----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 19:17:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/a (88) Number of symmetry operations in supercell: 64 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.990384940000000 2.990384940000000 5.018159715000000 b 2.990384940000000 -2.990384940000000 5.018159715000000 c 2.990384940000000 2.990384940000000 -5.018159715000000 Atomic positions (fractional): *1 O 0.04328792762726 0.40446143496468 0.04695755270410 15.999 2 O 0.74633037492316 0.29328792762726 0.13882649266258 15.999 3 O 0.15446143496467 0.60750388226058 0.86117350733742 15.999 4 O 0.35750388226058 0.99633037492316 0.95304244729590 15.999 5 O 0.70671207237274 0.84553856503532 0.45304244729590 15.999 6 O 0.00366962507684 0.95671207237274 0.36117350733742 15.999 7 O 0.39249611773942 0.25366962507684 0.54695755270410 15.999 8 O 0.59553856503532 0.64249611773942 0.63882649266258 15.999 *9 Ca 0.75000000000000 0.25000000000000 0.50000000000000 40.078 10 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 *11 Au 0.37500000000000 0.62500000000000 0.75000000000000 196.967 12 Au 0.37500000000000 0.12500000000000 0.75000000000000 196.967 13 Au 0.87500000000000 0.62500000000000 0.25000000000000 196.967 14 Au 0.37500000000000 0.62500000000000 0.25000000000000 196.967 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.980769880000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.980769880000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.036319430000001 Atomic positions (fractional): *1 O 0.20406553002076 0.84289202268334 0.20039590494392 15.999 > 1 2 O 0.84289202268334 0.29593446997924 0.45039590494392 15.999 > 2 3 O 0.15710797731666 0.70406553002076 0.45039590494392 15.999 > 3 4 O 0.79593446997924 0.15710797731666 0.20039590494392 15.999 > 4 5 O 0.79593446997924 0.65710797731666 0.04960409505608 15.999 > 5 6 O 0.65710797731666 0.70406553002076 0.29960409505608 15.999 > 6 7 O 0.20406553002076 0.34289202268334 0.04960409505608 15.999 > 7 8 O 0.34289202268334 0.29593446997924 0.29960409505608 15.999 > 8 9 O 0.70406553002076 0.34289202268334 0.70039590494392 15.999 > 1 10 O 0.34289202268334 0.79593446997924 0.95039590494392 15.999 > 2 11 O 0.65710797731666 0.20406553002076 0.95039590494392 15.999 > 3 12 O 0.29593446997924 0.65710797731666 0.70039590494392 15.999 > 4 13 O 0.29593446997924 0.15710797731666 0.54960409505608 15.999 > 5 14 O 0.15710797731666 0.20406553002076 0.79960409505608 15.999 > 6 15 O 0.70406553002076 0.84289202268334 0.54960409505608 15.999 > 7 16 O 0.84289202268334 0.79593446997924 0.79960409505608 15.999 > 8 *17 Ca 0.00000000000000 0.50000000000000 0.25000000000000 40.078 > 9 18 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 10 19 Ca 0.50000000000000 0.00000000000000 0.75000000000000 40.078 > 9 20 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 > 10 *21 Au 0.50000000000000 0.25000000000000 0.12500000000000 196.967 > 11 22 Au 0.75000000000000 0.00000000000000 0.37500000000000 196.967 > 12 23 Au 0.50000000000000 0.75000000000000 0.12500000000000 196.967 > 13 24 Au 0.25000000000000 0.00000000000000 0.37500000000000 196.967 > 14 25 Au 0.00000000000000 0.75000000000000 0.62500000000000 196.967 > 11 26 Au 0.25000000000000 0.50000000000000 0.87500000000000 196.967 > 12 27 Au 0.00000000000000 0.25000000000000 0.62500000000000 196.967 > 13 28 Au 0.75000000000000 0.50000000000000 0.87500000000000 196.967 > 14 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.961539760000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.961539760000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.036319430000001 Atomic positions (fractional): *1 O 0.10203276501038 0.42144601134167 0.20039590494392 15.999 > 1 2 O 0.60203276501038 0.42144601134167 0.20039590494392 15.999 > 1 3 O 0.10203276501038 0.92144601134167 0.20039590494392 15.999 > 1 4 O 0.60203276501038 0.92144601134167 0.20039590494392 15.999 > 1 5 O 0.42144601134167 0.14796723498962 0.45039590494392 15.999 > 2 6 O 0.92144601134167 0.14796723498962 0.45039590494392 15.999 > 2 7 O 0.42144601134167 0.64796723498962 0.45039590494392 15.999 > 2 8 O 0.92144601134167 0.64796723498962 0.45039590494392 15.999 > 2 9 O 0.07855398865833 0.35203276501038 0.45039590494392 15.999 > 3 10 O 0.57855398865833 0.35203276501038 0.45039590494392 15.999 > 3 11 O 0.07855398865833 0.85203276501038 0.45039590494392 15.999 > 3 12 O 0.57855398865833 0.85203276501038 0.45039590494392 15.999 > 3 13 O 0.39796723498962 0.07855398865833 0.20039590494392 15.999 > 4 14 O 0.89796723498962 0.07855398865833 0.20039590494392 15.999 > 4 15 O 0.39796723498962 0.57855398865833 0.20039590494392 15.999 > 4 16 O 0.89796723498962 0.57855398865833 0.20039590494392 15.999 > 4 17 O 0.39796723498962 0.32855398865833 0.04960409505608 15.999 > 5 18 O 0.89796723498962 0.32855398865833 0.04960409505608 15.999 > 5 19 O 0.39796723498962 0.82855398865833 0.04960409505608 15.999 > 5 20 O 0.89796723498962 0.82855398865833 0.04960409505608 15.999 > 5 21 O 0.32855398865833 0.35203276501038 0.29960409505608 15.999 > 6 22 O 0.82855398865833 0.35203276501038 0.29960409505608 15.999 > 6 23 O 0.32855398865833 0.85203276501038 0.29960409505608 15.999 > 6 24 O 0.82855398865833 0.85203276501038 0.29960409505608 15.999 > 6 25 O 0.10203276501038 0.17144601134167 0.04960409505608 15.999 > 7 26 O 0.60203276501038 0.17144601134167 0.04960409505608 15.999 > 7 27 O 0.10203276501038 0.67144601134167 0.04960409505608 15.999 > 7 28 O 0.60203276501038 0.67144601134167 0.04960409505608 15.999 > 7 29 O 0.17144601134167 0.14796723498962 0.29960409505608 15.999 > 8 30 O 0.67144601134167 0.14796723498962 0.29960409505608 15.999 > 8 31 O 0.17144601134167 0.64796723498962 0.29960409505608 15.999 > 8 32 O 0.67144601134167 0.64796723498962 0.29960409505608 15.999 > 8 33 O 0.35203276501038 0.17144601134167 0.70039590494392 15.999 > 1 34 O 0.85203276501038 0.17144601134167 0.70039590494392 15.999 > 1 35 O 0.35203276501038 0.67144601134167 0.70039590494392 15.999 > 1 36 O 0.85203276501038 0.67144601134167 0.70039590494392 15.999 > 1 37 O 0.17144601134167 0.39796723498962 0.95039590494392 15.999 > 2 38 O 0.67144601134167 0.39796723498962 0.95039590494392 15.999 > 2 39 O 0.17144601134167 0.89796723498962 0.95039590494392 15.999 > 2 40 O 0.67144601134167 0.89796723498962 0.95039590494392 15.999 > 2 41 O 0.32855398865833 0.10203276501038 0.95039590494392 15.999 > 3 42 O 0.82855398865833 0.10203276501038 0.95039590494392 15.999 > 3 43 O 0.32855398865833 0.60203276501038 0.95039590494392 15.999 > 3 44 O 0.82855398865833 0.60203276501038 0.95039590494392 15.999 > 3 45 O 0.14796723498962 0.32855398865833 0.70039590494392 15.999 > 4 46 O 0.64796723498962 0.32855398865833 0.70039590494392 15.999 > 4 47 O 0.14796723498962 0.82855398865833 0.70039590494392 15.999 > 4 48 O 0.64796723498962 0.82855398865833 0.70039590494392 15.999 > 4 49 O 0.14796723498962 0.07855398865833 0.54960409505608 15.999 > 5 50 O 0.64796723498962 0.07855398865833 0.54960409505608 15.999 > 5 51 O 0.14796723498962 0.57855398865833 0.54960409505608 15.999 > 5 52 O 0.64796723498962 0.57855398865833 0.54960409505608 15.999 > 5 53 O 0.07855398865833 0.10203276501038 0.79960409505608 15.999 > 6 54 O 0.57855398865833 0.10203276501038 0.79960409505608 15.999 > 6 55 O 0.07855398865833 0.60203276501038 0.79960409505608 15.999 > 6 56 O 0.57855398865833 0.60203276501038 0.79960409505608 15.999 > 6 57 O 0.35203276501038 0.42144601134167 0.54960409505608 15.999 > 7 58 O 0.85203276501038 0.42144601134167 0.54960409505608 15.999 > 7 59 O 0.35203276501038 0.92144601134167 0.54960409505608 15.999 > 7 60 O 0.85203276501038 0.92144601134167 0.54960409505608 15.999 > 7 61 O 0.42144601134167 0.39796723498962 0.79960409505608 15.999 > 8 62 O 0.92144601134167 0.39796723498962 0.79960409505608 15.999 > 8 63 O 0.42144601134167 0.89796723498962 0.79960409505608 15.999 > 8 64 O 0.92144601134167 0.89796723498962 0.79960409505608 15.999 > 8 *65 Ca 0.00000000000000 0.25000000000000 0.25000000000000 40.078 > 9 66 Ca 0.50000000000000 0.25000000000000 0.25000000000000 40.078 > 9 67 Ca 0.00000000000000 0.75000000000000 0.25000000000000 40.078 > 9 68 Ca 0.50000000000000 0.75000000000000 0.25000000000000 40.078 > 9 69 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 10 70 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 > 10 71 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 > 10 72 Ca 0.50000000000000 0.50000000000000 0.00000000000000 40.078 > 10 73 Ca 0.25000000000000 0.00000000000000 0.75000000000000 40.078 > 9 74 Ca 0.75000000000000 0.00000000000000 0.75000000000000 40.078 > 9 75 Ca 0.25000000000000 0.50000000000000 0.75000000000000 40.078 > 9 76 Ca 0.75000000000000 0.50000000000000 0.75000000000000 40.078 > 9 77 Ca 0.25000000000000 0.25000000000000 0.50000000000000 40.078 > 10 78 Ca 0.75000000000000 0.25000000000000 0.50000000000000 40.078 > 10 79 Ca 0.25000000000000 0.75000000000000 0.50000000000000 40.078 > 10 80 Ca 0.75000000000000 0.75000000000000 0.50000000000000 40.078 > 10 *81 Au 0.25000000000000 0.12500000000000 0.12500000000000 196.967 > 11 82 Au 0.75000000000000 0.12500000000000 0.12500000000000 196.967 > 11 83 Au 0.25000000000000 0.62500000000000 0.12500000000000 196.967 > 11 84 Au 0.75000000000000 0.62500000000000 0.12500000000000 196.967 > 11 85 Au 0.37500000000000 0.00000000000000 0.37500000000000 196.967 > 12 86 Au 0.87500000000000 0.00000000000000 0.37500000000000 196.967 > 12 87 Au 0.37500000000000 0.50000000000000 0.37500000000000 196.967 > 12 88 Au 0.87500000000000 0.50000000000000 0.37500000000000 196.967 > 12 89 Au 0.25000000000000 0.37500000000000 0.12500000000000 196.967 > 13 90 Au 0.75000000000000 0.37500000000000 0.12500000000000 196.967 > 13 91 Au 0.25000000000000 0.87500000000000 0.12500000000000 196.967 > 13 92 Au 0.75000000000000 0.87500000000000 0.12500000000000 196.967 > 13 93 Au 0.12500000000000 0.00000000000000 0.37500000000000 196.967 > 14 94 Au 0.62500000000000 0.00000000000000 0.37500000000000 196.967 > 14 95 Au 0.12500000000000 0.50000000000000 0.37500000000000 196.967 > 14 96 Au 0.62500000000000 0.50000000000000 0.37500000000000 196.967 > 14 97 Au 0.00000000000000 0.37500000000000 0.62500000000000 196.967 > 11 98 Au 0.50000000000000 0.37500000000000 0.62500000000000 196.967 > 11 99 Au 0.00000000000000 0.87500000000000 0.62500000000000 196.967 > 11 100 Au 0.50000000000000 0.87500000000000 0.62500000000000 196.967 > 11 101 Au 0.12500000000000 0.25000000000000 0.87500000000000 196.967 > 12 102 Au 0.62500000000000 0.25000000000000 0.87500000000000 196.967 > 12 103 Au 0.12500000000000 0.75000000000000 0.87500000000000 196.967 > 12 104 Au 0.62500000000000 0.75000000000000 0.87500000000000 196.967 > 12 105 Au 0.00000000000000 0.12500000000000 0.62500000000000 196.967 > 13 106 Au 0.50000000000000 0.12500000000000 0.62500000000000 196.967 > 13 107 Au 0.00000000000000 0.62500000000000 0.62500000000000 196.967 > 13 108 Au 0.50000000000000 0.62500000000000 0.62500000000000 196.967 > 13 109 Au 0.37500000000000 0.25000000000000 0.87500000000000 196.967 > 14 110 Au 0.87500000000000 0.25000000000000 0.87500000000000 196.967 > 14 111 Au 0.37500000000000 0.75000000000000 0.87500000000000 196.967 > 14 112 Au 0.87500000000000 0.75000000000000 0.87500000000000 196.967 > 14 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.0968243 0.0000007 0.0000000 -0.0000007 6.0968243 0.0000000 0.0000000 0.0000000 7.7515607 -------------------------- Born effective charges -------------------------- 1 O -1.7060558 0.1267014 0.4539050 0.1881793 -1.2953227 -0.5604370 0.5323248 -0.4469721 -1.7650357 2 O -1.2953227 -0.1881793 -0.5604370 -0.1267014 -1.7060558 -0.4539050 -0.4469721 -0.5323248 -1.7650357 3 O -1.2953227 -0.1881793 0.5604370 -0.1267014 -1.7060558 0.4539050 0.4469721 0.5323248 -1.7650357 4 O -1.7060558 0.1267014 -0.4539050 0.1881793 -1.2953227 0.5604370 -0.5323248 0.4469721 -1.7650357 5 O -1.7060558 0.1267014 0.4539050 0.1881793 -1.2953227 -0.5604370 0.5323248 -0.4469721 -1.7650357 6 O -1.2953227 -0.1881793 -0.5604370 -0.1267014 -1.7060558 -0.4539050 -0.4469721 -0.5323248 -1.7650357 7 O -1.7060558 0.1267014 -0.4539050 0.1881793 -1.2953227 0.5604370 -0.5323248 0.4469721 -1.7650357 8 O -1.2953227 -0.1881793 0.5604370 -0.1267014 -1.7060558 0.4539050 0.4469721 0.5323248 -1.7650357 9 Ca 2.8003090 0.0758261 0.0000000 -0.0758261 2.8003090 -0.0000000 0.0000000 0.0000000 2.4054749 10 Ca 2.8003090 0.0758261 0.0000000 -0.0758261 2.8003090 -0.0000000 0.0000000 0.0000000 2.4054749 11 Au 2.6246547 -0.6745835 -0.2998555 -0.7217133 0.5777932 -0.4620407 0.5030392 -0.0408412 2.3273339 12 Au 0.5777932 0.7217133 0.4620407 0.6745835 2.6246547 -0.2998555 0.0408412 0.5030392 2.3273339 13 Au 2.6246547 -0.6745835 0.2998555 -0.7217133 0.5777932 0.4620407 -0.5030392 0.0408412 2.3273339 14 Au 0.5777932 0.7217133 -0.4620407 0.6745835 2.6246547 0.2998555 -0.0408412 -0.5030392 2.3273339 ---------------------------------------------------------------------------- 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: 336/336 Permutation basis: 8736/8736 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 944 Number of blocks in projector: 944 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 394 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 234 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 198 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 118 Use standard eigh solver. Tree of FC basis block matrices: - (944, 924), data: False |-- (118, 115), data: True |-- (198, 194), data: True |-- (234, 229), data: True |-- (394, 386), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.010 Solver_block: 100 / 240 - Time: 1.092 Solver_block: 200 / 240 - Time: 1.052 Solver_block: 240 / 240 - Time: 0.514 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.832 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 336/336 Permutation basis: 8736/8736 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 944 Number of blocks in projector: 944 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 394 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 234 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 198 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 118 Use standard eigh solver. Tree of FC basis block matrices: - (944, 924), data: False |-- (118, 115), data: True |-- (198, 194), data: True |-- (234, 229), data: True |-- (394, 386), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 19:17:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:17:53]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/a (88) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.990384940000000 2.990384940000000 5.018159715000000 b 2.990384940000000 -2.990384940000000 5.018159715000000 c 2.990384940000000 2.990384940000000 -5.018159715000000 Atomic positions (fractional): 1 O 0.04328792762726 0.40446143496468 0.04695755270410 15.999 2 O 0.74633037492316 0.29328792762726 0.13882649266258 15.999 3 O 0.15446143496467 0.60750388226058 0.86117350733742 15.999 4 O 0.35750388226058 0.99633037492316 0.95304244729590 15.999 5 O 0.70671207237274 0.84553856503532 0.45304244729590 15.999 6 O 0.00366962507684 0.95671207237274 0.36117350733742 15.999 7 O 0.39249611773942 0.25366962507684 0.54695755270410 15.999 8 O 0.59553856503532 0.64249611773942 0.63882649266258 15.999 9 Ca 0.75000000000000 0.25000000000000 0.50000000000000 40.078 10 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 11 Au 0.37500000000000 0.62500000000000 0.75000000000000 196.967 12 Au 0.37500000000000 0.12500000000000 0.75000000000000 196.967 13 Au 0.87500000000000 0.62500000000000 0.25000000000000 196.967 14 Au 0.37500000000000 0.62500000000000 0.25000000000000 196.967 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.961539760000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.961539760000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.036319430000001 Atomic positions (fractional): 1 O 0.10203276501038 0.42144601134167 0.20039590494392 15.999 > 1 2 O 0.60203276501038 0.42144601134167 0.20039590494392 15.999 > 1 3 O 0.10203276501038 0.92144601134167 0.20039590494392 15.999 > 1 4 O 0.60203276501038 0.92144601134167 0.20039590494392 15.999 > 1 5 O 0.42144601134167 0.14796723498962 0.45039590494392 15.999 > 5 6 O 0.92144601134167 0.14796723498962 0.45039590494392 15.999 > 5 7 O 0.42144601134167 0.64796723498962 0.45039590494392 15.999 > 5 8 O 0.92144601134167 0.64796723498962 0.45039590494392 15.999 > 5 9 O 0.07855398865833 0.35203276501038 0.45039590494392 15.999 > 9 10 O 0.57855398865833 0.35203276501038 0.45039590494392 15.999 > 9 11 O 0.07855398865833 0.85203276501038 0.45039590494392 15.999 > 9 12 O 0.57855398865833 0.85203276501038 0.45039590494392 15.999 > 9 13 O 0.39796723498962 0.07855398865833 0.20039590494392 15.999 > 13 14 O 0.89796723498962 0.07855398865833 0.20039590494392 15.999 > 13 15 O 0.39796723498962 0.57855398865833 0.20039590494392 15.999 > 13 16 O 0.89796723498962 0.57855398865833 0.20039590494392 15.999 > 13 17 O 0.39796723498962 0.32855398865833 0.04960409505608 15.999 > 17 18 O 0.89796723498962 0.32855398865833 0.04960409505608 15.999 > 17 19 O 0.39796723498962 0.82855398865833 0.04960409505608 15.999 > 17 20 O 0.89796723498962 0.82855398865833 0.04960409505608 15.999 > 17 21 O 0.32855398865833 0.35203276501038 0.29960409505608 15.999 > 21 22 O 0.82855398865833 0.35203276501038 0.29960409505608 15.999 > 21 23 O 0.32855398865833 0.85203276501038 0.29960409505608 15.999 > 21 24 O 0.82855398865833 0.85203276501038 0.29960409505608 15.999 > 21 25 O 0.10203276501038 0.17144601134167 0.04960409505608 15.999 > 25 26 O 0.60203276501038 0.17144601134167 0.04960409505608 15.999 > 25 27 O 0.10203276501038 0.67144601134167 0.04960409505608 15.999 > 25 28 O 0.60203276501038 0.67144601134167 0.04960409505608 15.999 > 25 29 O 0.17144601134167 0.14796723498962 0.29960409505608 15.999 > 29 30 O 0.67144601134167 0.14796723498962 0.29960409505608 15.999 > 29 31 O 0.17144601134167 0.64796723498962 0.29960409505608 15.999 > 29 32 O 0.67144601134167 0.64796723498962 0.29960409505608 15.999 > 29 33 O 0.35203276501038 0.17144601134167 0.70039590494392 15.999 > 1 34 O 0.85203276501038 0.17144601134167 0.70039590494392 15.999 > 1 35 O 0.35203276501038 0.67144601134167 0.70039590494392 15.999 > 1 36 O 0.85203276501038 0.67144601134167 0.70039590494392 15.999 > 1 37 O 0.17144601134167 0.39796723498962 0.95039590494392 15.999 > 5 38 O 0.67144601134167 0.39796723498962 0.95039590494392 15.999 > 5 39 O 0.17144601134167 0.89796723498962 0.95039590494392 15.999 > 5 40 O 0.67144601134167 0.89796723498962 0.95039590494392 15.999 > 5 41 O 0.32855398865833 0.10203276501038 0.95039590494392 15.999 > 9 42 O 0.82855398865833 0.10203276501038 0.95039590494392 15.999 > 9 43 O 0.32855398865833 0.60203276501038 0.95039590494392 15.999 > 9 44 O 0.82855398865833 0.60203276501038 0.95039590494392 15.999 > 9 45 O 0.14796723498962 0.32855398865833 0.70039590494392 15.999 > 13 46 O 0.64796723498962 0.32855398865833 0.70039590494392 15.999 > 13 47 O 0.14796723498962 0.82855398865833 0.70039590494392 15.999 > 13 48 O 0.64796723498962 0.82855398865833 0.70039590494392 15.999 > 13 49 O 0.14796723498962 0.07855398865833 0.54960409505608 15.999 > 17 50 O 0.64796723498962 0.07855398865833 0.54960409505608 15.999 > 17 51 O 0.14796723498962 0.57855398865833 0.54960409505608 15.999 > 17 52 O 0.64796723498962 0.57855398865833 0.54960409505608 15.999 > 17 53 O 0.07855398865833 0.10203276501038 0.79960409505608 15.999 > 21 54 O 0.57855398865833 0.10203276501038 0.79960409505608 15.999 > 21 55 O 0.07855398865833 0.60203276501038 0.79960409505608 15.999 > 21 56 O 0.57855398865833 0.60203276501038 0.79960409505608 15.999 > 21 57 O 0.35203276501038 0.42144601134167 0.54960409505608 15.999 > 25 58 O 0.85203276501038 0.42144601134167 0.54960409505608 15.999 > 25 59 O 0.35203276501038 0.92144601134167 0.54960409505608 15.999 > 25 60 O 0.85203276501038 0.92144601134167 0.54960409505608 15.999 > 25 61 O 0.42144601134167 0.39796723498962 0.79960409505608 15.999 > 29 62 O 0.92144601134167 0.39796723498962 0.79960409505608 15.999 > 29 63 O 0.42144601134167 0.89796723498962 0.79960409505608 15.999 > 29 64 O 0.92144601134167 0.89796723498962 0.79960409505608 15.999 > 29 65 Ca 0.00000000000000 0.25000000000000 0.25000000000000 40.078 > 65 66 Ca 0.50000000000000 0.25000000000000 0.25000000000000 40.078 > 65 67 Ca 0.00000000000000 0.75000000000000 0.25000000000000 40.078 > 65 68 Ca 0.50000000000000 0.75000000000000 0.25000000000000 40.078 > 65 69 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 69 70 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 > 69 71 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 > 69 72 Ca 0.50000000000000 0.50000000000000 0.00000000000000 40.078 > 69 73 Ca 0.25000000000000 0.00000000000000 0.75000000000000 40.078 > 65 74 Ca 0.75000000000000 0.00000000000000 0.75000000000000 40.078 > 65 75 Ca 0.25000000000000 0.50000000000000 0.75000000000000 40.078 > 65 76 Ca 0.75000000000000 0.50000000000000 0.75000000000000 40.078 > 65 77 Ca 0.25000000000000 0.25000000000000 0.50000000000000 40.078 > 69 78 Ca 0.75000000000000 0.25000000000000 0.50000000000000 40.078 > 69 79 Ca 0.25000000000000 0.75000000000000 0.50000000000000 40.078 > 69 80 Ca 0.75000000000000 0.75000000000000 0.50000000000000 40.078 > 69 81 Au 0.25000000000000 0.12500000000000 0.12500000000000 196.967 > 81 82 Au 