082) 6.296 2.775 ( -3.006 5.307 4.217) 7.416 2.894 ( -4.623 9.464 2.457) 10.816 2.991 ( 0.217 -1.314 -2.865) 3.160 3.134 ( -0.538 1.768 -6.708) 6.958 4.715 ( -0.696 6.347 10.316) 12.132 5.029 ( 0.757 2.883 -3.442) 4.553 5.156 ( -0.126 -3.691 11.961) 12.518 5.436 ( -0.110 -1.990 13.423) 13.570 5.629 ( 0.500 -3.131 33.688) 33.837 6.688 ( 0.794 -4.686 23.984) 24.450 7.657 ( -0.382 -3.414 -35.799) 35.964 7.689 ( 0.593 -4.287 -28.857) 29.180 8.937 ( 1.540 4.151 19.362) 19.861 9.637 ( 0.783 3.991 -12.077) 12.743 12.325 ( 1.544 -0.572 14.025) 14.122 12.724 ( 0.448 -0.524 -4.797) 4.846 13.613 ( 1.262 -0.115 0.619) 1.410 13.965 ( 5.613 -6.473 -10.190) 13.313 14.972 ( -7.878 19.103 43.759) 48.392 15.484 ( -2.293 2.158 6.502) 7.224 16.451 ( 0.548 -0.016 5.054) 5.084 17.514 ( -3.210 0.220 -31.808) 31.970 20.801 ( -0.689 -3.744 0.517) 3.842 20.888 ( -1.488 -3.849 -3.549) 5.443 ======================= Grid point 211 (68/105) ======================= q-point: (-0.50 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 136 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.842 ( 0.000 -0.000 2.042) 2.042 0.955 ( 0.000 0.000 -1.966) 1.966 1.445 ( -0.000 0.000 -7.005) 7.005 1.496 ( 0.000 -0.000 -7.737) 7.737 1.633 ( 0.000 0.000 0.543) 0.543 1.730 ( 0.000 -0.000 -1.802) 1.802 2.029 ( 0.000 0.000 0.218) 0.218 2.054 ( 0.000 -0.000 1.321) 1.321 2.249 ( 0.000 0.000 0.349) 0.349 2.371 ( 0.000 -0.000 -1.997) 1.997 2.499 ( 0.000 -0.000 -2.294) 2.294 2.504 ( -0.000 0.000 -2.286) 2.286 2.655 ( 0.000 0.000 9.419) 9.419 2.779 ( 0.000 -0.000 7.263) 7.263 3.014 ( 0.000 -0.000 -5.023) 5.023 3.114 ( 0.000 0.000 -7.747) 7.747 4.657 ( 0.000 0.000 10.881) 10.881 5.009 ( 0.000 -0.000 -4.517) 4.517 5.187 ( 0.000 0.000 13.634) 13.634 5.450 ( 0.000 -0.000 18.432) 18.432 5.660 ( 0.000 -0.000 28.924) 28.924 6.733 ( 0.000 -0.000 25.003) 25.003 7.665 ( 0.000 -0.000 -43.484) 43.484 7.747 ( 0.000 -0.000 -21.122) 21.122 8.911 ( 0.000 -0.000 18.866) 18.866 9.606 ( 0.000 -0.000 -12.203) 12.203 12.339 ( 0.000 -0.000 14.335) 14.335 12.731 ( 0.000 -0.000 -4.453) 4.453 13.622 ( 0.000 -0.000 1.127) 1.127 14.073 ( 0.000 -0.000 -17.495) 17.495 14.748 ( 0.000 -0.000 53.865) 53.865 15.453 ( 0.000 -0.000 5.279) 5.279 16.456 ( 0.000 -0.000 3.955) 3.955 17.493 ( 0.000 -0.000 -32.537) 32.537 20.827 ( 0.000 -0.000 0.742) 0.742 20.911 ( 0.000 -0.000 -3.291) 3.291 ======================= Grid point 217 (69/105) ======================= q-point: ( 0.12 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.895 ( 14.394 0.000 -1.610) 14.484 1.038 ( 5.345 0.000 -8.964) 10.437 1.341 ( 1.781 0.000 13.605) 13.721 1.395 ( 0.828 0.000 6.647) 6.699 1.632 ( 4.956 0.000 1.088) 5.074 1.665 ( 3.914 0.000 -3.435) 5.207 2.172 ( -2.683 -0.000 -0.841) 2.811 2.192 ( -1.833 -0.000 -3.046) 3.555 2.331 ( -5.833 -0.000 1.218) 5.959 2.389 ( -6.776 -0.000 -0.427) 6.790 2.533 ( 1.315 0.000 2.460) 2.789 2.555 ( 3.884 0.000 2.681) 4.720 2.880 ( -11.305 -0.000 7.810) 13.740 3.038 ( -0.742 -0.000 1.697) 1.853 3.183 ( -2.565 -0.000 0.525) 2.618 3.285 ( 6.077 0.000 -3.846) 7.192 5.016 ( 0.132 0.000 -1.097) 1.105 5.082 ( -0.363 -0.000 2.487) 2.513 5.131 ( 1.191 0.000 3.059) 3.282 5.294 ( 3.477 0.000 1.206) 3.680 5.528 ( 0.930 0.000 53.446) 53.454 6.428 ( 1.189 0.000 12.934) 12.988 7.164 ( -1.306 -0.000 -17.970) 18.018 7.681 ( 0.178 0.000 -45.306) 45.307 9.144 ( 2.140 0.000 20.587) 20.698 9.814 ( 2.590 0.000 -10.282) 10.603 12.279 ( 3.007 0.000 12.770) 13.119 12.691 ( 1.124 0.000 -6.115) 6.218 13.589 ( 2.310 0.000 -1.012) 2.522 13.711 ( 6.118 0.000 -2.795) 6.727 15.607 ( -3.957 -0.000 11.256) 11.932 16.017 ( -11.996 -0.000 -6.401) 13.598 16.781 ( -10.192 -0.000 12.577) 16.188 17.392 ( -4.744 -0.000 -13.021) 13.859 20.443 ( 0.894 0.000 6.013) 6.079 20.711 ( 0.383 0.000 -6.249) 6.261 ======================= Grid point 218 (70/105) ======================= q-point: ( 0.25 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.985 ( 8.973 4.880 -2.638) 10.549 1.135 ( 7.574 -1.711 -7.996) 11.146 1.286 ( 2.099 5.288 11.268) 12.623 1.461 ( 2.319 -4.037 6.644) 8.113 1.694 ( 3.972 1.371 -0.816) 4.281 1.747 ( 5.745 -1.969 -4.031) 7.289 2.052 ( -2.442 7.705 6.697) 10.496 2.173 ( -3.765 3.361 0.894) 5.125 2.220 ( -1.819 -1.510 -1.711) 2.918 2.380 ( -4.963 -3.990 -5.150) 8.190 2.490 ( -0.704 5.088 3.489) 6.209 2.580 ( 1.710 2.201 -0.174) 2.793 2.799 ( -6.532 -3.833 8.195) 11.158 3.005 ( -1.722 2.045 0.464) 2.713 3.147 ( -3.982 1.286 -0.557) 4.222 3.277 ( 2.723 6.846 -5.280) 9.064 4.978 ( 0.168 2.987 3.156) 4.348 5.046 ( 0.266 4.766 10.964) 11.958 5.200 ( 0.505 -2.376 -4.993) 5.553 5.291 ( 2.599 0.808 -1.124) 2.945 5.548 ( 1.246 -0.924 52.437) 52.460 6.485 ( 1.447 -4.998 15.766) 16.603 7.263 ( -1.254 -12.355 -17.863) 21.756 7.682 ( 0.214 0.188 -44.885) 44.885 9.132 ( 3.267 4.870 20.924) 21.730 9.813 ( 3.428 4.212 -10.450) 11.777 12.317 ( 3.412 -0.034 13.295) 13.726 12.708 ( 1.276 -0.332 -5.316) 5.477 13.616 ( 2.324 0.123 0.461) 2.372 13.812 ( 8.146 -2.393 -0.225) 8.493 15.541 ( -4.941 1.931 9.459) 10.845 15.707 ( -19.590 15.732 7.364) 26.182 16.564 ( -2.325 9.127 10.909) 14.412 17.414 ( -7.216 -6.774 -21.011) 23.226 20.535 ( -0.147 -8.691 4.175) 9.643 20.747 ( 0.613 -3.272 -5.476) 6.408 ======================= Grid point 219 (71/105) ======================= q-point: ( 0.38 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.987 ( 7.623 5.749 0.440) 9.558 1.119 ( 1.119 7.271 1.551) 7.518 1.342 ( 5.036 -4.495 -3.191) 7.466 1.542 ( 1.524 -1.163 -1.669) 2.542 1.646 ( 0.790 5.025 3.442) 6.142 1.782 ( -0.864 1.236 -4.022) 4.295 1.933 ( -3.282 1.839 5.186) 6.407 2.172 ( 1.965 0.896 -0.219) 2.171 2.255 ( 6.469 -4.048 0.683) 7.661 2.365 ( -4.498 5.108 3.198) 7.520 2.416 ( -3.015 -4.767 -4.352) 7.124 2.538 ( 1.961 4.084 -2.047) 4.972 2.814 ( -0.170 1.084 4.629) 4.757 2.960 ( -2.008 -0.802 -0.488) 2.217 3.009 ( -4.674 9.222 0.305) 10.343 3.182 ( 0.028 5.041 -5.376) 7.369 4.846 ( -0.701 9.995 9.930) 14.107 5.054 ( -0.003 -3.044 7.622) 8.207 5.143 ( 0.914 5.601 -0.356) 5.686 5.378 ( 0.295 -5.340 0.125) 5.349 5.589 ( 1.157 -2.465 45.995) 46.075 6.603 ( 1.199 -6.636 20.440) 21.524 7.477 ( -1.346 -13.874 -19.151) 23.687 7.680 ( 0.171 0.214 -43.870) 43.871 9.066 ( 3.382 7.369 20.600) 22.138 9.756 ( 3.278 6.971 -10.917) 13.361 12.349 ( 2.625 0.463 13.998) 14.250 12.726 ( 0.993 -0.239 -4.533) 4.647 13.632 ( 1.290 0.488 1.621) 2.129 13.960 ( 8.641 -3.808 -0.794) 9.476 15.169 ( -16.523 19.682 26.536) 36.940 15.474 ( -4.201 1.054 6.511) 7.820 16.475 ( 0.618 2.352 5.365) 5.890 17.428 ( -5.914 -4.403 -27.802) 28.763 20.673 ( -1.699 -8.502 2.454) 9.011 20.819 ( 0.859 -4.272 -4.418) 6.205 ======================= Grid point 220 (72/105) ======================= q-point: ( 0.50 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.936 ( 1.324 8.722 2.833) 9.266 1.023 ( 3.650 5.005 -0.976) 6.271 1.454 ( 2.117 -2.236 -6.275) 6.990 1.482 ( -2.821 2.598 -5.362) 6.593 1.641 ( -0.468 1.333 0.039) 1.413 1.723 ( -1.777 -0.046 -0.516) 1.851 1.927 ( -3.098 -4.673 3.153) 6.432 2.140 ( 0.949 5.091 -3.878) 6.470 2.248 ( -3.256 2.057 2.627) 4.662 2.400 ( -2.486 0.614 -2.021) 3.262 2.479 ( 9.002 -5.305 -1.928) 10.626 2.534 ( 4.747 0.892 -3.288) 5.843 2.714 ( -2.003 7.611 7.211) 10.674 2.829 ( -0.360 5.775 5.784) 8.182 2.989 ( -0.673 -1.776 -3.086) 3.624 3.122 ( -1.285 0.937 -7.027) 7.205 4.703 ( -0.304 5.823 11.032) 12.478 5.043 ( 0.464 3.679 -3.806) 5.314 5.137 ( -1.459 -3.910 12.805) 13.468 5.438 ( 0.281 -1.875 12.729) 12.869 5.644 ( 0.723 -2.355 33.642) 33.732 6.703 ( 0.412 -3.862 