0.75000000000000 0.12500000000000 0.12500000000000 196.967 > 81 83 Au 0.25000000000000 0.62500000000000 0.12500000000000 196.967 > 81 84 Au 0.75000000000000 0.62500000000000 0.12500000000000 196.967 > 81 85 Au 0.37500000000000 0.00000000000000 0.37500000000000 196.967 > 85 86 Au 0.87500000000000 0.00000000000000 0.37500000000000 196.967 > 85 87 Au 0.37500000000000 0.50000000000000 0.37500000000000 196.967 > 85 88 Au 0.87500000000000 0.50000000000000 0.37500000000000 196.967 > 85 89 Au 0.25000000000000 0.37500000000000 0.12500000000000 196.967 > 89 90 Au 0.75000000000000 0.37500000000000 0.12500000000000 196.967 > 89 91 Au 0.25000000000000 0.87500000000000 0.12500000000000 196.967 > 89 92 Au 0.75000000000000 0.87500000000000 0.12500000000000 196.967 > 89 93 Au 0.12500000000000 0.00000000000000 0.37500000000000 196.967 > 93 94 Au 0.62500000000000 0.00000000000000 0.37500000000000 196.967 > 93 95 Au 0.12500000000000 0.50000000000000 0.37500000000000 196.967 > 93 96 Au 0.62500000000000 0.50000000000000 0.37500000000000 196.967 > 93 97 Au 0.00000000000000 0.37500000000000 0.62500000000000 196.967 > 81 98 Au 0.50000000000000 0.37500000000000 0.62500000000000 196.967 > 81 99 Au 0.00000000000000 0.87500000000000 0.62500000000000 196.967 > 81 100 Au 0.50000000000000 0.87500000000000 0.62500000000000 196.967 > 81 101 Au 0.12500000000000 0.25000000000000 0.87500000000000 196.967 > 85 102 Au 0.62500000000000 0.25000000000000 0.87500000000000 196.967 > 85 103 Au 0.12500000000000 0.75000000000000 0.87500000000000 196.967 > 85 104 Au 0.62500000000000 0.75000000000000 0.87500000000000 196.967 > 85 105 Au 0.00000000000000 0.12500000000000 0.62500000000000 196.967 > 89 106 Au 0.50000000000000 0.12500000000000 0.62500000000000 196.967 > 89 107 Au 0.00000000000000 0.62500000000000 0.62500000000000 196.967 > 89 108 Au 0.50000000000000 0.62500000000000 0.62500000000000 196.967 > 89 109 Au 0.37500000000000 0.25000000000000 0.87500000000000 196.967 > 93 110 Au 0.87500000000000 0.25000000000000 0.87500000000000 196.967 > 93 111 Au 0.37500000000000 0.75000000000000 0.87500000000000 196.967 > 93 112 Au 0.87500000000000 0.75000000000000 0.87500000000000 196.967 > 93 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.0968243 0.0000007 0.0000000 -0.0000007 6.0968243 0.0000000 0.0000000 0.0000000 7.7515607 -------------------------- Born effective charges -------------------------- 1 O -1.7060558 0.1267014 0.4539050 0.1881793 -1.2953227 -0.5604370 0.5323248 -0.4469721 -1.7650357 2 O -1.2953227 -0.1881793 -0.5604370 -0.1267014 -1.7060558 -0.4539050 -0.4469721 -0.5323248 -1.7650357 3 O -1.2953227 -0.1881793 0.5604370 -0.1267014 -1.7060558 0.4539050 0.4469721 0.5323248 -1.7650357 4 O -1.7060558 0.1267014 -0.4539050 0.1881793 -1.2953227 0.5604370 -0.5323248 0.4469721 -1.7650357 5 O -1.7060558 0.1267014 0.4539050 0.1881793 -1.2953227 -0.5604370 0.5323248 -0.4469721 -1.7650357 6 O -1.2953227 -0.1881793 -0.5604370 -0.1267014 -1.7060558 -0.4539050 -0.4469721 -0.5323248 -1.7650357 7 O -1.7060558 0.1267014 -0.4539050 0.1881793 -1.2953227 0.5604370 -0.5323248 0.4469721 -1.7650357 8 O -1.2953227 -0.1881793 0.5604370 -0.1267014 -1.7060558 0.4539050 0.4469721 0.5323248 -1.7650357 9 Ca 2.8003090 0.0758261 0.0000000 -0.0758261 2.8003090 -0.0000000 0.0000000 0.0000000 2.4054749 10 Ca 2.8003090 0.0758261 0.0000000 -0.0758261 2.8003090 -0.0000000 0.0000000 0.0000000 2.4054749 11 Au 2.6246547 -0.6745835 -0.2998555 -0.7217133 0.5777932 -0.4620407 0.5030392 -0.0408412 2.3273339 12 Au 0.5777932 0.7217133 0.4620407 0.6745835 2.6246547 -0.2998555 0.0408412 0.5030392 2.3273339 13 Au 2.6246547 -0.6745835 0.2998555 -0.7217133 0.5777932 0.4620407 -0.5030392 0.0408412 2.3273339 14 Au 0.5777932 0.7217133 -0.4620407 0.6745835 2.6246547 0.2998555 -0.0408412 -0.5030392 2.3273339 ---------------------------------------------------------------------------- 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[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, 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: -0.00000001 (zzz) -0.00000001 (zzz) -0.00000001 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000001 (xz) 0.00000001 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:18:06]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:18:06]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/a (88) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.990384940000000 2.990384940000000 5.018159715000000 b 2.990384940000000 -2.990384940000000 5.018159715000000 c 2.990384940000000 2.990384940000000 -5.018159715000000 Atomic positions (fractional): 1 O 0.04328792762726 0.40446143496468 0.04695755270410 15.999 2 O 0.74633037492316 0.29328792762726 0.13882649266258 15.999 3 O 0.15446143496467 0.60750388226058 0.86117350733742 15.999 4 O 0.35750388226058 0.99633037492316 0.95304244729590 15.999 5 O 0.70671207237274 0.84553856503532 0.45304244729590 15.999 6 O 0.00366962507684 0.95671207237274 0.36117350733742 15.999 7 O 0.39249611773942 0.25366962507684 0.54695755270410 15.999 8 O 0.59553856503532 0.64249611773942 0.63882649266258 15.999 9 Ca 0.75000000000000 0.25000000000000 0.50000000000000 40.078 10 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 11 Au 0.37500000000000 0.62500000000000 0.75000000000000 196.967 12 Au 0.37500000000000 0.12500000000000 0.75000000000000 196.967 13 Au 0.87500000000000 0.62500000000000 0.25000000000000 196.967 14 Au 0.37500000000000 0.62500000000000 0.25000000000000 196.967 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.961539760000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.961539760000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.036319430000001 Atomic positions (fractional): 1 O 0.10203276501038 0.42144601134167 0.20039590494392 15.999 > 1 2 O 0.60203276501038 0.42144601134167 0.20039590494392 15.999 > 1 3 O 0.10203276501038 0.92144601134167 0.20039590494392 15.999 > 1 4 O 0.60203276501038 0.92144601134167 0.20039590494392 15.999 > 1 5 O 0.42144601134167 0.14796723498962 0.45039590494392 15.999 > 5 6 O 0.92144601134167 0.14796723498962 0.45039590494392 15.999 > 5 7 O 0.42144601134167 0.64796723498962 0.45039590494392 15.999 > 5 8 O 0.92144601134167 0.64796723498962 0.45039590494392 15.999 > 5 9 O 0.07855398865833 0.35203276501038 0.45039590494392 15.999 > 9 10 O 0.57855398865833 0.35203276501038 0.45039590494392 15.999 > 9 11 O 0.07855398865833 0.85203276501038 0.45039590494392 15.999 > 9 12 O 0.57855398865833 0.85203276501038 0.45039590494392 15.999 > 9 13 O 0.39796723498962 0.07855398865833 0.20039590494392 15.999 > 13 14 O 0.89796723498962 0.07855398865833 0.20039590494392 15.999 > 13 15 O 0.39796723498962 0.57855398865833 0.20039590494392 15.999 > 13 16 O 0.89796723498962 0.57855398865833 0.20039590494392 15.999 > 13 17 O 0.39796723498962 0.32855398865833 0.04960409505608 15.999 > 17 18 O 0.89796723498962 0.32855398865833 0.04960409505608 15.999 > 17 19 O 0.39796723498962 0.82855398865833 0.04960409505608 15.999 > 17 20 O 0.89796723498962 0.82855398865833 0.04960409505608 15.999 > 17 21 O 0.32855398865833 0.35203276501038 0.29960409505608 15.999 > 21 22 O 0.82855398865833 0.35203276501038 0.29960409505608 15.999 > 21 23 O 0.32855398865833 0.85203276501038 0.29960409505608 15.999 > 21 24 O 0.82855398865833 0.85203276501038 0.29960409505608 15.999 > 21 25 O 0.10203276501038 0.17144601134167 0.04960409505608 15.999 > 25 26 O 0.60203276501038 0.17144601134167 0.04960409505608 15.999 > 25 27 O 0.10203276501038 0.67144601134167 0.04960409505608 15.999 > 25 28 O 0.60203276501038 0.67144601134167 0.04960409505608 15.999 > 25 29 O 0.17144601134167 0.14796723498962 0.29960409505608 15.999 > 29 30 O 0.67144601134167 0.14796723498962 0.29960409505608 15.999 > 29 31 O 0.17144601134167 0.64796723498962 0.29960409505608 15.999 > 29 32 O 0.67144601134167 0.64796723498962 0.29960409505608 15.999 > 29 33 O 0.35203276501038 0.17144601134167 0.70039590494392 15.999 > 1 34 O 0.85203276501038 0.17144601134167 0.70039590494392 15.999 > 1 35 O 0.35203276501038 0.67144601134167 0.70039590494392 15.999 > 1 36 O 0.85203276501038 0.67144601134167 0.70039590494392 15.999 > 1 37 O 0.17144601134167 0.39796723498962 0.95039590494392 15.999 > 5 38 O 0.67144601134167 0.39796723498962 0.95039590494392 15.999 > 5 39 O 0.17144601134167 0.89796723498962 0.95039590494392 15.999 > 5 40 O 0.67144601134167 0.89796723498962 0.95039590494392 15.999 > 5 41 O 0.32855398865833 0.10203276501038 0.95039590494392 15.999 > 9 42 O 0.82855398865833 0.10203276501038 0.95039590494392 15.999 > 9 43 O 0.32855398865833 0.60203276501038 0.95039590494392 15.999 > 9 44 O 0.82855398865833 0.60203276501038 0.95039590494392 15.999 > 9 45 O 0.14796723498962 0.32855398865833 0.70039590494392 15.999 > 13 46 O 0.64796723498962 0.32855398865833 0.70039590494392 15.999 > 13 47 O 0.14796723498962 0.82855398865833 0.70039590494392 15.999 > 13 48 O 0.64796723498962 0.82855398865833 0.70039590494392 15.999 > 13 49 O 0.14796723498962 0.07855398865833 0.54960409505608 15.999 > 17 50 O 0.64796723498962 0.07855398865833 0.54960409505608 15.999 > 17 51 O 0.14796723498962 0.57855398865833 0.54960409505608 15.999 > 17 52 O 0.64796723498962 0.57855398865833 0.54960409505608 15.999 > 17 53 O 0.07855398865833 0.10203276501038 0.79960409505608 15.999 > 21 54 O 0.57855398865833 0.10203276501038 0.79960409505608 15.999 > 21 55 O 0.07855398865833 0.60203276501038 0.79960409505608 15.999 > 21 56 O 0.57855398865833 0.60203276501038 0.79960409505608 15.999 > 21 57 O 0.35203276501038 0.42144601134167 0.54960409505608 15.999 > 25 58 O 0.85203276501038 0.42144601134167 0.54960409505608 15.999 > 25 59 O 0.35203276501038 0.92144601134167 0.54960409505608 15.999 > 25 60 O 0.85203276501038 0.92144601134167 0.54960409505608 15.999 > 25 61 O 0.42144601134167 0.39796723498962 0.79960409505608 15.999 > 29 62 O 0.92144601134167 0.39796723498962 0.79960409505608 15.999 > 29 63 O 0.42144601134167 0.89796723498962 0.79960409505608 15.999 > 29 64 O 0.92144601134167 0.89796723498962 0.79960409505608 15.999 > 29 65 Ca 0.00000000000000 0.25000000000000 0.25000000000000 40.078 > 65 66 Ca 0.50000000000000 0.25000000000000 0.25000000000000 40.078 > 65 67 Ca 0.00000000000000 0.75000000000000 0.25000000000000 40.078 > 65 68 Ca 0.50000000000000 0.75000000000000 0.25000000000000 40.078 > 65 69 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 69 70 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 > 69 71 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 > 69 72 Ca 0.50000000000000 0.50000000000000 0.00000000000000 40.078 > 69 73 Ca 0.25000000000000 0.00000000000000 0.75000000000000 40.078 > 65 74 Ca 0.75000000000000 0.00000000000000 0.75000000000000 40.078 > 65 75 Ca 0.25000000000000 0.50000000000000 0.75000000000000 40.078 > 65 76 Ca 0.75000000000000 0.50000000000000 0.75000000000000 40.078 > 65 77 Ca 0.25000000000000 0.25000000000000 0.50000000000000 40.078 > 69 78 Ca 0.75000000000000 0.25000000000000 0.50000000000000 40.078 > 69 79 Ca 0.25000000000000 0.75000000000000 0.50000000000000 40.078 > 69 80 Ca 0.75000000000000 0.75000000000000 0.50000000000000 40.078 > 69 81 Au 0.25000000000000 0.12500000000000 0.12500000000000 196.967 > 81 82 Au 0.75000000000000 0.12500000000000 0.12500000000000 196.967 > 81 83 Au 0.25000000000000 0.62500000000000 0.12500000000000 196.967 > 81 84 Au 0.75000000000000 0.62500000000000 0.12500000000000 196.967 > 81 85 Au 0.37500000000000 0.00000000000000 0.37500000000000 196.967 > 85 86 Au 0.87500000000000 0.00000000000000 0.37500000000000 196.967 > 85 87 Au 0.37500000000000 0.50000000000000 0.37500000000000 196.967 > 85 88 Au 0.87500000000000 0.50000000000000 0.37500000000000 196.967 > 85 89 Au 0.25000000000000 0.37500000000000 0.12500000000000 196.967 > 89 90 Au 0.75000000000000 0.37500000000000 0.12500000000000 196.967 > 89 91 Au 0.25000000000000 0.87500000000000 0.12500000000000 196.967 > 89 92 Au 0.75000000000000 0.87500000000000 0.12500000000000 196.967 > 89 93 Au 0.12500000000000 0.00000000000000 0.37500000000000 196.967 > 93 94 Au 0.62500000000000 0.00000000000000 0.37500000000000 196.967 > 93 95 Au 0.12500000000000 0.50000000000000 0.37500000000000 196.967 > 93 96 Au 0.62500000000000 0.50000000000000 0.37500000000000 196.967 > 93 97 Au 0.00000000000000 0.37500000000000 0.62500000000000 196.967 > 81 98 Au 0.50000000000000 0.37500000000000 0.62500000000000 196.967 > 81 99 Au 0.00000000000000 0.87500000000000 0.62500000000000 196.967 > 81 100 Au 0.50000000000000 0.87500000000000 0.62500000000000 196.967 > 81 101 Au 0.12500000000000 0.25000000000000 0.87500000000000 196.967 > 85 102 Au 0.62500000000000 0.25000000000000 0.87500000000000 196.967 > 85 103 Au 0.12500000000000 0.75000000000000 0.87500000000000 196.967 > 85 104 Au 0.62500000000000 0.75000000000000 0.87500000000000 196.967 > 85 105 Au 0.00000000000000 0.12500000000000 0.62500000000000 196.967 > 89 106 Au 0.50000000000000 0.12500000000000 0.62500000000000 196.967 > 89 107 Au 0.00000000000000 0.62500000000000 0.62500000000000 196.967 > 89 108 Au 0.50000000000000 0.62500000000000 0.62500000000000 196.967 > 89 109 Au 0.37500000000000 0.25000000000000 0.87500000000000 196.967 > 93 110 Au 0.87500000000000 0.25000000000000 0.87500000000000 196.967 > 93 111 Au 0.37500000000000 0.75000000000000 0.87500000000000 196.967 > 93 112 Au 0.87500000000000 0.75000000000000 0.87500000000000 196.967 > 93 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.0968243 0.0000007 0.0000000 -0.0000007 6.0968243 0.0000000 0.0000000 0.0000000 7.7515607 -------------------------- Born effective charges -------------------------- 1 O -1.7060558 0.1267014 0.4539050 0.1881793 -1.2953227 -0.5604370 0.5323248 -0.4469721 -1.7650357 2 O -1.2953227 -0.1881793 -0.5604370 -0.1267014 -1.7060558 -0.4539050 -0.4469721 -0.5323248 -1.7650357 3 O -1.2953227 -0.1881793 0.5604370 -0.1267014 -1.7060558 0.4539050 0.4469721 0.5323248 -1.7650357 4 O -1.7060558 0.1267014 -0.4539050 0.1881793 -1.2953227 0.5604370 -0.5323248 0.4469721 -1.7650357 5 O -1.7060558 0.1267014 0.4539050 0.1881793 -1.2953227 -0.5604370 0.5323248 -0.4469721 -1.7650357 6 O -1.2953227 -0.1881793 -0.5604370 -0.1267014 -1.7060558 -0.4539050 -0.4469721 -0.5323248 -1.7650357 7 O -1.7060558 0.1267014 -0.4539050 0.1881793 -1.2953227 0.5604370 -0.5323248 0.4469721 -1.7650357 8 O -1.2953227 -0.1881793 0.5604370 -0.1267014 -1.7060558 0.4539050 0.4469721 0.5323248 -1.7650357 9 Ca 2.8003090 0.0758261 0.0000000 -0.0758261 2.8003090 -0.0000000 0.0000000 0.0000000 2.4054749 10 Ca 2.8003090 0.0758261 0.0000000 -0.0758261 2.8003090 -0.0000000 0.0000000 0.0000000 2.4054749 11 Au 2.6246547 -0.6745835 -0.2998555 -0.7217133 0.5777932 -0.4620407 0.5030392 -0.0408412 2.3273339 12 Au 0.5777932 0.7217133 0.4620407 0.6745835 2.6246547 -0.2998555 0.0408412 0.5030392 2.3273339 13 Au 2.6246547 -0.6745835 0.2998555 -0.7217133 0.5777932 0.4620407 -0.5030392 0.0408412 2.3273339 14 Au 0.5777932 0.7217133 -0.4620407 0.6745835 2.6246547 0.2998555 -0.0408412 -0.5030392 2.3273339 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (zzz) -0.00000001 (zzz) -0.00000001 (zzz) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 1 8 80 ] Grid generation matrix: [ 0 8 8 ] [ 8 0 8 ] [ 5 5 0 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.74, Number of G-points: 291, Lambda: 0.20 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/102) ======================= 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 3.36e-05 3.36e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 102 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 3.137 ( 0.000 0.000 0.000) 0.000 3.599 ( 0.000 -0.000 -0.000) 0.000 3.599 ( 0.000 0.000 -0.000) 0.000 3.664 ( 0.000 0.000 -0.000) 0.000 4.035 ( -0.000 0.000 0.000) 0.000 4.319 ( 0.000 -0.000 -0.000) 0.000 4.520 ( 0.000 -0.000 -0.000) 0.000 4.823 ( -0.000 0.000 -0.000) 0.000 4.823 ( 0.000 0.000 0.000) 0.000 5.478 ( 0.000 -0.000 0.000) 0.000 5.973 ( 0.000 0.000 0.000) 0.000 5.973 ( 0.000 0.000 0.000) 0.000 6.131 ( 0.000 -0.000 0.000) 0.000 6.131 ( 0.000 0.000 0.000) 0.000 6.681 ( 0.000 0.000 0.000) 0.000 6.996 ( 0.000 0.000 -0.000) 0.000 7.921 ( 0.000 0.000 0.000) 0.000 7.921 ( 0.000 0.000 0.000) 0.000 8.629 ( 0.000 -0.000 -0.000) 0.000 10.341 ( 0.000 -0.000 0.000) 0.000 10.341 ( 0.000 0.000 0.000) 0.000 10.545 ( -0.000 0.000 -0.000) 0.000 11.427 ( 0.000 0.000 0.000) 0.000 14.110 ( -0.000 0.000 0.000) 0.000 14.127 ( 0.000 -0.000 0.000) 0.000 14.127 ( 0.000 0.000 0.000) 0.000 14.814 ( -0.000 0.000 0.000) 0.000 15.824 ( 0.000 0.000 0.000) 0.000 16.266 ( 0.000 0.000 -0.000) 0.000 16.266 ( 0.000 0.000 0.000) 0.000 17.037 ( -0.000 0.000 0.000) 0.000 17.318 ( -0.000 0.000 0.000) 0.000 17.661 ( 0.000 -0.000 0.000) 0.000 17.661 ( 0.000 0.000 -0.000) 0.000 18.360 ( 0.000 0.000 0.000) 0.000 18.403 ( 0.000 0.000 -0.000) 0.000 18.486 ( 0.000 0.000 -0.000) 0.000 18.486 ( 0.000 0.000 -0.000) 0.000 18.859 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/102) ======================= 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 3.36e-05 3.36e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.670 ( 26.819 4.286 0.000) 27.159 0.711 ( 17.079 16.786 0.000) 23.947 1.222 ( 22.190 33.258 -0.000) 39.982 3.075 ( -3.244 -2.863 -0.000) 4.327 3.537 ( -5.400 -0.860 -0.000) 5.468 3.580 ( 1.571 -3.205 0.000) 3.569 3.629 ( -2.209 -1.648 -0.000) 2.756 3.928 ( -4.223 -6.486 0.000) 7.740 4.184 ( -6.127 -2.894 -0.000) 6.776 4.489 ( -1.254 -1.476 0.000) 1.936 4.781 ( -3.467 -0.857 -0.000) 3.571 5.137 ( 3.817 2.278 0.000) 4.445 5.314 ( -6.734 -8.086 0.000) 10.523 5.997 ( 0.633 1.350 -0.000) 1.491 6.044 ( 3.192 1.288 0.000) 3.442 6.071 ( -15.096 -1.339 -0.000) 15.156 6.270 ( 3.903 -8.450 0.000) 9.307 6.906 ( -3.999 -3.814 -0.000) 5.526 7.037 ( 9.235 8.938 0.000) 12.852 7.954 ( 3.209 -0.312 0.000) 3.224 8.071 ( 5.169 8.588 -0.000) 10.024 8.758 ( 4.019 6.818 -0.000) 7.914 10.305 ( 0.329 -3.979 0.000) 3.992 10.468 ( -3.587 -3.564 -0.000) 5.057 10.785 ( -3.831 -0.970 -0.000) 3.952 11.337 ( -4.285 -4.148 -0.000) 5.964 14.056 ( -4.603 -1.552 -0.000) 4.858 14.082 ( -0.992 -1.877 0.000) 2.123 14.188 ( 5.085 1.222 0.000) 5.230 14.669 ( -4.668 -6.394 0.000) 7.916 15.797 ( -1.953 -1.468 -0.000) 2.443 16.261 ( -6.803 3.630 -0.000) 7.710 16.826 ( 8.229 0.822 0.000) 8.270 16.984 ( -2.155 -1.892 -0.000) 2.867 17.357 ( 1.820 1.719 0.000) 2.503 17.643 ( -0.372 -1.011 0.000) 1.078 17.751 ( 3.924 4.342 -0.000) 5.852 18.366 ( 0.170 0.243 -0.000) 0.296 18.378 ( -0.140 -0.558 0.000) 0.575 18.551 ( 1.575 2.669 -0.000) 3.099 18.853 ( -0.310 -0.264 -0.000) 0.407 19.400 ( -2.000 -3.469 0.000) 4.004 ======================= Grid point 2 (3/102) ======================= 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 3.36e-05 3.36e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.288 ( 24.034 3.962 0.000) 24.358 1.410 ( 17.011 15.714 0.000) 23.158 2.246 ( 17.117 23.339 -0.000) 28.943 2.883 ( -7.211 -4.364 -0.000) 8.429 3.350 ( -9.319 -2.047 -0.000) 9.541 3.459 ( -9.664 -3.196 -0.000) 10.179 3.553 ( 3.559 -3.903 0.000) 5.282 3.689 ( -0.290 -8.084 0.000) 8.090 4.032 ( -7.464 1.627 -0.000) 7.639 4.422 ( -0.539 -2.706 0.000) 2.759 4.635 ( -6.802 -2.701 -0.000) 7.319 4.889 ( -10.034 -14.392 0.000) 17.545 5.340 ( 7.172 5.957 0.000) 9.324 5.657 ( -12.726 -3.604 -0.000) 13.227 6.015 ( -3.044 -0.277 -0.000) 3.056 6.077 ( 3.793 -4.097 0.000) 5.583 6.287 ( 2.255 -1.267 0.000) 2.586 6.719 ( -5.059 -4.127 -0.000) 6.529 7.422 ( 7.905 10.238 -0.000) 12.934 8.021 ( 4.510 -1.640 0.000) 4.799 8.453 ( 7.884 13.663 -0.000) 15.774 9.019 ( 4.904 8.359 -0.000) 9.691 10.178 ( 0.152 -8.959 0.000) 8.960 10.270 ( -5.482 -5.431 -0.000) 7.717 10.660 ( -5.598 -0.837 -0.000) 5.660 11.090 ( -7.756 -6.890 -0.000) 10.374 13.911 ( -4.949 -1.809 -0.000) 5.269 13.984 ( -4.022 -2.175 -0.000) 4.572 14.416 ( 12.084 3.666 0.000) 12.628 14.480 ( 1.688 -6.566 0.000) 6.780 15.628 ( -8.190 -5.404 -0.000) 9.812 16.105 ( -13.972 2.960 -0.000) 14.282 16.933 ( -0.695 1.243 -0.000) 1.424 17.052 ( 10.052 0.101 0.000) 10.052 17.449 ( 2.636 2.259 0.000) 3.472 17.622 ( 0.677 -0.962 0.000) 1.177 17.983 ( 6.144 7.038 -0.000) 9.342 18.369 ( -0.048 -0.006 -0.000) 0.048 18.384 ( 0.758 -0.050 0.000) 0.760 18.627 ( 0.795 1.973 -0.000) 2.127 18.831 ( -0.945 -0.633 -0.000) 1.137 19.229 ( -4.633 -6.044 0.000) 7.615 ======================= Grid point 3 (4/102) ======================= 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 3.36e-05 3.36e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.839 ( 20.607 3.974 0.000) 20.987 2.059 ( 16.202 12.452 0.000) 20.434 2.630 ( -9.998 -2.478 -0.000) 10.301 2.802 ( 1.930 7.004 -0.000) 7.265 3.095 ( -5.139 -4.987 -0.000) 7.161 3.184 ( -11.318 0.191 -0.000) 11.319 3.586 ( 5.993 -2.497 0.000) 6.492 3.597 ( 2.099 -2.571 0.000) 3.319 3.935 ( -5.903 2.829 -0.000) 6.546 4.316 ( -9.705 -11.893 0.000) 15.350 4.375 ( 2.304 -3.182 0.000) 3.928 4.496 ( -6.497 -2.415 -0.000) 6.932 5.445 ( -7.020 4.108 -0.000) 8.134 5.678 ( 9.620 8.055 0.000) 12.546 5.806 ( -4.171 -9.822 0.000) 10.671 6.085 ( 0.564 -0.749 0.000) 0.938 6.283 ( -0.807 0.023 -0.000) 0.807 6.520 ( -4.603 -5.925 0.000) 7.503 7.758 ( 4.640 8.573 -0.000) 9.748 8.044 ( 2.324 -3.559 0.000) 4.250 8.924 ( 8.252 14.228 -0.000) 16.448 9.293 ( 3.835 8.084 -0.000) 8.948 9.942 ( -0.244 -12.191 0.000) 12.193 10.045 ( -5.223 -5.100 -0.000) 7.300 10.549 ( -3.295 -0.193 -0.000) 3.301 10.767 ( -8.290 -6.450 -0.000) 10.504 13.805 ( -1.927 -1.113 -0.000) 2.225 13.856 ( -4.238 -0.932 -0.000) 4.339 14.501 ( 8.730 -1.767 0.000) 8.907 14.811 ( 16.474 2.191 0.000) 16.619 15.273 ( -11.735 -4.599 -0.000) 12.604 15.815 ( -17.297 0.473 -0.000) 17.303 17.013 ( 0.715 5.582 -0.000) 5.628 17.186 ( 5.876 -3.751 0.000) 6.971 17.548 ( 2.113 2.098 0.000) 2.978 17.627 ( 1.194 -0.873 0.000) 1.479 18.253 ( 2.133 7.701 -0.000) 7.991 18.383 ( 0.549 -1.633 0.000) 1.722 18.398 ( 5.048 0.561 0.000) 5.079 18.675 ( 0.709 1.504 -0.000) 1.663 18.788 ( -1.665 -0.832 -0.000) 1.861 18.966 ( -7.129 -6.959 -0.000) 9.963 ======================= Grid point 4 (5/102) ======================= 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 3.36e-05 3.36e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.300 ( -15.172 -3.385 -0.000) 15.545 2.300 ( 15.172 3.385 0.000) 15.545 2.591 ( -14.181 -6.058 -0.000) 15.420 2.591 ( 14.181 6.058 0.000) 15.420 3.051 ( 7.023 -5.058 0.000) 8.655 3.051 ( -7.023 5.058 -0.000) 8.655 3.634 ( 3.554 -4.461 0.000) 5.704 3.634 ( -3.554 4.461 -0.000) 5.704 3.966 ( -4.097 -4.812 0.000) 6.320 3.966 ( 4.097 4.812 -0.000) 6.320 4.391 ( -4.527 2.083 -0.000) 4.983 4.391 ( 4.527 -2.083 0.000) 4.983 5.529 ( -0.405 -9.902 0.000) 9.910 5.529 ( 0.405 9.902 -0.000) 9.910 6.005 ( -6.783 -3.425 -0.000) 7.598 6.005 ( 6.783 3.425 0.000) 7.598 6.313 ( -0.306 -5.775 0.000) 5.783 6.313 ( 0.306 5.775 -0.000) 5.783 7.963 ( -1.085 -5.495 0.000) 5.601 7.963 ( 1.085 5.495 -0.000) 5.601 9.329 ( -5.815 -7.098 0.000) 9.176 9.329 ( 5.815 7.098 -0.000) 9.176 9.844 ( -5.972 -0.748 -0.000) 6.019 9.844 ( 5.972 0.748 0.000) 6.019 10.550 ( -2.686 -2.113 -0.000) 3.418 10.550 ( 2.686 2.113 0.000) 3.418 13.787 ( -1.571 0.264 -0.000) 1.593 13.787 ( 1.571 -0.264 0.000) 1.593 14.754 ( -10.268 -5.511 -0.000) 11.653 14.754 ( 10.268 5.511 0.000) 11.653 15.407 ( -16.701 -4.385 -0.000) 17.267 15.407 ( 16.701 4.385 0.000) 17.267 17.147 ( 1.263 -6.463 0.000) 6.585 17.147 ( -1.263 6.463 -0.000) 6.585 17.614 ( -0.373 -1.536 0.000) 1.581 17.614 ( 0.373 1.536 -0.000) 1.581 18.344 ( 1.238 -3.571 0.000) 3.780 18.344 ( -1.238 3.571 -0.000) 3.780 18.649 ( -9.711 -4.232 -0.000) 10.593 18.649 ( 9.711 4.232 0.000) 10.593 18.735 ( -2.084 0.369 -0.000) 2.116 18.735 ( 2.084 -0.370 0.000) 2.116 ======================= Grid point 9 (6/102) ======================= q-point: (-0.39 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.650 ( 9.956 -18.086 -12.708) 24.243 1.876 ( -0.643 -17.321 -14.563) 22.639 2.589 ( 0.668 4.337 2.370) 4.987 2.834 ( -8.566 -5.832 -7.729) 12.928 2.935 ( -2.144 7.927 8.490) 11.812 3.150 ( 4.572 10.478 8.479) 14.233 3.468 ( -1.796 2.165 4.812) 5.574 3.846 ( -0.767 1.650 -1.084) 2.118 3.967 ( 0.510 -2.719 -4.349) 5.154 4.420 ( -0.064 0.544 1.837) 1.916 4.805 ( -2.996 -0.379 -1.297) 3.286 4.831 ( 2.545 7.650 2.685) 8.497 4.979 ( 2.069 2.040 9.917) 10.334 5.309 ( -0.836 2.965 10.215) 10.670 5.841 ( -2.170 -3.362 3.913) 5.597 6.284 ( 2.803 5.670 -3.932) 7.447 6.402 ( -1.255 -0.636 -3.527) 3.798 6.627 ( -0.057 1.651 3.605) 3.966 7.542 ( 0.153 -2.873 -4.362) 5.225 8.287 ( 1.908 -1.917 -5.530) 6.156 8.754 ( -1.690 -10.651 -11.923) 16.076 9.115 ( -0.969 -7.121 -8.645) 11.242 9.825 ( -0.861 7.922 11.393) 13.903 10.225 ( 5.440 2.676 5.006) 7.862 10.507 ( -4.050 2.566 5.411) 7.229 10.924 ( 0.248 2.241 5.748) 6.174 13.630 ( 0.004 5.957 3.851) 7.093 14.149 ( -1.372 0.226 -0.076) 1.393 14.603 ( 5.657 2.844 -4.469) 7.750 14.891 ( -2.259 -7.476 -22.665) 23.972 15.545 ( 6.374 0.803 9.017) 11.072 15.723 ( -9.907 8.124 17.910) 22.021 16.389 ( 0.571 -0.907 6.636) 6.722 17.113 ( 0.869 -4.754 0.380) 4.848 17.469 ( 0.288 0.044 -1.810) 1.834 17.933 ( -0.776 -2.843 -1.483) 3.299 17.960 ( 0.646 -2.172 -5.525) 5.972 18.502 ( 0.436 -2.548 -1.198) 2.849 18.557 ( 1.227 0.923 -2.322) 2.783 18.740 ( -2.320 0.143 -10.238) 10.498 18.799 ( 1.352 -0.411 1.963) 2.419 19.144 ( -0.360 7.024 7.030) 9.944 ======================= Grid point 10 (7/102) ======================= q-point: (-0.39 -0.01 0.14) 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 3.36e-05 3.36e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.458 ( 2.307 -20.142 -14.444) 24.892 1.557 ( 12.074 -16.081 -14.301) 24.676 2.458 ( 6.676 -14.748 -23.056) 28.172 2.810 ( -2.133 9.823 5.641) 11.527 3.119 ( -0.424 8.905 7.967) 11.956 3.362 ( 0.479 -1.652 8.983) 9.146 3.471 ( -2.841 7.300 11.619) 14.013 3.877 ( -3.059 3.187 -0.523) 4.449 3.921 ( -0.490 0.554 0.003) 0.739 4.444 ( -2.752 3.933 -1.480) 5.023 4.676 ( -4.747 1.324 3.727) 6.179 4.930 ( -7.344 6.238 7.076) 11.955 5.113 ( 6.612 -2.073 5.792) 9.032 5.424 ( 1.582 3.930 7.580) 8.683 5.717 ( 1.758 -5.086 10.626) 11.911 6.350 ( -3.426 1.525 -5.185) 6.399 6.441 ( -0.585 4.869 -3.152) 5.830 6.644 ( -0.895 1.213 7.849) 7.993 7.495 ( 1.435 -3.584 -12.300) 12.891 8.285 ( -0.885 -1.539 -9.277) 9.446 8.517 ( 3.696 -8.427 -12.421) 15.458 9.044 ( 6.900 -6.902 -10.271) 14.168 9.920 ( -4.634 6.805 11.412) 14.072 10.336 ( -0.274 -2.766 3.691) 4.620 10.487 ( 0.320 4.569 9.635) 10.668 10.942 ( -2.692 2.238 11.240) 11.772 13.836 ( 2.246 9.639 -0.467) 9.908 14.037 ( -6.335 -1.106 4.251) 7.709 14.582 ( -9.499 -0.034 -14.697) 17.499 14.919 ( 12.951 -2.722 -6.311) 14.662 15.400 ( -13.504 3.034 7.261) 15.629 15.957 ( 9.224 5.189 14.299) 17.790 16.409 ( 4.359 -5.427 8.159) 10.725 16.990 ( 1.341 -6.728 5.130) 8.566 17.506 ( 1.357 0.571 -4.750) 4.973 17.845 ( 0.012 -2.619 -3.977) 4.762 17.942 ( 1.911 -3.092 -5.187) 6.334 18.456 ( -0.986 -0.515 -2.668) 2.890 18.595 ( -0.815 0.958 -4.399) 4.575 18.693 ( -0.129 -0.296 -4.595) 4.607 18.805 ( -0.095 -0.561 -0.467) 0.737 19.273 ( -6.270 10.691 4.290) 13.116 ======================= Grid point 11 (8/102) ======================= q-point: (-0.39 -0.01 0.26) 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 3.36e-05 3.36e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.239 ( 11.106 -6.474 -15.918) 20.461 1.604 ( 16.416 -8.309 -17.267) 25.232 2.463 ( 12.178 -5.524 -18.091) 22.496 2.919 ( -0.136 1.017 0.308) 1.071 3.198 ( -8.200 -3.275 8.959) 12.579 3.219 ( -4.008 3.917 11.193) 12.518 3.537 ( -2.873 2.064 10.983) 11.539 3.851 ( -1.398 1.687 -2.750) 3.516 3.944 ( -1.870 1.572 2.212) 3.296 4.444 ( -3.711 2.724 -1.727) 4.917 4.705 ( -0.857 5.947 5.095) 7.878 4.911 ( -6.471 5.876 5.033) 10.086 5.086 ( 0.276 -6.008 6.188) 8.629 5.400 ( -3.022 -2.020 12.432) 12.952 5.783 ( 6.987 -1.711 7.986) 10.748 6.328 ( -5.771 4.754 -5.715) 9.411 6.446 ( -2.267 -0.500 -3.864) 4.508 6.639 ( -1.012 0.807 8.180) 8.282 7.486 ( 3.313 -1.539 -12.262) 12.794 8.230 ( -0.229 0.467 -10.190) 10.203 8.571 ( 10.174 -3.352 -11.819) 15.951 9.060 ( 7.631 -6.813 -8.765) 13.471 9.945 ( -6.243 5.550 8.565) 11.964 10.210 ( -3.566 -0.816 7.653) 8.482 10.587 ( 0.910 -0.140 6.838) 6.899 10.931 ( -2.725 2.805 12.071) 12.689 13.800 ( -8.099 -1.303 4.277) 9.251 14.148 ( 1.519 6.691 -4.281) 8.088 14.432 ( -4.035 4.583 -8.670) 10.604 14.986 ( 3.181 -9.778 -17.871) 20.618 15.353 ( -3.988 12.101 18.024) 22.073 16.106 ( -2.675 -6.760 8.816) 11.427 16.319 ( 6.441 -5.197 15.244) 17.346 16.988 ( 5.902 -1.114 2.080) 6.356 17.499 ( -0.821 -1.376 -4.795) 5.056 17.869 ( 3.001 0.896 -4.556) 5.528 17.924 ( 2.860 -2.774 -5.334) 6.658 18.452 ( -0.097 1.217 -3.037) 3.273 18.563 ( -1.755 0.417 -4.273) 4.638 18.743 ( 2.720 0.411 -2.870) 3.976 18.780 ( -1.294 0.070 -1.032) 1.656 19.279 ( -10.235 6.174 3.568) 12.474 ======================= Grid point 13 (9/102) ======================= q-point: (-0.39 -0.01 0.51) 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 3.36e-05 3.36e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.062 ( -4.999 0.598 5.363) 7.356 2.200 ( 11.733 2.499 -3.778) 12.577 2.385 ( 1.613 3.776 -2.086) 4.606 2.754 ( -3.703 -0.762 -2.965) 4.805 2.937 ( -4.271 0.982 10.446) 11.328 3.081 ( 3.403 3.007 -4.481) 6.380 3.385 ( -3.216 -1.283 -5.039) 6.114 3.783 ( -0.512 -2.139 -3.229) 3.907 4.032 ( 1.641 0.770 -5.097) 5.410 4.434 ( 3.012 -1.990 4.429) 5.714 4.540 ( -3.994 -9.090 1.637) 10.063 4.758 ( -0.168 -6.190 -1.524) 6.377 5.096 ( -3.428 10.050 7.229) 12.846 5.250 ( -3.082 3.817 -0.978) 5.002 5.870 ( 0.851 0.214 0.143) 0.889 6.222 ( -1.692 -1.292 -0.535) 2.195 6.392 ( 1.875 -3.192 -1.516) 4.000 6.564 ( -2.216 -1.146 -1.589) 2.958 7.621 ( 3.086 1.705 2.428) 4.281 8.339 ( 1.447 -1.304 1.164) 2.269 8.860 ( 5.296 -3.579 -3.658) 7.365 9.343 ( 5.127 8.105 -8.400) 12.749 9.684 ( -2.904 -0.024 7.815) 8.337 10.159 ( -8.028 -1.625 6.116) 10.222 10.441 ( 1.487 0.084 -2.085) 2.562 10.827 ( -3.451 -3.631 -1.303) 5.176 13.577 ( -1.205 2.341 1.270) 2.923 14.184 ( 4.590 -0.013 6.521) 7.974 14.503 ( -0.842 -5.997 -5.994) 8.520 14.957 ( -2.123 -11.133 -4.165) 12.075 15.424 ( 2.592 3.243 -2.092) 4.649 15.771 ( -2.183 10.565 4.257) 11.598 16.379 ( -5.213 3.927 -1.309) 6.657 17.180 ( -0.297 0.466 1.690) 1.778 17.515 ( 1.097 2.678 0.971) 3.053 17.964 ( 0.926 -0.259 -1.476) 1.762 18.030 ( 2.231 1.757 -0.298) 2.856 18.527 ( 0.404 -1.564 -0.789) 1.798 18.551 ( -0.741 -0.302 -0.335) 0.867 18.655 ( 1.291 -5.727 -1.934) 6.181 18.860 ( 3.084 0.670 -2.557) 4.062 19.004 ( -2.827 -3.082 5.959) 7.280 ======================= Grid point 14 (10/102) ======================= q-point: ( 0.61 -0.01 -0.36) 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 3.36e-05 3.36e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.929 ( -7.993 10.840 12.792) 18.575 2.333 ( -7.411 4.389 8.618) 12.184 2.502 ( 0.335 -3.387 1.012) 3.550 2.771 ( 6.194 -1.753 -10.834) 12.602 2.922 ( 3.002 4.024 -6.237) 8.007 3.197 ( 3.862 -2.171 4.553) 6.353 3.271 ( -4.936 -1.322 -9.546) 10.828 3.758 ( 1.925 -1.782 -2.942) 3.942 4.014 ( -5.477 0.367 -1.159) 5.610 4.347 ( 4.089 -4.759 -6.121) 8.765 4.483 ( 2.201 -1.475 9.586) 9.946 4.617 ( 2.678 -8.488 -2.969) 9.383 5.198 ( -3.150 9.087 -2.993) 10.073 5.369 ( -2.367 8.812 2.403) 9.435 5.823 ( -6.520 -0.194 -5.850) 8.762 6.188 ( 5.423 -4.397 2.266) 7.340 6.345 ( 1.532 -3.186 -3.807) 5.195 6.521 ( 0.372 -1.923 -1.459) 2.442 7.725 ( 1.916 2.083 7.672) 8.177 8.294 ( 3.116 -5.869 4.064) 7.789 8.897 ( -0.697 2.849 4.117) 5.055 9.501 ( -0.509 1.329 3.427) 3.710 9.714 ( -0.991 2.781 -0.006) 2.952 10.005 ( -1.323 1.418 -3.615) 4.103 10.470 ( -0.272 -1.647 -4.212) 4.530 10.674 ( -1.254 -3.087 -5.780) 6.672 13.673 ( 3.211 4.486 -1.747) 5.787 14.174 ( -4.254 -7.030 5.634) 9.963 14.474 ( 7.360 -1.560 13.295) 15.276 14.611 ( 2.882 -13.100 -12.481) 18.322 15.584 ( -5.376 7.765 2.771) 9.842 15.922 ( 1.832 2.722 -14.245) 14.618 16.422 ( -5.442 12.722 -2.156) 14.004 17.115 ( -5.135 -0.648 1.638) 5.429 17.597 ( 0.397 2.654 1.162) 2.924 17.948 ( -1.231 -0.970 -1.324) 2.052 18.111 ( 0.474 2.541 4.276) 4.997 18.473 ( -0.965 -1.856 2.080) 2.950 18.547 ( 3.021 -1.457 0.789) 3.446 18.596 ( 4.049 -5.347 1.377) 6.847 18.898 ( 0.827 -2.539 3.283) 4.232 18.923 ( 2.758 -3.152 -3.511) 5.465 ======================= Grid point 15 (11/102) ======================= q-point: ( 0.61 -0.01 -0.24) 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 3.36e-05 3.36e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.144 ( -4.583 0.350 2.632) 5.297 2.212 ( -0.756 10.044 5.277) 11.371 2.382 ( -4.603 1.684 4.533) 6.676 2.721 ( -2.822 -6.792 -7.962) 10.839 3.082 ( -4.856 -2.661 1.764) 5.811 3.139 ( 6.126 1.099 -2.718) 6.792 3.274 ( 3.149 2.312 -2.840) 4.830 3.773 ( 1.661 -0.400 -2.321) 2.882 3.945 ( -1.979 2.652 -4.651) 5.708 4.373 ( 4.912 -2.998 -6.328) 8.553 4.473 ( 0.695 -3.151 5.408) 6.297 4.616 ( 8.203 -1.327 2.256) 8.610 5.248 ( -9.663 4.474 -0.368) 10.654 5.462 ( -2.910 2.883 4.720) 6.249 5.683 ( -3.247 3.582 -7.741) 9.127 6.267 ( 6.691 -1.493 1.033) 6.933 6.356 ( 1.995 -2.269 0.565) 3.074 6.465 ( 0.828 -2.056 -6.120) 6.510 7.739 ( -1.541 -1.270 8.341) 8.577 8.292 ( 6.339 -4.480 0.935) 7.818 8.908 ( -3.656 2.602 8.586) 9.688 9.490 ( 1.661 -2.066 -0.426) 2.685 9.687 ( -7.561 5.061 6.964) 11.457 10.079 ( 3.024 -2.783 -12.855) 13.496 10.382 ( -1.557 1.738 -1.292) 2.667 10.717 ( 4.033 1.584 -4.320) 6.119 13.849 ( -8.059 -6.888 8.172) 13.385 13.872 ( 5.198 4.828 -4.516) 8.410 14.424 ( 6.841 -9.136 -10.080) 15.227 14.794 ( 14.787 1.159 10.864) 18.385 15.482 ( -10.544 0.323 -12.234) 16.154 15.948 ( -6.544 5.059 2.745) 8.715 16.580 ( -4.923 6.983 1.978) 8.769 17.020 ( -2.331 2.478 -4.455) 5.605 17.599 ( -2.710 -0.467 0.811) 2.867 17.917 ( 0.162 0.065 -2.609) 2.615 18.123 ( -2.495 0.347 5.950) 6.462 18.451 ( 2.002 -0.890 -1.116) 2.459 18.547 ( 2.210 -3.328 -1.976) 4.457 18.655 ( 6.800 -1.583 7.596) 10.317 18.885 ( 2.491 -4.881 -5.236) 7.579 18.909 ( 1.453 0.961 3.766) 4.150 ======================= Grid point 16 (12/102) ======================= q-point: (-0.39 -0.01 -0.11) 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 3.36e-05 3.36e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.875 ( 3.412 -16.534 -10.871) 20.079 2.214 ( -4.006 -8.423 -4.407) 10.316 2.501 ( -3.974 6.091 7.453) 10.413 2.694 ( 0.578 13.523 -2.261) 13.723 2.952 ( -1.951 1.400 6.473) 6.904 3.153 ( -3.453 -4.446 2.713) 6.249 3.407 ( 1.317 4.186 -1.780) 4.736 3.815 ( 0.721 1.637 -0.954) 2.027 3.989 ( 0.921 -0.009 -8.814) 8.862 4.427 ( 1.532 -2.484 3.556) 4.600 4.511 ( 9.658 2.390 -1.373) 10.043 4.787 ( 6.813 0.963 0.838) 6.932 5.057 ( -11.792 1.848 4.610) 12.795 5.352 ( -5.070 -0.383 8.396) 9.816 5.841 ( 1.163 6.125 -2.652) 6.775 6.225 ( 0.523 -5.274 -0.308) 5.309 6.387 ( 2.908 0.519 -2.205) 3.686 6.553 ( 2.192 3.351 -2.705) 4.833 7.636 ( -2.166 -3.744 3.969) 5.871 8.304 ( 2.657 -3.557 -2.771) 5.233 8.889 ( 1.456 -3.048 -0.150) 3.381 9.374 ( -7.372 -5.381 -4.675) 10.255 9.682 ( -1.113 5.501 6.239) 8.392 10.088 ( 3.876 0.167 -0.999) 4.006 10.472 ( -0.467 5.015 1.584) 5.280 10.839 ( 3.133 2.233 -0.111) 3.849 13.622 ( -4.619 -0.853 5.813) 7.474 14.073 ( 4.258 3.422 -4.053) 6.802 14.450 ( 8.817 -4.107 -8.139) 12.683 15.067 ( 5.064 -3.473 -7.883) 9.993 15.308 ( 1.100 1.551 1.195) 2.245 15.865 ( -13.400 7.050 11.629) 19.092 16.480 ( -6.747 -0.640 6.842) 9.631 17.107 ( 2.216 2.004 -5.540) 6.294 17.510 ( -2.580 -1.356 0.524) 2.961 17.938 ( 1.029 -0.035 -4.796) 4.906 18.046 ( -2.149 -2.360 2.126) 3.835 18.502 ( 2.357 0.525 -2.969) 3.827 18.530 ( 1.811 -2.296 -1.085) 3.119 18.740 ( 4.294 -1.864 4.176) 6.273 18.816 ( -1.107 -1.854 -5.322) 5.743 19.011 ( 2.609 3.484 5.483) 7.000 ======================= Grid point 17 (13/102) ======================= q-point: ( 0.22 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.014 ( -12.006 19.664 10.511) 25.324 1.172 ( 0.284 20.977 14.192) 25.329 1.903 ( 4.142 30.222 19.481) 36.194 2.973 ( 1.401 -6.387 -3.746) 7.536 3.310 ( 2.213 -9.670 -7.236) 12.279 3.484 ( -2.109 -3.643 -7.173) 8.317 3.651 ( 0.666 -3.393 0.351) 3.476 3.849 ( -2.794 -7.752 1.798) 8.434 4.012 ( 3.469 -5.426 -4.468) 7.839 4.482 ( -0.276 -2.079 -0.736) 2.223 4.781 ( 2.380 -0.542 0.240) 2.452 5.103 ( -2.465 -0.370 -4.260) 4.936 5.156 ( -0.591 -8.383 -5.569) 10.082 5.664 ( 2.426 -4.128 -15.391) 16.119 5.915 ( 1.176 1.693 -8.084) 8.343 6.260 ( 1.772 0.406 9.207) 9.384 6.302 ( -4.544 -6.217 6.687) 10.199 6.784 ( 0.155 -5.510 -3.959) 6.787 7.294 ( -0.031 11.982 4.677) 12.862 8.082 ( -3.382 3.462 7.219) 8.691 8.278 ( 3.189 11.598 8.426) 14.686 8.830 ( 1.661 6.276 4.911) 8.140 10.198 ( -1.421 -5.733 -8.788) 10.588 10.346 ( -2.196 -2.107 -3.682) 4.777 10.692 ( 2.609 -2.381 -5.886) 6.865 11.173 ( 0.046 -6.463 -7.670) 10.030 13.895 ( 1.040 -6.903 -6.695) 9.672 14.146 ( -0.644 0.325 0.561) 0.914 14.373 ( -1.232 4.797 14.910) 15.711 14.598 ( -2.773 -7.160 4.527) 8.914 15.730 ( 0.966 -1.870 -5.819) 6.188 16.127 ( 7.061 -4.080 -7.819) 11.298 16.605 ( -2.633 2.970 -17.294) 17.743 17.010 ( -1.625 3.219 0.778) 3.689 17.411 ( -0.192 1.701 2.238) 2.817 17.779 ( -2.445 3.174 4.975) 6.387 17.799 ( 2.155 3.667 4.033) 5.862 18.419 ( -0.227 1.255 2.260) 2.595 18.511 ( -2.860 -0.132 3.170) 4.272 18.552 ( 3.473 0.420 7.840) 8.585 18.837 ( -0.113 -0.047 -1.692) 1.696 19.388 ( -0.558 -7.647 -0.277) 7.673 ======================= Grid point 18 (14/102) ======================= q-point: ( 0.22 -0.03 0.15) 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 3.36e-05 3.36e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.295 ( 0.899 17.709 8.676) 19.740 1.671 ( 6.418 18.823 11.387) 22.916 2.544 ( 4.912 14.903 4.559) 16.341 2.879 ( 0.206 -2.858 0.670) 2.943 3.185 ( 5.836 -9.425 -7.049) 13.137 3.281 ( -2.861 -7.690 -9.212) 12.336 3.522 ( -2.031 -6.824 0.074) 7.121 3.700 ( -1.191 -2.172 10.806) 11.086 3.961 ( 0.583 -4.039 -3.620) 5.456 4.439 ( -3.373 1.471 -2.598) 4.505 4.680 ( -7.861 -8.482 -1.259) 11.633 4.824 ( -5.449 -4.723 -1.139) 7.300 5.236 ( 7.628 2.179 -5.835) 9.848 5.606 ( -1.006 -3.524 -12.987) 13.494 5.937 ( 1.109 -4.710 -1.575) 5.089 6.116 ( -2.859 0.932 4.009) 5.011 6.290 ( -0.457 -0.238 7.579) 7.597 6.641 ( -1.358 -6.780 -0.308) 6.922 7.556 ( 2.559 10.594 -2.413) 11.162 8.100 ( -2.558 4.069 6.919) 8.424 8.650 ( 5.709 12.927 4.203) 14.744 9.083 ( 7.538 7.586 5.345) 11.956 9.976 ( -5.402 -7.106 -8.196) 12.119 10.213 ( -2.212 -6.195 -1.118) 6.672 10.644 ( -0.458 -4.437 -3.527) 5.686 10.987 ( -3.370 -7.570 -4.081) 9.237 13.833 ( 4.052 -3.260 -10.654) 11.856 14.059 ( -5.323 -1.552 2.633) 6.138 14.270 ( -10.224 -0.307 4.385) 11.129 14.609 ( 9.770 0.414 20.771) 22.957 15.588 ( -9.063 -3.351 -10.318) 14.136 16.215 ( 5.785 -3.843 -8.620) 11.070 16.658 ( 6.618 -0.291 -11.082) 12.911 17.012 ( -1.198 -0.191 5.433) 5.567 17.473 ( 1.647 2.627 0.044) 3.101 17.761 ( -3.231 2.263 7.521) 8.493 17.983 ( 4.936 5.294 0.206) 7.241 18.433 ( -2.021 2.081 1.449) 3.243 18.460 ( -1.874 0.340 3.544) 4.023 18.643 ( 3.178 0.762 4.780) 5.791 18.826 ( -1.431 0.340 -2.621) 3.006 19.203 ( -4.767 -4.529 -3.663) 7.527 ======================= Grid point 19 (15/102) ======================= q-point: ( 0.22 -0.03 0.28) 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 3.36e-05 3.36e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.734 ( 8.395 13.734 6.389) 17.319 2.173 ( 8.359 12.693 9.522) 17.934 2.675 ( -0.571 -0.120 -6.653) 6.678 2.759 ( -1.097 -9.586 -6.539) 11.655 3.134 ( -1.397 -3.778 0.604) 4.073 3.200 ( 3.984 -2.750 -4.598) 6.677 3.321 ( -5.539 -3.498 -1.549) 6.732 3.677 ( 3.164 -3.000 13.652) 14.331 3.889 ( 0.356 -2.302 -0.866) 2.485 4.299 ( -6.775 -6.048 1.887) 9.276 4.423 ( -4.636 3.436 -1.316) 5.919 4.671 ( -7.052 0.920 -0.775) 7.153 5.434 ( 7.893 -2.423 -8.215) 11.647 5.594 ( 3.548 2.817 -6.414) 7.852 5.712 ( -3.316 -10.012 5.000) 11.672 6.222 ( -2.579 4.928 4.338) 7.054 6.252 ( 0.152 2.791 -1.161) 3.027 6.435 ( -2.544 -8.837 2.883) 9.637 7.809 ( 2.519 7.122 -6.879) 10.217 8.124 ( -4.327 4.779 5.282) 8.334 9.003 ( 5.881 8.861 -4.858) 11.692 9.405 ( 4.896 6.214 3.742) 8.751 9.745 ( -2.495 -2.843 -0.387) 3.802 10.015 ( -1.337 -8.356 1.422) 8.581 10.512 ( -1.217 -5.564 -2.963) 6.421 10.746 ( -4.936 -6.148 0.373) 7.893 13.879 ( -2.879 -1.682 1.455) 3.638 13.952 ( 1.784 1.012 -5.189) 5.580 14.132 ( -1.734 2.886 -1.247) 3.590 14.864 ( 7.454 2.845 15.909) 17.797 15.287 ( -7.726 -4.017 -6.163) 10.668 16.143 ( -5.703 -4.187 -0.475) 7.091 16.809 ( 9.296 -4.797 -6.615) 12.377 16.991 ( 4.225 -2.195 2.495) 5.376 17.572 ( 2.244 2.313 0.076) 3.224 17.755 ( -2.329 2.821 7.686) 8.512 18.205 ( 6.024 4.041 -4.995) 8.807 18.404 ( -2.234 0.088 1.332) 2.603 18.455 ( -2.748 3.442 0.949) 4.505 18.713 ( 1.221 1.774 3.753) 4.327 18.784 ( -3.558 0.373 -4.574) 5.806 19.005 ( -6.221 -2.883 -2.328) 7.242 ======================= Grid point 20 (16/102) ======================= q-point: (-0.78 -0.03 0.40) 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 3.36e-05 3.36e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.158 ( 8.261 6.878 3.448) 11.289 2.408 ( 7.533 -5.187 -1.135) 9.216 2.564 ( -7.124 -0.855 -0.628) 7.202 2.705 ( 2.189 -2.110 -2.656) 4.037 2.858 ( -7.678 -3.658 4.028) 9.410 3.197 ( -3.107 0.739 -4.301) 5.357 3.280 ( 6.510 -2.852 -5.235) 8.827 3.664 ( 0.900 -1.749 5.528) 5.867 3.957 ( 6.018 2.107 2.143) 6.727 4.132 ( -3.000 -0.826 10.500) 10.951 4.432 ( -4.118 5.937 -0.907) 7.282 4.577 ( -5.915 3.439 -3.125) 7.522 5.343 ( -0.158 -10.471 2.002) 10.662 5.653 ( 6.170 1.330 0.695) 6.349 5.750 ( 6.460 -3.822 -8.703) 11.493 6.126 ( -6.292 1.460 1.290) 6.587 6.245 ( -0.705 -3.323 4.895) 5.958 6.417 ( 0.722 6.045 0.622) 6.120 7.895 ( -2.372 -0.246 -6.165) 6.610 8.154 ( -4.149 8.204 1.403) 9.300 9.135 ( -1.644 -6.409 -8.949) 11.129 9.444 ( -2.489 5.368 0.283) 5.923 9.788 ( 0.610 -5.363 5.992) 8.064 9.955 ( 6.690 4.744 1.776) 8.391 10.424 ( 2.409 -2.822 -2.280) 4.354 10.576 ( -1.423 -2.021 3.338) 4.154 13.750 ( -2.026 -3.335 -0.311) 3.914 13.983 ( -3.438 4.799 8.547) 10.388 14.412 ( 12.017 9.038 -14.316) 20.761 14.768 ( -12.127 -1.213 -12.427) 17.406 15.386 ( 13.514 1.644 18.653) 23.092 15.801 ( -13.636 -7.791 10.799) 19.059 16.777 ( 7.486 -12.316 -5.839) 15.551 17.131 ( 6.168 1.646 -2.259) 6.771 17.626 ( -0.164 0.014 0.330) 0.369 17.788 ( -1.466 4.065 7.205) 8.401 18.257 ( -1.297 -3.557 -2.955) 4.803 18.443 ( 1.378 2.153 0.172) 2.562 18.511 ( 0.561 4.876 -3.922) 6.283 18.668 ( -7.143 0.287 -7.791) 10.574 18.776 ( -0.031 2.083 3.741) 4.282 18.882 ( -2.674 2.005 1.227) 3.560 ======================= Grid point 21 (17/102) ======================= q-point: ( 0.22 -0.03 -0.47) 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 3.36e-05 3.36e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.174 ( -10.407 -3.492 0.316) 10.982 2.240 ( -16.552 -8.948 2.649) 19.001 2.449 ( 2.688 0.155 -2.366) 3.584 2.660 ( 12.278 2.044 -0.288) 12.450 3.020 ( 3.379 0.718 6.697) 7.536 3.140 ( -2.672 2.017 -3.867) 5.115 3.331 ( 11.354 -7.921 -3.400) 14.255 3.670 ( 0.501 1.310 4.055) 4.291 3.943 ( -2.718 -2.368 6.560) 7.485 4.330 ( 6.173 9.512 -1.630) 11.456 4.493 ( -2.410 5.951 -2.529) 6.900 4.595 ( 0.100 6.256 0.601) 6.286 5.241 ( 5.047 -2.416 -0.229) 5.600 5.560 ( -2.004 -12.159 -7.515) 14.433 5.849 ( 5.370 1.535 2.416) 6.086 6.170 ( 2.036 3.264 -0.533) 3.884 6.244 ( -1.187 4.048 2.444) 4.876 6.515 ( 2.756 0.884 1.720) 3.367 7.744 ( -7.158 -2.936 -3.800) 8.620 8.256 ( -4.189 7.609 0.165) 8.688 8.845 ( -7.811 -8.165 0.279) 11.303 9.318 ( -6.397 -7.571 8.970) 13.368 9.844 ( 4.563 3.680 -10.469) 11.999 10.213 ( 7.052 6.141 -0.684) 9.376 10.415 ( 1.843 -3.142 0.390) 3.663 10.695 ( 7.950 4.819 1.689) 9.449 13.684 ( 1.454 -1.953 -4.153) 4.814 14.049 ( -0.723 5.588 12.834) 14.016 14.481 ( -9.704 -0.834 -13.704) 16.813 14.923 ( 12.609 8.659 -14.720) 21.228 15.310 ( -12.985 -6.581 15.711) 21.419 15.717 ( 11.351 1.835 14.639) 18.615 16.673 ( 6.574 -10.799 -8.873) 15.446 17.231 ( 1.316 -0.490 -1.938) 2.393 17.576 ( -2.321 -1.654 0.087) 2.851 17.829 ( -3.331 3.916 6.887) 8.594 18.124 ( -1.984 -5.601 -1.772) 6.201 18.476 ( -2.600 2.163 0.740) 3.463 18.493 ( -4.054 1.036 -1.347) 4.395 18.639 ( 0.401 -0.390 -1.370) 1.480 18.793 ( -0.679 1.966 0.969) 2.295 19.001 ( 2.911 6.967 -2.938) 8.102 ======================= Grid point 22 (18/102) ======================= q-point: ( 0.22 -0.03 -0.35) 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 3.36e-05 3.36e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.659 ( -20.484 -7.743 7.170) 23.043 1.720 ( -19.036 -8.561 7.660) 22.233 2.511 ( -22.180 -5.877 12.010) 25.898 2.716 ( 11.016 3.973 -6.952) 13.619 3.037 ( 11.430 1.257 -6.124) 13.027 3.396 ( 7.908 3.460 4.983) 9.967 3.443 ( 11.397 -2.634 -10.385) 15.643 3.747 ( 4.160 1.004 4.668) 6.332 3.898 ( -0.342 1.296 2.165) 2.547 4.457 ( -2.180 3.011 -3.737) 5.271 4.654 ( 2.583 5.935 0.415) 6.486 4.869 ( 9.609 6.349 -3.155) 11.941 5.280 ( -3.135 -8.162 -5.292) 10.220 5.431 ( 8.645 4.716 -6.398) 11.743 5.918 ( 1.304 -0.965 -4.015) 4.330 6.253 ( 4.164 -1.403 2.474) 5.042 6.284 ( -3.501 2.843 3.490) 5.703 6.631 ( 6.601 1.092 0.790) 6.738 7.522 ( -9.049 -1.472 -0.126) 9.169 8.238 ( -5.630 0.260 2.963) 6.367 8.517 ( -11.298 -3.165 8.202) 14.315 9.021 ( -6.737 -6.061 6.045) 10.893 10.034 ( 6.616 2.903 -12.158) 14.142 10.375 ( 0.988 -2.329 1.713) 3.055 10.503 ( 7.306 4.725 -4.867) 9.969 10.973 ( 8.403 3.838 -3.044) 9.727 13.740 ( 5.384 0.336 -6.566) 8.498 14.153 ( -0.799 3.376 7.347) 8.124 14.344 ( -2.315 2.254 -1.806) 3.701 14.797 ( -4.927 -12.614 12.749) 18.599 15.485 ( 5.721 13.809 -9.735) 17.838 15.936 ( 7.672 0.323 2.953) 8.227 16.632 ( 5.294 -5.062 -12.247) 14.270 17.160 ( -4.052 -2.911 -0.317) 4.999 17.482 ( -2.742 -1.760 0.196) 3.264 17.818 ( -4.346 3.316 5.799) 7.969 17.945 ( -3.428 -5.482 1.433) 6.622 18.454 ( -2.246 0.957 2.781) 3.701 18.484 ( -1.731 3.224 3.311) 4.935 18.593 ( 0.091 -3.559 3.211) 4.794 18.827 ( -0.059 1.294 -1.333) 1.859 19.216 ( 4.868 4.724 -4.798) 8.309 ======================= Grid point 24 (19/102) ======================= q-point: ( 0.22 -0.03 -0.10) 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 3.36e-05 3.36e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.766 ( -5.810 19.190 12.233) 23.488 0.938 ( -15.018 14.670 15.193) 25.914 1.526 ( -23.585 18.353 28.049) 40.986 3.043 ( 2.941 -3.649 -3.126) 5.634 3.450 ( 1.239 -5.444 -7.563) 9.400 3.497 ( 3.238 0.710 -6.766) 7.534 3.669 ( 1.467 -1.448 0.895) 2.247 3.935 ( 5.815 -3.618 0.297) 6.856 4.105 ( 2.845 -5.597 -7.357) 9.672 4.516 ( 4.908 -4.502 2.047) 6.968 4.765 ( 0.313 -2.468 -1.889) 3.123 5.107 ( -1.974 3.624 -3.523) 5.426 5.254 ( 7.506 -7.101 -5.504) 11.708 5.763 ( 1.960 -1.706 -16.449) 16.653 5.843 ( -4.673 2.082 -10.843) 11.989 6.263 ( 1.179 -4.882 8.899) 10.218 6.387 ( 4.288 1.262 7.181) 8.458 6.843 ( 2.910 -2.950 -6.395) 7.620 7.114 ( -8.314 8.681 9.410) 15.266 8.039 ( 0.469 2.677 8.103) 8.547 8.156 ( -8.155 5.166 8.231) 12.686 8.790 ( -6.192 4.444 3.863) 8.544 10.228 ( 4.735 -2.902 -7.160) 9.062 10.384 ( 0.677 0.617 -5.569) 5.644 10.701 ( -1.055 -1.270 -7.043) 7.234 11.241 ( 3.695 -3.671 -9.338) 10.692 14.000 ( 3.206 -3.804 -2.318) 5.488 14.108 ( 1.544 -1.670 0.092) 2.277 14.301 ( -0.297 2.086 9.508) 9.739 14.720 ( 2.877 -1.448 5.907) 6.728 15.712 ( 3.278 -4.230 -8.312) 9.886 16.212 ( -3.628 -4.092 -4.592) 7.140 16.529 ( -5.371 10.785 -18.384) 21.980 16.979 ( -0.524 1.104 -2.831) 3.084 17.399 ( -0.799 0.962 4.483) 4.654 17.716 ( -0.090 0.264 5.097) 5.104 17.780 ( -3.716 3.683 2.825) 5.945 18.402 ( 0.628 -0.518 2.293) 2.434 18.484 ( 1.568 -0.692 6.895) 7.105 18.586 ( -2.959 1.574 3.423) 4.791 18.836 ( 0.462 -0.318 -1.617) 1.712 19.492 ( 9.227 -8.657 4.597) 13.462 ======================= Grid point 25 (20/102) ======================= q-point: (-0.16 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.637 ( 9.253 -15.414 -16.029) 24.085 0.740 ( -3.350 -20.030 -16.380) 26.091 1.287 ( -2.280 -25.862 -35.023) 43.597 3.076 ( -0.183 3.362 2.876) 4.428 3.468 ( -1.002 5.231 7.062) 8.845 3.521 ( 0.926 0.453 7.757) 7.825 3.690 ( 0.042 1.817 -1.505) 2.360 3.985 ( 0.635 4.176 0.203) 4.229 4.154 ( -0.787 6.908 7.909) 10.530 4.586 ( 0.367 8.779 -3.520) 9.466 4.787 ( -1.176 0.027 2.068) 2.379 5.067 ( 0.779 -1.532 3.140) 3.579 5.348 ( 0.106 7.502 5.842) 9.509 5.722 ( 0.187 1.528 15.762) 15.837 5.837 ( -0.997 -5.375 13.217) 14.303 6.281 ( -2.563 1.905 -10.157) 10.647 6.414 ( 3.210 1.503 -3.578) 5.036 6.875 ( 0.000 3.124 7.389) 8.023 7.018 ( 0.161 -13.192 -11.747) 17.665 8.029 ( 1.694 -1.597 -8.351) 8.669 8.084 ( -1.619 -6.617 -8.698) 11.048 8.721 ( -0.735 -3.851 -4.889) 6.267 10.286 ( 1.103 2.708 4.806) 5.626 10.363 ( 0.034 -1.088 7.757) 7.833 10.696 ( -0.858 -2.189 8.456) 8.777 11.281 ( 0.018 3.636 9.857) 10.506 14.037 ( 0.029 6.301 2.194) 6.672 14.141 ( -0.444 -0.116 -1.010) 1.110 14.276 ( 0.800 -4.523 -10.702) 11.647 14.747 ( 0.402 6.296 -2.463) 6.772 15.765 ( -0.246 1.497 5.101) 5.322 16.185 ( -3.616 1.502 6.982) 8.005 16.431 ( 2.891 -13.410 17.455) 22.201 16.973 ( 0.112 -0.538 4.454) 4.488 17.391 ( 0.059 -0.234 -5.444) 5.449 17.719 ( -0.227 -2.182 -3.649) 4.258 17.734 ( 0.253 -2.835 -3.715) 4.681 18.414 ( -0.013 0.756 -2.682) 2.787 18.514 ( 1.881 0.128 -3.128) 3.652 18.537 ( -2.005 -1.123 -6.209) 6.621 18.841 ( 0.049 0.209 1.553) 1.568 19.618 ( 0.218 15.170 -6.188) 16.385 ======================= Grid point 27 (21/102) ======================= q-point: (-0.16 -0.04 0.29) 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 3.36e-05 3.36e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.219 ( 21.689 6.234 -8.950) 24.277 1.310 ( 19.751 10.483 -9.776) 24.404 1.995 ( 25.185 13.848 -19.762) 34.880 2.920 ( -8.039 -3.346 4.539) 9.819 3.279 ( -10.465 -0.892 7.372) 12.832 3.494 ( -1.769 -1.599 4.077) 4.723 3.617 ( -4.617 -1.910 1.828) 5.320 3.852 ( -4.474 -4.256 -1.589) 6.376 3.952 ( -6.814 -0.132 3.398) 7.615 4.448 ( -1.511 -3.243 1.507) 3.883 4.709 ( -2.768 -3.212 0.023) 4.240 5.074 ( -9.250 -8.018 6.168) 13.707 5.198 ( 4.176 5.365 2.872) 7.381 5.622 ( -9.170 -2.446 10.753) 14.342 5.909 ( 2.261 1.281 8.040) 8.450 6.225 ( 1.299 -2.414 -6.743) 7.279 6.350 ( -4.179 0.434 -5.072) 6.586 6.757 ( -5.227 -2.279 3.365) 6.621 7.323 ( 10.124 3.117 -5.076) 11.746 8.125 ( 5.070 -1.023 -6.170) 8.051 8.303 ( 8.838 7.087 -8.402) 14.105 8.892 ( 5.501 6.849 -4.860) 10.040 10.154 ( -4.623 -4.822 11.376) 13.192 10.386 ( -0.227 -0.342 0.831) 0.927 10.634 ( -4.959 -1.693 5.061) 7.285 11.132 ( -6.594 -3.763 7.152) 10.431 13.876 ( -7.075 -0.737 4.053) 8.187 14.118 ( 1.950 -2.729 0.798) 3.448 14.327 ( 0.288 -4.277 -7.063) 8.262 14.719 ( 1.888 6.219 -11.033) 12.805 15.607 ( -5.630 -8.368 10.536) 14.585 16.089 ( -6.873 2.250 0.489) 7.249 16.678 ( 1.855 4.001 16.556) 17.134 17.046 ( 5.477 1.564 0.503) 5.718 17.431 ( 2.058 1.612 -2.469) 3.596 17.744 ( 2.515 -2.115 -5.731) 6.607 17.865 ( 4.150 4.711 -2.474) 6.748 18.411 ( 1.435 -0.755 -1.834) 2.448 18.474 ( -0.277 -2.730 -6.862) 7.390 18.599 ( -0.136 3.969 -3.723) 5.444 18.830 ( -0.288 -0.826 1.537) 1.769 19.332 ( -6.420 -5.392 1.662) 8.547 ======================= Grid point 28 (22/102) ======================= q-point: (-0.16 -0.04 0.41) 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 3.36e-05 3.36e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.797 ( 21.244 4.457 -4.233) 22.116 1.899 ( 17.071 10.310 -8.044) 21.504 2.578 ( -2.366 -0.947 4.350) 5.042 2.755 ( 3.974 7.005 -7.703) 11.144 3.030 ( -10.037 0.305 6.654) 12.046 3.296 ( -9.234 -5.084 -2.471) 10.827 3.527 ( -4.870 3.623 6.379) 8.805 3.688 ( -2.659 -3.341 -2.293) 4.847 3.900 ( 0.373 1.253 -3.394) 3.637 4.367 ( 0.859 -4.631 4.529) 6.534 4.541 ( -5.046 -6.042 -0.113) 7.873 4.671 ( -7.131 -10.353 0.786) 12.596 5.375 ( -7.513 -0.319 2.659) 7.976 5.461 ( 6.277 8.568 4.069) 11.374 5.937 ( -2.827 -0.017 1.316) 3.118 6.189 ( 3.131 -5.253 -2.697) 6.684 6.255 ( -4.835 -1.183 0.439) 4.997 6.600 ( -4.719 -2.202 0.118) 5.209 7.592 ( 7.402 5.321 0.310) 9.122 8.166 ( 4.322 -5.075 -2.927) 7.281 8.679 ( 7.915 10.634 -3.901) 13.818 9.187 ( 6.070 8.909 -7.046) 12.879 9.937 ( -4.253 -6.160 12.197) 14.311 10.298 ( -1.518 -7.092 -3.106) 7.890 10.501 ( -5.996 2.138 3.230) 7.139 10.868 ( -8.194 -5.973 2.861) 10.536 13.752 ( -4.865 1.530 2.941) 5.887 14.057 ( -0.934 -5.082 -10.258) 11.486 14.296 ( 7.294 -2.600 12.589) 14.780 15.030 ( 11.003 8.694 -19.129) 23.719 15.205 ( -11.761 -11.304 15.838) 22.736 15.952 ( -10.735 1.336 -9.521) 14.411 16.769 ( -2.522 7.467 10.479) 13.112 17.192 ( 4.696 -0.015 2.462) 5.303 17.527 ( 2.432 2.473 -1.788) 3.902 17.753 ( 3.324 -2.870 -7.117) 8.362 18.071 ( 3.560 6.488 1.634) 7.579 18.424 ( 1.160 -1.848 -2.608) 3.400 18.429 ( 2.222 -1.917 -1.191) 3.167 18.661 ( -0.971 2.764 -1.900) 3.492 18.791 ( -0.403 -1.964 1.297) 2.388 19.085 ( -4.929 -7.113 3.922) 9.501 ======================= Grid point 29 (23/102) ======================= q-point: (-0.16 -0.04 0.54) 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 3.36e-05 3.36e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.248 ( 11.528 3.648 -1.528) 12.188 2.375 ( -1.429 0.293 -1.224) 1.904 2.496 ( 11.888 7.316 -5.093) 14.858 2.662 ( -12.943 2.370 1.953) 13.303 2.965 ( -9.957 -3.812 -1.336) 10.746 3.062 ( 6.373 -5.500 7.094) 11.008 3.494 ( -10.303 6.711 5.209) 13.354 3.636 ( 3.103 -1.658 -1.112) 3.690 4.013 ( 3.441 3.119 -7.976) 9.230 4.156 ( -7.046 -6.735 -4.594) 10.776 4.366 ( 2.340 -3.620 2.907) 5.199 4.487 ( 1.447 -4.968 0.024) 5.174 5.355 ( -1.686 8.188 -1.812) 8.554 5.758 ( -3.033 -6.829 -3.528) 8.263 5.796 ( 3.031 9.131 6.218) 11.455 6.082 ( -3.535 -4.915 1.153) 6.163 6.216 ( 2.042 2.167 -0.302) 2.992 6.453 ( -2.742 -5.039 -0.931) 5.812 7.829 ( 3.977 5.026 2.539) 6.894 8.091 ( 1.933 -7.543 0.110) 7.788 9.050 ( 5.822 10.741 3.589) 12.733 9.409 ( 1.414 -1.209 -2.683) 3.265 9.795 ( 0.038 1.451 3.054) 3.382 10.076 ( -4.589 -7.214 -5.067) 9.939 10.475 ( -2.074 2.692 2.003) 3.945 10.602 ( -4.566 -3.890 -0.049) 5.999 13.745 ( -1.341 3.721 -0.019) 3.956 13.937 ( 0.746 -5.145 -9.207) 10.573 14.490 ( 11.613 0.913 15.004) 18.995 14.706 ( -13.011 -9.748 16.380) 23.079 15.490 ( 14.287 8.335 -16.834) 23.600 15.688 ( -13.728 -1.572 -16.659) 21.643 16.898 ( -3.677 10.273 7.326) 13.143 17.201 ( -0.376 -3.441 3.892) 5.208 17.615 ( 0.882 2.186 -2.651) 3.547 17.746 ( 2.432 -3.886 -7.014) 8.379 18.240 ( 0.200 5.391 1.890) 5.716 18.418 ( 1.939 -3.226 -0.582) 3.808 18.493 ( 6.309 1.124 4.562) 7.866 18.619 ( -4.515 -2.698 6.633) 8.465 18.769 ( 0.968 -0.060 -3.081) 3.230 18.866 ( -1.726 -5.228 -0.654) 5.544 ======================= Grid point 30 (24/102) ======================= q-point: (-0.16 -0.04 -0.34) 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 3.36e-05 3.36e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.999 ( -15.598 -7.094 -4.893) 17.820 2.383 ( -11.302 -8.589 -8.413) 16.501 2.572 ( 8.223 -0.002 1.422) 8.346 2.803 ( -4.726 7.451 10.452) 13.678 2.942 ( 12.556 2.673 -3.719) 13.365 3.147 ( 9.938 -0.702 6.253) 11.762 3.393 ( -10.154 5.889 3.682) 12.301 3.714 ( 1.743 2.023 -3.564) 4.454 3.927 ( -4.286 -0.435 -4.131) 5.969 4.191 ( 4.816 4.363 -5.939) 8.803 4.340 ( 1.708 -2.878 1.647) 3.730 4.518 ( 7.206 -1.374 0.471) 7.351 5.517 ( -1.786 -1.027 1.482) 2.538 5.627 ( 3.493 6.420 -4.563) 8.617 5.760 ( -9.702 -2.715 5.967) 11.710 6.125 ( 6.189 1.508 -0.686) 6.407 6.278 ( -1.577 -6.292 1.421) 6.641 6.378 ( 2.790 7.790 -2.141) 8.547 7.870 ( -3.358 -4.165 4.534) 7.013 8.034 ( 4.265 -1.854 -2.274) 5.177 9.134 ( -6.512 -7.816 5.293) 11.468 9.398 ( 4.712 1.794 2.630) 5.686 9.788 ( -5.707 -3.950 -6.005) 9.178 9.987 ( 2.042 7.252 -3.414) 8.272 10.495 ( -0.134 3.119 2.646) 4.092 10.632 ( 5.563 3.667 0.407) 6.675 13.825 ( 1.176 2.794 -3.999) 5.018 13.900 ( 4.172 -2.248 -4.855) 6.785 14.277 ( -11.762 -3.742 15.089) 19.494 14.818 ( 10.790 4.200 10.411) 15.571 15.337 ( -11.425 -3.507 -16.316) 20.225 15.928 ( 13.295 4.044 -10.306) 17.301 16.988 ( -7.107 5.801 6.682) 11.349 17.076 ( -2.823 -1.821 3.006) 4.508 17.623 ( -2.468 -0.582 -2.702) 3.706 17.712 ( 1.890 -2.604 -7.117) 7.811 18.314 ( -2.537 0.611 4.341) 5.065 18.388 ( 1.697 -4.818 0.730) 5.160 18.407 ( -2.862 -1.382 0.710) 3.257 18.685 ( 5.732 1.668 7.398) 9.506 18.743 ( -1.578 -0.998 -3.538) 4.000 18.880 ( 5.345 1.573 -0.933) 5.649 ======================= Grid point 31 (25/102) ======================= q-point: (-0.16 -0.04 -0.21) 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 3.36e-05 3.36e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.486 ( -15.921 -9.617 -6.406) 19.672 1.865 ( -11.773 -15.654 -10.090) 22.033 2.632 ( -1.923 -5.652 3.117) 6.735 2.845 ( 1.772 -1.006 -4.363) 4.815 3.191 ( 6.609 4.082 5.550) 9.547 3.306 ( -3.213 5.534 8.666) 10.772 3.440 ( 3.488 7.024 -1.875) 8.063 3.704 ( -1.728 0.257 -10.819) 10.960 3.947 ( 2.133 2.366 5.725) 6.552 4.354 ( 3.904 -0.644 2.868) 4.887 4.510 ( 8.153 10.737 0.926) 13.513 4.680 ( 7.503 2.518 -0.906) 7.966 5.424 ( -9.518 -3.968 5.153) 11.528 5.531 ( 5.083 -0.962 7.064) 8.756 5.917 ( 2.568 8.164 -2.333) 8.871 6.103 ( -1.169 -3.692 -1.231) 4.064 6.279 ( 1.307 2.765 -3.089) 4.347 6.594 ( 3.025 6.117 0.946) 6.889 7.630 ( -4.444 -9.558 2.373) 10.804 8.068 ( 0.635 -0.703 -5.331) 5.414 8.779 ( -6.500 -12.079 -1.766) 13.830 9.243 ( -7.037 -8.412 -5.803) 12.408 9.864 ( 4.517 7.317 7.930) 11.697 10.178 ( 1.376 7.221 -0.912) 7.407 10.601 ( 3.294 2.674 2.336) 4.843 10.884 ( 6.250 6.939 3.955) 10.142 13.882 ( 2.252 -0.636 1.189) 2.625 13.986 ( 0.382 2.959 -0.760) 3.079 14.130 ( 1.233 2.634 4.760) 5.578 14.833 ( -11.154 -0.642 -20.130) 23.023 15.360 ( 11.747 3.431 12.564) 17.539 16.187 ( 7.309 0.100 -1.423) 7.447 16.827 ( -7.601 -1.890 10.223) 12.879 17.046 ( -4.137 2.221 -1.230) 4.854 17.524 ( -2.978 -2.391 -1.738) 4.196 17.710 ( 1.498 -1.155 -7.889) 8.112 18.099 ( -6.023 -5.745 2.717) 8.756 18.399 ( 0.993 -0.413 -1.107) 1.544 18.417 ( 2.217 -0.173 -2.900) 3.655 18.695 ( -1.766 -0.592 -4.257) 4.647 18.785 ( 2.326 0.559 3.865) 4.545 19.081 ( 6.466 4.563 3.047) 8.480 ======================= Grid point 32 (26/102) ======================= q-point: (-0.16 -0.04 -0.09) 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 3.36e-05 3.36e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.966 ( -9.680 -13.130 -10.363) 19.326 1.282 ( -9.705 -17.957 -14.329) 24.939 2.086 ( -12.003 -26.639 -15.838) 33.235 2.962 ( 2.836 4.437 2.644) 5.893 3.366 ( -2.165 7.158 7.061) 10.285 3.417 ( 3.797 4.459 8.439) 10.272 3.632 ( 2.407 2.838 -1.149) 3.894 3.782 ( 3.098 6.866 -3.373) 8.253 4.043 ( 1.002 3.426 6.222) 7.173 4.442 ( 3.219 1.851 1.078) 3.866 4.756 ( 4.116 0.931 0.796) 4.294 5.029 ( 7.173 11.382 5.397) 14.496 5.176 ( -5.191 -2.605 2.755) 6.428 5.688 ( 2.157 4.139 15.266) 15.963 5.937 ( -1.003 -3.233 7.654) 8.369 6.184 ( 4.850 5.346 -8.644) 11.262 6.317 ( -2.810 2.187 -8.477) 9.194 6.761 ( 2.264 4.839 3.896) 6.612 7.326 ( -3.471 -11.120 -3.976) 12.309 8.045 ( -0.156 -1.284 -7.522) 7.633 8.378 ( -6.000 -12.448 -7.098) 15.534 8.932 ( -6.575 -7.019 -3.906) 10.380 10.115 ( 4.920 6.092 7.712) 10.990 10.325 ( 0.469 4.395 3.747) 5.794 10.704 ( 1.759 1.252 4.624) 5.103 11.134 ( 3.694 6.315 7.645) 10.581 13.918 ( -0.795 4.372 6.914) 8.219 14.085 ( 4.342 0.940 -2.289) 4.998 14.287 ( 4.728 1.146 -5.624) 7.436 14.646 ( -5.914 3.447 -14.478) 16.015 15.650 ( 7.364 2.754 10.691) 13.270 16.256 ( -0.495 -0.086 5.863) 5.884 16.626 ( -6.225 -3.357 15.246) 16.806 16.997 ( -0.861 -1.135 -1.375) 1.981 17.426 ( -1.643 -1.820 -2.273) 3.343 17.726 ( 1.911 -1.025 -7.195) 7.514 17.874 ( -4.411 -4.999 -1.529) 6.840 18.402 ( 0.920 -0.760 -1.811) 2.169 18.463 ( 1.686 0.556 -5.704) 5.974 18.629 ( -3.062 -1.100 -4.721) 5.734 18.826 ( 0.864 0.358 2.191) 2.383 19.319 ( 5.242 6.814 0.623) 8.620 ======================= Grid point 33 (27/102) ======================= q-point: ( 0.45 -0.05 0.05) 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 3.36e-05 3.36e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.996 ( -5.966 11.983 6.578) 14.915 2.182 ( -0.551 10.170 5.089) 11.386 2.383 ( 5.047 -8.872 -7.677) 12.771 2.728 ( -2.368 -8.316 4.042) 9.545 2.933 ( 0.328 -4.856 -8.222) 9.555 3.074 ( 2.629 7.052 -0.245) 7.530 3.410 ( 0.796 -3.836 3.387) 5.179 3.813 ( 0.804 -1.346 3.394) 3.739 4.016 ( -1.129 0.805 6.829) 6.969 4.440 ( -0.306 1.988 -5.391) 5.754 4.714 ( -3.965 -2.568 2.632) 5.408 4.802 ( 6.499 -0.723 1.630) 6.739 4.926 ( -4.273 -2.456 -8.366) 9.710 5.252 ( 3.480 -2.485 -5.714) 7.137 5.862 ( -0.685 -2.246 1.204) 2.639 6.232 ( -0.098 1.842 0.531) 1.920 6.421 ( -0.316 0.871 1.575) 1.828 6.577 ( -0.128 -3.163 2.919) 4.306 7.608 ( 0.427 3.668 -3.468) 5.066 8.335 ( -0.871 2.634 0.341) 2.795 8.930 ( 0.213 5.478 4.214) 6.915 9.249 ( 1.557 4.985 5.605) 7.661 9.677 ( -0.339 -5.437 -7.851) 9.556 10.160 ( -2.083 -2.962 -2.246) 4.261 10.451 ( 1.105 -2.586 -0.082) 2.814 10.870 ( 0.300 -2.991 0.775) 3.104 13.563 ( 1.040 -0.280 -3.675) 3.830 14.153 ( -2.941 0.577 -1.191) 3.225 14.569 ( -1.131 0.024 5.280) 5.400 15.055 ( 1.173 7.720 23.697) 24.950 15.511 ( -12.604 -4.797 -16.146) 21.037 15.559 ( 13.337 -4.954 -8.583) 16.616 16.373 ( 2.953 -2.303 -1.713) 4.118 17.153 ( -1.927 -1.198 2.234) 3.184 17.484 ( -0.162 1.438 -1.278) 1.930 17.957 ( -0.775 -0.114 2.461) 2.583 18.018 ( 0.486 2.823 -0.340) 2.884 18.536 ( -0.809 -1.213 1.743) 2.273 18.551 ( -0.260 1.558 0.644) 1.706 18.760 ( 3.885 2.357 5.517) 7.147 18.821 ( -2.918 2.816 -1.111) 4.205 19.039 ( 0.138 -3.631 -6.327) 7.296 ======================= Grid point 34 (28/102) ======================= q-point: (-0.55 -0.05 0.17) 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 3.36e-05 3.36e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.078 ( 4.988 -4.020 -5.691) 8.568 2.146 ( 2.088 -14.454 -15.242) 21.109 2.408 ( -5.437 5.507 5.036) 9.233 2.631 ( 3.898 6.146 11.749) 13.820 2.997 ( 3.299 4.462 -1.428) 5.730 3.204 ( 0.340 0.671 -4.212) 4.278 3.304 ( -0.692 -5.386 6.554) 8.511 3.796 ( -0.549 0.240 4.918) 4.955 3.952 ( -2.035 -2.218 3.666) 4.744 4.468 ( -0.514 1.157 -3.313) 3.546 4.533 ( -8.825 3.318 3.063) 9.913 4.781 ( -7.172 0.755 -0.720) 7.248 5.024 ( 11.524 -1.431 1.653) 11.729 5.354 ( 7.237 -0.234 -3.892) 8.220 5.681 ( -2.601 -8.459 6.499) 10.979 6.362 ( -1.437 5.298 -1.241) 5.628 6.394 ( -2.321 1.586 -0.651) 2.885 6.482 ( -0.887 -2.078 8.676) 8.966 7.714 ( 0.960 3.740 -10.286) 10.987 8.386 ( -2.112 4.075 -2.409) 5.184 8.887 ( -2.309 -3.119 -8.573) 9.410 9.413 ( 8.089 -3.070 -6.963) 11.106 9.617 ( -0.557 1.128 2.414) 2.722 10.141 ( -2.051 4.708 10.871) 12.023 10.362 ( -0.004 -5.254 1.335) 5.421 10.783 ( -2.083 -3.154 5.870) 6.982 13.703 ( 5.514 6.953 -5.640) 10.515 14.013 ( -7.722 -2.155 1.995) 8.262 14.565 ( -5.589 6.952 8.456) 12.291 15.113 ( -15.479 -1.759 -9.970) 18.496 15.288 ( 7.252 1.724 16.225) 17.856 15.725 ( 13.615 -5.906 -7.165) 16.480 16.453 ( 7.387 -3.483 -2.169) 8.450 17.010 ( -1.438 -6.924 7.777) 10.512 17.549 ( 1.808 2.382 -2.926) 4.184 17.925 ( -0.581 -1.197 1.641) 2.113 18.078 ( 1.607 0.572 -5.046) 5.327 18.491 ( -1.582 -0.129 0.857) 1.803 18.576 ( -0.678 2.122 0.940) 2.418 18.776 ( -3.758 0.504 -4.614) 5.972 18.915 ( -0.962 4.742 -3.086) 5.739 18.959 ( -2.816 1.746 3.024) 4.486 ======================= Grid point 35 (29/102) ======================= q-point: (-0.55 -0.05 0.30) 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 3.36e-05 3.36e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.802 ( 3.926 -16.105 -14.347) 21.923 2.124 ( 11.839 -8.156 -14.287) 20.268 2.519 ( -3.111 9.917 2.392) 10.665 2.834 ( 1.079 3.747 8.555) 9.402 3.013 ( -3.697 -4.734 8.379) 10.310 3.208 ( 0.078 3.265 6.147) 6.961 3.244 ( 0.495 -1.370 -1.224) 1.903 3.801 ( -2.248 1.992 4.069) 5.058 3.923 ( 2.126 0.758 -0.050) 2.258 4.433 ( -4.274 3.229 9.633) 11.022 4.529 ( -1.486 2.308 -11.445) 11.770 4.698 ( -5.360 6.069 2.487) 8.470 5.114 ( 4.940 -7.743 4.058) 10.041 5.358 ( -1.100 -6.160 0.635) 6.289 5.646 ( 9.484 -0.971 7.915) 12.391 6.321 ( -5.976 3.637 -1.662) 7.191 6.362 ( -0.448 -0.084 7.988) 8.001 6.538 ( -0.894 2.595 0.885) 2.884 7.764 ( -1.814 1.302 -13.404) 13.589 8.379 ( -4.765 3.450 -5.750) 8.226 8.843 ( 3.902 -2.700 -10.360) 11.395 9.437 ( 6.192 -7.678 -10.259) 14.232 9.683 ( -0.140 5.228 3.109) 6.085 10.070 ( -5.894 -2.806 11.682) 13.382 10.416 ( 4.575 3.441 5.882) 8.208 10.681 ( -1.425 -1.575 9.241) 9.482 13.789 ( -7.724 -2.621 1.260) 8.254 14.044 ( 7.044 10.866 -7.254) 14.843 14.613 ( -6.462 6.529 -1.577) 9.321 14.779 ( -11.040 1.835 5.147) 12.318 15.432 ( 7.618 -4.636 -0.928) 8.966 15.888 ( 6.799 0.011 8.100) 10.575 16.352 ( 0.948 -14.332 5.103) 15.243 16.971 ( 7.766 -2.318 3.352) 8.771 17.605 ( -0.320 0.138 -3.276) 3.294 17.913 ( 1.586 -0.229 0.094) 1.606 18.100 ( 1.420 -1.692 -6.787) 7.137 18.477 ( -1.087 1.541 -0.983) 2.127 18.603 ( -1.943 1.957 0.628) 2.828 18.689 ( -4.515 1.540 -4.382) 6.477 18.896 ( 0.426 -0.040 -4.569) 4.589 19.030 ( -6.597 8.037 5.034) 11.552 ======================= Grid point 36 (30/102) ======================= q-point: (-0.55 -0.05 0.42) 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 3.36e-05 3.36e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.816 ( 13.394 0.375 -14.888) 20.029 2.233 ( 9.224 -4.217 -13.682) 17.031 2.524 ( -8.279 -1.476 3.780) 9.220 2.819 ( -7.323 -3.851 12.035) 14.605 2.842 ( -0.043 2.449 6.313) 6.772 3.186 ( -2.959 -2.043 -8.551) 9.276 3.297 ( 4.330 1.080 12.661) 13.425 3.789 ( -1.071 0.985 4.776) 4.993 4.011 ( 2.939 -0.101 0.896) 3.074 4.480 ( 0.459 1.880 -2.902) 3.488 4.529 ( -4.392 8.410 -0.687) 9.512 4.787 ( -2.521 6.618 3.318) 7.821 5.012 ( 4.216 -8.996 -1.340) 10.025 5.210 ( 0.561 -5.150 2.871) 5.923 5.805 ( 6.728 -1.778 5.057) 8.602 6.278 ( -6.068 3.964 -2.332) 7.614 6.411 ( 0.714 2.469 4.753) 5.404 6.528 ( 0.604 -0.890 3.063) 3.246 7.697 ( -4.209 -0.558 -9.928) 10.797 8.375 ( -2.066 1.854 -5.827) 6.454 8.907 ( 0.985 3.566 -5.225) 6.402 9.368 ( 2.940 -8.240 -3.464) 9.409 9.694 ( -3.661 -1.544 2.442) 4.663 10.034 ( 3.207 4.119 1.814) 5.527 10.462 ( -0.360 -2.182 5.442) 5.874 10.749 ( 3.928 3.453 7.142) 8.852 13.613 ( -4.646 -1.250 -0.891) 4.893 14.263 ( -2.222 -0.239 -5.854) 6.266 14.517 ( -2.375 4.053 -2.466) 5.306 14.927 ( -0.216 16.054 11.295) 19.631 15.413 ( 4.091 -7.567 -7.901) 11.680 15.800 ( -4.896 -10.654 8.073) 14.236 16.237 ( 8.209 -2.602 6.013) 10.503 17.106 ( 6.673 -1.467 0.977) 6.902 17.549 ( -2.145 -1.786 -3.396) 4.396 17.953 ( 1.582 -0.318 0.195) 1.626 18.071 ( -1.002 -1.268 -3.571) 3.920 18.504 ( 0.925 1.025 -1.180) 1.816 18.570 ( -1.983 0.764 -0.098) 2.127 18.703 ( -2.085 4.737 -0.852) 5.245 18.942 ( 0.368 1.394 -7.532) 7.669 18.984 ( -6.058 2.187 6.199) 8.939 ======================= Grid point 38 (31/102) ======================= q-point: ( 0.45 -0.05 -0.33) 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 3.36e-05 3.36e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.526 ( -15.884 -0.011 13.774) 21.025 1.941 ( -15.460 5.574 14.736) 22.073 2.584 ( 0.488 -0.326 -1.413) 1.530 2.971 ( 7.853 2.062 4.486) 9.276 3.012 ( -1.087 3.171 -5.580) 6.509 3.085 ( 6.357 1.271 -10.761) 12.563 3.478 ( 2.812 -1.056 -5.304) 6.096 3.848 ( 0.906 -0.759 -0.296) 1.218 3.943 ( -2.686 -1.175 5.656) 6.370 4.403 ( 0.318 -2.125 0.117) 2.152 4.619 ( 6.637 -9.431 -4.740) 12.469 4.816 ( 2.196 -5.671 0.031) 6.082 5.089 ( 0.658 9.566 -7.552) 12.206 5.354 ( 1.065 2.604 -10.990) 11.344 5.887 ( -2.256 2.065 -3.180) 4.412 6.209 ( 4.026 -3.977 4.385) 7.160 6.408 ( 1.419 -1.017 3.722) 4.112 6.608 ( 1.976 -1.721 -3.277) 4.196 7.559 ( -3.614 1.865 3.433) 5.323 8.246 ( -1.823 -2.228 7.140) 7.698 8.769 ( -8.106 1.089 7.361) 11.003 9.227 ( -8.032 8.028 8.404) 14.127 9.810 ( 6.487 -2.581 -7.744) 10.426 10.134 ( 3.470 -2.528 -6.150) 7.501 10.561 ( 3.129 0.957 -4.564) 5.616 10.882 ( 2.037 -3.583 -6.132) 7.389 13.663 ( 4.584 3.241 -5.816) 8.083 14.140 ( 2.378 -2.477 5.439) 6.432 14.396 ( -0.754 -10.622 7.497) 13.023 15.018 ( -1.172 5.606 16.342) 17.316 15.322 ( 0.152 -9.192 -12.674) 15.658 16.007 ( 6.200 11.742 -11.423) 17.516 16.431 ( -3.924 4.919 -11.438) 13.055 17.091 ( -3.326 -1.056 2.438) 4.257 17.493 ( -0.281 2.481 2.015) 3.208 17.920 ( -1.705 -1.395 6.231) 6.610 17.987 ( -3.083 2.560 1.515) 4.284 18.470 ( -1.931 -2.165 2.063) 3.560 18.531 ( 1.245 -1.589 3.180) 3.767 18.743 ( 1.570 -2.103 -1.731) 3.144 18.789 ( -1.371 0.493 5.662) 5.846 19.106 ( 6.104 -3.720 -5.750) 9.174 ======================= Grid point 39 (32/102) ======================= q-point: ( 0.45 -0.05 -0.20) 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 3.36e-05 3.36e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.526 ( -4.901 18.880 12.574) 23.207 1.822 ( -13.037 12.115 14.918) 23.222 2.551 ( -0.770 0.541 2.573) 2.740 2.871 ( -7.240 -1.218 5.265) 9.035 3.108 ( 0.912 -7.166 -6.499) 9.717 3.273 ( 7.647 2.987 -8.681) 11.948 3.460 ( 0.179 -5.009 -10.261) 11.419 3.816 ( 1.310 -2.401 2.368) 3.617 3.916 ( 0.051 0.339 0.049) 0.346 4.370 ( 3.327 -3.356 3.182) 5.697 4.595 ( 4.389 -4.759 -5.939) 8.786 4.768 ( 6.895 -6.962 -4.059) 10.607 5.228 ( -4.396 6.827 -5.877) 10.024 5.410 ( 1.601 -1.206 -5.148) 5.524 5.818 ( -6.434 1.674 -8.522) 10.808 6.249 ( 6.099 -2.337 4.864) 8.143 6.407 ( 2.432 -4.062 2.526) 5.366 6.614 ( 1.930 -1.754 -5.273) 5.882 7.542 ( -3.168 3.585 8.280) 9.563 8.231 ( 3.061 0.330 8.231) 8.788 8.661 ( -8.482 5.063 8.020) 12.724 9.218 ( -8.948 7.817 10.270) 15.705 9.815 ( 5.036 -5.981 -9.250) 12.112 10.253 ( 5.734 2.529 -6.285) 8.875 10.536 ( -2.295 -4.815 -5.616) 7.745 10.866 ( 4.240 -3.234 -9.127) 10.571 13.843 ( 3.272 1.119 -2.447) 4.236 13.966 ( -1.601 -6.610 -1.294) 6.923 14.390 ( 8.733 -1.240 12.756) 15.509 15.101 ( 5.588 -11.641 -18.635) 22.672 15.194 ( -4.384 10.044 17.762) 20.870 16.113 ( -4.731 -2.938 -8.342) 10.031 16.501 ( -4.418 7.793 -10.773) 14.011 17.032 ( -2.480 3.367 -2.652) 4.952 17.537 ( -1.497 2.018 3.546) 4.346 17.858 ( -1.154 0.275 6.089) 6.203 17.991 ( -2.815 3.329 2.793) 5.177 18.437 ( 0.779 -0.007 2.321) 2.448 18.543 ( 3.273 -1.524 5.448) 6.536 18.703 ( -0.064 -2.822 -2.568) 3.817 18.798 ( 0.378 1.204 4.036) 4.228 19.125 ( 6.959 -7.659 -4.377) 11.236 ======================= Grid point 40 (33/102) ======================= q-point: ( 0.45 -0.05 -0.07) 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 3.36e-05 3.36e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.852 ( -7.329 17.108 11.960) 22.124 1.913 ( -4.821 16.671 10.795) 20.438 2.553 ( 5.592 -12.344 -8.322) 15.903 2.777 ( -5.271 13.121 8.120) 16.306 2.913 ( 0.242 -9.841 -3.482) 10.441 3.239 ( -3.343 -11.300 -8.129) 14.316 3.416 ( 2.643 0.102 -3.126) 4.095 3.813 ( 2.575 -2.380 1.784) 3.934 3.964 ( 0.282 3.711 3.114) 4.853 4.402 ( 2.023 -0.088 -0.449) 2.074 4.628 ( 7.936 -3.492 -3.412) 9.318 4.807 ( 6.708 -4.599 -2.657) 8.556 5.138 ( -10.033 -0.276 -7.957) 12.808 5.331 ( -2.265 -4.473 -2.221) 5.483 5.810 ( 0.249 3.845 -6.261) 7.352 6.316 ( -0.041 -5.895 3.181) 6.699 6.354 ( 3.512 1.221 3.029) 4.796 6.609 ( 1.521 -1.969 -3.587) 4.366 7.562 ( -1.751 2.823 4.696) 5.752 8.313 ( 0.600 1.185 4.218) 4.423 8.705 ( 0.802 8.862 9.710) 13.170 9.200 ( -7.701 7.675 11.316) 15.693 9.784 ( 2.902 -6.004 -11.864) 13.610 10.330 ( -3.608 -6.880 -7.116) 10.535 10.407 ( 4.443 0.975 -3.158) 5.537 10.891 ( 3.208 -2.698 -4.915) 6.460 13.660 ( -2.784 -6.568 -1.144) 7.225 14.093 ( 3.683 3.798 -5.745) 7.809 14.544 ( 7.762 -2.643 11.576) 14.186 14.972 ( -3.657 1.306 3.757) 5.403 15.374 ( 8.339 0.837 1.092) 8.452 15.851 ( -10.400 -4.775 -12.207) 16.733 16.448 ( -4.903 -1.150 -3.529) 6.149 17.124 ( -0.189 5.201 -3.592) 6.324 17.502 ( -2.660 0.199 1.761) 3.196 17.911 ( 1.037 3.439 2.965) 4.658 17.992 ( -2.208 1.808 3.340) 4.393 18.489 ( 1.410 2.347 0.990) 2.911 18.571 ( 0.698 -1.103 2.888) 3.170 18.675 ( 3.183 -1.876 4.986) 6.206 18.821 ( -0.645 1.042 2.124) 2.452 19.092 ( 4.253 -6.212 -7.096) 10.345 ======================= Grid point 41 (34/102) ======================= q-point: ( 0.06 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.453 ( -15.844 21.667 -0.000) 26.842 0.503 ( -0.102 23.983 -0.000) 23.983 0.888 ( 7.649 41.273 -0.000) 41.976 3.106 ( 0.097 -2.945 0.000) 2.947 3.549 ( 0.748 -4.928 0.000) 4.985 3.605 ( -0.907 0.153 -0.000) 0.920 3.648 ( 0.108 -1.731 0.000) 1.735 3.986 ( -0.643 -4.816 0.000) 4.858 4.235 ( 0.949 -7.292 0.000) 7.354 4.507 ( -0.039 -1.038 0.000) 1.039 4.809 ( 1.400 -1.249 0.000) 1.877 5.095 ( -0.934 1.727 -0.000) 1.964 5.410 ( -0.583 -6.514 0.000) 6.540 5.985 ( 0.215 0.911 -0.000) 0.936 6.018 ( -0.555 3.916 -0.000) 3.955 6.065 ( 5.103 -5.906 0.000) 7.805 6.376 ( -4.305 -10.677 0.000) 11.513 6.949 ( 0.045 -4.410 0.000) 4.410 6.952 ( -0.590 14.806 -0.000) 14.817 7.941 ( -1.977 1.966 -0.000) 2.788 7.994 ( 1.951 6.871 -0.000) 7.142 8.672 ( 1.579 3.886 -0.000) 4.195 10.329 ( -2.050 -1.204 -0.000) 2.377 10.505 ( 0.007 -3.739 0.000) 3.739 10.818 ( 1.420 -1.935 0.000) 2.400 11.382 ( 0.036 -4.275 0.000) 4.275 14.097 ( 2.221 -2.702 0.000) 3.497 14.106 ( -0.658 -0.454 -0.000) 0.800 14.148 ( -2.432 1.969 -0.000) 3.129 14.731 ( -0.479 -7.270 0.000) 7.286 15.815 ( 0.130 -0.818 0.000) 0.828 16.253 ( 4.956 -1.412 0.000) 5.153 16.794 ( -3.591 5.050 -0.000) 6.196 17.005 ( 0.066 -3.028 0.000) 3.028 17.338 ( -0.028 1.931 -0.000) 1.931 17.676 ( -2.387 1.399 -0.000) 2.767 17.682 ( 2.326 1.985 0.000) 3.058 18.365 ( 0.021 0.482 -0.000) 0.482 18.412 ( -0.618 0.958 -0.000) 1.140 18.489 ( 0.984 0.260 0.000) 1.018 18.857 ( 0.012 -0.149 0.000) 0.149 19.437 ( -0.797 -1.830 0.000) 1.996 ======================= Grid point 42 (35/102) ======================= q-point: ( 0.06 -0.06 0.19) 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 3.36e-05 3.36e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.861 ( 12.713 13.721 -0.000) 18.705 1.113 ( 10.601 20.571 -0.000) 23.142 1.920 ( 13.639 31.381 -0.000) 34.216 2.991 ( -3.049 -4.887 0.000) 5.760 3.453 ( 2.458 -7.606 0.000) 7.994 3.526 ( -4.368 -1.612 -0.000) 4.656 3.580 ( -1.906 -3.122 0.000) 3.658 3.737 ( -4.412 -10.802 0.000) 11.668 4.116 ( -0.379 -4.173 0.000) 4.190 4.461 ( -2.393 -0.740 -0.000) 2.505 4.761 ( -4.301 -1.279 -0.000) 4.487 5.086 ( -8.232 -13.143 0.000) 15.509 5.201 ( 5.285 3.867 0.000) 6.549 5.935 ( -12.166 -8.013 -0.000) 14.568 6.013 ( 1.950 -1.625 0.000) 2.538 6.070 ( -2.348 2.453 -0.000) 3.396 6.165 ( 8.356 -3.213 0.000) 8.953 6.799 ( -2.494 -6.352 0.000) 6.824 7.295 ( 3.769 14.305 -0.000) 14.794 7.964 ( 0.609 1.398 -0.000) 1.525 8.304 ( 6.283 13.265 -0.000) 14.677 8.897 ( 6.839 6.388 0.000) 9.358 10.204 ( -2.999 -5.346 0.000) 6.130 10.361 ( -3.048 -6.520 0.000) 7.198 10.754 ( -2.902 -2.338 -0.000) 3.727 11.214 ( -3.962 -7.523 0.000) 8.502 14.025 ( -5.155 -1.533 -0.000) 5.378 14.052 ( -2.540 -0.955 -0.000) 2.714 14.211 ( 6.917 1.383 0.000) 7.054 14.490 ( -2.302 -9.784 0.000) 10.051 15.756 ( -3.941 -2.462 -0.000) 4.647 16.320 ( -3.298 1.354 -0.000) 3.565 16.862 ( 4.701 2.173 0.000) 5.179 16.928 ( 0.849 -3.362 0.000) 3.468 17.407 ( 1.359 2.937 -0.000) 3.236 17.641 ( -2.424 0.827 -0.000) 2.561 17.854 ( 5.888 5.442 0.000) 8.017 18.378 ( -0.445 0.979 -0.000) 1.076 18.391 ( -1.571 1.352 -0.000) 2.073 18.582 ( 3.627 0.699 0.000) 3.694 18.849 ( -0.632 -0.082 -0.000) 0.638 19.321 ( -4.077 -3.871 -0.000) 5.622 ======================= Grid point 43 (36/102) ======================= q-point: ( 0.06 -0.06 0.31) 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 3.36e-05 3.36e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.425 ( 17.297 9.291 0.000) 19.634 1.752 ( 12.723 16.412 -0.000) 20.766 2.661 ( 8.613 15.301 -0.000) 17.558 2.801 ( -6.243 -3.228 -0.000) 7.028 3.266 ( -7.234 -6.111 -0.000) 9.469 3.395 ( -8.278 -3.201 -0.000) 8.875 3.450 ( 5.551 -5.943 0.000) 8.133 3.533 ( 3.012 -5.945 0.000) 6.664 4.022 ( -1.283 -3.251 0.000) 3.495 4.391 ( -3.471 0.411 -0.000) 3.495 4.513 ( -9.049 -12.111 0.000) 15.118 4.666 ( -9.075 -2.552 -0.000) 9.427 5.476 ( 9.559 6.402 0.000) 11.505 5.622 ( -9.348 0.343 -0.000) 9.354 5.879 ( -2.506 -10.347 0.000) 10.646 6.085 ( -1.437 2.907 -0.000) 3.243 6.248 ( 4.370 -1.565 0.000) 4.642 6.603 ( -3.008 -7.367 0.000) 7.957 7.667 ( 3.951 12.363 -0.000) 12.979 8.006 ( 0.973 0.336 0.000) 1.030 8.759 ( 7.556 15.225 -0.000) 16.996 9.184 ( 6.624 7.528 -0.000) 10.027 9.976 ( -3.347 -9.999 0.000) 10.544 10.139 ( -3.813 -6.925 0.000) 7.905 10.626 ( -3.694 -2.614 -0.000) 4.526 10.926 ( -6.587 -8.566 0.000) 10.806 13.879 ( -5.035 -1.290 -0.000) 5.197 13.957 ( -5.113 -0.472 -0.000) 5.134 14.348 ( 5.546 -5.130 0.000) 7.555 14.485 ( 13.923 3.227 0.000) 14.292 15.514 ( -10.537 -5.482 -0.000) 11.878 16.154 ( -14.128 1.025 -0.000) 14.165 16.957 ( 4.426 0.902 0.000) 4.517 17.015 ( 9.512 -3.884 0.000) 10.274 17.506 ( 1.804 3.165 -0.000) 3.643 17.624 ( -1.054 1.041 -0.000) 1.481 18.131 ( 7.633 7.004 0.000) 10.360 18.383 ( -1.474 1.532 -0.000) 2.126 18.389 ( -1.020 0.315 -0.000) 1.067 18.649 ( 1.828 0.512 0.000) 1.899 18.824 ( -1.674 0.005 -0.000) 1.674 19.115 ( -6.809 -4.741 -0.000) 8.297 ======================= Grid point 44 (37/102) ======================= q-point: ( 0.06 -0.06 0.44) 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 3.36e-05 3.36e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.954 ( 16.513 7.080 0.000) 17.967 2.288 ( 12.221 8.649 0.000) 14.972 2.591 ( -10.088 -1.407 -0.000) 10.185 2.883 ( -8.635 0.346 -0.000) 8.642 2.940 ( -0.464 -8.956 0.000) 8.968 3.211 ( -7.595 2.442 -0.000) 7.978 3.477 ( 9.527 -7.375 0.000) 12.048 3.588 ( 6.001 1.584 0.000) 6.206 3.942 ( 0.433 -2.206 0.000) 2.248 4.103 ( -7.751 -7.608 -0.000) 10.861 4.358 ( -1.818 2.143 -0.000) 2.810 4.518 ( -7.182 3.270 -0.000) 7.891 5.552 ( -2.283 5.285 -0.000) 5.757 5.565 ( -2.743 -12.273 0.000) 12.576 5.828 ( 9.579 5.780 0.000) 11.188 6.102 ( -2.969 1.772 -0.000) 3.457 6.309 ( 0.776 3.208 -0.000) 3.300 6.345 ( -2.690 -10.408 0.000) 10.751 7.941 ( 1.062 8.693 -0.000) 8.757 7.990 ( -1.663 -1.620 -0.000) 2.321 9.203 ( 6.166 11.577 -0.000) 13.117 9.424 ( -1.787 2.365 -0.000) 2.964 9.722 ( 3.773 -6.704 0.000) 7.692 9.941 ( -3.317 -4.066 0.000) 5.247 10.527 ( -0.274 -1.771 0.000) 1.792 10.635 ( -5.013 -6.141 0.000) 7.927 13.786 ( -1.627 -0.613 -0.000) 1.739 13.848 ( -4.217 0.133 -0.000) 4.219 14.518 ( 11.377 3.775 0.000) 11.987 14.823 ( 7.797 0.169 0.000) 7.799 15.217 ( -2.823 -1.760 -0.000) 3.327 15.784 ( -18.272 -3.782 -0.000) 18.659 17.058 ( 6.943 -8.392 0.000) 10.892 17.111 ( 4.543 3.516 0.000) 5.745 17.604 ( 0.758 3.298 -0.000) 3.384 17.626 ( -0.922 0.608 -0.000) 1.104 18.343 ( -1.215 -2.295 0.000) 2.596 18.388 ( -2.604 3.641 -0.000) 4.476 18.449 ( 9.198 5.623 0.000) 10.781 18.696 ( 1.559 0.801 0.000) 1.753 18.784 ( -2.505 0.731 -0.000) 2.610 18.850 ( -9.214 -4.174 -0.000) 10.115 ======================= Grid point 45 (38/102) ======================= q-point: ( 0.06 -0.06 -0.44) 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 3.36e-05 3.36e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.235 ( -16.387 -2.977 -0.000) 16.655 2.367 ( 4.507 0.649 0.000) 4.553 2.436 ( -9.228 -5.807 -0.000) 10.903 2.667 ( 10.771 1.516 0.000) 10.877 2.956 ( 9.739 -3.701 0.000) 10.418 3.151 ( -7.048 3.538 -0.000) 7.886 3.539 ( 8.289 -4.020 0.000) 9.213 3.658 ( -0.075 -3.023 0.000) 3.024 3.889 ( -2.817 -2.430 -0.000) 3.720 4.115 ( 9.307 10.023 -0.000) 13.678 4.414 ( 0.994 4.524 -0.000) 4.632 4.466 ( -5.827 4.253 -0.000) 7.214 5.341 ( 2.853 -7.311 0.000) 7.848 5.718 ( 4.034 7.297 -0.000) 8.338 5.874 ( -9.041 -9.160 0.000) 12.870 6.063 ( 3.724 3.248 0.000) 4.941 6.239 ( 2.700 -1.244 0.000) 2.973 6.436 ( 2.711 4.809 -0.000) 5.520 7.859 ( -5.043 -4.325 -0.000) 6.644 8.092 ( -2.085 6.995 -0.000) 7.299 9.106 ( -9.236 -12.545 0.000) 15.578 9.347 ( -1.455 -4.420 0.000) 4.654 9.917 ( 7.212 4.464 0.000) 8.482 9.945 ( 0.033 9.635 -0.000) 9.635 10.501 ( 1.024 -2.825 0.000) 3.005 10.600 ( 7.135 2.863 0.000) 7.688 13.789 ( 2.021 0.469 0.000) 2.074 13.799 ( -1.401 0.935 -0.000) 1.685 14.697 ( -9.575 -0.394 -0.000) 9.583 14.931 ( 10.893 11.250 -0.000) 15.659 15.262 ( -16.551 -9.392 -0.000) 19.030 15.455 ( 16.666 0.734 0.000) 16.682 16.979 ( 4.093 -9.273 0.000) 10.136 17.241 ( 0.804 2.474 -0.000) 2.601 17.594 ( -2.302 -0.564 -0.000) 2.370 17.662 ( -1.752 3.052 -0.000) 3.519 18.257 ( -0.069 -4.789 0.000) 4.789 18.411 ( -1.915 2.958 -0.000) 3.524 18.565 ( -9.242 -2.962 -0.000) 9.705 18.663 ( 2.799 -1.654 0.000) 3.251 18.758 ( 1.041 1.733 -0.000) 2.021 18.845 ( 3.227 8.490 -0.000) 9.082 ======================= Grid point 46 (39/102) ======================= q-point: ( 0.06 -0.06 -0.31) 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 3.36e-05 3.36e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.771 ( -21.243 -3.342 -0.000) 21.504 1.797 ( -19.611 -11.943 -0.000) 22.961 2.598 ( -14.629 -11.820 -0.000) 18.807 2.700 ( 9.979 4.201 0.000) 10.827 3.140 ( 9.011 -0.188 0.000) 9.013 3.209 ( 13.526 2.739 0.000) 13.800 3.604 ( -0.808 0.066 -0.000) 0.811 3.663 ( 4.938 2.364 0.000) 5.475 3.867 ( 5.017 -2.319 0.000) 5.527 4.451 ( -3.223 3.472 -0.000) 4.737 4.503 ( 5.739 6.392 -0.000) 8.591 4.681 ( 9.289 13.133 -0.000) 16.086 5.408 ( 8.044 0.704 0.000) 8.075 5.509 ( -5.939 -7.734 0.000) 9.752 5.936 ( 4.653 2.665 0.000) 5.362 6.154 ( -2.981 5.284 -0.000) 6.067 6.277 ( 2.222 -0.994 0.000) 2.434 6.595 ( 6.354 1.683 0.000) 6.573 7.602 ( -8.935 -5.815 -0.000) 10.661 8.135 ( -5.902 4.815 -0.000) 7.617 8.633 ( -9.424 -12.993 0.000) 16.051 9.116 ( -4.686 -8.441 0.000) 9.654 10.140 ( 6.790 3.836 0.000) 7.799 10.190 ( -0.473 10.616 -0.000) 10.626 10.536 ( 5.974 -1.071 0.000) 6.069 10.898 ( 10.298 5.934 0.000) 11.885 13.835 ( 2.084 1.888 0.000) 2.812 13.890 ( 4.623 2.308 0.000) 5.167 14.558 ( -5.456 2.504 -0.000) 6.003 14.705 ( -15.317 -7.712 -0.000) 17.149 15.425 ( 10.867 9.411 0.000) 14.375 15.796 ( 15.119 -0.189 0.000) 15.120 16.889 ( 3.689 -5.981 0.000) 7.027 17.216 ( -5.058 -0.775 -0.000) 5.117 17.512 ( -3.269 -1.407 -0.000) 3.559 17.665 ( -3.182 2.713 -0.000) 4.181 18.091 ( -3.737 -7.750 0.000) 8.604 18.400 ( -3.610 0.541 -0.000) 3.651 18.417 ( -2.268 1.672 -0.000) 2.818 18.629 ( 0.323 -2.913 0.000) 2.931 18.813 ( 0.770 1.441 -0.000) 1.634 19.127 ( 5.002 7.886 -0.000) 9.338 ======================= Grid point 47 (40/102) ======================= q-point: ( 0.06 -0.06 -0.19) 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 3.36e-05 3.36e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.125 ( -21.445 -10.697 -0.000) 23.965 1.204 ( -22.813 -7.570 -0.000) 24.036 1.781 ( -29.739 -16.565 -0.000) 34.041 2.968 ( 6.888 3.392 0.000) 7.678 3.372 ( 10.142 0.680 0.000) 10.165 3.529 ( 7.988 3.260 0.000) 8.628 3.608 ( -0.748 1.247 -0.000) 1.454 3.834 ( 4.842 4.296 0.000) 6.473 3.998 ( 10.065 0.029 0.000) 10.065 4.474 ( -0.194 1.896 -0.000) 1.906 4.701 ( 3.668 3.710 -0.000) 5.217 5.136 ( 9.688 7.856 0.000) 12.473 5.231 ( -4.475 -4.201 -0.000) 6.138 5.760 ( 13.450 5.659 0.000) 14.592 6.000 ( 0.682 -0.674 0.000) 0.959 6.137 ( -5.158 0.705 -0.000) 5.206 6.284 ( 1.983 -1.607 0.000) 2.553 6.788 ( 7.192 2.567 0.000) 7.636 7.276 ( -12.362 -3.299 -0.000) 12.795 8.060 ( -6.411 1.055 -0.000) 6.497 8.213 ( -8.561 -7.956 -0.000) 11.687 8.846 ( -4.838 -7.277 0.000) 8.738 10.317 ( -0.428 3.044 -0.000) 3.073 10.360 ( 6.560 3.045 0.000) 7.232 10.686 ( 5.510 2.556 0.000) 6.074 11.206 ( 8.136 4.055 0.000) 9.091 13.957 ( 4.413 2.772 0.000) 5.212 14.043 ( 3.183 3.100 0.000) 4.443 14.324 ( -7.885 -5.130 -0.000) 9.407 14.578 ( 3.140 1.880 0.000) 3.660 15.732 ( 4.278 4.240 0.000) 6.023 16.074 ( 9.883 1.379 0.000) 9.979 16.912 ( 4.778 -0.625 0.000) 4.819 17.020 ( -8.708 -2.979 -0.000) 9.204 17.411 ( -3.227 -1.377 -0.000) 3.508 17.663 ( -2.374 2.939 -0.000) 3.778 17.841 ( -4.509 -6.431 0.000) 7.855 18.375 ( -0.885 0.421 -0.000) 0.980 18.402 ( -2.096 1.950 -0.000) 2.862 18.561 ( 0.133 -4.181 0.000) 4.183 18.846 ( 0.306 0.667 -0.000) 0.734 19.346 ( 3.244 4.396 -0.000) 5.463 ======================= Grid point 49 (41/102) ======================= q-point: (-0.33 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.285 ( 9.451 -16.194 -15.779) 24.506 1.487 ( -2.795 -19.461 -16.734) 25.817 2.386 ( -0.665 -16.733 -25.500) 30.507 2.885 ( -3.605 6.487 4.444) 8.650 3.140 ( -1.837 9.150 8.991) 12.959 3.304 ( 3.880 2.938 10.683) 11.739 3.537 ( -2.062 4.956 11.517) 12.707 3.885 ( 1.260 2.803 -0.862) 3.191 3.952 ( -1.053 1.468 0.548) 1.887 4.470 ( -0.012 4.347 0.215) 4.353 4.779 ( -2.261 -2.000 0.919) 3.156 4.978 ( 4.134 2.280 7.718) 9.047 5.030 ( -1.382 6.534 6.211) 9.121 5.373 ( 0.977 2.916 12.897) 13.258 5.739 ( -2.401 -6.425 9.064) 11.366 6.406 ( -2.148 1.156 -5.244) 5.783 6.418 ( 2.696 6.025 -4.506) 7.992 6.651 ( 0.218 0.686 9.483) 9.510 7.476 ( 0.381 -3.619 -13.657) 14.134 8.257 ( 2.103 -0.972 -9.786) 10.056 8.518 ( -2.015 -11.145 -14.787) 18.626 8.971 ( -0.653 -6.352 -8.990) 11.027 9.991 ( -1.467 7.803 11.044) 13.602 10.258 ( 5.061 0.446 5.123) 7.216 10.542 ( -3.541 0.251 8.911) 9.592 10.968 ( 0.358 2.078 12.325) 12.504 13.799 ( 1.069 9.778 2.571) 10.167 14.160 ( -4.259 0.709 -1.403) 4.539 14.636 ( 13.265 -2.293 -7.006) 15.176 14.783 ( -9.674 -0.846 -16.243) 18.924 15.565 ( 4.369 1.486 10.456) 11.429 15.876 ( -8.046 6.248 16.154) 19.098 16.326 ( 3.193 -5.412 10.391) 12.144 16.977 ( 0.006 -7.467 3.982) 8.463 17.487 ( 0.292 1.682 -5.222) 5.493 17.861 ( -1.466 -3.495 -2.801) 4.713 17.908 ( 1.203 -3.148 -6.823) 7.610 18.469 ( 0.054 -0.334 -2.789) 2.810 18.577 ( 1.338 0.958 -3.556) 3.918 18.721 ( -1.776 -2.315 -7.714) 8.247 18.797 ( 0.833 0.184 1.446) 1.678 19.347 ( -0.185 12.193 3.968) 12.824 ======================= Grid point 50 (42/102) ======================= q-point: (-0.33 -0.08 0.20) 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 3.36e-05 3.36e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.080 ( 3.765 -13.388 -17.801) 22.590 1.264 ( 15.780 -11.573 -17.379) 26.172 2.185 ( 11.364 -10.328 -34.770) 38.010 2.963 ( -2.758 4.527 4.355) 6.861 3.256 ( -0.592 4.077 11.869) 12.563 3.311 ( -2.197 -2.444 11.675) 12.129 3.600 ( -3.421 4.789 9.002) 10.755 3.929 ( -4.638 2.464 0.287) 5.260 3.980 ( -1.192 3.039 3.338) 4.669 4.548 ( -5.175 4.832 -1.190) 7.180 4.697 ( 0.128 1.395 5.145) 5.332 4.999 ( -0.554 -0.968 6.362) 6.459 5.123 ( -4.407 4.622 7.165) 9.598 5.458 ( -1.607 -1.598 13.068) 13.263 5.621 ( 7.214 -3.126 11.298) 