23.597) 23.914 7.643 ( -0.917 -6.136 -28.468) 29.136 7.687 ( -0.657 -2.388 -34.983) 35.070 8.980 ( 2.099 6.471 19.686) 20.828 9.675 ( 2.396 6.200 -11.644) 13.407 12.356 ( 1.086 1.214 14.442) 14.534 12.736 ( 0.543 0.151 -4.186) 4.224 13.628 ( -0.027 0.753 1.723) 1.881 14.095 ( 5.519 -0.891 -10.856) 12.211 14.775 ( -8.953 8.488 44.627) 46.301 15.436 ( -1.793 -0.677 4.865) 5.228 16.461 ( 0.341 0.554 3.634) 3.692 17.445 ( -2.658 -3.875 -31.005) 31.359 20.766 ( -1.741 -5.284 2.082) 5.940 20.896 ( 1.570 -3.156 -4.235) 5.509 ======================= Grid point 221 (73/105) ======================= q-point: (-0.38 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.775 ( -4.171 6.794 3.389) 8.662 1.014 ( 3.785 2.540 -3.612) 5.816 1.356 ( -7.356 4.840 -4.425) 9.855 1.497 ( 0.323 -0.103 -10.030) 10.036 1.599 ( -0.699 -0.033 3.774) 3.838 1.753 ( 0.496 -1.297 -2.790) 3.116 1.995 ( -3.338 -6.208 0.430) 7.062 2.058 ( 1.347 3.584 -2.304) 4.469 2.196 ( -3.056 0.207 1.760) 3.533 2.320 ( -3.077 2.966 -1.404) 4.498 2.488 ( 0.497 7.413 3.988) 8.433 2.607 ( 5.787 -0.054 -1.824) 6.068 2.725 ( 4.012 -4.406 2.122) 6.325 2.825 ( 2.225 -3.774 4.708) 6.431 2.983 ( -1.330 -0.558 -3.774) 4.040 3.126 ( 0.570 -1.099 -6.284) 6.405 4.662 ( 0.344 -0.753 10.892) 10.923 5.005 ( -0.290 0.802 -4.560) 4.639 5.172 ( -1.057 -1.482 14.015) 14.132 5.455 ( 0.310 0.128 18.946) 18.949 5.664 ( 0.293 0.862 28.153) 28.168 6.729 ( -0.301 0.818 24.864) 24.879 7.666 ( 0.087 -0.054 -43.339) 43.339 7.725 ( -1.571 -0.926 -20.686) 20.767 8.916 ( 0.348 2.553 19.165) 19.337 9.624 ( 1.225 2.140 -12.451) 12.693 12.335 ( -0.320 1.788 14.304) 14.418 12.733 ( 0.099 0.672 -4.494) 4.545 13.609 ( -0.888 0.829 0.768) 1.438 14.045 ( -1.890 8.277 -17.142) 19.129 14.765 ( 1.099 -11.607 53.310) 54.570 15.457 ( 0.323 -2.738 5.434) 6.094 16.454 ( -0.166 0.610 4.144) 4.192 17.497 ( 0.258 -3.925 -32.376) 32.614 20.809 ( -0.894 -1.775 1.914) 2.759 20.948 ( 2.260 -0.167 -4.884) 5.384 ======================= Grid point 222 (74/105) ======================= q-point: (-0.25 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.665 ( -4.808 -0.124 2.617) 5.476 0.995 ( -0.923 2.646 -6.068) 6.684 1.193 ( -4.551 3.950 2.991) 6.727 1.534 ( 1.148 -3.466 -10.376) 11.000 1.582 ( -0.663 2.235 2.318) 3.288 1.735 ( -1.774 2.406 -3.615) 4.691 1.987 ( 0.420 0.157 5.359) 5.377 2.140 ( 1.193 -6.771 -1.906) 7.135 2.208 ( -0.478 -4.367 3.607) 5.684 2.275 ( -2.489 -2.558 1.770) 3.984 2.388 ( -0.889 4.653 1.839) 5.082 2.623 ( 2.786 4.222 -4.057) 6.484 2.830 ( 0.985 -5.980 2.370) 6.508 2.926 ( -0.251 -5.706 -1.962) 6.039 3.020 ( 1.380 -2.641 0.957) 3.129 3.168 ( 1.854 -2.829 -5.835) 6.744 4.728 ( 0.339 -6.541 9.994) 11.949 5.014 ( -0.400 -2.538 -3.492) 4.335 5.150 ( -0.379 3.462 11.935) 12.433 5.441 ( 0.186 2.118 14.447) 14.602 5.623 ( -0.097 3.918 32.902) 33.135 6.673 ( -0.444 5.197 24.080) 24.639 7.660 ( -0.170 5.575 -26.204) 26.791 7.671 ( -0.516 1.087 -38.518) 38.537 8.915 ( -0.492 -2.623 19.580) 19.761 9.635 ( 0.222 -2.299 -12.690) 12.899 12.297 ( -0.773 1.848 13.684) 13.830 12.717 ( -0.167 1.085 -5.327) 5.439 13.585 ( -0.909 0.778 -0.640) 1.357 13.870 ( -2.413 8.528 -12.182) 15.065 15.096 ( 2.925 -24.435 45.132) 51.405 15.526 ( 1.164 -4.439 7.984) 9.209 16.441 ( -0.278 0.376 6.285) 6.303 17.571 ( 1.467 -3.446 -32.173) 32.390 20.802 ( -0.137 2.140 1.092) 2.407 20.937 ( 1.717 4.630 -5.554) 7.432 ======================= Grid point 223 (75/105) ======================= q-point: (-0.12 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.661 ( 0.000 -2.057 1.942) 2.829 0.938 ( -0.000 1.050 -7.109) 7.186 1.169 ( 0.000 -3.019 11.071) 11.476 1.502 ( -0.000 5.473 0.794) 5.530 1.622 ( 0.000 -4.061 -9.684) 10.500 1.671 ( -0.000 3.077 -4.144) 5.161 2.027 ( 0.000 -4.551 14.076) 14.794 2.237 ( 0.000 -3.280 -0.280) 3.292 2.311 ( 0.000 -6.518 3.128) 7.230 2.311 ( 0.000 1.184 -0.116) 1.190 2.366 ( 0.000 -7.877 1.093) 7.952 2.562 ( -0.000 3.873 -6.166) 7.281 2.935 ( 0.000 -5.638 2.769) 6.281 3.024 ( 0.000 -5.626 -1.699) 5.877 3.048 ( 0.000 -0.813 3.745) 3.833 3.242 ( 0.000 -3.331 -7.106) 7.848 4.870 ( 0.000 -9.957 9.677) 13.885 5.059 ( -0.000 6.285 8.352) 10.452 5.081 ( 0.000 -5.816 -1.428) 5.989 5.374 ( -0.000 6.611 -1.190) 6.717 5.558 ( -0.000 3.146 47.545) 47.649 6.564 ( -0.000 7.228 20.978) 22.189 7.495 ( -0.000 12.479 -20.382) 23.898 7.673 ( 0.000 -0.313 -44.729) 44.730 8.986 ( 0.000 -5.929 20.168) 21.022 9.693 ( 0.000 -4.293 -11.921) 12.670 12.265 ( -0.000 1.358 13.004) 13.075 12.697 ( -0.000 1.076 -6.181) 6.274 13.568 ( -0.000 0.538 -1.726) 1.808 13.736 ( -0.000 5.881 -9.090) 10.826 15.532 ( 0.000 -15.969 19.445) 25.162 15.665 ( 0.000 -19.645 18.474) 26.967 16.456 ( 0.000 -3.675 12.318) 12.855 17.620 ( 0.000 -0.512 -29.045) 29.050 20.723 ( -0.000 8.169 0.006) 8.169 20.838 ( -0.000 7.348 -4.927) 8.848 ======================= Grid point 226 (76/105) ======================= q-point: ( 0.25 0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.133 ( 6.190 0.000 -4.064) 7.405 1.160 ( 4.930 0.000 -4.503) 6.677 1.398 ( 3.000 0.000 10.684) 11.098 1.406 ( 0.025 0.000 7.979) 7.979 1.735 ( 0.786 0.000 -0.963) 1.243 1.822 ( 7.561 0.000 -2.749) 8.045 2.137 ( 1.390 0.000 0.721) 1.565 2.170 ( -0.872 -0.000 -3.259) 3.374 2.210 ( -2.950 -0.000 0.418) 2.980 2.238 ( -4.279 -0.000 -1.123) 4.424 2.527 ( -1.610 -0.000 1.514) 2.210 2.582 ( -6.750 -0.000 0.975) 6.820 2.688 ( 0.336 0.000 11.109) 11.114 2.997 ( -2.240 -0.000 -2.237) 3.166 3.133 ( -2.110 -0.000 3.710) 4.268 3.351 ( -0.708 -0.000 -6.430) 6.468 5.037 ( 1.801 0.000 -1.065) 2.092 5.078 ( -0.141 -0.000 3.868) 3.871 5.145 ( 0.007 0.000 3.883) 3.883 5.367 ( 2.447 0.000 0.321) 2.468 5.556 ( 1.460 0.000 52.871) 52.891 6.459 ( 1.424 0.000 12.874) 12.953 7.134 ( -1.200 -0.000 -15.617) 15.663 7.686 ( 0.210 0.000 -44.855) 44.855 9.218 ( 4.368 0.000 21.757) 22.191 9.898 ( 4.722 0.000 -9.782) 10.863 12.359 ( 3.693 0.000 13.620) 14.112 12.721 ( 1.427 0.000 -4.620) 4.835 13.642 ( 1.932 0.000 2.117) 2.866 13.896 ( 10.193 0.000 4.887) 11.304 15.493 ( -5.748 -0.000 7.729) 9.632 15.581 ( -25.277 -0.000 4.251) 25.632 16.612 ( -4.388 -0.000 4.980) 6.638 17.268 ( -5.743 -0.000 -16.813) 17.767 20.471 ( 1.484 0.000 5.826) 6.012 20.729 ( 1.169 0.000 -6.298) 6.406 ======================= Grid point 227 (77/105) ======================= q-point: ( 0.38 0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.142 ( 5.665 3.744 0.422) 6.803 1.217 ( 0.842 2.368 0.015) 2.514 1.350 ( 3.193 0.862 3.730) 4.985 1.503 ( 0.505 -4.663 5.190) 6.995 1.716 ( -1.082 2.144 -0.095) 2.403 1.800 ( -4.680 3.915 -5.044) 7.917 1.984 ( -3.448 9.305 2.867) 10.330 2.202 ( 2.200 -0.820 -0.187) 2.356 2.246 ( 1.819 -4.531 -0.940) 4.972 2.323 ( 2.690 -4.019 -6.205) 7.867 2.409 ( -0.408 4.890 4.911) 6.942 2.581 ( 0.399 -1.420 -1.244) 1.929 2.771 ( 2.072 -6.130 7.288) 9.746 2.950 ( -2.189 2.907 -1.734) 4.031 3.073 ( -3.178 4.109 3.157) 6.078 3.269 ( -3.834 5.757 -5.705) 8.966 4.989 ( 0.504 6.139 5.921) 8.544 5.044 ( -0.223 3.293 9.910) 10.445 5.216 ( 1.076 -4.030 -5.699) 7.062 5.330 ( 0.568 3.692 -0.695) 3.799 5.578 ( 1.290 -0.736 51.611) 51.632 6.517 ( 1.205 -4.923 15.692) 16.491 7.234 ( -1.144 -12.156 -15.582) 19.795 7.686 ( 0.153 0.218 -44.427) 44.428 9.222 ( 4.351 5.481 22.122) 23.203 9.907 ( 4.556 5.224 -9.646) 11.878 12.391 ( 2.923 0.693 14.197) 14.512 12.737 ( 1.146 -0.037 -3.928) 4.092 13.653 ( 0.838 0.564 3.305) 3.456 14.030 ( 11.269 -1.366 7.343) 13.519 15.198 ( -23.768 10.609 12.529) 28.887 15.430 ( -4.850 0.049 5.367) 7.234 16.533 ( -0.682 3.924 