13.765 6.409 ( -1.916 3.585 -5.629) 6.944 6.495 ( -1.638 -0.149 -2.932) 3.362 6.653 ( -0.407 -0.091 12.051) 12.058 7.427 ( 2.083 -2.371 -21.005) 21.240 8.250 ( -1.284 -1.512 -12.206) 12.366 8.379 ( 7.195 -4.493 -13.585) 16.016 8.920 ( 5.367 -4.799 -8.942) 11.480 10.064 ( -5.058 6.781 8.744) 12.166 10.272 ( -1.802 -3.108 6.027) 7.016 10.531 ( 3.543 -0.352 9.608) 10.246 10.986 ( -2.169 1.871 15.619) 15.880 13.979 ( -7.950 2.481 -0.065) 8.328 14.106 ( 1.387 7.967 -0.973) 8.145 14.527 ( -3.632 -4.101 -12.148) 13.326 14.874 ( 6.240 -2.147 -7.885) 10.282 15.499 ( -9.135 6.483 11.552) 16.091 16.061 ( 7.295 4.313 12.057) 14.738 16.217 ( 2.512 -11.924 11.867) 17.009 16.878 ( 3.901 -3.634 7.104) 8.882 17.523 ( -1.285 0.946 -7.501) 7.669 17.810 ( 2.138 -0.641 -3.868) 4.466 17.869 ( 2.393 -3.567 -6.059) 7.427 18.467 ( -1.145 1.261 -4.067) 4.409 18.599 ( -1.431 -0.630 -5.113) 5.346 18.675 ( 3.165 -1.022 -4.719) 5.773 18.798 ( -0.404 -0.074 1.446) 1.503 19.502 ( -9.756 9.854 3.228) 14.237 ======================= Grid point 53 (43/102) ======================= q-point: (-0.33 -0.08 0.57) 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 3.36e-05 3.36e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.107 ( -7.041 5.227 7.739) 11.696 2.304 ( 11.239 6.474 -3.902) 13.545 2.455 ( 5.747 2.782 -2.795) 6.970 2.703 ( -5.006 -3.313 -3.031) 6.725 2.965 ( -4.335 0.650 7.577) 8.754 3.123 ( 0.999 -0.949 -3.437) 3.703 3.371 ( -3.474 0.253 -2.310) 4.179 3.726 ( 0.670 -3.127 -2.369) 3.980 4.070 ( 1.848 3.220 -3.846) 5.346 4.304 ( -1.080 -6.948 0.835) 7.081 4.454 ( 0.456 -2.471 1.698) 3.033 4.587 ( -0.410 -8.739 0.151) 8.750 5.257 ( -2.805 6.565 -1.691) 7.337 5.425 ( -1.606 11.244 3.912) 12.013 5.873 ( 1.345 -0.173 0.907) 1.631 6.166 ( -3.557 -4.610 -1.112) 5.928 6.300 ( 2.371 -4.492 -2.055) 5.479 6.529 ( -1.160 -2.467 0.612) 2.794 7.681 ( 2.428 3.990 1.646) 4.952 8.250 ( 1.124 -6.915 0.909) 7.065 8.866 ( 3.421 4.314 -1.862) 5.812 9.482 ( 2.754 1.841 -3.480) 4.805 9.690 ( 1.284 3.062 1.329) 3.576 10.129 ( -8.556 -0.782 6.008) 10.483 10.442 ( 2.154 -0.123 -1.386) 2.564 10.727 ( -3.302 -5.705 -1.324) 6.723 13.658 ( -1.763 5.389 -1.706) 5.921 14.160 ( 5.747 -1.977 7.847) 9.925 14.363 ( 1.876 -6.822 -4.075) 8.165 14.670 ( -7.317 -14.161 5.594) 16.893 15.582 ( 5.822 9.440 -7.166) 13.205 15.930 ( -3.703 4.607 -5.950) 8.387 16.534 ( -4.429 10.111 1.142) 11.097 17.168 ( 0.159 -1.724 4.367) 4.697 17.588 ( 0.518 4.120 -0.645) 4.203 17.942 ( 1.926 -1.930 -3.089) 4.120 18.090 ( 1.236 3.883 1.133) 4.230 18.479 ( 1.378 -2.931 0.150) 3.242 18.522 ( 1.644 -3.398 -3.972) 5.480 18.546 ( -2.700 -3.596 5.912) 7.428 18.854 ( 1.844 -0.932 -3.765) 4.294 18.925 ( -1.587 -3.958 4.193) 5.981 ======================= Grid point 54 (44/102) ======================= q-point: ( 0.67 -0.08 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.223 ( -1.746 13.526 4.532) 14.371 2.312 ( -10.980 -3.302 -0.049) 11.465 2.509 ( -4.314 3.719 5.888) 8.192 2.721 ( 2.633 -4.352 -5.169) 7.252 2.974 ( 7.979 0.792 -6.277) 10.183 3.094 ( 6.042 -6.915 5.960) 10.948 3.279 ( -6.525 3.187 -5.410) 9.055 3.721 ( 3.403 -1.781 0.070) 3.841 4.032 ( -5.720 1.813 -4.881) 7.735 4.306 ( 2.336 -0.629 -5.073) 5.620 4.441 ( 2.134 -3.542 6.920) 8.062 4.458 ( 6.205 -4.507 -0.939) 7.726 5.400 ( -3.797 9.587 -3.431) 10.868 5.538 ( -6.061 6.833 6.555) 11.243 5.781 ( -4.840 -3.994 -6.723) 9.196 6.107 ( 7.844 -2.912 2.140) 8.637 6.309 ( 2.403 -0.087 0.085) 2.406 6.448 ( 0.587 -4.432 -2.731) 5.239 7.776 ( -1.679 2.422 4.989) 5.795 8.158 ( 5.654 -6.302 1.085) 8.535 8.992 ( -3.232 5.019 5.266) 7.960 9.421 ( 3.497 -5.850 0.620) 6.843 9.840 ( -5.082 7.008 3.589) 9.371 10.037 ( -0.017 0.064 -7.513) 7.514 10.422 ( -2.002 -1.322 -1.886) 3.051 10.630 ( 3.648 -1.291 -2.277) 4.490 13.795 ( 1.822 7.008 -4.907) 8.747 14.030 ( -7.992 -5.983 6.936) 12.157 14.318 ( 2.042 -10.871 -5.651) 12.421 14.497 ( 13.526 -0.001 10.421) 17.075 15.701 ( -9.648 2.681 -7.234) 12.353 15.981 ( 2.670 3.620 -7.706) 8.923 16.681 ( -4.820 10.835 1.786) 11.993 17.079 ( -2.444 -2.644 2.166) 4.202 17.653 ( -2.266 2.501 -1.615) 3.741 17.911 ( 0.751 -2.407 -3.236) 4.102 18.171 ( -1.780 2.865 4.712) 5.795 18.427 ( -0.311 -2.655 1.362) 3.000 18.486 ( 3.610 -4.679 -0.787) 5.962 18.523 ( 5.128 -0.501 4.969) 7.158 18.843 ( 1.099 -2.348 -2.413) 3.542 18.877 ( 1.633 -1.050 1.097) 2.229 ======================= Grid point 55 (45/102) ======================= q-point: (-0.33 -0.08 -0.17) 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 3.36e-05 3.36e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.910 ( -7.067 -12.669 -10.527) 17.924 2.343 ( -8.078 -7.665 -3.595) 11.702 2.535 ( -0.206 5.622 5.647) 7.971 2.675 ( 2.007 9.407 -0.577) 9.637 3.022 ( -3.450 -0.113 9.495) 10.103 3.161 ( 3.493 -0.647 0.566) 3.598 3.353 ( 3.139 4.440 -3.162) 6.290 3.779 ( 2.893 0.771 2.142) 3.682 4.005 ( -2.821 1.448 -9.593) 10.103 4.313 ( 5.732 -1.478 0.887) 5.986 4.417 ( 2.689 -1.487 -1.295) 3.335 4.630 ( 7.810 1.891 3.317) 8.693 5.300 ( -11.252 0.884 3.916) 11.947 5.458 ( -5.596 -2.450 6.012) 8.571 5.812 ( 1.811 7.706 -4.593) 9.152 6.208 ( 1.907 -5.704 2.447) 6.493 6.302 ( 4.390 0.582 -2.130) 4.913 6.494 ( 3.248 3.217 -2.647) 5.283 7.699 ( -3.837 -2.852 3.518) 5.936 8.211 ( 6.063 -2.794 -3.202) 7.405 8.918 ( -4.119 -2.028 3.417) 5.724 9.455 ( 1.072 -1.149 -2.258) 2.751 9.749 ( -5.804 -0.750 1.598) 6.067 10.036 ( 0.593 1.443 -2.119) 2.631 10.465 ( 0.976 4.860 1.406) 5.152 10.746 ( 5.598 1.319 0.505) 5.773 13.754 ( -7.988 -1.874 7.822) 11.336 13.991 ( 3.200 5.757 -6.963) 9.584 14.258 ( 8.619 -6.240 -9.650) 14.365 14.830 ( 13.931 2.779 13.628) 19.686 15.452 ( -10.675 -3.136 -16.320) 19.752 16.063 ( -4.802 5.235 7.181) 10.101 16.643 ( -8.694 -0.396 9.033) 12.543 17.068 ( 1.495 1.696 -5.023) 5.508 17.586 ( -4.471 -0.761 -0.830) 4.611 17.911 ( 1.681 -0.763 -6.304) 6.569 18.108 ( -3.823 -1.763 3.628) 5.557 18.442 ( 3.082 -0.078 -2.871) 4.212 18.477 ( 3.094 -2.440 -1.134) 4.100 18.645 ( 4.823 0.827 7.303) 8.791 18.818 ( 0.512 -1.735 -5.023) 5.339 18.943 ( 3.524 2.234 3.660) 5.550 ======================= Grid point 57 (46/102) ======================= q-point: ( 0.29 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.436 ( -12.103 20.353 8.066) 25.015 1.610 ( -0.782 20.719 11.212) 23.572 2.466 ( 1.634 21.550 9.594) 23.646 2.820 ( 4.829 -7.729 -4.195) 10.033 3.086 ( 3.461 -10.564 -6.154) 12.706 3.347 ( -3.609 -9.421 -8.854) 13.423 3.504 ( 3.399 -9.462 0.474) 10.065 3.734 ( -1.614 -3.817 8.323) 9.298 3.935 ( 1.742 -2.009 -0.639) 2.735 4.481 ( -0.533 1.682 -3.035) 3.510 4.766 ( 2.332 -0.973 1.676) 3.033 4.897 ( -2.609 -11.241 -3.487) 12.055 5.163 ( -1.688 1.308 -7.082) 7.397 5.551 ( 5.622 -6.550 -12.161) 14.913 5.911 ( 0.472 -1.911 -2.995) 3.584 6.197 ( -3.849 -2.656 4.365) 6.397 6.304 ( -0.451 2.922 5.726) 6.444 6.649 ( 0.458 -7.341 0.743) 7.393 7.520 ( 0.971 10.014 -1.401) 10.158 8.175 ( -4.379 5.478 5.520) 8.925 8.546 ( 4.067 13.470 7.592) 15.988 8.973 ( 1.921 7.236 5.156) 9.090 10.052 ( -1.368 -7.936 -10.706) 13.397 10.285 ( -4.636 -3.750 -0.239) 5.968 10.609 ( 3.855 -5.356 -4.482) 7.977 11.019 ( 0.365 -8.129 -3.547) 8.876 13.766 ( 2.219 -4.995 -9.499) 10.959 14.156 ( -3.108 0.707 0.647) 3.252 14.432 ( 6.344 -2.089 13.753) 15.289 14.523 ( -12.860 3.401 9.997) 16.639 15.685 ( 2.015 -2.388 -5.411) 6.248 16.015 ( 9.034 -6.557 -9.009) 14.345 16.583 ( 0.652 -4.146 -12.382) 13.074 17.080 ( -4.295 2.370 3.428) 5.985 17.459 ( -0.286 2.823 -0.580) 2.896 17.841 ( -4.340 2.788 5.034) 7.208 17.893 ( 3.737 5.091 3.220) 7.089 18.462 ( -0.368 2.570 2.752) 3.783 18.509 ( -2.789 -0.060 2.235) 3.574 18.569 ( 3.386 1.815 5.681) 6.858 18.841 ( 0.007 0.424 -1.797) 1.846 19.262 ( -0.468 -4.917 -4.422) 6.629 ======================= Grid point 58 (47/102) ======================= q-point: ( 0.29 -0.09 0.21) 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 3.36e-05 3.36e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.685 ( -3.812 19.219 7.252) 20.893 2.045 ( 3.686 16.153 9.494) 19.096 2.652 ( 1.842 -2.239 -7.754) 8.278 2.767 ( 1.837 -11.150 -6.317) 12.946 3.021 ( 4.465 -6.212 0.341) 7.658 3.212 ( 1.034 3.059 -3.835) 5.013 3.370 ( 1.037 -7.631 0.798) 7.742 3.638 ( 0.227 -3.715 14.434) 14.906 3.897 ( -1.079 -1.691 0.580) 2.088 4.479 ( -9.383 -4.220 0.223) 10.291 4.505 ( -3.630 0.487 -1.933) 4.141 4.793 ( -3.660 -0.037 -0.302) 3.673 5.237 ( 8.841 -2.332 -10.423) 13.865 5.535 ( 4.140 -3.636 -8.687) 10.287 5.773 ( -2.571 -9.681 3.797) 10.712 6.215 ( 0.422 7.620 0.391) 7.642 6.312 ( -3.527 2.336 4.596) 6.246 6.473 ( -0.880 -9.304 4.507) 10.375 7.762 ( 1.990 9.159 -7.835) 12.216 8.215 ( -4.428 6.842 5.948) 10.089 8.896 ( 4.220 10.198 -1.530) 11.142 9.253 ( 7.988 8.509 6.463) 13.341 9.826 ( -3.555 -6.964 -7.476) 10.818 10.071 ( -4.415 -7.171 2.089) 8.677 10.524 ( 0.522 -6.869 -3.434) 7.697 10.825 ( -2.406 -7.791 1.129) 8.231 13.803 ( 5.926 0.812 -11.868) 13.290 14.029 ( -7.256 -1.112 0.421) 7.352 14.283 ( -9.509 1.872 7.262) 12.110 14.669 ( 8.619 5.121 22.588) 24.713 15.501 ( -10.294 -5.209 -9.297) 14.817 16.103 ( 9.400 -6.756 -10.542) 15.657 16.619 ( 8.946 -3.403 -7.089) 11.911 16.966 ( -2.857 -4.532 8.288) 9.869 17.536 ( 1.124 3.383 -1.877) 4.029 17.814 ( -3.377 2.575 6.336) 7.628 18.091 ( 4.812 4.879 -1.798) 7.085 18.457 ( -2.587 0.210 1.375) 2.937 18.501 ( -1.611 3.350 1.432) 3.984 18.684 ( 1.628 3.620 4.662) 6.122 18.840 ( -1.728 0.997 -2.992) 3.596 19.120 ( -4.366 -3.530 -4.511) 7.202 ======================= Grid point 59 (48/102) ======================= q-point: (-0.71 -0.09 0.34) 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 3.36e-05 3.36e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.040 ( 2.198 14.855 5.633) 16.039 2.294 ( 2.983 -4.999 2.393) 6.294 2.573 ( 4.972 -3.047 -11.566) 12.953 2.654 ( 1.430 -2.307 -2.082) 3.421 2.991 ( 1.603 -7.745 6.424) 10.189 3.167 ( -4.421 -2.914 -4.628) 7.032 3.310 ( -0.912 1.899 -3.352) 3.959 3.618 ( 2.456 -0.888 12.195) 12.471 3.873 ( 1.375 0.943 2.360) 2.889 4.222 ( -5.857 -1.489 7.116) 9.336 4.520 ( -3.886 5.437 -1.259) 6.800 4.705 ( -5.972 2.117 -3.038) 7.027 5.318 ( 4.807 -8.743 -5.565) 11.425 5.530 ( 2.988 -6.579 0.928) 7.285 5.611 ( 6.798 -1.848 -4.262) 8.234 6.242 ( -1.726 -8.481 9.010) 12.493 6.276 ( -4.687 3.003 1.103) 5.675 6.412 ( 0.072 8.041 0.182) 8.043 7.932 ( -1.252 5.173 -10.329) 11.619 8.259 ( -5.574 7.685 4.302) 10.422 9.117 ( 2.627 1.189 -12.161) 12.498 9.490 ( -0.341 3.595 -1.133) 3.785 9.778 ( 2.768 4.274 11.887) 12.931 9.833 ( 0.938 -8.589 -1.144) 8.716 10.391 ( 0.901 -5.255 -2.282) 5.799 10.623 ( -2.443 -5.810 4.993) 8.041 13.834 ( -6.023 -1.792 -0.556) 6.309 14.025 ( 2.600 5.387 -4.759) 7.644 14.246 ( 0.461 8.013 0.932) 8.080 14.955 ( -0.281 5.321 7.242) 8.991 15.185 ( 0.104 -5.387 3.318) 6.327 16.018 ( -5.046 -7.376 -1.121) 9.007 16.619 ( 6.210 -12.627 -2.010) 14.214 16.957 ( 9.629 -1.657 1.812) 9.937 17.623 ( 0.330 2.566 -2.093) 3.328 17.816 ( -1.491 2.779 6.470) 7.198 18.253 ( 2.623 0.323 -6.263) 6.798 18.415 ( -0.923 1.211 2.328) 2.782 18.545 ( -2.112 4.694 -1.503) 5.362 18.778 ( -0.736 2.651 3.512) 4.461 18.806 ( -4.897 3.436 -5.049) 7.828 18.959 ( -4.511 -1.393 -1.136) 4.856 ======================= Grid point 60 (49/102) ======================= q-point: (-0.71 -0.09 0.46) 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 3.36e-05 3.36e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.161 ( 5.033 -4.865 -10.240) 12.404 2.414 ( 8.681 4.630 -1.636) 9.974 2.536 ( -8.600 -1.094 2.447) 9.008 2.605 ( -10.639 -6.059 3.595) 12.760 2.837 ( 8.261 0.439 5.865) 10.141 3.106 ( 7.352 -6.027 -1.203) 9.583 3.299 ( -5.659 0.692 -2.820) 6.361 3.649 ( 0.953 0.123 8.266) 8.322 3.976 ( 0.554 -0.223 1.677) 1.780 4.211 ( 2.912 8.370 6.065) 10.739 4.575 ( -4.079 6.960 -0.444) 8.079 4.643 ( -4.178 2.898 -3.496) 6.171 5.162 ( 2.706 -6.351 0.881) 6.960 5.520 ( 5.353 -11.779 -11.701) 17.445 5.716 ( 7.309 -0.252 4.092) 8.381 6.162 ( 1.256 2.107 8.717) 9.055 6.258 ( -2.633 3.114 0.324) 4.091 6.502 ( -1.153 1.773 0.754) 2.245 7.895 ( -7.241 0.428 -8.126) 10.892 8.341 ( -4.068 8.935 -0.721) 9.844 8.992 ( -5.820 -5.737 -5.571) 9.891 9.451 ( -6.183 -5.570 8.808) 12.117 9.751 ( 4.201 1.926 -5.548) 7.221 10.033 ( 9.320 2.487 -3.672) 10.322 10.390 ( 1.623 -1.117 2.941) 3.540 10.554 ( 4.970 0.523 6.107) 7.891 13.699 ( -3.079 -1.362 -4.221) 5.399 14.095 ( -3.472 5.788 11.669) 13.480 14.620 ( 5.336 7.740 -11.788) 15.078 14.742 ( -4.616 -0.017 -12.422) 13.252 15.422 ( 9.460 1.099 15.537) 18.223 15.640 ( -10.775 -5.453 12.852) 17.635 16.501 ( 9.526 -13.465 -6.848) 17.860 17.132 ( 8.060 -1.607 -0.140) 8.220 17.625 ( -2.356 -0.172 -1.851) 3.001 17.871 ( -0.611 3.726 5.478) 6.653 18.177 ( -3.090 -3.994 -2.382) 5.583 18.485 ( 1.762 1.565 0.572) 2.425 18.573 ( -3.405 1.401 -3.513) 5.089 18.695 ( -5.381 1.976 -4.795) 7.473 18.826 ( -2.749 2.563 4.226) 5.656 18.965 ( 0.667 5.343 -1.885) 5.705 ======================= Grid point 61 (50/102) ======================= q-point: ( 0.29 -0.09 -0.41) 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 3.36e-05 3.36e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.047 ( -14.655 -8.326 3.329) 17.181 2.106 ( -18.289 -4.731 5.465) 19.665 2.480 ( 10.180 3.295 -9.155) 14.082 2.706 ( 6.262 1.468 0.506) 6.452 2.985 ( -5.296 -2.679 4.095) 7.211 3.187 ( 6.805 2.817 -2.329) 7.724 3.215 ( 10.032 -2.218 1.257) 10.351 3.679 ( 2.647 -0.474 7.382) 7.857 3.924 ( -1.845 -0.014 3.657) 4.096 4.523 ( -2.389 5.782 -3.875) 7.359 4.579 ( 3.737 5.811 -1.828) 7.147 4.726 ( 2.853 3.735 1.565) 4.954 5.253 ( 7.291 2.147 -5.109) 9.158 5.318 ( 1.075 -8.771 -7.635) 11.678 5.853 ( 5.194 -0.745 1.402) 5.431 6.214 ( -1.097 1.065 -0.201) 1.542 6.337 ( -0.197 3.825 3.719) 5.338 6.502 ( 4.348 -1.594 3.839) 6.016 7.711 ( -9.233 -0.287 -5.466) 10.734 8.358 ( -5.770 0.811 -0.674) 5.865 8.754 ( -10.900 0.460 5.967) 12.435 9.167 ( -7.012 -5.734 7.104) 11.511 9.889 ( 6.900 0.517 -10.587) 12.648 10.292 ( 8.565 -2.137 -5.139) 10.214 10.385 ( 2.308 3.444 2.570) 4.878 10.789 ( 9.018 3.792 2.294) 10.049 13.667 ( 1.222 0.448 -7.674) 7.784 14.165 ( -1.159 4.997 13.408) 14.356 14.430 ( -5.449 -3.861 -7.447) 10.003 14.882 ( -1.905 -10.835 7.758) 13.461 15.400 ( 1.410 13.257 -4.338) 14.020 15.774 ( 7.608 3.085 5.965) 10.148 16.480 ( 9.000 -6.410 -9.083) 14.303 17.184 ( 2.139 -3.911 0.829) 4.534 17.544 ( -3.243 -1.300 -1.788) 3.925 17.905 ( -3.205 3.086 4.406) 6.261 18.014 ( -3.595 -4.519 0.644) 5.810 18.505 ( -3.113 0.862 0.541) 3.275 18.520 ( -0.318 0.787 1.249) 1.510 18.629 ( -4.357 -0.031 2.569) 5.058 18.835 ( -0.824 1.691 -0.529) 1.954 19.127 ( 3.610 4.457 -5.076) 7.659 ======================= Grid point 65 (51/102) ======================= q-point: (-0.10 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-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| 0.450 ( 0.000 0.000 -22.336) 22.336 0.450 ( 0.000 0.000 -22.336) 22.336 0.985 ( 0.000 0.000 -48.785) 48.785 3.111 ( -0.000 -0.000 2.441) 2.441 3.522 ( -0.000 -0.000 7.745) 7.745 3.522 ( -0.000 -0.000 7.745) 7.745 3.729 ( 0.000 0.000 -0.849) 0.849 4.027 ( -0.000 -0.000 0.743) 0.743 4.235 ( -0.000 -0.000 8.443) 8.443 4.786 ( -0.000 -0.000 3.475) 3.475 4.786 ( -0.000 -0.000 3.475) 3.475 5.054 ( -0.000 -0.000 3.308) 3.308 5.440 ( -0.000 -0.000 3.834) 3.834 5.736 ( -0.000 -0.000 15.434) 15.434 5.736 ( -0.000 -0.000 15.434) 15.434 6.307 ( 0.000 0.000 -9.614) 9.614 6.307 ( 0.000 0.000 -9.614) 9.614 6.880 ( 0.000 0.000 -18.957) 18.957 6.909 ( -0.000 -0.000 8.712) 8.712 8.013 ( 0.000 0.000 -8.829) 8.829 8.013 ( 0.000 0.000 -8.829) 8.829 8.679 ( 0.000 0.000 -4.934) 4.934 10.314 ( -0.000 -0.000 2.701) 2.701 10.314 ( -0.000 -0.000 2.701) 2.701 10.649 ( -0.000 -0.000 8.177) 8.177 11.320 ( -0.000 -0.000 10.453) 10.453 14.140 ( 0.000 0.000 -1.299) 1.299 14.140 ( 0.000 0.000 -1.299) 1.299 14.192 ( 0.000 0.000 -7.769) 7.769 14.825 ( 0.000 0.000 -0.930) 0.930 15.787 ( -0.000 -0.000 3.485) 3.485 16.198 ( -0.000 -0.000 6.671) 6.671 16.198 ( -0.000 -0.000 6.671) 6.671 16.970 ( -0.000 -0.000 6.739) 6.739 17.393 ( 0.000 0.000 -7.069) 7.069 17.696 ( 0.000 0.000 -3.212) 3.212 17.696 ( 0.000 0.000 -3.212) 3.212 18.433 ( 0.000 0.000 -3.008) 3.008 18.516 ( 0.000 0.000 -2.978) 2.978 18.516 ( 0.000 0.000 -2.978) 2.978 18.843 ( -0.000 -0.000 1.533) 1.533 19.883 ( -0.000 -0.000 4.122) 4.122 ======================= Grid point 67 (52/102) ======================= q-point: (-0.10 -0.10 0.35) 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 3.36e-05 3.36e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.334 ( 22.049 5.408 -5.966) 23.473 1.551 ( 15.432 13.683 -11.712) 23.718 2.371 ( 14.504 18.163 -11.144) 25.777 2.852 ( -7.234 -2.446 2.279) 7.969 3.257 ( -9.470 -1.774 7.133) 11.987 3.420 ( -1.034 -4.942 5.001) 7.107 3.567 ( -2.544 -4.004 0.349) 4.756 3.739 ( -1.227 -4.200 -4.166) 6.041 3.968 ( -5.467 0.355 4.928) 7.369 4.377 ( -2.173 -2.802 2.676) 4.442 4.651 ( -5.412 -2.941 -0.053) 6.159 4.851 ( -9.170 -12.223 3.647) 15.709 5.312 ( 7.108 5.601 2.657) 9.432 5.558 ( -8.760 -2.824 8.177) 12.312 5.960 ( 0.575 2.620 5.291) 5.932 6.141 ( 0.642 -5.329 -5.370) 7.592 6.334 ( -1.780 -1.926 -3.879) 4.683 6.694 ( -4.015 -3.730 2.552) 6.046 7.439 ( 6.909 7.919 -2.371) 10.773 8.084 ( 3.219 -1.864 -5.841) 6.925 8.519 ( 7.287 12.232 -5.951) 15.432 9.064 ( 5.904 8.732 -4.835) 11.597 10.022 ( -4.010 -7.339 10.724) 13.599 10.314 ( -0.543 -5.570 -0.257) 5.602 10.626 ( -5.319 -0.091 3.241) 6.229 11.025 ( -6.584 -6.235 6.188) 10.978 13.870 ( -5.550 0.260 1.707) 5.812 14.052 ( 1.386 -3.317 0.178) 3.600 14.222 ( -0.713 -5.381 1.675) 5.680 14.809 ( 9.397 2.314 -19.426) 21.703 15.453 ( -11.037 -5.858 15.104) 19.602 16.154 ( -8.227 2.947 -2.517) 9.094 16.763 ( 3.786 3.859 13.313) 14.369 17.067 ( 5.856 0.194 0.436) 5.876 17.473 ( 2.611 2.324 -2.464) 4.276 17.710 ( 0.574 -0.974 -7.323) 7.410 17.976 ( 5.096 5.767 0.369) 7.705 18.398 ( 0.658 -0.324 -1.428) 1.606 18.431 ( -1.291 -1.412 -5.265) 5.602 18.667 ( 0.603 2.334 -3.642) 4.367 18.806 ( -0.921 -1.263 2.327) 2.803 19.199 ( -5.823 -6.511 2.870) 9.194 ======================= Grid point 68 (53/102) ======================= q-point: (-0.10 -0.10 0.47) 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 3.36e-05 3.36e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.879 ( 19.895 4.435 -4.506) 20.875 2.147 ( 14.688 12.533 -7.715) 20.792 2.566 ( -7.062 0.166 4.923) 8.610 2.861 ( -0.142 2.417 -4.296) 4.931 3.011 ( -7.312 -3.352 6.467) 10.321 3.192 ( -10.127 -4.270 0.930) 11.030 3.508 ( 5.967 -4.749 3.814) 8.526 3.700 ( -5.033 3.106 -2.611) 6.465 3.924 ( 2.505 0.492 -3.196) 4.090 4.304 ( -2.942 -1.242 2.691) 4.176 4.350 ( -4.860 -9.551 0.157) 10.718 4.538 ( -5.460 -3.082 -2.213) 6.648 5.420 ( -4.482 4.430 1.692) 6.525 5.627 ( 9.219 6.898 4.328) 12.300 5.851 ( -3.625 -8.517 -3.530) 9.906 6.140 ( 1.468 0.797 -4.323) 4.634 6.217 ( -3.987 -1.416 5.343) 6.815 6.523 ( -3.584 -5.462 0.130) 6.535 7.733 ( 5.051 7.537 1.887) 9.267 8.067 ( 0.498 -3.797 -2.124) 4.379 8.917 ( 6.602 11.560 0.365) 13.318 9.359 ( 3.827 6.382 -5.419) 9.206 9.803 ( -1.351 -5.375 7.664) 9.458 10.145 ( -2.171 -7.450 -4.262) 8.853 10.527 ( -3.218 0.051 2.024) 3.802 10.737 ( -7.368 -6.100 2.674) 9.932 13.800 ( -3.792 2.821 -1.192) 4.875 13.952 ( -1.975 -4.779 -7.712) 9.285 14.252 ( 10.173 -1.017 15.148) 18.275 14.954 ( -6.369 -8.642 7.016) 12.824 15.231 ( 6.339 6.604 -11.554) 14.740 15.970 ( -12.562 -0.164 -10.660) 16.476 16.923 ( 1.471 6.775 8.287) 10.804 17.151 ( 4.648 -3.956 3.295) 6.937 17.583 ( 2.324 2.794 -3.315) 4.919 17.704 ( 1.039 -1.496 -6.987) 7.221 18.213 ( 3.769 6.913 3.895) 8.785 18.389 ( 0.412 -1.843 -0.574) 1.974 18.399 ( 1.370 -0.542 -0.780) 1.667 18.702 ( -2.282 0.988 1.270) 2.792 18.749 ( 0.085 -1.868 0.430) 1.918 18.950 ( -5.693 -5.190 1.557) 7.860 ======================= Grid point 69 (54/102) ======================= q-point: (-0.10 -0.10 -0.40) 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 3.36e-05 3.36e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.323 ( -13.644 -3.028 -2.900) 14.274 2.323 ( 13.644 3.028 -2.900) 14.274 2.660 ( -13.467 -5.342 -5.534) 15.509 2.660 ( 13.467 5.342 -5.534) 15.509 2.944 ( -3.976 0.783 9.306) 10.150 2.944 ( 3.976 -0.783 9.306) 10.150 3.594 ( -6.398 0.879 3.194) 7.205 3.594 ( 6.398 -0.879 3.194) 7.205 4.059 ( -6.541 -2.111 -7.730) 10.343 4.059 ( 6.541 2.111 -7.730) 10.343 4.384 ( -2.246 -3.542 0.971) 4.305 4.384 ( 2.246 3.542 0.971) 4.305 5.560 ( -1.501 -10.547 -3.239) 11.135 5.560 ( 1.501 10.547 -3.239) 11.135 5.963 ( -7.288 -6.040 4.253) 10.377 5.963 ( 7.288 6.040 4.253) 10.377 6.321 ( -2.522 -6.784 -0.809) 7.283 6.321 ( 2.522 6.784 -0.809) 7.283 7.947 ( -1.806 -5.975 1.305) 6.377 7.947 ( 1.806 5.975 1.305) 6.377 9.272 ( -4.979 -9.623 4.493) 11.730 9.272 ( 4.979 9.623 4.493) 11.730 9.912 ( -4.512 -7.822 -5.609) 10.630 9.912 ( 4.512 7.822 -5.609) 10.630 10.533 ( -2.042 -2.530 1.638) 3.640 10.533 ( 2.042 2.530 1.638) 3.640 13.834 ( 0.709 -4.607 -4.663) 6.593 13.834 ( -0.709 4.607 -4.663) 6.593 14.549 ( -13.415 -4.935 15.473) 21.065 14.549 ( 13.415 4.935 15.473) 21.065 15.627 ( -14.808 -4.577 -16.537) 22.665 15.627 ( 14.808 4.577 -16.537) 22.665 17.086 ( 1.064 -7.377 5.631) 9.342 17.086 ( -1.064 7.377 5.631) 9.342 17.671 ( 0.229 -3.015 -5.291) 6.094 17.671 ( -0.229 3.015 -5.291) 6.094 18.342 ( 1.304 -4.163 0.522) 4.393 18.342 ( -1.304 4.163 0.522) 4.393 18.543 ( -7.272 -3.518 7.147) 10.786 18.543 ( 7.272 3.518 7.147) 10.786 18.791 ( -2.289 -1.895 -2.811) 4.091 18.791 ( 2.289 1.895 -2.811) 4.091 ======================= Grid point 74 (55/102) ======================= q-point: (-0.49 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.918 ( 7.980 -13.949 -13.601) 21.053 2.165 ( -2.346 -11.773 -13.621) 18.156 2.486 ( -1.536 12.425 4.808) 13.411 2.670 ( -7.484 4.287 14.520) 16.889 2.927 ( 3.744 4.140 1.861) 5.884 3.172 ( 1.140 1.414 -8.382) 8.577 3.312 ( 0.189 -4.961 10.528) 11.640 3.800 ( 0.127 0.416 5.751) 5.767 3.996 ( -1.548 -1.815 2.463) 3.429 4.475 ( -0.521 1.142 -7.287) 7.394 4.734 ( -3.970 3.601 7.036) 8.845 4.782 ( 6.168 -1.160 3.131) 7.013 4.896 ( -2.968 -0.020 -3.134) 4.316 5.206 ( 5.121 -1.780 -0.054) 5.422 5.751 ( -3.317 -7.619 5.175) 9.789 6.345 ( 2.301 7.452 -2.099) 8.077 6.432 ( -0.589 -0.354 1.605) 1.746 6.503 ( -1.167 -3.031 7.432) 8.111 7.698 ( 0.516 4.879 -10.832) 11.891 8.394 ( 0.496 2.938 -4.988) 5.810 8.960 ( -1.534 -2.823 -7.373) 8.043 9.275 ( 2.073 -3.033 -5.183) 6.352 9.649 ( -2.163 3.411 3.938) 5.641 10.126 ( 3.434 -0.055 4.023) 5.289 10.399 ( -3.183 -2.396 5.073) 6.451 10.797 ( 0.883 -3.978 6.869) 7.987 13.623 ( 2.187 5.990 -3.233) 7.149 14.174 ( -6.983 1.409 -2.374) 7.509 14.606 ( 2.270 3.225 4.698) 6.134 15.189 ( 4.952 3.757 20.940) 21.843 15.347 ( 0.926 -7.405 -18.872) 20.294 15.540 ( -7.351 1.116 1.134) 7.522 16.297 ( 6.497 -4.983 2.864) 8.675 17.060 ( -2.700 -7.596 4.875) 9.421 17.529 ( 0.008 2.900 -3.978) 4.923 17.940 ( -0.787 -1.392 0.453) 1.662 18.059 ( 0.180 0.789 -3.857) 3.941 18.512 ( -0.356 -0.629 0.118) 0.732 18.580 ( 0.203 1.642 0.200) 1.666 18.784 ( 2.495 0.079 -0.782) 2.616 18.944 ( -1.156 1.814 -9.024) 9.277 19.000 ( -0.784 5.762 6.497) 8.719 ======================= Grid point 75 (56/102) ======================= q-point: (-0.49 -0.11 0.24) 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 3.36e-05 3.36e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.767 ( -0.446 -18.708 -15.708) 24.432 1.859 ( 12.859 -12.386 -15.819) 23.854 2.639 ( -7.699 10.368 4.965) 13.835 2.762 ( 4.297 5.997 4.570) 8.678 3.054 ( -0.529 -1.178 0.917) 1.584 3.188 ( 3.839 -4.399 1.377) 5.998 3.239 ( -1.808 3.574 9.950) 10.726 3.840 ( -0.992 3.703 4.787) 6.133 3.933 ( -2.479 0.751 -0.920) 2.748 4.502 ( -0.568 2.340 0.881) 2.564 4.584 ( -6.033 0.961 -0.389) 6.121 4.828 ( -6.406 3.651 2.393) 7.752 4.989 ( 7.074 -1.961 5.560) 9.209 5.340 ( 6.273 -1.384 1.331) 6.560 5.507 ( 0.342 -7.652 9.938) 12.547 6.363 ( -0.198 -3.387 12.897) 13.336 6.426 ( -3.558 2.875 -2.309) 5.124 6.544 ( 0.635 3.997 -0.079) 4.047 7.798 ( -1.323 4.484 -17.317) 17.937 8.462 ( -1.984 2.781 -7.393) 8.144 8.784 ( 0.236 -5.875 -14.354) 15.512 9.280 ( 7.623 -7.818 -12.523) 16.615 9.720 ( -2.700 7.339 8.084) 11.248 10.210 ( -6.952 -1.857 12.505) 14.427 10.295 ( 6.689 1.781 5.636) 8.926 10.709 ( -0.861 -3.801 11.725) 12.356 13.902 ( 5.440 11.401 -6.189) 14.067 13.990 ( -10.324 0.307 0.189) 10.331 14.733 ( -3.338 8.476 6.175) 11.006 14.983 ( -6.414 -8.816 -7.827) 13.421 15.356 ( -3.786 1.926 6.063) 7.403 15.654 ( 14.306 0.736 6.426) 15.701 16.317 ( 4.328 -9.916 2.761) 11.166 16.846 ( 2.877 -7.964 9.106) 12.435 17.609 ( 0.019 3.207 -5.282) 6.179 17.894 ( 0.094 -1.510 -0.905) 1.763 18.064 ( 1.670 -1.933 -6.824) 7.286 18.504 ( -1.236 1.407 -1.260) 2.257 18.625 ( -0.291 2.497 0.375) 2.541 18.767 ( -2.435 -1.203 -4.017) 4.849 18.885 ( 0.403 -2.208 -5.696) 6.122 19.169 ( -5.824 11.875 5.791) 14.438 ======================= Grid point 76 (57/102) ======================= q-point: (-0.49 -0.11 0.36) 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 3.36e-05 3.36e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.572 ( 9.291 -4.618 -17.218) 20.103 1.952 ( 15.794 -7.576 -17.062) 24.453 2.659 ( -5.197 2.965 -2.845) 6.625 2.881 ( -2.995 -0.853 7.800) 8.399 2.968 ( -3.216 2.449 13.995) 14.567 3.182 ( 2.581 -3.962 -9.938) 11.006 3.252 ( -1.322 0.908 15.853) 15.934 3.835 ( -3.540 1.093 3.868) 5.356 3.964 ( 0.773 2.163 -2.495) 3.392 4.493 ( -1.949 1.319 2.286) 3.281 4.606 ( -1.623 6.287 -2.368) 6.911 4.845 ( -2.678 7.318 2.529) 8.193 4.947 ( 1.056 -7.928 6.385) 10.234 5.226 ( -1.810 -5.828 4.850) 7.795 5.620 ( 10.359 -1.772 8.081) 13.258 6.362 ( 3.251 0.209 13.311) 13.703 6.414 ( -5.785 4.569 -2.765) 7.874 6.545 ( -1.581 -1.637 -0.347) 2.302 7.795 ( -5.047 1.447 -17.718) 18.479 8.427 ( -2.833 1.305 -9.123) 9.642 8.826 ( 6.218 1.023 -12.924) 14.379 9.258 ( 6.519 -8.028 -10.191) 14.519 9.792 ( -4.932 2.860 6.449) 8.608 10.035 ( -2.984 1.417 9.071) 9.653 10.442 ( 2.749 -1.948 7.397) 8.128 10.675 ( 2.707 1.283 13.218) 13.553 13.766 ( -9.776 0.409 -1.161) 9.853 14.254 ( 2.868 6.702 -5.815) 9.325 14.606 ( -5.964 -2.074 -8.079) 10.253 14.977 ( -3.170 13.658 18.084) 22.883 15.298 ( 4.803 -7.373 -11.145) 14.200 15.917 ( -3.663 -4.604 9.681) 11.329 16.049 ( 8.206 -6.843 10.096) 14.701 16.916 ( 10.754 -2.975 4.946) 12.205 17.605 ( -3.197 -0.052 -5.536) 6.393 17.911 ( 2.214 -0.069 -1.083) 2.465 18.061 ( 1.876 -1.742 -6.499) 6.985 18.509 ( -1.196 1.276 -1.764) 2.484 18.623 ( -2.837 0.133 -1.350) 3.145 18.729 ( -0.555 2.349 -1.707) 2.957 18.898 ( 2.500 -0.000 -5.967) 6.470 19.182 ( -10.775 5.673 5.692) 13.442 ======================= Grid point 79 (58/102) ======================= q-point: ( 0.51 -0.11 -0.26) 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 3.36e-05 3.36e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.674 ( -9.403 13.421 11.913) 20.259 2.101 ( -13.348 9.455 12.671) 20.692 2.551 ( -0.223 -3.207 -4.304) 5.372 2.920 ( 6.854 -3.362 -0.556) 7.654 3.094 ( 5.730 0.756 -7.921) 9.806 3.120 ( -1.340 0.948 -3.030) 3.446 3.429 ( 2.591 -3.067 -4.198) 5.808 3.802 ( 1.147 -3.738 -2.195) 4.485 3.959 ( -4.253 3.364 7.241) 9.047 4.325 ( 1.257 -4.334 1.799) 4.858 4.463 ( 6.406 -5.885 -3.630) 9.426 4.676 ( 2.602 -7.036 -1.798) 7.714 5.293 ( -1.646 9.556 -6.597) 11.728 5.405 ( -1.602 2.541 -4.860) 5.714 5.918 ( -0.599 0.476 -2.797) 2.900 6.137 ( 2.012 -2.526 2.397) 4.021 6.348 ( 2.948 -4.646 2.737) 6.145 6.563 ( 3.011 -2.595 -2.153) 4.521 7.622 ( -4.154 4.070 2.259) 6.239 8.188 ( 0.657 -3.300 6.147) 7.008 8.825 ( -6.590 4.154 2.962) 8.335 9.388 ( -6.298 5.996 7.508) 11.488 9.735 ( 1.709 -3.148 -3.898) 5.294 10.128 ( 5.903 1.456 -5.815) 8.413 10.544 ( 1.920 -2.487 -3.205) 4.489 10.786 ( 2.917 -5.224 -5.484) 8.116 13.766 ( 2.708 6.476 -7.147) 10.017 14.037 ( -2.834 -6.797 5.808) 9.379 14.232 ( 5.126 -4.674 10.295) 12.415 14.928 ( 6.856 -11.849 -14.856) 20.202 15.351 ( -6.576 9.417 15.773) 19.512 16.142 ( 1.715 1.378 -6.801) 7.148 16.591 ( -3.933 9.086 -12.262) 15.760 17.075 ( -1.120 -0.357 1.942) 2.270 17.566 ( -1.180 4.200 2.094) 4.839 17.887 ( -1.418 -1.658 7.937) 8.231 18.055 ( -3.087 3.828 -0.524) 4.945 18.430 ( -0.331 -1.411 1.933) 2.416 18.483 ( 2.155 -2.924 3.504) 5.047 18.680 ( 1.993 -3.826 -6.116) 7.484 18.798 ( -0.422 0.434 5.539) 5.572 19.007 ( 4.137 -5.230 -4.138) 7.848 ======================= Grid point 80 (59/102) ======================= q-point: ( 0.51 -0.11 -0.14) 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 3.36e-05 3.36e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.942 ( -3.347 19.163 10.052) 21.897 2.084 ( -10.035 11.672 9.674) 18.180 2.453 ( 2.572 -7.049 -7.281) 10.456 2.887 ( -0.908 -5.995 -7.702) 9.802 2.949 ( -4.544 -0.219 9.606) 10.629 3.239 ( 3.978 -7.521 -6.425) 10.662 3.396 ( -0.760 0.110 -6.768) 6.811 3.750 ( 2.790 -2.865 3.243) 5.148 3.980 ( -2.393 4.917 2.611) 6.060 4.330 ( 4.100 -0.763 2.401) 4.812 4.496 ( 5.804 -4.372 -3.979) 8.284 4.642 ( 7.369 -4.634 -2.337) 9.013 5.310 ( -5.362 -1.014 -4.243) 6.913 5.404 ( -5.654 2.468 0.097) 6.170 5.844 ( -3.243 0.908 -7.425) 8.153 6.233 ( 6.971 -0.129 2.103) 7.282 6.303 ( 2.148 -4.621 3.723) 6.311 6.568 ( 2.447 -2.357 -3.445) 4.838 7.619 ( -3.808 3.472 3.525) 6.244 8.238 ( 5.736 0.330 3.808) 6.893 8.771 ( -6.408 5.236 5.468) 9.918 9.375 ( -7.592 6.909 10.513) 14.694 9.714 ( 2.941 -3.362 -8.874) 9.935 10.274 ( 5.439 -2.727 -5.909) 8.481 10.429 ( -3.070 -2.917 -3.256) 5.341 10.798 ( 5.506 -3.342 -3.874) 7.516 13.744 ( -5.152 -6.176 2.303) 8.366 14.013 ( 3.477 6.746 -9.253) 11.967 14.363 ( 9.004 -1.069 12.792) 15.679 14.866 ( 10.503 -10.662 -15.238) 21.359 15.406 ( -7.808 9.865 15.523) 19.981 16.029 ( -6.116 -4.835 -3.992) 8.759 16.583 ( -7.580 0.249 -4.801) 8.976 17.118 ( 0.905 4.050 -4.761) 6.316 17.572 ( -3.807 1.168 2.109) 4.507 17.888 ( 1.229 2.485 5.257) 5.943 18.053 ( -3.630 2.453 0.686) 4.434 18.451 ( 2.044 1.235 0.882) 2.545 18.510 ( 4.330 -1.050 5.726) 7.255 18.630 ( 1.656 -4.138 -4.390) 6.255 18.824 ( 0.378 1.263 4.131) 4.336 18.990 ( 4.930 -4.817 -5.230) 8.652 ======================= Grid point 82 (60/102) ======================= 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 3.36e-05 3.36e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.905 ( -15.024 21.550 -0.000) 26.270 1.001 ( -0.426 23.589 -0.000) 23.593 1.700 ( 6.170 35.869 -0.000) 36.396 3.014 ( 0.748 -5.831 0.000) 5.878 3.396 ( 1.951 -9.582 0.000) 9.779 3.580 ( 1.366 -5.175 0.000) 5.353 3.601 ( -2.007 -0.805 -0.000) 2.162 3.827 ( -3.417 -10.280 0.000) 10.833 4.066 ( 4.379 -7.571 0.000) 8.746 4.492 ( -0.307 -0.016 -0.000) 0.307 4.778 ( 2.645 -1.453 0.000) 3.018 5.143 ( -1.484 1.503 -0.000) 2.112 5.218 ( -2.049 -10.029 0.000) 10.236 5.906 ( 9.054 -8.953 0.000) 12.733 5.994 ( 0.142 -0.608 0.000) 0.624 6.117 ( -2.007 5.235 -0.000) 5.607 6.202 ( -6.920 -5.729 -0.000) 8.984 6.821 ( 0.376 -7.657 0.000) 7.666 7.258 ( 0.478 14.314 -0.000) 14.322 8.002 ( -4.080 3.900 -0.000) 5.644 8.194 ( 3.901 11.860 -0.000) 12.485 8.780 ( 2.159 6.187 -0.000) 6.553 10.291 ( -4.241 -2.426 -0.000) 4.885 10.393 ( 0.033 -6.911 0.000) 6.911 10.757 ( 2.686 -3.816 0.000) 4.667 11.253 ( 0.253 -7.978 0.000) 7.982 14.029 ( 3.845 -3.332 0.000) 5.087 14.084 ( 0.073 -1.923 0.000) 1.924 14.209 ( -5.328 3.780 -0.000) 6.533 14.555 ( -3.180 -8.393 0.000) 8.975 15.788 ( 0.816 -1.757 0.000) 1.937 16.200 ( 9.824 -3.793 0.000) 10.531 16.911 ( 0.532 -5.919 0.000) 5.943 16.919 ( -6.382 6.103 -0.000) 8.830 17.394 ( -0.162 3.319 -0.000) 3.323 17.719 ( -4.641 2.679 -0.000) 5.359 17.744 ( 4.288 3.957 0.000) 5.835 18.382 ( 0.101 1.256 -0.000) 1.260 18.443 ( -1.641 1.901 -0.000) 2.511 18.497 ( 2.096 0.586 0.000) 2.176 18.855 ( 0.088 0.032 0.000) 0.093 19.383 ( -1.116 -3.211 0.000) 3.400 ======================= Grid point 83 (61/102) ======================= 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 3.36e-05 3.36e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.205 ( 1.768 18.456 -0.000) 18.541 1.545 ( 6.707 20.299 -0.000) 21.378 2.486 ( 7.682 21.949 -0.000) 23.255 2.885 ( -1.647 -4.908 0.000) 5.177 3.255 ( 5.330 -11.017 0.000) 12.238 3.475 ( -5.201 -3.388 -0.000) 6.207 3.484 ( 1.981 -7.676 0.000) 7.928 3.517 ( -3.612 -8.215 0.000) 8.974 4.004 ( 2.221 -6.020 0.000) 6.417 4.471 ( -3.307 1.747 -0.000) 3.740 4.687 ( -7.022 -8.406 0.000) 10.953 4.842 ( -6.898 -6.357 -0.000) 9.381 5.295 ( 6.933 4.535 0.000) 8.285 5.788 ( -4.078 -6.570 0.000) 7.732 5.915 ( -1.354 -7.376 0.000) 7.499 6.127 ( 4.907 0.522 0.000) 4.935 6.149 ( -4.080 4.563 -0.000) 6.121 6.640 ( -0.613 -8.969 0.000) 8.990 7.597 ( 2.816 14.070 -0.000) 14.349 8.017 ( -2.332 3.801 -0.000) 4.460 8.607 ( 6.973 15.297 -0.000) 16.812 9.029 ( 7.406 6.412 0.000) 9.796 10.083 ( -6.532 -6.275 -0.000) 9.057 10.202 ( -2.091 -8.533 0.000) 8.785 10.683 ( -1.238 -4.471 0.000) 4.639 11.030 ( -3.165 -9.876 0.000) 10.370 13.995 ( -4.571 -1.186 -0.000) 4.722 14.040 ( -1.677 -0.136 -0.000) 1.683 14.258 ( 6.350 3.228 0.000) 7.123 14.301 ( -2.123 -7.412 0.000) 7.710 15.692 ( -6.062 -3.733 -0.000) 7.120 16.309 ( 2.535 -2.404 0.000) 3.494 16.846 ( 5.557 -4.434 0.000) 7.109 16.887 ( -0.686 -0.457 -0.000) 0.824 17.477 ( 0.833 3.780 -0.000) 3.871 17.676 ( -3.971 2.485 -0.000) 4.685 17.976 ( 6.908 6.211 0.000) 9.290 18.412 ( -1.021 2.438 -0.000) 2.644 18.424 ( -2.275 1.556 -0.000) 2.756 18.596 ( 3.248 0.914 0.000) 3.374 18.853 ( -0.949 0.492 -0.000) 1.069 19.241 ( -5.043 -3.672 -0.000) 6.238 ======================= Grid point 84 (62/102) ======================= 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 3.36e-05 3.36e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.670 ( 9.212 13.783 -0.000) 16.578 2.065 ( 8.676 12.637 -0.000) 15.329 2.750 ( -5.059 -1.855 -0.000) 5.388 2.837 ( 3.129 -0.017 0.000) 3.129 3.117 ( -2.433 -7.448 0.000) 7.835 3.318 ( 1.605 -5.217 0.000) 5.458 3.326 ( -2.177 -2.345 0.000) 3.200 3.462 ( 5.081 -1.641 0.000) 5.340 3.910 ( 1.782 -6.087 0.000) 6.343 4.273 ( -8.672 -9.050 0.000) 12.534 4.440 ( -4.841 3.860 -0.000) 6.192 4.676 ( -7.457 1.968 -0.000) 7.712 5.551 ( 6.726 0.601 0.000) 6.753 5.634 ( -3.774 -12.531 0.000) 13.087 5.671 ( 1.685 2.952 -0.000) 3.399 6.163 ( -3.443 4.391 -0.000) 5.580 6.267 ( 2.997 4.319 -0.000) 5.257 6.401 ( -2.012 -11.982 0.000) 12.149 7.915 ( 1.523 11.132 -0.000) 11.236 8.038 ( -3.059 2.672 -0.000) 4.062 9.070 ( 6.527 14.066 -0.000) 15.506 9.343 ( 8.025 7.904 0.000) 11.264 9.765 ( -6.790 -10.234 0.000) 12.282 9.989 ( -1.501 -7.093 0.000) 7.250 10.549 ( -1.483 -4.626 0.000) 4.858 10.740 ( -4.544 -9.139 0.000) 10.206 13.859 ( -5.266 -0.509 -0.000) 5.290 13.961 ( -6.409 0.803 -0.000) 6.459 14.299 ( 9.170 0.950 0.000) 9.219 14.565 ( 13.080 4.819 0.000) 13.940 15.394 ( -10.463 -6.185 -0.000) 12.155 16.130 ( -13.358 -3.409 -0.000) 13.786 16.882 ( 8.584 -8.927 0.000) 12.385 16.965 ( 9.182 -0.279 0.000) 9.186 17.583 ( 1.112 4.189 -0.000) 4.334 17.660 ( -2.561 2.258 -0.000) 3.415 18.265 ( 8.126 5.438 0.000) 9.778 18.387 ( -2.660 -0.696 -0.000) 2.750 18.446 ( -2.488 4.788 -0.000) 5.396 18.666 ( 1.450 1.496 -0.000) 2.084 18.835 ( -2.217 1.146 -0.000) 2.495 19.030 ( -7.843 -3.536 -0.000) 8.603 ======================= Grid point 85 (63/102) ======================= 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 3.36e-05 3.36e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.128 ( 10.655 9.238 0.000) 14.102 2.391 ( 6.552 1.160 0.000) 6.654 2.572 ( -7.469 -0.403 -0.000) 7.480 2.731 ( -4.978 -9.534 0.000) 10.756 2.830 ( -3.960 -5.904 0.000) 7.109 3.292 ( -5.430 4.837 -0.000) 7.272 3.332 ( 9.361 -5.439 0.000) 10.826 3.582 ( 6.778 -4.625 0.000) 8.205 3.940 ( 6.979 5.251 0.000) 8.734 3.996 ( -6.355 -2.985 -0.000) 7.021 4.449 ( -3.667 5.945 -0.000) 6.985 4.599 ( -6.523 3.945 -0.000) 7.623 5.322 ( -0.902 -10.346 0.000) 10.385 5.636 ( 4.102 2.334 0.000) 4.720 5.919 ( 9.369 3.537 0.000) 10.014 6.042 ( -6.179 -12.274 0.000) 13.742 6.201 ( -0.031 1.424 -0.000) 1.425 6.411 ( 0.141 5.484 -0.000) 5.486 7.973 ( -6.001 -0.011 -0.000) 6.001 8.127 ( -1.218 9.414 -0.000) 9.492 9.311 ( -10.332 -10.428 0.000) 14.680 9.355 ( 0.727 1.913 -0.000) 2.046 9.739 ( 9.664 5.304 0.000) 11.024 9.925 ( 2.029 3.583 -0.000) 4.117 10.485 ( 3.703 -1.845 0.000) 4.137 10.508 ( -1.541 -6.035 0.000) 6.229 13.782 ( -1.583 0.249 -0.000) 1.603 13.863 ( -4.644 1.295 -0.000) 4.821 14.660 ( 13.433 9.352 0.000) 16.368 14.853 ( -1.883 2.668 -0.000) 3.266 15.170 ( 6.970 -2.593 0.000) 7.436 15.654 ( -19.031 -8.371 -0.000) 20.791 16.844 ( 8.582 -11.768 0.000) 14.564 17.154 ( 7.340 0.572 0.000) 7.362 17.644 ( -2.583 0.908 -0.000) 2.738 17.686 ( -0.426 4.624 -0.000) 4.644 18.285 ( -2.624 -3.378 0.000) 4.277 18.440 ( 0.631 2.135 -0.000) 2.227 18.574 ( 3.330 4.685 -0.000) 5.748 18.718 ( -1.554 1.100 -0.000) 1.904 18.786 ( -7.213 -1.853 -0.000) 7.448 18.839 ( -1.546 5.009 -0.000) 5.242 ======================= Grid point 87 (64/102) ======================= 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 3.36e-05 3.36e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.161 ( -15.866 -4.582 -0.000) 16.514 2.209 ( -18.944 -9.511 -0.000) 21.198 2.489 ( 9.285 5.073 0.000) 10.580 2.683 ( 6.935 0.652 0.000) 6.966 2.922 ( 13.216 0.995 0.000) 13.253 3.137 ( -9.025 -5.718 -0.000) 10.684 3.461 ( 11.706 -3.637 0.000) 12.258 3.576 ( 3.286 -2.706 0.000) 4.257 3.870 ( -3.272 0.499 -0.000) 3.310 4.352 ( 9.540 11.508 -0.000) 14.948 4.546 ( -5.500 3.037 -0.000) 6.283 4.561 ( 1.289 8.651 -0.000) 8.746 5.249 ( 6.218 -1.185 0.000) 6.330 5.650 ( -6.105 -11.589 0.000) 13.099 5.817 ( 6.718 2.443 0.000) 7.149 6.159 ( 3.760 5.643 -0.000) 6.781 6.234 ( 0.940 0.213 0.000) 0.963 6.489 ( 2.547 0.236 0.000) 2.558 7.790 ( -9.137 -2.046 -0.000) 9.364 8.252 ( -5.098 7.925 -0.000) 9.423 8.846 ( -10.845 -11.602 0.000) 15.881 9.216 ( -4.744 -6.900 0.000) 8.374 9.992 ( 7.231 2.503 0.000) 7.652 10.175 ( 2.543 11.105 -0.000) 11.392 10.425 ( 4.057 -4.474 0.000) 6.039 10.674 ( 10.796 4.069 0.000) 11.537 13.811 ( 2.494 1.716 0.000) 3.027 13.830 ( -1.664 2.103 -0.000) 2.682 14.696 ( -7.479 -1.179 -0.000) 7.571 15.008 ( -8.013 -13.011 0.000) 15.281 15.221 ( 3.004 14.304 -0.000) 14.617 15.482 ( 14.844 3.325 0.000) 15.212 16.774 ( 7.340 -9.884 0.000) 12.312 17.249 ( 2.024 -1.666 0.000) 2.622 17.583 ( -3.472 -0.565 -0.000) 3.518 17.741 ( -3.577 4.427 -0.000) 5.692 18.143 ( -1.990 -6.051 0.000) 6.370 18.468 ( -2.207 2.475 -0.000) 3.316 18.526 ( -7.960 -1.038 -0.000) 8.027 18.620 ( 0.287 -2.151 0.000) 2.170 18.801 ( 0.374 2.242 -0.000) 2.273 19.032 ( 3.749 8.654 -0.000) 9.431 ======================= Grid point 88 (65/102) ======================= 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 3.36e-05 3.36e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.583 ( -22.063 -7.989 -0.000) 23.465 1.639 ( -19.364 -10.752 -0.000) 22.149 2.381 ( -25.848 -6.482 -0.000) 26.648 2.796 ( 9.156 4.599 0.000) 10.246 3.129 ( 12.421 0.021 0.000) 12.421 3.298 ( 13.418 5.588 0.000) 14.535 3.599 ( 1.730 -0.735 0.000) 1.880 3.650 ( 12.486 -3.031 0.000) 12.849 3.880 ( 1.127 2.901 -0.000) 3.113 4.506 ( -2.807 1.580 -0.000) 3.221 4.640 ( 2.180 6.634 -0.000) 6.983 4.906 ( 11.537 6.642 0.000) 13.312 5.334 ( -4.988 -6.833 0.000) 8.459 5.509 ( 10.785 7.219 0.000) 12.978 5.956 ( 3.773 -0.095 0.000) 3.774 6.233 ( 1.950 -3.269 0.000) 3.806 6.242 ( -4.461 2.002 -0.000) 4.890 6.614 ( 9.127 0.704 0.000) 9.154 7.531 ( -11.953 -0.932 -0.000) 11.989 8.206 ( -7.367 -0.344 -0.000) 7.375 8.426 ( -11.547 -4.361 -0.000) 12.343 8.962 ( -6.142 -5.534 -0.000) 8.267 10.202 ( 8.332 2.060 0.000) 8.583 10.317 ( 0.503 -0.269 0.000) 0.571 10.556 ( 6.906 4.410 0.000) 8.193 11.005 ( 10.949 3.979 0.000) 11.650 13.889 ( 1.814 3.389 -0.000) 3.844 13.951 ( 5.072 3.389 0.000) 6.100 14.511 ( -9.696 -10.278 0.000) 14.130 14.555 ( -0.860 -3.554 0.000) 3.656 15.626 ( 5.568 8.682 -0.000) 10.314 15.861 ( 10.409 7.367 0.000) 12.752 16.782 ( 7.618 -3.648 0.000) 8.446 17.157 ( -3.953 -4.862 0.000) 6.267 17.487 ( -3.870 -1.022 -0.000) 4.002 17.739 ( -4.649 4.304 -0.000) 6.335 17.932 ( -4.024 -7.408 0.000) 8.430 18.414 ( -3.078 0.661 -0.000) 3.148 18.459 ( -3.125 2.461 -0.000) 3.977 18.558 ( -0.064 -3.686 0.000) 3.687 18.843 ( -0.004 1.270 -0.000) 1.270 19.266 ( 4.214 4.760 -0.000) 6.358 ======================= Grid point 91 (66/102) ======================= q-point: (-0.26 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.000 ( 6.192 -10.311 -19.367) 22.798 1.092 ( -4.354 -16.894 -18.564) 25.475 2.065 ( -0.371 -12.136 -40.039) 41.839 3.002 ( -0.461 4.175 4.271) 5.991 3.271 ( -1.203 3.168 12.693) 13.138 3.311 ( 1.496 -0.917 13.052) 13.169 3.652 ( -0.364 5.441 6.956) 8.838 3.971 ( 0.979 3.792 1.294) 4.124 4.005 ( -0.865 3.468 4.008) 5.370 4.597 ( 0.183 7.098 1.882) 7.346 4.727 ( -0.655 -2.648 4.072) 4.901 4.980 ( 0.674 -0.291 4.907) 4.962 5.199 ( -0.376 8.003 8.437) 11.635 5.421 ( 1.573 1.499 13.790) 13.960 5.578 ( -1.654 -8.632 12.181) 15.021 6.441 ( -1.678 1.722 -5.870) 6.344 6.489 ( 1.720 0.001 -3.189) 3.624 6.655 ( 0.190 -0.204 14.331) 14.334 7.405 ( 0.074 -2.456 -25.109) 25.229 8.245 ( 1.323 -0.205 -12.550) 12.621 8.321 ( -1.278 -7.029 -14.375) 16.052 8.861 ( -0.201 -3.831 -9.004) 9.787 10.145 ( -1.549 6.813 8.371) 10.904 10.252 ( 2.764 -0.749 4.852) 5.634 10.501 ( -1.213 -4.070 10.848) 11.650 11.010 ( 0.084 1.747 16.798) 16.888 14.020 ( 1.842 10.822 -0.700) 11.000 14.175 ( -3.863 0.634 -2.545) 4.670 14.514 ( 3.746 -7.515 -12.047) 14.685 14.821 ( -1.832 2.174 -4.543) 5.359 15.624 ( 1.681 4.344 8.464) 9.661 15.977 ( -4.831 3.291 13.298) 14.526 16.160 ( 3.353 -9.872 11.174) 15.282 16.839 ( -0.113 -4.974 8.814) 10.121 17.538 ( 0.137 2.934 -8.774) 9.252 17.799 ( -1.020 -2.272 -3.872) 4.603 17.830 ( 0.887 -4.052 -5.850) 7.171 18.486 ( -0.127 1.687 -4.400) 4.714 18.595 ( 0.988 0.634 -4.892) 5.031 18.654 ( -0.912 -3.614 -5.820) 6.911 18.800 ( 0.128 0.048 2.125) 2.130 19.618 ( -0.023 12.117 4.502) 12.926 ======================= Grid point 95 (67/102) ======================= q-point: (-0.26 -0.14 0.64) 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 3.36e-05 3.36e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.278 ( -1.520 9.862 1.080) 10.037 2.415 ( 10.159 3.071 -3.162) 11.074 2.539 ( -0.157 5.341 1.528) 5.558 2.660 ( -4.600 1.228 -3.434) 5.870 2.904 ( -0.508 -7.187 4.912) 8.719 3.018 ( -1.932 -8.501 -1.229) 8.805 3.416 ( -4.287 4.425 2.441) 6.627 3.650 ( 1.881 -4.482 -0.512) 4.888 4.149 ( -3.284 2.998 -5.406) 7.000 4.236 ( 2.757 1.617 0.613) 3.255 4.356 ( 3.782 -6.674 -4.299) 8.793 4.441 ( -2.746 -5.103 4.278) 7.203 5.429 ( 0.004 10.052 -5.587) 11.500 5.655 ( -0.908 10.194 6.640) 12.200 5.832 ( -0.767 -4.835 -1.169) 5.034 6.020 ( -1.517 -8.443 1.593) 8.725 6.260 ( 1.996 1.210 -2.367) 3.324 6.453 ( -1.311 -4.847 1.028) 5.126 7.785 ( 1.468 5.899 1.225) 6.201 8.086 ( 0.750 -8.165 0.492) 8.215 9.007 ( 2.104 8.382 0.360) 8.649 9.388 ( -0.774 -8.259 3.084) 8.850 9.840 ( 3.867 8.930 -5.339) 11.100 10.108 ( -4.828 -2.202 1.807) 5.605 10.446 ( -0.206 0.973 0.692) 1.212 10.603 ( -1.684 -5.779 -0.252) 6.025 13.797 ( -1.918 7.686 -5.257) 9.508 14.103 ( 1.818 -4.136 -0.465) 4.541 14.244 ( 9.344 -3.461 4.411) 10.897 