2.487) 4.696 17.267 ( -5.490 -5.964 -21.909) 23.361 20.540 ( 0.511 -5.873 5.011) 7.737 20.769 ( 1.236 -2.998 -5.933) 6.761 ======================= Grid point 228 (78/105) ======================= q-point: ( 0.50 0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.090 ( -0.414 8.266 5.408) 9.887 1.166 ( 5.941 4.905 0.046) 7.704 1.423 ( 2.857 -3.473 -2.315) 5.058 1.507 ( -4.803 2.797 -2.514) 6.101 1.666 ( -4.441 3.355 -1.643) 5.803 1.692 ( 0.564 -0.491 2.024) 2.158 1.856 ( -3.219 1.626 2.932) 4.648 2.206 ( -2.339 -0.193 -0.975) 2.541 2.247 ( -2.107 5.334 -4.318) 7.179 2.325 ( -2.063 -4.699 -3.002) 5.946 2.551 ( 14.539 -2.302 -0.422) 14.727 2.621 ( 5.506 0.581 -1.360) 5.701 2.823 ( 0.012 6.310 3.282) 7.113 2.918 ( -0.531 -1.408 2.778) 3.159 2.939 ( -2.829 3.328 1.430) 4.596 3.122 ( -5.791 4.363 -5.201) 8.923 4.835 ( -0.310 10.083 11.635) 15.399 5.048 ( -0.497 -2.720 9.528) 9.921 5.157 ( 0.428 7.571 -2.360) 7.942 5.383 ( 0.136 -5.378 -0.559) 5.409 5.612 ( 0.799 -2.074 45.780) 45.833 6.624 ( 0.612 -6.061 20.008) 20.915 7.444 ( -1.388 -13.650 -16.980) 21.831 7.682 ( -0.001 0.387 -43.785) 43.786 9.142 ( 2.950 8.844 21.520) 23.453 9.834 ( 3.175 8.456 -10.240) 13.654 12.397 ( 1.520 1.712 14.684) 14.861 12.746 ( 0.699 0.171 -3.586) 3.657 13.643 ( -0.116 1.079 3.214) 3.393 14.173 ( 10.347 -0.255 1.771) 10.501 14.789 ( -16.502 9.542 26.722) 32.824 15.396 ( -2.597 -1.083 3.758) 4.695 16.486 ( 0.332 1.942 1.955) 2.775 17.321 ( -3.395 -6.589 -27.004) 28.003 20.647 ( -0.597 -6.805 4.138) 7.986 20.846 ( 1.196 -4.430 -5.528) 7.184 ======================= Grid point 229 (79/105) ======================= q-point: (-0.38 0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.910 ( -1.516 11.587 5.073) 12.739 1.146 ( 5.593 5.986 -3.237) 8.809 1.360 ( -6.411 5.052 -2.393) 8.506 1.496 ( 1.130 -1.004 -7.823) 7.967 1.591 ( -1.442 0.328 3.221) 3.544 1.741 ( 1.616 -1.518 -1.914) 2.929 1.850 ( -3.117 -5.359 2.157) 6.564 2.147 ( 0.129 5.548 -7.601) 9.411 2.172 ( -2.391 0.536 1.833) 3.060 2.346 ( -1.491 0.554 -3.309) 3.671 2.624 ( 1.602 7.738 3.622) 8.693 2.674 ( 6.520 0.898 0.455) 6.597 2.772 ( 5.714 3.775 -0.559) 6.871 2.800 ( -1.864 0.102 3.706) 4.150 2.966 ( -1.986 0.629 -1.311) 2.461 3.070 ( -2.374 -4.983 -5.135) 7.539 4.701 ( 0.058 5.333 11.749) 12.903 5.049 ( 0.156 4.721 -4.183) 6.309 5.105 ( -1.054 -4.145 13.800) 14.448 5.445 ( 0.215 -1.928 12.274) 12.426 5.656 ( 0.337 -2.061 33.294) 33.360 6.707 ( 0.046 -3.232 23.203) 23.427 7.620 ( -0.817 -8.752 -19.203) 21.119 7.675 ( -0.270 0.248 -42.766) 42.767 9.018 ( 1.049 8.240 20.283) 21.918 9.723 ( 1.388 7.510 -11.515) 13.818 12.371 ( 0.308 2.463 14.709) 14.917 12.746 ( 0.260 0.560 -3.811) 3.860 13.620 ( -0.396 1.282 1.981) 2.392 14.190 ( 2.570 8.917 -18.980) 21.127 14.616 ( -4.285 -4.820 52.569) 52.963 15.409 ( -0.617 -2.647 3.895) 4.749 16.466 ( 0.076 0.989 2.851) 3.019 17.405 ( -0.926 -6.437 -30.284) 30.974 20.740 ( -0.546 -5.196 3.574) 6.330 20.929 ( 0.992 -3.861 -5.703) 6.958 ======================= Grid point 230 (80/105) ======================= q-point: (-0.25 0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.717 ( -0.000 9.137 4.651) 10.253 1.079 ( -0.000 6.164 -7.629) 9.808 1.235 ( -0.000 4.848 0.795) 4.912 1.504 ( 0.000 -0.609 -11.322) 11.339 1.596 ( 0.000 -0.423 4.310) 4.330 1.756 ( -0.000 0.654 -2.989) 3.060 1.943 ( 0.000 -6.288 -0.303) 6.296 2.084 ( -0.000 1.026 -3.806) 3.942 2.157 ( 0.000 -0.935 3.961) 4.070 2.279 ( -0.000 4.568 -1.461) 4.797 2.497 ( -0.000 7.662 5.276) 9.303 2.711 ( -0.000 3.421 -1.295) 3.658 2.744 ( 0.000 -3.849 1.520) 4.138 2.842 ( 0.000 -3.394 -2.964) 4.506 2.981 ( 0.000 -3.046 0.607) 3.106 3.132 ( 0.000 -3.078 -5.077) 5.937 4.667 ( 0.000 -0.969 10.891) 10.934 5.000 ( -0.000 1.133 -4.635) 4.772 5.157 ( 0.000 -2.083 14.442) 14.591 5.459 ( -0.000 0.164 19.494) 19.494 5.668 ( -0.000 1.159 27.343) 27.368 6.724 ( -0.000 1.154 24.733) 24.760 7.668 ( -0.000 0.149 -43.597) 43.597 7.702 ( 0.000 -1.431 -19.852) 19.903 8.921 ( -0.000 3.634 19.459) 19.796 9.641 ( -0.000 2.928 -12.685) 13.018 12.330 ( -0.000 2.522 14.270) 14.491 12.734 ( -0.000 0.961 -4.536) 4.636 13.596 ( -0.000 1.179 0.408) 1.247 14.019 ( -0.000 10.910 -16.951) 20.158 14.780 ( 0.000 -15.573 52.920) 55.164 15.462 ( 0.000 -3.902 5.591) 6.818 16.451 ( -0.000 0.854 4.333) 4.416 17.501 ( 0.000 -5.522 -32.217) 32.687 20.799 ( 0.000 -2.114 2.697) 3.426 20.977 ( 0.000 -0.714 -6.092) 6.133 ======================= Grid point 235 (81/105) ======================= q-point: ( 0.38 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.220 ( 2.589 0.000 3.830) 4.623 1.252 ( 3.498 0.000 0.357) 3.516 1.404 ( 0.194 0.000 3.597) 3.602 1.435 ( -0.735 -0.000 7.240) 7.278 1.724 ( 0.525 0.000 -3.130) 3.174 1.753 ( -9.143 -0.000 -3.902) 9.941 2.092 ( -3.942 -0.000 -0.931) 4.051 2.150 ( 0.012 0.000 -1.642) 1.642 2.208 ( -1.497 -0.000 0.307) 1.528 2.317 ( -0.620 -0.000 -2.585) 2.658 2.533 ( 3.513 0.000 -0.213) 3.520 2.533 ( 10.344 0.000 1.761) 10.493 2.759 ( 4.399 0.000 7.552) 8.740 2.967 ( -0.266 -0.000 -1.756) 1.777 3.070 ( -3.596 -0.000 3.463) 4.992 3.247 ( -8.484 -0.000 -4.820) 9.758 5.073 ( -0.287 -0.000 10.654) 10.658 5.089 ( 2.451 0.000 -0.865) 2.599 5.137 ( -0.459 -0.000 -0.943) 1.049 5.392 ( -0.074 -0.000 -0.829) 0.832 5.586 ( 1.047 0.000 52.388) 52.398 6.485 ( 0.789 0.000 13.472) 13.495 7.116 ( -0.368 -0.000 -13.520) 13.525 7.690 ( 0.125 0.000 -44.370) 44.370 9.318 ( 3.892 0.000 23.217) 23.541 10.003 ( 4.094 0.000 -8.775) 9.683 12.428 ( 2.294 0.000 14.581) 14.760 12.748 ( 0.867 0.000 -3.334) 3.445 13.664 ( 0.137 0.000 4.625) 4.627 14.159 ( 13.526 0.000 13.030) 18.781 15.004 ( -24.643 -0.000 7.784) 25.843 15.379 ( -3.922 -0.000 3.646) 5.355 16.557 ( -1.152 -0.000 -1.230) 1.685 17.161 ( -3.431 -0.000 -19.656) 19.953 20.503 ( 1.195 0.000 5.721) 5.845 20.757 ( 1.092 0.000 -6.449) 6.540 ======================= Grid point 236 (82/105) ======================= q-point: ( 0.50 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.194 ( -0.359 5.306 8.126) 9.712 1.285 ( 5.294 1.108 2.551) 5.980 1.414 ( 2.180 -1.317 -0.936) 2.713 1.447 ( -4.719 -2.068 2.452) 5.706 1.635 ( -6.364 2.302 -2.122) 7.092 1.734 ( 2.348 0.813 -3.506) 4.297 1.928 ( -2.033 9.669 3.832) 10.597 2.161 ( -2.661 -0.163 0.649) 2.744 2.230 ( -0.833 -4.427 -3.112) 5.475 2.299 ( -1.265 1.279 -7.297) 7.515 2.636 ( 4.222 -5.174 0.201) 6.681 2.676 ( 10.086 -2.756 -1.534) 10.567 2.841 ( 5.638 -2.038 6.381) 8.755 2.928 ( 0.145 4.837 0.366) 4.853 2.994 ( -3.205 4.185 1.795) 5.568 3.106 ( -10.174 3.399 -3.227) 11.202 4.993 ( -0.012 8.289 12.728) 15.189 5.042 ( 0.039 2.630 4.846) 5.514 5.250 ( 1.662 -6.289 -5.881) 8.769 5.318 ( -1.269 5.977 -1.740) 6.353 5.599 ( 0.518 -0.564 51.612) 51.617 6.535 ( 0.402 -4.871 15.882) 16.617 7.217 ( -0.395 -11.310 -13.977) 17.984 7.688 ( 0.047 0.288 -44.104) 44.105 9.300 ( 2.091 6.096 23.242) 24.119 9.989 ( 2.204 5.877 -8.812) 10.819 12.437 ( 1.078 1.221 14.938) 15.027 12.755 ( 0.430 0.076 -3.041) 3.072 13.657 ( -0.179 0.742 4.719) 4.781 14.317 ( 14.735 0.586 14.576) 20.735 14.703 ( -19.910 4.876 10.292) 22.937 15.352 ( -1.875 -0.861 2.495) 3.237 16.525 ( -0.142 2.337 -1.249) 2.654 17.183 ( -1.908 -5.585 -22.572) 23.331 20.551 ( 0.360 -4.358 5.369) 6.924 20.792 ( 0.630 -3.000 -6.290) 6.997 ======================= Grid point 237 (83/105) ======================= q-point: (-0.38 -0.62 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.073 ( -0.000 8.767 6.987) 11.211 1.288 ( -0.000 5.000 -0.068) 5.001 1.380 ( -0.000 2.875 -0.897) 3.011 1.480 ( 0.000 -2.746 -5.094) 5.787 1.576 ( -0.000 0.286 2.680) 2.695 1.745 ( 0.000 -0.049 -3.512) 3.513 1.799 ( -0.000 2.922 5.230) 5.991 2.152 ( 0.000 -0.697 2.549) 2.642 2.239 ( -0.000 4.943 -11.620) 12.628 2.299 ( 0.000 -4.187 -3.349) 5.361 2.721 ( 0.000 -2.368 2.458) 3.413 2.765 ( -0.000 5.841 0.787) 5.894 2.833 ( -0.000 6.305 1.629) 6.512 2.926 ( 0.000 -7.994 0.119) 7.995 2.927 ( -0.000 6.876 -2.966) 7.488 2.949 ( -0.000 1.141 0.461) 1.231 4.831 ( -0.000 9.958 12.756) 16.183 5.040 ( 0.000 -2.175 10.090) 10.322 5.162 ( -0.000 8.469 -2.964) 8.973 5.384 ( 0.000 -5.854 -1.500) 6.043 5.621 ( 0.000 -1.935 46.051) 46.092 6.630 ( 0.000 -5.802 19.854) 20.685 7.427 ( 0.000 -13.292 -15.934) 20.750 7.682 ( -0.000 0.514 -43.798) 43.801 9.178 ( -0.000 9.532 22.029) 24.003 9.874 ( -0.000 9.020 -9.916) 13.404 12.414 ( -0.000 2.234 14.985) 15.150 12.754 ( -0.000 0.288 -3.213) 3.226 13.639 ( -0.000 1.234 3.602) 3.808 14.382 ( -0.000 9.735 -26.076) 27.834 14.507 ( 0.000 -2.980 55.307) 55.387 15.366 ( 0.000 -1.944 2.662) 3.297 16.489 ( -0.000 1.837 0.759) 1.988 17.282 ( 0.000 -7.310 -26.682) 27.665 20.641 ( 0.000 -6.109 4.688) 7.700 20.861 ( 0.000 -4.640 -6.030) 7.609 ======================= Grid point 246 (84/105) ======================= q-point: (-0.50 -0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.253 ( 0.000 0.000 10.473) 10.473 1.306 ( -0.000 -0.000 6.647) 6.647 1.397 ( 0.000 0.000 0.337) 0.337 1.418 ( 0.000 0.000 -1.630) 1.630 1.615 ( 0.000 0.000 -2.411) 2.411 1.756 ( 0.000 0.000 -5.523) 5.523 2.029 ( -0.000 -0.000 3.702) 3.702 2.159 ( 0.000 0.000 -0.550) 0.550 2.176 ( 0.000 0.000 -2.646) 2.646 2.271 ( 0.000 0.000 -4.006) 4.006 2.601 ( 0.000 0.000 0.985) 0.985 2.691 ( 0.000 0.000 -0.778) 0.778 2.927 ( 0.000 0.000 3.253) 3.253 2.980 ( 0.000 0.000 1.625) 1.625 3.004 ( 0.000 0.000 -0.039) 0.039 3.032 ( -0.000 -0.000 -1.317) 1.317 5.069 ( 0.000 0.000 14.869) 14.869 5.122 ( 0.000 0.000 -0.690) 0.690 5.131 ( 0.000 0.000 -4.440) 4.440 5.385 ( 0.000 0.000 -1.390) 1.390 5.598 ( 0.000 0.000 52.249) 52.249 6.494 ( 0.000 0.000 13.872) 13.872 7.113 ( 0.000 0.000 -12.754) 12.754 7.691 ( 0.000 0.000 -44.159) 44.159 9.365 ( 0.000 0.000 23.941) 23.941 10.053 ( 0.000 0.000 -8.219) 8.219 12.454 ( 0.000 0.000 15.063) 15.063 12.758 ( 0.000 0.000 -2.832) 2.832 13.662 ( 0.000 0.000 5.336) 5.336 14.476 ( 0.000 0.000 54.231) 54.231 14.558 ( -0.000 -0.000 -30.368) 30.368 15.334 ( 0.000 0.000 1.923) 1.923 16.546 ( 0.000 0.000 -3.064) 3.064 17.123 ( 0.000 0.000 -20.593) 20.593 20.517 ( 0.000 0.000 5.696) 5.696 20.770 ( 0.000 0.000 -6.508) 6.508 ======================= Grid point 276 (85/105) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.776 ( 0.000 0.000 -6.385) 6.385 0.776 ( 0.000 0.000 6.385) 6.385 1.498 ( 0.000 0.000 -6.287) 6.287 1.498 ( 0.000 0.000 6.287) 6.287 1.547 ( 0.000 0.000 -6.253) 6.253 1.547 ( 0.000 0.000 6.253) 6.253 2.192 ( 0.000 0.000 -0.331) 0.331 2.192 ( 0.000 0.000 0.331) 0.331 2.454 ( 0.000 0.000 -1.787) 1.787 2.454 ( 0.000 0.000 1.787) 1.787 2.526 ( 0.000 0.000 -0.108) 0.108 2.526 ( 0.000 0.000 0.108) 0.108 3.093 ( 0.000 0.000 -1.747) 1.747 3.093 ( 0.000 0.000 1.747) 1.747 3.188 ( 0.000 0.000 -2.611) 2.611 3.188 ( 0.000 0.000 2.611) 2.611 5.015 ( 0.000 0.000 -1.349) 1.349 5.015 ( 0.000 0.000 1.349) 1.349 5.239 ( 0.000 0.000 -2.709) 2.709 5.239 ( 0.000 0.000 2.709) 2.709 6.646 ( 0.000 0.000 -51.850) 51.850 6.646 ( 0.000 0.000 51.850) 51.850 6.772 ( 0.000 0.000 -19.188) 19.188 6.772 ( 0.000 0.000 19.188) 19.188 9.505 ( 0.000 0.000 -15.926) 15.926 9.505 ( 0.000 0.000 15.926) 15.926 12.491 ( 0.000 0.000 -10.639) 10.639 12.491 ( 0.000 0.000 10.639) 10.639 13.551 ( 0.000 0.000 -1.852) 1.852 13.551 ( 0.000 0.000 1.852) 1.852 15.912 ( 0.000 0.000 -11.679) 11.679 15.912 ( 0.000 0.000 11.679) 11.679 17.195 ( 0.000 0.000 -12.642) 12.642 17.195 ( 0.000 0.000 12.642) 12.642 20.570 ( 0.000 0.000 -6.646) 6.646 20.570 ( 0.000 0.000 6.646) 6.646 ======================= Grid point 278 (86/105) ======================= q-point: ( 0.12 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.808 ( 6.087 0.531 -5.789) 8.417 0.808 ( 6.087 0.531 5.789) 8.417 1.492 ( -0.856 3.710 -5.692) 6.848 1.492 ( -0.856 3.710 5.692) 6.848 1.546 ( 4.043 -1.053 -2.346) 4.791 1.546 ( 4.043 -1.053 2.346) 4.791 2.224 ( -1.653 -4.425 -3.126) 5.664 2.224 ( -1.653 -4.425 3.126) 5.664 2.368 ( -4.619 6.315 -6.102) 9.922 2.368 ( -4.619 6.315 6.102) 9.922 2.502 ( 3.217 4.668 -1.350) 5.828 2.502 ( 3.217 4.668 1.350) 5.828 3.048 ( -2.876 2.648 -1.084) 4.056 3.048 ( -2.876 2.648 1.084) 4.056 3.168 ( 0.471 3.160 -2.427) 4.013 3.168 ( 0.471 3.160 2.427) 4.013 5.077 ( -1.243 -6.175 -5.492) 8.357 5.077 ( -1.243 -6.175 5.492) 8.357 5.179 ( 2.392 6.706 -3.388) 7.885 5.179 ( 2.392 6.706 3.388) 7.885 6.649 ( 0.192 -0.288 -51.536) 51.537 6.649 ( 0.192 -0.288 51.536) 51.537 6.860 ( 0.270 -9.574 -20.398) 22.534 6.860 ( 0.270 -9.574 20.398) 22.534 9.475 ( 1.117 4.271 -16.294) 16.882 9.475 ( 1.117 4.271 16.294) 16.882 12.507 ( 1.394 -0.827 -10.451) 10.576 12.507 ( 1.394 -0.827 10.451) 10.576 13.578 ( 3.070 -1.070 -2.911) 4.364 13.578 ( 3.070 -1.070 2.911) 4.364 15.857 ( -3.290 4.476 -10.102) 11.529 15.857 ( -3.290 4.476 10.102) 11.529 17.098 ( -4.168 7.351 -22.024) 23.589 17.098 ( -4.168 7.351 22.024) 23.589 20.631 ( -0.022 -6.583 -4.967) 8.246 20.631 ( -0.022 -6.583 4.967) 8.246 ======================= Grid point 280 (87/105) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.877 ( 8.060 1.507 -7.111) 10.854 0.877 ( 8.060 1.507 7.111) 10.854 1.400 ( 0.105 5.433 -9.304) 10.775 1.400 ( 0.105 5.433 9.304) 10.775 1.641 ( 5.023 -3.035 -3.928) 7.062 1.641 ( 5.023 -3.035 3.928) 7.062 2.162 ( -4.809 7.871 -4.402) 10.221 2.162 ( -4.809 7.871 4.402) 10.221 2.310 ( -1.445 -4.642 -7.747) 9.146 2.310 ( -1.445 -4.642 7.747) 9.146 2.457 ( 2.857 4.398 -3.374) 6.236 2.457 ( 2.857 4.398 3.374) 6.236 2.962 ( -2.498 3.789 -2.728) 5.295 2.962 ( -2.498 3.789 2.728) 5.295 3.095 ( -1.436 4.765 -1.784) 5.286 3.095 ( -1.436 4.765 1.784) 5.286 5.015 ( -0.107 7.896 -5.393) 9.563 5.015 ( -0.107 7.896 5.393) 9.563 5.248 ( 0.870 -7.935 -7.410) 10.892 5.248 ( 0.870 -7.935 7.410) 10.892 6.658 ( 0.276 -0.428 -50.828) 50.830 6.658 ( 0.276 -0.428 50.828) 50.830 7.046 ( 0.624 -11.109 -22.390) 25.003 7.046 ( 0.624 -11.109 22.390) 25.003 9.401 ( 1.714 6.219 -16.842) 18.036 9.401 ( 1.714 6.219 16.842) 18.036 12.543 ( 1.899 -1.173 -9.964) 10.211 12.543 ( 1.899 -1.173 9.964) 10.211 13.646 ( 4.619 -1.624 -5.802) 7.592 13.646 ( 4.619 -1.624 5.802) 7.592 15.700 ( -5.660 7.776 -3.928) 10.389 15.700 ( -5.660 7.776 3.928) 10.389 16.930 ( -4.148 6.016 -29.687) 30.573 16.930 ( -4.148 6.016 29.687) 30.573 20.746 ( -0.664 -7.017 -2.729) 7.558 20.746 ( -0.664 -7.017 2.729) 7.558 ======================= Grid point 282 (88/105) ======================= q-point: ( 0.38 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.914 ( 4.789 2.868 -6.375) 8.474 0.914 ( 4.789 2.868 6.375) 8.474 1.356 ( 2.135 1.052 -5.103) 5.631 1.356 ( 2.135 1.052 5.103) 5.631 1.703 ( 0.646 0.929 -3.511) 3.689 1.703 ( 0.646 0.929 3.511) 3.689 2.039 ( -0.421 1.581 -3.891) 4.221 2.039 ( -0.421 1.581 3.891) 4.221 2.331 ( 2.803 3.830 -4.343) 6.433 2.331 ( 2.803 3.830 4.343) 6.433 2.454 ( -2.729 -4.105 -3.477) 6.032 2.454 ( -2.729 -4.105 3.477) 6.032 2.883 ( -0.111 3.566 -5.661) 6.691 2.883 ( -0.111 3.566 5.661) 6.691 2.998 ( -2.598 3.610 -5.930) 7.413 2.998 ( -2.598 3.610 5.930) 7.413 4.905 ( 0.063 4.891 -7.669) 9.097 4.905 ( 0.063 4.891 7.669) 9.097 5.365 ( 0.006 -5.207 -7.596) 9.209 5.365 ( 0.006 -5.207 7.596) 9.209 6.667 ( 0.196 -0.321 -50.061) 50.063 6.667 ( 0.196 -0.321 50.061) 50.063 7.205 ( 0.546 -6.783 -23.816) 24.769 7.205 ( 0.546 -6.783 23.816) 24.769 9.326 ( 1.304 4.531 -16.965) 17.608 9.326 ( 1.304 4.531 16.965) 17.608 12.579 ( 1.293 -0.827 -9.397) 9.522 12.579 ( 1.293 -0.827 9.397) 9.522 13.719 ( 3.532 -1.263 -9.535) 10.246 13.719 ( 3.532 -1.263 9.535) 10.246 15.519 ( -4.567 6.016 -7.200) 10.435 15.519 ( -4.567 6.016 7.200) 10.435 16.828 ( -2.096 2.245 -29.919) 30.076 16.828 ( -2.096 2.245 29.919) 30.076 20.829 ( -0.767 -3.836 -2.068) 4.425 20.829 ( -0.767 -3.836 2.068) 4.425 ======================= Grid point 284 (89/105) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.910 ( 0.000 -0.000 -2.985) 2.985 0.910 ( 0.000 -0.000 2.985) 2.985 1.376 ( -0.000 0.000 -1.576) 1.576 1.376 ( 0.000 -0.000 1.576) 1.576 1.672 ( 0.000 -0.000 -2.829) 2.829 1.672 ( 0.000 -0.000 2.829) 2.829 2.052 ( 0.000 -0.000 -1.226) 1.226 2.052 ( 0.000 -0.000 1.226) 1.226 2.300 ( 0.000 -0.000 -3.847) 3.847 2.300 ( 0.000 0.000 3.847) 3.847 2.481 ( 0.000 -0.000 -0.171) 0.171 2.481 ( 0.000 0.000 0.171) 0.171 2.854 ( 0.000 -0.000 -8.500) 8.500 2.854 ( 0.000 -0.000 8.500) 8.500 2.947 ( 0.000 -0.000 -7.627) 7.627 2.947 ( 0.000 -0.000 7.627) 7.627 4.865 ( 0.000 -0.000 -8.625) 8.625 4.865 ( 0.000 -0.000 8.625) 8.625 5.409 ( 0.000 -0.000 -7.455) 7.455 5.409 ( 0.000 -0.000 7.455) 7.455 6.671 ( 0.000 -0.000 -49.716) 49.716 6.671 ( 0.000 -0.000 49.716) 49.716 7.265 ( 0.000 -0.000 -24.320) 24.320 7.265 ( 0.000 -0.000 24.320) 24.320 9.294 ( 0.000 -0.000 -16.901) 16.901 9.294 ( 0.000 -0.000 16.901) 16.901 12.594 ( 0.000 -0.000 -9.130) 9.130 12.594 ( 0.000 -0.000 9.130) 9.130 13.752 ( 0.000 -0.000 -11.444) 11.444 13.752 ( 0.000 -0.000 11.444) 11.444 15.439 ( 0.000 -0.000 -11.336) 11.336 15.439 ( 0.000 -0.000 11.336) 11.336 16.800 ( 0.000 0.000 -29.132) 29.132 16.800 ( 0.000 -0.000 29.132) 29.132 20.855 ( 0.000 -0.000 -1.947) 1.947 20.855 ( 0.000 -0.000 1.947) 1.947 ======================= Grid point 296 (90/105) ======================= q-point: ( 0.12 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.901 ( 9.067 0.000 -3.299) 9.649 0.901 ( 9.067 0.000 3.299) 9.649 1.515 ( 0.506 0.000 -1.001) 1.121 1.515 ( 0.506 0.000 1.001) 1.121 1.604 ( 5.958 0.000 -1.087) 6.056 1.604 ( 5.958 0.000 1.087) 6.056 2.159 ( -2.139 -0.000 -0.059) 2.139 2.159 ( -2.139 -0.000 0.059) 2.139 2.364 ( -6.641 -0.000 -1.623) 6.836 2.364 ( -6.641 -0.000 1.623) 6.836 2.569 ( 2.142 0.000 -0.790) 2.283 2.569 ( 2.142 0.000 0.790) 2.283 3.011 ( -6.178 -0.000 -4.107) 7.418 3.011 ( -6.178 -0.000 4.107) 7.418 3.217 ( 1.689 0.000 -2.610) 3.109 3.217 ( 1.689 0.000 2.610) 3.109 5.012 ( 0.085 0.000 -1.372) 1.374 5.012 ( 0.085 0.000 1.372) 1.374 5.274 ( 2.478 0.000 -3.522) 4.306 5.274 ( 2.478 0.000 3.522) 4.306 6.650 ( 0.451 0.000 -51.276) 51.278 6.650 ( 0.451 0.000 51.276) 51.278 6.776 ( 0.389 0.000 -18.791) 18.795 6.776 ( 0.389 0.000 18.791) 18.795 9.533 ( 2.603 0.000 -16.043) 16.253 9.533 ( 2.603 0.000 16.043) 16.253 12.523 ( 2.612 0.000 -9.877) 10.217 12.523 ( 2.612 0.000 9.877) 10.217 13.621 ( 5.816 0.000 -3.851) 6.976 13.621 ( 5.816 0.000 3.851) 6.976 15.837 ( -6.759 -0.000 -10.116) 12.166 15.837 ( -6.759 -0.000 10.116) 12.166 17.088 ( -8.571 -0.000 -15.261) 17.503 17.088 ( -8.571 -0.000 15.261) 17.503 20.576 ( 0.612 0.000 -6.439) 6.468 20.576 ( 0.612 0.000 6.439) 6.468 ======================= Grid point 298 (91/105) ======================= q-point: ( 0.25 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.997 ( 8.823 0.903 -3.991) 9.726 0.997 ( 8.823 0.903 3.991) 9.725 1.486 ( 0.141 4.068 -5.973) 7.228 1.486 ( 0.141 4.068 5.973) 7.228 1.678 ( 6.541 -0.309 -1.084) 6.637 1.678 ( 6.541 -0.309 1.084) 6.637 2.184 ( -1.046 -3.453 -2.303) 4.280 2.184 ( -1.046 -3.453 2.303) 4.280 2.237 ( -6.007 4.000 -7.369) 10.314 2.237 ( -6.007 4.000 7.369) 10.314 2.551 ( 0.003 3.614 -2.266) 4.266 2.551 ( 0.003 3.614 2.266) 4.266 2.943 ( -4.963 0.066 -5.400) 7.335 2.943 ( -4.963 0.066 5.400) 7.335 3.185 ( 0.418 5.196 -3.447) 6.249 3.185 ( 0.418 5.196 3.447) 6.249 5.058 ( -0.051 -3.340 -4.836) 5.877 5.058 ( -0.051 -3.340 4.836) 5.877 5.237 ( 2.148 5.335 -4.592) 7.359 5.237 ( 2.148 5.335 4.592) 7.359 6.658 ( 0.609 -0.165 -50.792) 50.796 6.658 ( 0.609 -0.165 50.792) 50.796 6.871 ( 0.586 -9.724 -19.353) 21.666 6.871 ( 0.586 -9.724 19.353) 21.666 9.528 ( 3.709 4.862 -16.309) 17.417 9.528 ( 3.709 4.862 16.309) 17.417 12.559 ( 2.940 -0.352 -9.161) 9.628 12.559 ( 2.940 -0.352 9.161) 9.628 13.697 ( 6.850 -0.251 -6.712) 9.593 13.697 ( 6.850 -0.251 6.712) 9.593 15.711 ( -9.580 3.839 -5.610) 11.747 15.711 ( -9.580 3.839 5.610) 11.747 16.948 ( -8.067 3.924 -22.311) 24.047 16.948 ( -8.067 3.924 22.311) 24.047 20.634 ( 0.391 -5.483 -5.088) 7.490 20.634 ( 0.391 -5.483 5.088) 7.490 ======================= Grid point 300 (92/105) ======================= q-point: ( 0.38 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.049 ( 6.576 4.070 -5.084) 9.256 1.049 ( 6.576 4.070 5.084) 9.256 1.417 ( 1.172 3.893 -7.255) 8.317 1.417 ( 1.172 3.893 7.255) 8.317 1.724 ( 0.497 0.777 -2.460) 2.627 1.724 ( 0.497 0.777 2.460) 2.627 2.074 ( -2.620 4.543 -7.286) 8.977 2.074 ( -2.620 4.543 7.286) 8.977 2.312 ( 1.698 -7.190 -3.654) 8.242 2.312 ( 1.698 -7.190 3.654) 8.242 2.462 ( -1.283 5.488 -4.450) 7.181 2.462 ( -1.283 5.488 4.450) 7.181 2.904 ( -1.406 0.578 -3.717) 4.016 2.904 ( -1.406 0.578 3.717) 4.016 3.074 ( -1.178 7.052 -4.550) 8.475 3.074 ( -1.178 7.052 4.550) 8.475 5.016 ( 0.354 7.393 -6.572) 9.898 5.016 ( 0.354 7.393 6.572) 9.898 5.263 ( 0.233 -5.925 -7.214) 9.338 5.263 ( 0.233 -5.925 7.214) 9.338 6.668 ( 0.576 -0.153 -50.252) 50.255 6.668 ( 0.576 -0.153 50.252) 50.255 7.057 ( 0.261 -11.047 -21.299) 23.994 7.057 ( 0.261 -11.047 21.299) 23.994 9.463 ( 3.689 7.832 -16.591) 18.714 9.463 ( 3.689 7.832 16.591) 18.714 12.593 ( 2.286 -0.056 -8.654) 8.951 12.593 ( 2.286 -0.056 8.654) 8.951 13.765 ( 5.307 0.636 -10.591) 11.864 13.765 ( 5.307 0.636 10.591) 11.864 15.530 ( -8.903 4.333 -4.211) 10.760 15.530 ( -8.903 4.333 4.211) 10.760 16.826 ( -4.467 1.841 -26.547) 26.983 16.826 ( -4.467 1.841 26.547) 26.983 20.736 ( -0.170 -6.149 -3.480) 7.068 20.736 ( -0.170 -6.149 3.480) 7.068 ======================= Grid point 302 (93/105) ======================= q-point: ( 0.50 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.000 ( 2.906 7.502 -2.155) 8.329 1.000 ( 2.906 7.502 2.155) 8.329 1.391 ( 0.141 1.668 -1.461) 2.221 1.391 ( 0.141 1.668 1.461) 2.221 1.678 ( -1.516 1.535 -2.822) 3.552 1.678 ( -1.516 1.535 2.822) 3.552 2.028 ( -2.016 -0.495 -5.668) 6.036 2.028 ( -2.016 -0.495 5.668) 6.036 2.331 ( -3.891 3.173 -4.129) 6.501 2.331 ( -3.891 3.173 4.129) 6.501 2.477 ( 7.135 -2.841 -1.435) 7.812 2.477 ( 7.135 -2.841 1.435) 7.812 2.872 ( -0.984 2.896 -6.908) 7.555 2.872 ( -0.984 2.896 6.908) 7.555 2.971 ( -0.255 2.444 -7.035) 7.452 2.971 ( -0.255 2.444 7.035) 7.452 4.908 ( 0.232 5.148 -8.328) 9.794 4.908 ( 0.232 5.148 8.328) 9.794 5.361 ( -0.464 -5.157 -8.092) 9.607 5.361 ( -0.464 -5.157 8.092) 9.607 6.674 ( 0.387 0.069 -49.764) 49.766 6.674 ( 0.387 0.069 49.764) 49.766 7.206 ( -0.428 -6.626 -23.001) 23.940 7.206 ( -0.428 -6.626 23.001) 23.940 9.370 ( 2.455 7.037 -16.827) 18.403 9.370 ( 2.455 7.037 16.827) 18.403 12.607 ( 1.041 0.735 -8.704) 8.797 12.607 ( 1.041 0.735 8.704) 8.797 13.781 ( 1.698 2.332 -12.825) 13.145 13.781 ( 1.698 2.332 12.825) 13.145 15.415 ( -4.205 -0.043 -11.454) 12.202 15.415 ( -4.205 -0.043 11.454) 12.202 16.786 ( -1.512 -0.634 -27.563) 27.611 16.786 ( -1.512 -0.634 27.563) 27.611 20.820 ( -0.015 -4.053 -3.016) 5.052 20.820 ( -0.015 -4.053 3.016) 5.052 ======================= Grid point 304 (94/105) ======================= q-point: (-0.38 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.900 ( -0.900 5.496 -6.937) 8.895 0.900 ( -0.900 5.496 6.937) 8.895 1.338 ( -2.378 1.940 -3.813) 4.895 1.338 ( -2.378 1.940 3.813) 4.895 1.683 ( 0.424 -1.174 -3.724) 3.928 1.683 ( 0.424 -1.174 3.724) 3.928 2.014 ( -2.097 -1.385 -1.526) 2.940 2.014 ( -2.097 -1.385 1.526) 2.940 2.261 ( -2.233 0.433 -3.525) 4.195 2.261 ( -2.233 0.433 3.525) 4.195 2.558 ( 4.752 2.788 -2.665) 6.120 2.558 ( 4.752 2.788 2.665) 6.120 2.818 ( -2.214 -1.225 -5.496) 6.051 2.818 ( -2.214 -1.225 5.496) 6.051 2.994 ( 2.876 -1.993 -5.680) 6.671 2.994 ( 2.876 -1.993 5.680) 6.671 4.865 ( 0.048 0.161 -8.306) 8.307 4.865 ( 0.048 0.161 8.306) 8.307 5.405 ( -0.260 -0.482 -8.037) 8.056 5.405 ( -0.260 -0.482 8.037) 8.056 6.673 ( 0.136 0.399 -49.737) 49.738 6.673 ( 0.136 0.399 49.737) 49.738 7.254 ( -0.796 0.043 -23.922) 23.936 7.254 ( -0.796 0.043 23.922) 23.936 9.306 ( 0.811 2.583 -17.211) 17.423 9.306 ( 0.811 2.583 17.211) 17.423 12.592 ( -0.155 1.596 -9.362) 9.499 12.592 ( -0.155 1.596 9.362) 9.499 13.732 ( -1.405 3.541 -11.083) 11.720 13.732 ( -1.405 3.541 11.083) 11.720 15.446 ( 0.471 -5.921 -11.184) 12.663 15.446 ( 0.471 -5.921 11.184) 12.663 16.804 ( 0.286 -2.244 -29.344) 29.431 16.804 ( 0.286 -2.244 29.344) 29.431 20.863 ( 0.526 -0.681 -3.207) 3.320 20.863 ( 0.526 -0.681 3.207) 3.320 ======================= Grid point 306 (95/105) ======================= q-point: (-0.25 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.809 ( -3.464 2.312 -9.566) 10.433 0.809 ( -3.464 2.312 9.566) 10.433 1.325 ( -0.548 -2.852 -8.765) 9.233 1.325 ( -0.548 -2.852 8.765) 9.233 1.657 ( -2.001 3.284 -3.917) 5.489 1.657 ( -2.001 3.284 3.917) 5.489 2.082 ( 2.405 -6.802 -3.653) 8.087 2.082 ( 2.405 -6.802 3.653) 8.087 2.270 ( -2.342 -4.626 -1.984) 5.552 2.270 ( -2.342 -4.626 1.984) 5.552 2.492 ( 0.709 7.435 -7.048) 10.269 2.492 ( 0.709 7.435 7.048) 10.269 2.879 ( -0.260 -6.371 -2.350) 6.795 2.879 ( -0.260 -6.371 2.350) 6.795 3.067 ( 2.365 -2.670 -3.741) 5.169 3.067 ( 2.365 -2.670 3.741) 5.169 4.904 ( -0.066 -4.790 -6.798) 8.316 4.904 ( -0.066 -4.790 6.798) 8.316 5.364 ( -0.076 5.374 -7.996) 9.634 5.364 ( -0.076 5.374 7.996) 9.634 6.665 ( -0.027 0.601 -50.314) 50.317 6.665 ( -0.027 0.601 50.314) 50.317 7.189 ( -0.537 6.661 -23.884) 24.801 7.189 ( -0.537 6.661 23.884) 24.801 9.311 ( -0.179 -2.800 -17.481) 17.705 9.311 ( -0.179 -2.800 17.481) 17.705 12.556 ( -0.632 2.014 -10.164) 10.381 12.556 ( -0.632 2.014 10.164) 10.381 13.651 ( -1.905 3.456 -7.238) 8.244 13.651 ( -1.905 3.456 7.238) 8.244 15.595 ( 1.886 -9.636 -5.245) 11.132 15.595 ( 1.886 -9.636 5.245) 11.132 16.867 ( 1.057 -4.662 -31.817) 32.174 16.867 ( 1.057 -4.662 31.817) 32.174 20.846 ( 0.558 3.653 -3.126) 4.840 20.846 ( 0.558 3.653 3.126) 4.840 ======================= Grid point 308 (96/105) ======================= q-point: (-0.12 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.767 ( -0.000 0.013 -7.772) 7.772 0.767 ( -0.000 0.013 7.772) 7.772 1.404 ( 0.000 -6.219 -10.863) 12.518 1.404 ( 0.000 -6.219 10.863) 12.518 1.575 ( -0.000 4.235 -4.804) 6.404 1.575 ( -0.000 4.235 4.805) 6.404 2.233 ( 0.000 -7.570 -1.916) 7.809 2.233 ( 0.000 -7.570 1.916) 7.809 2.364 ( 0.000 -7.773 -1.340) 7.888 2.364 ( 0.000 -7.773 1.340) 7.888 2.371 ( -0.000 6.043 -9.663) 11.397 2.371 ( -0.000 6.043 9.663) 11.397 2.985 ( 0.000 -6.019 -2.068) 6.365 2.985 ( 0.000 -6.019 2.068) 6.365 3.124 ( 0.000 -2.628 -4.178) 4.936 3.124 ( 0.000 -2.628 4.178) 4.936 5.016 ( 0.000 -8.660 -4.734) 9.870 5.016 ( 0.000 -8.660 4.734) 9.870 5.236 ( -0.000 9.423 -7.996) 12.359 5.236 ( -0.000 9.423 7.996) 12.359 6.655 ( -0.000 0.539 -51.103) 51.105 6.655 ( -0.000 0.539 51.103) 51.105 7.037 ( -0.000 10.948 -22.695) 25.198 7.037 ( -0.000 10.948 22.695) 25.198 9.383 ( 0.000 -5.587 -17.069) 17.960 9.383 ( 0.000 -5.587 17.069) 17.960 12.520 ( -0.000 1.685 -10.585) 10.718 12.520 ( -0.000 1.685 10.585) 10.718 13.590 ( -0.000 2.424 -4.133) 4.791 13.590 ( -0.000 2.424 4.133) 4.791 15.765 ( 0.000 -8.746 -6.174) 10.706 15.765 ( 0.000 -8.746 6.174) 10.706 16.981 ( 0.000 -8.169 -30.843) 31.907 16.981 ( 0.000 -8.169 30.843) 31.907 20.756 ( -0.000 7.407 -2.849) 7.937 20.756 ( -0.000 7.407 2.849) 7.937 ======================= Grid point 314 (97/105) ======================= q-point: ( 0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.095 ( 7.629 0.000 -0.854) 7.677 1.095 ( 7.629 0.000 0.854) 7.677 1.522 ( 0.243 0.000 -0.867) 0.900 1.522 ( 0.243 0.000 0.867) 0.900 1.742 ( 2.852 0.000 -3.033) 4.164 1.742 ( 2.852 0.000 3.033) 4.164 2.142 ( 0.432 0.000 -0.009) 0.432 2.142 ( 0.432 0.000 0.009) 0.432 2.218 ( -3.316 -0.000 -0.597) 3.369 2.218 ( -3.316 -0.000 0.597) 3.369 2.563 ( -3.267 -0.000 -1.741) 3.702 2.563 ( -3.267 -0.000 1.741) 3.702 2.892 ( -2.759 -0.000 -7.472) 7.965 2.892 ( -2.759 -0.000 7.472) 7.965 3.229 ( -1.178 -0.000 -5.110) 5.244 3.229 ( -1.178 -0.000 5.110) 5.244 5.029 ( 1.467 0.000 -0.924) 1.734 5.029 ( 1.467 0.000 0.924) 1.734 5.318 ( 0.986 0.000 -5.297) 5.388 5.318 ( 0.986 0.000 5.297) 5.388 6.665 ( 0.844 0.000 -50.414) 50.421 6.665 ( 0.844 0.000 50.414) 50.421 6.789 ( 0.753 0.000 -17.470) 17.487 6.789 ( 0.753 0.000 17.470) 17.487 9.622 ( 5.100 0.000 -16.214) 16.997 9.622 ( 5.100 0.000 16.214) 16.997 12.592 ( 3.173 0.000 -8.189) 8.782 12.592 ( 3.173 0.000 8.189) 8.782 13.778 ( 7.452 0.000 -9.631) 12.177 13.778 ( 7.452 0.000 9.631) 12.177 15.618 ( -12.272 -0.000 -2.842) 12.597 15.618 ( -12.272 -0.000 2.842) 12.597 16.880 ( -8.744 -0.000 -18.221) 20.211 16.880 ( -8.744 -0.000 18.221) 20.211 20.597 ( 1.244 0.000 -6.118) 6.243 20.597 ( 1.244 0.000 6.118) 6.243 ======================= Grid point 316 (98/105) ======================= q-point: ( 0.38 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.166 ( 6.469 1.358 -2.412) 7.036 1.166 ( 6.469 1.358 2.412) 7.036 1.491 ( -0.051 3.626 -6.150) 7.140 1.491 ( -0.051 3.626 6.150) 7.140 1.727 ( -3.165 0.755 -1.804) 3.720 1.727 ( -3.165 0.755 1.804) 3.720 2.109 ( -3.240 2.869 -7.794) 8.915 2.109 ( -3.240 2.869 7.794) 8.915 2.245 ( 2.652 -2.636 -1.234) 3.938 2.245 ( 2.652 -2.636 1.234) 3.938 2.515 ( 0.205 1.392 -4.592) 4.803 2.515 ( 0.205 1.392 4.592) 4.803 2.889 ( 0.023 -0.875 -4.046) 4.140 2.889 ( 0.023 -0.875 4.046) 4.140 3.159 ( -3.191 5.151 -4.708) 7.673 3.159 ( -3.191 5.151 4.708) 7.673 5.078 ( 1.754 -2.090 -4.667) 5.406 5.078 ( 1.754 -2.090 4.667) 5.406 5.257 ( -0.457 5.598 -5.988) 8.210 5.257 ( -0.457 5.598 5.988) 8.210 6.675 ( 0.788 0.019 -50.132) 50.138 6.675 ( 0.788 0.019 50.132) 50.138 6.883 ( 0.500 -9.326 -17.741) 20.049 6.883 ( 0.500 -9.326 17.741) 20.049 9.631 ( 5.020 5.815 -16.358) 18.072 9.631 ( 5.020 5.815 16.358) 18.072 12.623 ( 2.551 0.245 -7.541) 7.965 12.623 ( 2.551 0.245 7.541) 7.965 13.846 ( 5.816 1.208 -13.774) 15.000 13.846 ( 5.816 1.208 13.774) 15.001 15.463 ( -11.394 1.646 -4.812) 12.477 15.463 ( -11.394 1.646 4.812) 12.477 16.788 ( -5.659 0.552 -20.755) 21.520 16.788 ( -5.659 0.552 20.755) 21.520 20.649 ( 0.884 -4.263 -5.393) 6.931 20.649 ( 0.884 -4.263 5.393) 6.931 ======================= Grid point 318 (99/105) ======================= q-point: ( 0.50 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.165 ( 4.042 6.765 -1.167) 7.967 1.165 ( 4.042 6.765 1.167) 7.967 1.427 ( -1.049 2.890 -3.489) 4.650 1.427 ( -1.049 2.890 3.489) 4.650 1.676 ( -2.523 0.579 -2.016) 3.281 1.676 ( -2.523 0.579 2.016) 3.281 2.021 ( -2.475 3.366 -10.563) 11.359 2.021 ( -2.475 3.366 10.563) 11.359 2.275 ( -4.053 -2.503 -2.283) 5.283 2.275 ( -4.053 -2.503 2.283) 5.283 2.572 ( 10.182 0.183 -2.207) 10.420 2.572 ( 10.182 0.183 2.207) 10.420 2.900 ( 0.268 0.355 -3.153) 3.185 2.900 ( 0.268 0.355 3.153) 3.185 3.015 ( -4.338 5.911 -4.828) 8.779 3.015 ( -4.338 5.911 4.828) 8.779 5.033 ( 1.009 8.592 -7.415) 11.394 5.033 ( 1.009 8.592 7.415) 11.394 5.254 ( -0.863 -5.924 -8.004) 9.995 5.254 ( -0.863 -5.924 8.004) 9.995 6.681 ( 0.546 0.119 -49.879) 49.882 6.681 ( 0.546 0.119 49.879) 49.882 7.057 ( -0.201 -10.406 -19.888) 22.447 7.057 ( -0.201 -10.406 19.888) 22.447 9.548 ( 3.428 9.559 -16.617) 19.474 9.548 ( 3.428 9.559 16.617) 19.474 12.636 ( 1.419 0.965 -7.645) 7.836 12.636 ( 1.419 0.965 7.645) 7.836 13.856 ( 2.558 3.436 -16.449) 16.997 13.856 ( 2.558 3.436 16.449) 16.997 15.348 ( -6.428 -0.568 -12.473) 14.043 15.348 ( -6.428 -0.568 12.473) 14.043 16.749 ( -2.371 -1.131 -23.447) 23.594 16.749 ( -2.371 -1.131 23.447) 23.594 20.739 ( 0.334 -5.436 -4.624) 7.144 20.739 ( 0.334 -5.436 4.624) 7.144 ======================= Grid point 320 (100/105) ======================= q-point: (-0.38 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.043 ( 0.949 10.356 -6.395) 12.208 1.043 ( 0.949 10.356 6.395) 12.208 1.362 ( -1.605 3.287 -3.452) 5.029 1.362 ( -1.605 3.287 3.452) 5.029 1.674 ( 0.683 -1.005 -3.893) 4.078 1.674 ( 0.683 -1.005 3.893) 4.078 1.962 ( -2.567 -0.240 -7.605) 8.030 1.962 ( -2.567 -0.240 7.605) 8.030 2.262 ( -1.652 0.321 -4.461) 4.768 2.262 ( -1.652 0.321 4.461) 4.768 2.664 ( 7.973 2.304 -1.223) 8.389 2.664 ( 7.973 2.304 1.223) 8.389 2.818 ( -4.157 4.839 -2.767) 6.953 2.818 ( -4.157 4.839 2.767) 6.953 2.972 ( 0.169 -2.774 -3.513) 4.479 2.972 ( 0.169 -2.774 3.513) 4.479 4.914 ( 0.214 5.617 -8.369) 10.081 4.914 ( 0.214 5.617 8.369) 10.081 5.349 ( -0.385 -5.419 -9.142) 10.635 5.349 ( -0.385 -5.419 9.142) 10.635 6.682 ( 0.221 0.348 -49.639) 49.641 6.682 ( 0.221 0.348 49.639) 49.641 7.193 ( -0.440 -6.249 -22.016) 22.890 7.193 ( -0.440 -6.249 22.016) 22.890 9.417 ( 1.333 8.807 -17.045) 19.232 9.417 ( 1.333 8.807 17.045) 19.232 12.623 ( 0.367 1.800 -8.527) 8.723 12.623 ( 0.367 1.800 8.527) 8.723 13.797 ( 0.069 5.027 -14.860) 15.687 13.797 ( 0.069 5.027 14.860) 15.687 15.349 ( -1.516 -4.714 -14.441) 15.266 15.349 ( -1.516 -4.714 14.441) 15.266 16.764 ( -0.476 -2.380 -26.252) 26.364 16.764 ( -0.476 -2.380 26.252) 26.364 20.824 ( 0.197 -4.229 -4.377) 6.089 20.824 ( 0.197 -4.229 4.377) 6.089 ======================= Grid point 322 (101/105) ======================= q-point: (-0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.885 ( -0.000 8.442 -9.819) 12.950 0.885 ( -0.000 8.442 9.819) 12.950 1.308 ( -0.000 1.391 -6.569) 6.714 1.308 ( -0.000 1.391 6.569) 6.714 1.685 ( -0.000 0.809 -3.823) 3.907 1.685 ( -0.000 0.809 3.823) 3.907 1.991 ( 0.000 -4.869 -4.132) 6.386 1.991 ( 0.000 -4.869 4.132) 6.386 2.232 ( -0.000 1.199 -2.960) 3.194 2.232 ( -0.000 1.199 2.960) 3.194 2.624 ( -0.000 7.321 -6.006) 9.470 2.624 ( -0.000 7.321 6.006) 9.470 2.785 ( 0.000 -3.868 -2.369) 4.536 2.785 ( 0.000 -3.868 2.369) 4.536 3.032 ( 0.000 -3.341 -4.055) 5.254 3.032 ( 0.000 -3.341 4.055) 5.254 4.866 ( -0.000 0.313 -7.975) 7.981 4.866 ( -0.000 0.313 7.975) 7.981 5.402 ( 0.000 -0.744 -8.633) 8.665 5.402 ( 0.000 -0.744 8.633) 8.665 6.675 ( -0.000 0.569 -49.763) 49.767 6.675 ( -0.000 0.569 49.763) 49.767 7.242 ( -0.000 0.093 -23.535) 23.535 7.242 ( -0.000 0.093 23.535) 23.535 9.317 ( -0.000 3.624 -17.515) 17.886 9.317 ( -0.000 3.624 17.515) 17.886 12.590 ( -0.000 2.274 -9.594) 9.860 12.590 ( -0.000 2.274 9.594) 9.860 13.712 ( -0.000 4.891 -10.749) 11.809 13.712 ( -0.000 4.891 10.749) 11.809 15.452 ( 0.000 -8.241 -11.060) 13.792 15.452 ( 0.000 -8.241 11.060) 13.792 16.808 ( 0.000 -3.188 -29.549) 29.721 16.808 ( 0.000 -3.188 29.549) 29.721 20.870 ( 0.000 -0.982 -4.119) 4.234 20.870 ( 0.000 -0.982 4.119) 4.234 ======================= Grid point 332 (102/105) ======================= q-point: ( 0.38 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.247 ( 6.468 0.000 -0.396) 6.481 1.247 ( 6.468 0.000 0.396) 6.481 1.515 ( -1.894 -0.000 -2.633) 3.244 1.515 ( -1.894 -0.000 2.633) 3.244 1.676 ( -5.697 -0.000 -1.442) 5.877 1.676 ( -5.697 -0.000 1.442) 5.877 2.106 ( -0.450 -0.000 -2.117) 2.164 2.106 ( -0.450 -0.000 2.117) 2.164 2.250 ( -2.075 -0.000 -2.972) 3.625 2.250 ( -2.075 -0.000 2.972) 3.625 2.539 ( 4.997 0.000 -0.551) 5.027 2.539 ( 4.997 0.000 0.551) 5.027 2.895 ( 2.310 0.000 -5.037) 5.541 2.895 ( 2.310 0.000 5.037) 5.541 3.152 ( -5.727 -0.000 -4.154) 7.075 3.152 ( -5.727 -0.000 4.154) 7.075 5.072 ( 2.081 0.000 -0.118) 2.084 5.072 ( 2.081 0.000 0.118) 2.084 5.314 ( -1.043 -0.000 -6.703) 6.783 5.314 ( -1.043 -0.000 6.703) 6.783 6.684 ( 0.671 0.000 -50.134) 50.138 6.684 ( 0.671 0.000 50.134) 50.138 6.806 ( 0.674 0.000 -15.921) 15.935 6.806 ( 0.674 0.000 15.921) 15.935 9.737 ( 4.557 0.000 -16.311) 16.936 9.737 ( 4.557 0.000 16.311) 16.936 12.652 ( 2.011 0.000 -6.632) 6.930 12.652 ( 2.011 0.000 6.632) 6.930 13.918 ( 4.560 0.000 -18.139) 18.703 13.918 ( 4.560 0.000 18.139) 18.703 15.350 ( -10.072 -0.000 -9.589) 13.907 15.350 ( -10.072 -0.000 9.589) 13.907 16.732 ( -4.333 -0.000 -17.682) 18.205 16.732 ( -4.333 -0.000 17.682) 18.205 20.625 ( 1.091 0.000 -5.945) 6.045 20.625 ( 1.091 0.000 5.945) 6.045 ======================= Grid point 334 (103/105) ======================= q-point: ( 0.50 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.300 ( 5.752 3.118 -1.219) 6.656 1.300 ( 5.752 3.118 1.219) 6.656 1.445 ( -4.651 2.586 -3.178) 6.198 1.445 ( -4.651 2.586 3.178) 6.198 1.640 ( -2.123 -1.173 -3.664) 4.394 1.640 ( -2.123 -1.173 3.664) 4.394 2.082 ( 0.420 4.618 -9.245) 10.342 2.082 ( 0.420 4.618 9.245) 10.342 2.199 ( -3.793 -1.045 -2.052) 4.437 2.199 ( -3.793 -1.045 2.052) 4.437 2.646 ( 6.982 -3.675 -1.015) 7.955 2.646 ( 6.982 -3.675 1.015) 7.955 2.921 ( 3.038 1.207 -1.565) 3.624 2.921 ( 3.038 1.207 1.565) 3.624 3.042 ( -6.719 4.233 -2.720) 8.394 3.042 ( -6.719 4.233 2.720) 8.394 5.127 ( 2.146 -3.149 -5.112) 6.376 5.127 ( 2.146 -3.149 5.112) 6.376 5.226 ( -1.807 7.373 -6.882) 10.246 5.226 ( -1.807 7.373 6.882) 10.246 6.689 ( 0.371 0.102 -50.016) 50.017 6.689 ( 0.371 0.102 50.016) 50.017 6.891 ( 0.182 -8.655 -16.731) 18.838 6.891 ( 0.182 -8.655 16.731) 18.838 9.722 ( 2.451 6.588 -16.421) 17.862 9.722 ( 2.451 6.588 16.421) 17.862 12.664 ( 0.976 0.645 -6.507) 6.611 12.664 ( 0.976 0.645 6.507) 6.611 13.935 ( 1.983 2.580 -20.907) 21.159 13.935 ( 1.983 2.580 20.907) 21.159 15.268 ( -4.983 -0.844 -14.886) 15.721 15.268 ( -4.983 -0.844 14.886) 15.721 16.705 ( -1.825 -0.998 -18.922) 19.036 16.705 ( -1.825 -0.998 18.922) 19.036 20.666 ( 0.484 -3.601 -5.616) 6.689 20.666 ( 0.484 -3.601 5.616) 6.689 ======================= Grid point 336 (104/105) ======================= q-point: (-0.38 -0.62 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.220 ( -0.000 9.499 -5.943) 11.205 1.220 ( -0.000 9.499 5.943) 11.205 1.393 ( -0.000 1.418 -2.498) 2.873 1.393 ( -0.000 1.418 2.498) 2.873 1.655 ( 0.000 -1.593 -4.436) 4.713 1.655 ( 0.000 -1.593 4.436) 4.713 1.986 ( -0.000 4.979 -11.405) 12.444 1.986 ( -0.000 4.979 11.405) 12.444 2.224 ( 0.000 -3.032 -3.728) 4.805 2.224 ( 0.000 -3.032 3.728) 4.805 2.756 ( 0.000 -1.906 -1.428) 2.381 2.756 ( 0.000 -1.906 1.428) 2.381 2.872 ( -0.000 6.973 -2.182) 7.307 2.872 ( -0.000 6.973 2.182) 7.307 2.942 ( -0.000 0.417 -1.611) 1.665 2.942 ( -0.000 0.417 1.611) 1.665 5.048 ( -0.000 9.963 -7.842) 12.679 5.048 ( -0.000 9.963 7.842) 12.679 5.241 ( 0.000 -6.878 -8.614) 11.023 5.241 ( 0.000 -6.878 8.614) 11.023 6.688 ( -0.000 0.225 -49.822) 49.823 6.688 ( -0.000 0.225 49.822) 49.823 7.053 ( 0.000 -9.988 -19.284) 21.717 7.053 ( 0.000 -9.988 19.284) 21.717 9.591 ( -0.000 10.313 -16.681) 19.612 9.591 ( -0.000 10.313 16.681) 19.612 12.652 ( -0.000 1.375 -7.329) 7.457 12.652 ( -0.000 1.375 7.329) 7.457 13.882 ( -0.000 4.750 -19.204) 19.783 13.882 ( -0.000 4.750 19.204) 19.783 15.273 ( 0.000 -2.949 -16.290) 16.555 15.273 ( 0.000 -2.949 16.290) 16.555 16.722 ( 0.000 -2.104 -22.294) 22.393 16.722 ( 0.000 -2.104 22.294) 22.394 20.744 ( 0.000 -5.194 -5.093) 7.275 20.744 ( 0.000 -5.194 5.093) 7.275 ======================= Grid point 354 (105/105) ======================= 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 3.36e-05 3.36e-05 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.398 ( 0.000 0.000 -0.207) 0.207 1.398 ( 0.000 0.000 0.207) 0.207 1.398 ( -0.000 -0.000 -0.214) 0.214 1.398 ( -0.000 -0.000 0.214) 0.214 1.616 ( 0.000 0.000 -4.938) 4.938 1.616 ( 0.000 0.000 4.938) 4.938 2.148 ( 0.000 0.000 -6.655) 6.655 2.148 ( 0.000 0.000 6.655) 6.655 2.153 ( -0.000 -0.000 -0.096) 0.096 2.153 ( -0.000 -0.000 0.096) 0.096 2.641 ( 0.000 0.000 -2.712) 2.712 2.641 ( 0.000 0.000 2.712) 2.712 2.987 ( 0.000 0.000 -1.780) 1.780 2.987 ( 0.000 0.000 1.780) 1.780 3.007 ( 0.000 0.000 -1.141) 1.141 3.007 ( 0.000 0.000 1.141) 1.141 5.101 ( 0.000 0.000 -0.674) 0.674 5.101 ( 0.000 0.000 0.674) 0.674 5.296 ( 0.000 0.000 -7.176) 7.176 5.296 ( 0.000 0.000 7.176) 7.176 6.692 ( 0.000 0.000 -50.102) 50.102 6.692 ( 0.000 0.000 50.102) 50.102 6.815 ( 0.000 0.000 -15.323) 15.323 6.815 ( 0.000 0.000 15.323) 15.323 9.793 ( 0.000 0.000 -16.354) 16.354 9.793 ( 0.000 0.000 16.354) 16.354 12.675 ( 0.000 0.000 -5.991) 5.991 12.675 ( 0.000 0.000 5.991) 5.991 13.969 ( 0.000 0.000 -23.183) 23.183 13.969 ( 0.000 0.000 23.183) 23.183 15.230 ( 0.000 0.000 -16.465) 16.465 15.230 ( 0.000 0.000 16.465) 16.465 16.685 ( 0.000 0.000 -16.947) 16.947 16.685 ( 0.000 0.000 16.947) 16.947 20.639 ( 0.000 0.000 -5.897) 5.897 20.639 ( 0.000 0.000 5.897) 5.897 =================== 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 3/18432 10.0 71.164 72.011 59.611 0.000 0.000 0.000 3/18432 20.0 11.612 13.006 13.062 0.000 0.000 0.000 3/18432 30.0 5.286 6.286 6.893 0.000 0.000 0.000 3/18432 40.0 3.411 4.208 5.032 0.000 0.000 0.000 3/18432 50.0 2.546 3.239 4.406 0.000 0.000 0.000 3/18432 60.0 2.047 2.683 4.281 0.000 0.000 0.000 3/18432 70.0 1.720 2.321 4.356 0.000 0.000 0.000 3/18432 80.0 1.490 2.064 4.484 0.000 0.000 0.000 3/18432 90.0 1.320 1.871 4.601 0.000 0.000 0.000 3/18432 100.0 1.190 1.720 4.683 0.000 0.000 0.000 3/18432 110.0 1.088 1.598 4.725 0.000 0.000 0.000 3/18432 120.0 1.005 1.498 4.732 0.000 0.000 0.000 3/18432 130.0 0.937 1.413 4.708 0.000 0.000 0.000 3/18432 140.0 0.880 1.341 4.661 0.000 0.000 0.000 3/18432 150.0 0.832 1.278 4.597 0.000 0.000 0.000 3/18432 160.0 0.790 1.224 4.520 0.000 0.000 0.000 3/18432 170.0 0.754 1.175 4.434 0.000 0.000 0.000 3/18432 180.0 0.722 1.132 4.342 0.000 0.000 0.000 3/18432 190.0 0.694 1.092 4.247 0.000 0.000 0.000 3/18432 200.0 0.668 1.057 4.150 0.000 0.000 0.000 3/18432 210.0 0.644 1.024 4.052 0.000 0.000 0.000 3/18432 220.0 0.623 0.993 3.955 0.000 0.000 0.000 3/18432 230.0 0.603 0.965 3.860 0.000 0.000 0.000 3/18432 240.0 0.585 0.938 3.766 0.000 0.000 0.000 3/18432 250.0 0.568 0.913 3.675 0.000 0.000 0.000 3/18432 260.0 0.552 0.889 3.586 0.000 0.000 0.000 3/18432 270.0 0.537 0.867 3.499 0.000 0.000 0.000 3/18432 280.0 0.523 0.846 3.415 0.000 0.000 0.000 3/18432 290.0 0.510 0.826 3.334 0.000 0.000 0.000 3/18432 300.0 0.497 0.806 3.256 0.000 0.000 0.000 3/18432 310.0 0.485 0.788 3.181 0.000 0.000 0.000 3/18432 320.0 0.474 0.770 3.108 0.000 0.000 0.000 3/18432 330.0 0.463 0.753 3.038 0.000 0.000 0.000 3/18432 340.0 0.452 0.737 2.970 0.000 0.000 0.000 3/18432 350.0 0.442 0.722 2.905 0.000 0.000 0.000 3/18432 360.0 0.433 0.707 2.842 0.000 0.000 0.000 3/18432 370.0 0.424 0.692 2.781 0.000 0.000 0.000 3/18432 380.0 0.415 0.679 2.723 0.000 0.000 0.000 3/18432 390.0 0.407 0.665 2.667 0.000 0.000 0.000 3/18432 400.0 0.399 0.652 2.612 0.000 0.000 0.000 3/18432 410.0 0.391 0.640 2.560 0.000 0.000 0.000 3/18432 420.0 0.383 0.628 2.509 0.000 0.000 0.000 3/18432 430.0 0.376 0.617 2.460 0.000 0.000 0.000 3/18432 440.0 0.369 0.605 2.413 0.000 0.000 0.000 3/18432 450.0 0.362 0.595 2.368 0.000 0.000 0.000 3/18432 460.0 0.356 0.584 2.324 0.000 0.000 0.000 3/18432 470.0 0.350 0.574 2.281 0.000 0.000 0.000 3/18432 480.0 0.344 0.564 2.240 0.000 0.000 0.000 3/18432 490.0 0.338 0.555 2.201 0.000 0.000 0.000 3/18432 500.0 0.332 0.545 2.162 0.000 0.000 0.000 3/18432 510.0 0.326 0.537 2.125 0.000 0.000 0.000 3/18432 520.0 0.321 0.528 2.089 0.000 0.000 0.000 3/18432 530.0 0.316 0.520 2.054 0.000 0.000 0.000 3/18432 540.0 0.311 0.511 2.020 0.000 0.000 0.000 3/18432 550.0 0.306 0.503 1.987 0.000 0.000 0.000 3/18432 560.0 0.301 0.496 1.956 0.000 0.000 0.000 3/18432 570.0 0.297 0.488 1.925 0.000 0.000 0.000 3/18432 580.0 0.292 0.481 1.895 0.000 0.000 0.000 3/18432 590.0 0.288 0.474 1.866 0.000 0.000 0.000 3/18432 600.0 0.284 0.467 1.837 0.000 0.000 0.000 3/18432 610.0 0.280 0.460 1.810 0.000 0.000 0.000 3/18432 620.0 0.276 0.454 1.783 0.000 0.000 0.000 3/18432 630.0 0.272 0.448 1.757 0.000 0.000 0.000 3/18432 640.0 0.268 0.442 1.732 0.000 0.000 0.000 3/18432 650.0 0.264 0.436 1.708 0.000 0.000 0.000 3/18432 660.0 0.261 0.430 1.684 0.000 0.000 0.000 3/18432 670.0 0.257 0.424 1.661 0.000 0.000 0.000 3/18432 680.0 0.254 0.418 1.638 0.000 0.000 0.000 3/18432 690.0 0.251 0.413 1.616 0.000 0.000 0.000 3/18432 700.0 0.247 0.408 1.594 0.000 0.000 0.000 3/18432 710.0 0.244 0.403 1.574 0.000 0.000 0.000 3/18432 720.0 0.241 0.398 1.553 0.000 0.000 0.000 3/18432 730.0 0.238 0.393 1.533 0.000 0.000 0.000 3/18432 740.0 0.235 0.388 1.514 0.000 0.000 0.000 3/18432 750.0 0.232 0.383 1.495 0.000 0.000 0.000 3/18432 760.0 0.230 0.379 1.476 0.000 0.000 0.000 3/18432 770.0 0.227 0.374 1.458 0.000 0.000 0.000 3/18432 780.0 0.224 0.370 1.441 0.000 0.000 0.000 3/18432 790.0 0.222 0.365 1.424 0.000 0.000 0.000 3/18432 800.0 0.219 0.361 1.407 0.000 0.000 0.000 3/18432 810.0 0.216 0.357 1.390 0.000 0.000 0.000 3/18432 820.0 0.214 0.353 1.374 0.000 0.000 0.000 3/18432 830.0 0.212 0.349 1.359 0.000 0.000 0.000 3/18432 840.0 0.209 0.345 1.343 0.000 0.000 0.000 3/18432 850.0 0.207 0.342 1.328 0.000 0.000 0.000 3/18432 860.0 0.205 0.338 1.313 0.000 0.000 0.000 3/18432 870.0 0.203 0.334 1.299 0.000 0.000 0.000 3/18432 880.0 0.200 0.331 1.285 0.000 0.000 0.000 3/18432 890.0 0.198 0.327 1.271 0.000 0.000 0.000 3/18432 900.0 0.196 0.324 1.258 0.000 0.000 0.000 3/18432 910.0 0.194 0.321 1.244 0.000 0.000 0.000 3/18432 920.0 0.192 0.317 1.232 0.000 0.000 0.000 3/18432 930.0 0.190 0.314 1.219 0.000 0.000 0.000 3/18432 940.0 0.188 0.311 1.206 0.000 0.000 0.000 3/18432 950.0 0.187 0.308 1.194 0.000 0.000 0.000 3/18432 960.0 0.185 0.305 1.182 0.000 0.000 0.000 3/18432 970.0 0.183 0.302 1.171 0.000 0.000 0.000 3/18432 980.0 0.181 0.299 1.159 0.000 0.000 0.000 3/18432 990.0 0.180 0.296 1.148 0.000 0.000 0.000 3/18432 1000.0 0.178 0.294 1.137 0.000 0.000 0.000 3/18432 Thermal conductivity related properties were written into "kappa-m888.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:02:29]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|