14.408 ( -9.997 -10.400 10.285) 17.717 15.773 ( 6.160 8.256 -7.950) 13.012 15.971 ( -5.605 -0.512 -9.883) 11.373 16.761 ( -2.160 10.834 3.457) 11.575 17.101 ( 0.346 -4.802 5.312) 7.170 17.683 ( -0.266 4.850 -2.986) 5.702 17.881 ( 1.800 -3.888 -4.633) 6.311 18.187 ( 0.520 5.249 2.457) 5.819 18.406 ( 2.367 -4.302 2.347) 5.442 18.448 ( 1.577 -2.124 -0.007) 2.646 18.486 ( -3.730 -2.821 3.777) 6.012 18.832 ( 0.855 -0.888 -2.815) 3.073 18.856 ( -0.741 -2.382 1.554) 2.938 ======================= Grid point 96 (68/102) ======================= q-point: (-0.26 -0.14 -0.24) 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 3.36e-05 3.36e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.146 ( -14.225 -6.681 -9.091) 18.156 2.528 ( -0.413 -0.515 1.518) 1.655 2.543 ( -8.796 -6.457 1.758) 11.052 2.625 ( 1.264 10.745 -0.606) 10.836 2.963 ( 10.084 -3.365 7.477) 12.997 3.020 ( 9.014 3.623 -0.130) 9.716 3.373 ( -6.021 4.147 -1.460) 7.455 3.687 ( 5.960 -0.968 3.037) 6.759 4.099 ( -5.586 3.645 -8.974) 11.181 4.261 ( -0.746 -3.002 1.957) 3.660 4.335 ( 4.936 -3.634 -4.169) 7.413 4.472 ( 7.143 2.761 4.522) 8.893 5.514 ( -8.589 -0.837 -0.345) 8.637 5.610 ( -9.402 -2.733 5.277) 11.123 5.757 ( 3.465 6.710 -6.187) 9.763 6.077 ( 9.744 -0.241 4.738) 10.838 6.279 ( -1.685 -3.555 -0.474) 3.963 6.420 ( 3.827 2.942 -2.028) 5.236 7.796 ( -5.450 -1.475 2.390) 6.131 8.069 ( 7.133 -1.128 -1.245) 7.328 9.040 ( -6.979 -2.077 3.533) 8.093 9.356 ( 7.035 1.200 0.537) 7.157 9.893 ( -6.976 -4.983 -2.106) 8.828 10.045 ( -0.383 4.259 -2.927) 5.182 10.450 ( -0.214 2.934 1.298) 3.215 10.617 ( 6.370 0.436 0.975) 6.459 13.937 ( -7.421 -2.929 4.574) 9.196 13.951 ( 0.055 6.621 -6.301) 9.140 14.121 ( 2.918 -6.737 -5.314) 9.063 14.534 ( 14.071 3.680 14.968) 20.870 15.690 ( -11.470 -3.415 -14.717) 18.969 16.063 ( 4.285 3.464 -1.265) 5.653 16.825 ( -8.112 1.303 8.115) 11.548 17.035 ( 2.089 0.067 -0.307) 2.113 17.688 ( -5.016 0.237 -2.578) 5.645 17.863 ( 2.970 -1.533 -6.227) 7.068 18.202 ( -4.918 -0.879 4.531) 6.745 18.380 ( 3.170 -0.637 -0.070) 3.234 18.420 ( 1.430 -1.347 -1.182) 2.292 18.537 ( 5.339 1.729 6.322) 8.454 18.810 ( -0.052 -0.727 -2.953) 3.041 18.875 ( 2.903 0.729 1.315) 3.270 ======================= Grid point 99 (69/102) ======================= q-point: ( 0.35 -0.15 0.15) 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 3.36e-05 3.36e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.851 ( -10.198 18.774 6.123) 22.225 2.025 ( -1.851 18.573 8.522) 20.518 2.580 ( 5.249 -9.632 -10.589) 15.246 2.721 ( 1.036 -4.974 -2.840) 5.821 2.970 ( 1.067 -2.376 3.899) 4.689 3.185 ( 0.484 -0.438 -8.299) 8.325 3.293 ( 5.271 -10.605 6.687) 13.600 3.657 ( -1.432 -3.326 10.543) 11.147 3.920 ( -0.712 0.224 2.018) 2.151 4.542 ( -1.067 3.811 -3.749) 5.451 4.681 ( -6.932 -6.627 1.214) 9.667 4.762 ( 6.725 -1.540 0.554) 6.921 5.155 ( -2.324 -2.301 -11.471) 11.928 5.402 ( 7.734 -7.420 -7.285) 12.959 5.823 ( -2.073 -6.705 2.214) 7.359 6.219 ( -0.362 4.870 0.452) 4.905 6.369 ( -1.160 2.935 3.000) 4.354 6.478 ( -0.221 -8.779 6.095) 10.690 7.725 ( 1.452 9.847 -7.162) 12.262 8.307 ( -4.158 7.038 2.806) 8.643 8.819 ( 3.724 12.147 4.927) 13.627 9.127 ( 2.666 7.380 5.307) 9.473 9.877 ( -1.510 -8.604 -10.362) 13.553 10.188 ( -6.046 -5.484 1.207) 8.251 10.479 ( 3.767 -6.741 -3.148) 8.339 10.841 ( 0.933 -8.765 1.920) 9.021 13.705 ( 3.236 -0.446 -10.469) 10.967 14.178 ( -5.291 1.509 1.191) 5.629 14.395 ( 0.915 0.087 9.122) 9.168 14.642 ( -8.905 6.473 16.187) 19.576 15.631 ( 2.002 -2.751 -4.576) 5.702 15.857 ( 9.152 -8.449 -10.114) 16.045 16.459 ( 4.688 -7.247 -6.986) 11.104 17.075 ( -6.084 -3.314 5.065) 8.582 17.527 ( -0.265 3.668 -2.588) 4.497 17.893 ( -3.860 2.022 3.259) 5.442 18.004 ( 3.339 5.368 1.777) 6.567 18.502 ( -1.432 0.053 1.199) 1.868 18.521 ( -0.369 2.431 1.581) 2.923 18.648 ( 1.639 5.702 4.629) 7.525 18.856 ( 0.187 1.035 -1.747) 2.040 19.172 ( -0.265 -3.801 -5.473) 6.669 ======================= Grid point 100 (70/102) ======================= q-point: (-0.65 -0.15 0.28) 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 3.36e-05 3.36e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.067 ( -3.858 15.334 3.754) 16.251 2.282 ( -1.917 3.487 8.703) 9.570 2.481 ( 4.980 -12.812 -16.680) 21.614 2.567 ( 3.762 -2.788 -6.349) 7.889 2.933 ( 2.749 -2.598 7.523) 8.420 3.201 ( 3.926 -7.201 1.578) 8.352 3.298 ( 0.518 2.759 -1.869) 3.373 3.601 ( -1.047 1.600 12.043) 12.194 3.891 ( -2.275 1.032 2.206) 3.333 4.387 ( -9.776 -2.328 4.748) 11.114 4.589 ( -2.871 4.788 -2.603) 6.160 4.803 ( -2.212 1.015 -0.200) 2.442 5.145 ( 8.761 -6.212 -12.482) 16.466 5.446 ( 8.953 -4.868 -4.359) 11.084 5.558 ( -3.733 -10.413 5.659) 12.426 6.256 ( -0.280 -10.902 11.335) 15.730 6.370 ( -3.139 4.582 0.153) 5.556 6.410 ( -0.179 8.075 0.368) 8.086 7.947 ( -0.145 8.842 -12.235) 15.097 8.374 ( -5.127 7.979 4.072) 10.321 9.062 ( 1.980 5.210 -9.376) 10.907 9.418 ( 6.914 6.652 3.432) 10.190 9.698 ( 1.730 -5.072 -5.762) 7.869 9.931 ( -6.923 -5.366 9.122) 12.646 10.372 ( 1.241 -7.267 -2.444) 7.767 10.661 ( -0.910 -8.006 6.197) 10.165 13.878 ( 6.344 6.372 -11.042) 14.240 14.020 ( -9.137 0.442 -2.946) 9.610 14.358 ( -7.463 5.446 10.161) 13.733 14.810 ( 7.624 8.028 22.976) 25.505 15.367 ( -11.748 -7.479 -8.867) 16.510 15.943 ( 11.206 -8.254 -10.965) 17.718 16.509 ( 8.082 -7.527 -3.740) 11.660 16.825 ( -0.461 -8.520 10.368) 13.428 17.615 ( 0.329 4.234 -3.531) 5.523 17.859 ( -2.733 1.615 4.242) 5.299 18.176 ( 3.910 2.973 -4.269) 6.508 18.457 ( -2.247 -0.046 2.175) 3.127 18.579 ( -1.026 4.034 -1.601) 4.460 18.787 ( -0.135 4.738 5.112) 6.972 18.879 ( -2.107 3.878 -2.036) 4.860 19.055 ( -4.064 -2.516 -4.794) 6.770 ======================= Grid point 101 (71/102) ======================= q-point: (-0.65 -0.15 0.40) 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 3.36e-05 3.36e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.073 ( 2.965 -10.970 -12.502) 16.895 2.298 ( 3.242 5.842 -1.989) 6.971 2.555 ( 5.276 2.162 -5.803) 8.136 2.639 ( 3.578 0.789 10.430) 11.055 2.833 ( -3.497 -7.322 8.721) 11.912 3.081 ( -3.555 -4.727 -1.156) 6.027 3.350 ( -0.106 1.082 -2.663) 2.876 3.658 ( -1.708 3.858 9.553) 10.443 3.937 ( 1.454 4.785 -2.133) 5.437 4.229 ( -3.777 2.479 10.081) 11.046 4.647 ( -2.835 6.665 -0.314) 7.250 4.749 ( -5.371 1.774 -4.661) 7.329 5.108 ( 3.520 -10.294 -2.745) 11.220 5.388 ( 5.578 -7.839 -4.085) 10.452 5.546 ( 8.907 -3.656 0.161) 9.629 6.095 ( 3.777 -4.910 16.290) 17.428 6.362 ( -5.589 4.556 -1.172) 7.305 6.536 ( -1.541 3.303 0.056) 3.645 8.040 ( -6.316 5.144 -13.103) 15.429 8.431 ( -4.710 8.436 0.781) 9.693 9.076 ( -2.175 -3.312 -13.071) 13.658 9.553 ( -1.984 -2.532 0.193) 3.223 9.682 ( 2.183 -1.182 1.328) 2.815 9.860 ( 5.486 2.017 4.382) 7.306 10.325 ( 4.132 -0.704 2.587) 4.925 10.500 ( 0.826 -5.816 8.709) 10.505 13.817 ( -8.161 0.254 -3.971) 9.079 14.158 ( -0.613 7.018 1.092) 7.129 14.465 ( 3.740 12.593 0.015) 13.136 14.947 ( -11.089 -8.144 -10.080) 17.056 15.188 ( 10.938 7.219 18.796) 22.914 15.857 ( -6.079 -7.186 0.584) 9.431 16.308 ( 6.897 -16.464 -1.133) 17.886 16.905 ( 13.109 -3.573 3.035) 13.922 17.674 ( -2.269 2.105 -3.794) 4.896 17.869 ( 0.226 2.446 3.925) 4.630 18.226 ( -0.790 -2.444 -5.536) 6.102 18.450 ( 0.609 1.849 2.908) 3.500 18.634 ( -2.271 3.550 -3.750) 5.641 18.790 ( -3.006 -0.056 -3.786) 4.835 18.929 ( -6.748 4.014 3.620) 8.646 18.965 ( -0.543 4.113 -1.479) 4.404 ======================= Grid point 102 (72/102) ======================= q-point: (-0.65 -0.15 0.53) 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 3.36e-05 3.36e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.108 ( 8.240 0.453 -13.897) 16.162 2.405 ( 0.589 -3.942 -1.584) 4.289 2.461 ( -14.289 -4.782 2.442) 15.265 2.611 ( -1.564 2.577 5.348) 6.140 2.846 ( 9.409 0.075 -4.696) 10.516 3.008 ( 7.699 -1.414 13.446) 15.558 3.287 ( -5.566 -0.927 -0.547) 5.669 3.654 ( -1.171 -0.120 7.576) 7.667 3.967 ( -2.047 -0.755 2.025) 2.977 4.436 ( 5.034 12.028 1.607) 13.137 4.648 ( -5.435 0.408 -4.075) 6.805 4.722 ( -1.502 2.308 2.471) 3.700 5.097 ( 7.568 0.679 -3.731) 8.465 5.268 ( 3.204 -10.479 -9.649) 14.600 5.697 ( 9.415 -1.692 5.231) 10.902 6.212 ( 6.872 2.314 10.802) 13.010 6.328 ( -5.071 3.100 -0.543) 5.968 6.498 ( -2.417 -1.737 0.860) 3.098 7.913 ( -10.224 1.240 -10.283) 14.554 8.476 ( -5.383 2.659 -3.957) 7.191 8.952 ( -7.510 2.710 0.301) 7.990 9.308 ( -6.278 -6.206 6.753) 11.114 9.761 ( 4.971 -1.690 -6.935) 8.699 10.086 ( 10.077 2.104 -5.655) 11.746 10.349 ( 1.677 -2.224 5.315) 6.001 10.601 ( 8.937 3.150 7.399) 12.022 13.698 ( -4.329 1.362 -7.541) 8.801 14.218 ( -3.773 5.368 12.505) 14.122 14.558 ( -6.664 -8.103 -6.955) 12.587 14.849 ( 4.277 2.213 0.448) 4.836 15.418 ( -0.283 3.097 2.715) 4.129 15.656 ( 1.332 3.631 8.365) 9.216 16.262 ( 11.742 -7.329 -6.588) 15.330 17.063 ( 9.356 -4.946 2.766) 10.938 17.618 ( -3.843 -0.386 -3.233) 5.036 17.934 ( 0.121 1.808 1.809) 2.561 18.103 ( -4.377 -2.440 -0.375) 5.025 18.503 ( 1.320 0.196 1.050) 1.698 18.588 ( -4.548 0.305 -2.968) 5.439 18.740 ( -4.781 2.157 -0.201) 5.249 18.875 ( -3.770 1.960 3.500) 5.505 19.069 ( 1.733 3.841 -4.732) 6.337 ======================= Grid point 115 (73/102) ======================= q-point: (-0.43 -0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.620 ( 8.273 -13.341 -17.477) 23.492 1.824 ( -4.525 -18.362 -16.614) 25.172 2.695 ( 1.881 6.355 -0.638) 6.658 2.799 ( -6.440 6.549 6.504) 11.255 3.046 ( 2.128 3.456 7.863) 8.848 3.126 ( 0.512 -4.799 -6.148) 7.816 3.260 ( -0.205 2.594 14.459) 14.692 3.847 ( 0.099 4.125 4.296) 5.956 3.978 ( -1.011 0.573 -1.739) 2.092 4.500 ( 0.063 1.528 -3.873) 4.164 4.722 ( -2.675 -4.030 4.815) 6.825 4.830 ( 3.244 4.101 6.149) 8.072 4.938 ( -1.112 3.874 2.397) 4.689 5.186 ( 4.396 -0.102 5.432) 6.988 5.565 ( -3.481 -9.857 8.304) 13.351 6.365 ( 0.046 -4.681 14.324) 15.069 6.483 ( -0.971 3.926 -2.247) 4.626 6.509 ( 1.389 3.173 -0.546) 3.506 7.813 ( 0.067 6.160 -18.995) 19.969 8.454 ( 1.539 2.642 -9.487) 9.968 8.829 ( -2.228 -8.811 -15.606) 18.060 9.170 ( 1.180 -5.705 -10.297) 11.831 9.780 ( -2.640 8.000 9.576) 12.754 10.143 ( 7.266 1.035 6.590) 9.863 10.351 ( -6.034 -2.342 9.600) 11.579 10.707 ( 1.073 -4.359 13.251) 13.991 13.806 ( 3.376 11.250 -3.490) 12.253 14.209 ( -9.064 1.872 -3.524) 9.903 14.682 ( 6.854 3.262 1.952) 7.838 15.099 ( -6.003 -9.264 -7.476) 13.333 15.332 ( 14.824 3.828 7.339) 16.978 15.603 ( -16.444 4.597 8.603) 19.120 16.164 ( 8.907 -7.785 6.113) 13.316 16.854 ( -2.570 -11.379 8.221) 14.271 17.606 ( 0.137 4.430 -6.255) 7.667 17.904 ( -0.645 -1.948 -1.483) 2.532 18.042 ( 0.181 -2.482 -6.301) 6.775 18.521 ( -0.215 1.490 -1.551) 2.161 18.624 ( 0.148 2.508 -0.953) 2.688 18.775 ( 1.491 -0.926 -2.029) 2.683 18.890 ( -0.689 -3.432 -6.808) 7.656 19.240 ( -0.463 12.817 6.236) 14.261 ======================= Grid point 116 (74/102) ======================= q-point: (-0.43 -0.18 0.30) 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 3.36e-05 3.36e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.446 ( 2.607 -10.269 -18.553) 21.365 1.620 ( 14.871 -9.869 -18.127) 25.439 2.750 ( -3.054 1.757 -11.552) 12.078 2.904 ( 0.650 5.824 2.390) 6.328 2.990 ( -1.131 -2.949 12.823) 13.206 3.090 ( 4.723 -4.369 1.998) 6.737 3.357 ( -5.940 5.727 13.015) 15.410 3.913 ( -2.774 2.490 2.820) 4.675 3.982 ( -2.231 3.183 -3.656) 5.336 4.552 ( -2.431 0.421 8.792) 9.131 4.588 ( 1.313 1.658 -3.627) 4.198 4.898 ( -1.929 0.862 3.170) 3.810 4.974 ( -3.010 2.751 7.487) 8.526 5.267 ( -1.187 -5.626 6.067) 8.358 5.399 ( 9.371 -2.520 10.574) 14.352 6.301 ( 2.186 -2.201 19.049) 19.300 6.495 ( -2.151 3.425 -2.865) 4.957 6.572 ( -0.551 -1.101 -1.333) 1.815 7.899 ( -4.475 4.638 -24.872) 25.693 8.490 ( -2.818 0.016 -11.057) 11.410 8.681 ( 6.374 -3.335 -16.538) 18.035 9.130 ( 5.163 -5.803 -11.622) 13.979 9.888 ( -4.181 7.820 8.766) 12.469 10.131 ( -5.379 -3.337 8.526) 10.619 10.340 ( 6.547 -0.084 8.962) 11.099 10.643 ( 0.687 -1.917 18.161) 18.274 14.005 ( -12.470 2.214 -2.837) 12.979 14.169 ( 4.569 11.584 -5.319) 13.541 14.746 ( -6.478 -8.656 -8.993) 14.063 14.925 ( 8.002 4.281 5.791) 10.766 15.352 ( -10.005 0.549 1.166) 10.088 15.770 ( 11.664 8.582 13.612) 19.874 16.042 ( -0.843 -15.561 6.989) 17.079 16.703 ( 8.144 -5.501 10.228) 14.185 17.676 ( -3.196 2.934 -7.274) 8.469 17.871 ( 1.262 -0.527 -2.234) 2.619 18.005 ( 3.039 -3.317 -7.426) 8.682 18.542 ( -1.626 1.847 -1.860) 3.084 18.673 ( -1.356 1.595 -1.547) 2.603 18.738 ( -0.635 -0.939 -3.885) 4.047 18.846 ( 2.261 -1.562 -5.585) 6.224 19.390 ( -8.050 8.298 7.406) 13.730 ======================= Grid point 120 (75/102) ======================= q-point: ( 0.57 -0.18 -0.20) 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 3.36e-05 3.36e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.025 ( -4.825 18.359 9.882) 21.401 2.315 ( -11.707 9.519 7.474) 16.838 2.461 ( -3.021 -3.713 -4.789) 6.771 2.859 ( 5.067 -4.545 -7.532) 10.151 2.958 ( 2.993 -8.105 4.611) 9.793 3.125 ( 5.629 -4.265 -5.459) 8.926 3.410 ( -0.225 2.167 -6.314) 6.680 3.702 ( 2.008 -5.263 0.483) 5.654 4.071 ( -5.344 6.388 5.066) 9.748 4.269 ( 1.754 -1.268 2.938) 3.649 4.350 ( 6.452 -4.409 -0.516) 7.832 4.538 ( 3.421 -5.951 -2.606) 7.343 5.413 ( -5.777 1.665 1.361) 6.164 5.529 ( -5.052 9.164 -4.756) 11.494 5.892 ( 1.585 -2.938 -1.646) 3.722 6.093 ( 3.963 -2.942 -2.949) 5.750 6.254 ( 1.642 -2.529 4.614) 5.512 6.502 ( 3.883 -3.008 -2.040) 5.319 7.716 ( -5.065 4.489 0.854) 6.822 8.118 ( 4.906 -3.050 2.639) 6.351 8.925 ( -7.406 4.931 1.591) 9.039 9.429 ( 2.981 -1.693 0.212) 3.435 9.744 ( -6.481 3.983 2.931) 8.152 10.159 ( 5.591 0.378 -3.149) 6.427 10.475 ( -0.958 -3.139 -2.975) 4.430 10.678 ( 5.235 -4.774 -2.791) 7.615 13.863 ( -5.379 -2.527 4.133) 7.239 13.971 ( -0.184 6.154 -8.259) 10.302 14.177 ( 8.496 -0.880 11.098) 14.005 14.659 ( 8.295 -13.052 -16.387) 22.532 15.574 ( -7.292 10.960 15.972) 20.698 16.098 ( -0.546 -4.858 -0.168) 4.891 16.743 ( -7.048 4.321 -7.650) 11.264 17.081 ( 2.639 0.951 -2.627) 3.843 17.651 ( -3.345 3.320 2.348) 5.265 17.862 ( 1.068 -0.341 7.246) 7.332 18.138 ( -4.189 3.769 -2.101) 6.014 18.407 ( 2.187 -1.452 0.929) 2.785 18.431 ( 2.466 -0.722 2.578) 3.640 18.586 ( 2.556 -5.007 -6.708) 8.752 18.811 ( 0.594 0.864 3.623) 3.772 18.908 ( 2.652 -3.859 -2.456) 5.287 ======================= Grid point 123 (76/102) ======================= q-point: ( 0.19 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.353 ( -13.630 21.206 -0.000) 25.209 1.484 ( -1.072 22.528 -0.000) 22.554 2.361 ( 3.569 26.682 -0.000) 26.919 2.874 ( 2.443 -7.124 0.000) 7.531 3.160 ( 3.151 -12.625 0.000) 13.012 3.417 ( 4.902 -10.395 0.000) 11.492 3.563 ( -2.935 -2.871 -0.000) 4.105 3.580 ( -3.134 -12.528 0.000) 12.914 3.947 ( 3.127 -3.730 0.000) 4.867 4.514 ( -0.783 2.176 -0.000) 2.312 4.750 ( 2.226 -1.552 0.000) 2.713 4.938 ( -2.527 -12.324 0.000) 12.581 5.235 ( -1.653 3.563 -0.000) 3.928 5.702 ( 9.663 -10.316 0.000) 14.135 5.942 ( -1.137 -4.625 0.000) 4.763 6.145 ( -4.627 0.387 -0.000) 4.643 6.228 ( -2.864 5.261 -0.000) 5.990 6.634 ( 0.965 -10.170 0.000) 10.216 7.547 ( 1.894 13.390 -0.000) 13.524 8.107 ( -5.956 6.129 -0.000) 8.546 8.472 ( 5.683 14.218 -0.000) 15.311 8.920 ( 1.966 7.002 -0.000) 7.273 10.224 ( 0.005 -9.063 0.000) 9.063 10.227 ( -6.557 -3.759 -0.000) 7.558 10.659 ( 3.645 -5.537 0.000) 6.629 11.055 ( 0.716 -10.695 0.000) 10.718 13.976 ( 4.565 -1.348 0.000) 4.760 14.019 ( 2.782 -3.948 0.000) 4.830 14.303 ( -8.584 5.206 -0.000) 10.040 14.423 ( -7.789 -3.684 -0.000) 8.616 15.743 ( 1.724 -2.585 0.000) 3.107 16.096 ( 13.586 -6.127 0.000) 14.904 16.760 ( 1.826 -8.408 0.000) 8.604 17.016 ( -8.211 2.515 -0.000) 8.588 17.472 ( -0.289 4.019 -0.000) 4.030 17.784 ( -5.988 3.443 -0.000) 6.908 17.846 ( 5.371 5.706 -0.000) 7.836 18.422 ( 0.038 2.774 -0.000) 2.774 18.483 ( -3.315 1.361 -0.000) 3.584 18.522 ( 3.494 2.302 0.000) 4.184 18.860 ( 0.278 0.482 -0.000) 0.556 19.308 ( -0.863 -3.834 0.000) 3.930 ======================= Grid point 124 (77/102) ======================= q-point: ( 0.19 -0.19 0.31) 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 3.36e-05 3.36e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.610 ( -3.690 19.914 -0.000) 20.253 1.937 ( 3.421 16.348 -0.000) 16.702 2.787 ( 1.535 5.220 -0.000) 5.441 2.799 ( 0.488 -3.299 0.000) 3.335 3.008 ( 7.472 -12.132 0.000) 14.249 3.302 ( 3.291 -7.142 0.000) 7.863 3.370 ( 4.334 -7.463 0.000) 8.630 3.413 ( -5.714 -0.916 -0.000) 5.787 3.895 ( -0.271 -3.747 0.000) 3.757 4.472 ( -10.182 -9.128 -0.000) 13.675 4.529 ( -3.403 3.577 -0.000) 4.937 4.799 ( -3.262 -0.240 -0.000) 3.271 5.362 ( 8.179 1.386 0.000) 8.296 5.642 ( 4.250 -7.424 0.000) 8.555 5.718 ( -4.111 -11.088 0.000) 11.826 6.215 ( 1.186 7.714 -0.000) 7.805 6.251 ( -4.662 4.869 -0.000) 6.741 6.417 ( 0.433 -12.268 0.000) 12.275 7.874 ( 2.388 12.465 -0.000) 12.692 8.124 ( -5.337 6.378 -0.000) 8.317 8.927 ( 7.227 14.968 -0.000) 16.621 9.170 ( 7.348 7.198 0.000) 10.286 9.941 ( -9.258 -7.367 -0.000) 11.832 10.012 ( -0.753 -9.449 0.000) 9.479 10.569 ( 0.079 -6.362 0.000) 6.363 10.809 ( -1.877 -11.074 0.000) 11.232 13.986 ( -5.244 0.480 -0.000) 5.266 14.051 ( 2.208 1.474 0.000) 2.655 14.206 ( -4.594 -1.531 -0.000) 4.842 14.350 ( 5.614 5.673 -0.000) 7.981 15.596 ( -8.094 -5.544 -0.000) 9.811 16.221 ( 6.971 -5.934 0.000) 9.155 16.746 ( 10.972 -5.111 0.000) 12.104 16.821 ( -5.124 -6.207 0.000) 8.049 17.564 ( 0.581 4.477 -0.000) 4.514 17.738 ( -4.847 3.201 -0.000) 5.809 18.108 ( 6.902 6.183 0.000) 9.267 18.444 ( -2.651 0.191 -0.000) 2.658 18.487 ( -1.403 4.890 -0.000) 5.087 18.633 ( 1.759 2.793 -0.000) 3.301 18.871 ( -1.045 1.234 -0.000) 1.617 19.168 ( -5.111 -3.315 -0.000) 6.092 ======================= Grid point 125 (78/102) ======================= q-point: ( 0.19 -0.19 0.44) 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 3.36e-05 3.36e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.981 ( 2.630 15.501 -0.000) 15.723 2.244 ( 5.490 4.085 0.000) 6.843 2.692 ( 1.692 -10.816 0.000) 10.947 2.713 ( -4.129 -1.954 -0.000) 4.568 2.923 ( 4.473 -11.147 0.000) 12.011 3.288 ( -7.301 1.272 -0.000) 7.410 3.344 ( 0.855 2.975 -0.000) 3.095 3.403 ( 9.800 -3.845 0.000) 10.528 3.848 ( 1.403 1.951 -0.000) 2.403 4.142 ( -7.843 -3.899 -0.000) 8.758 4.537 ( -4.197 5.200 -0.000) 6.682 4.727 ( -5.447 2.726 -0.000) 6.091 5.371 ( -3.623 -12.268 0.000) 12.792 5.521 ( 7.560 -3.327 0.000) 8.260 5.708 ( 9.978 1.240 0.000) 10.055 6.103 ( -0.705 -15.692 0.000) 15.708 6.268 ( -5.143 4.976 -0.000) 7.156 6.411 ( 0.084 7.772 -0.000) 7.772 8.112 ( -7.294 4.300 -0.000) 8.467 8.141 ( -0.046 10.941 -0.000) 10.941 9.316 ( 3.053 8.408 -0.000) 8.946 9.508 ( 3.071 5.552 -0.000) 6.344 9.554 ( -3.972 -7.813 0.000) 8.765 9.867 ( 3.104 -3.618 0.000) 4.767 10.439 ( 1.065 -5.660 0.000) 5.759 10.550 ( -1.977 -8.907 0.000) 9.124 13.862 ( -6.114 0.916 -0.000) 6.182 13.992 ( -7.597 2.207 -0.000) 7.912 14.392 ( 11.806 7.742 0.000) 14.119 14.699 ( 11.484 8.222 0.000) 14.124 15.247 ( -9.443 -8.000 -0.000) 12.376 16.012 ( -13.540 -7.650 -0.000) 15.551 16.646 ( 8.902 -13.446 0.000) 16.126 16.940 ( 12.912 -2.161 0.000) 13.091 17.681 ( 0.733 5.221 -0.000) 5.272 17.708 ( -3.665 2.058 -0.000) 4.203 18.353 ( 6.039 3.208 0.000) 6.838 18.356 ( -3.805 -2.255 -0.000) 4.423 18.576 ( -1.960 6.846 -0.000) 7.121 18.717 ( 0.350 3.346 -0.000) 3.364 18.879 ( -1.881 3.264 -0.000) 3.767 18.962 ( -8.135 -2.955 -0.000) 8.655 ======================= Grid point 126 (79/102) ======================= q-point: ( 0.19 -0.19 -0.44) 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 3.36e-05 3.36e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.314 ( 4.802 7.609 -0.000) 8.998 2.369 ( 0.524 -2.389 0.000) 2.446 2.553 ( -6.615 -7.687 0.000) 10.141 2.564 ( -2.109 -0.489 -0.000) 2.165 2.704 ( 3.804 -3.437 0.000) 5.126 3.255 ( 5.775 -2.260 0.000) 6.201 3.286 ( -1.112 -9.233 0.000) 9.300 3.511 ( 0.764 2.336 -0.000) 2.458 3.961 ( -5.128 -0.806 -0.000) 5.191 4.145 ( 9.192 12.599 -0.000) 15.595 4.586 ( -2.690 6.696 -0.000) 7.217 4.668 ( -5.920 2.438 -0.000) 6.403 5.154 ( 2.696 -5.249 0.000) 5.901 5.651 ( 9.260 -0.498 0.000) 9.274 5.737 ( -2.042 -15.340 0.000) 15.475 5.994 ( 10.916 3.624 0.000) 11.502 6.266 ( -4.022 3.596 -0.000) 5.395 6.493 ( -1.841 1.767 -0.000) 2.552 7.989 ( -10.012 1.489 -0.000) 10.123 8.341 ( -3.272 10.741 -0.000) 11.228 9.084 ( -11.810 -10.316 -0.000) 15.681 9.309 ( -4.104 -4.492 0.000) 6.084 9.836 ( 7.837 2.961 0.000) 8.378 10.066 ( 7.689 8.151 -0.000) 11.206 10.379 ( 0.752 -6.374 0.000) 6.418 10.467 ( 8.551 0.404 0.000) 8.561 13.802 ( -2.001 1.833 -0.000) 2.713 13.905 ( -5.504 2.841 -0.000) 6.194 14.856 ( 12.608 6.664 0.000) 14.261 14.865 ( -8.695 -4.134 -0.000) 9.628 15.181 ( 13.818 6.258 0.000) 15.169 15.479 ( -17.608 -5.819 -0.000) 18.545 16.584 ( 10.779 -12.655 0.000) 16.624 17.131 ( 9.256 -2.940 0.000) 9.712 17.657 ( -3.655 0.261 -0.000) 3.664 17.794 ( -1.273 5.535 -0.000) 5.679 18.202 ( -3.850 -4.505 0.000) 5.926 18.477 ( 1.835 1.312 0.000) 2.256 18.637 ( -2.214 1.932 -0.000) 2.939 18.711 ( -9.323 -1.556 -0.000) 9.452 18.797 ( -0.097 2.555 -0.000) 2.557 18.981 ( 1.085 7.607 -0.000) 7.684 ======================= Grid point 127 (80/102) ======================= q-point: ( 0.19 -0.19 -0.31) 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 3.36e-05 3.36e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.020 ( -16.873 -9.369 -0.000) 19.300 2.029 ( -19.923 -7.172 -0.000) 21.175 2.610 ( 8.011 6.319 0.000) 10.203 2.713 ( 1.598 2.366 -0.000) 2.855 2.971 ( -4.008 -7.642 0.000) 8.630 3.001 ( 14.174 6.338 0.000) 15.526 3.389 ( 11.433 -3.125 0.000) 11.852 3.546 ( 2.309 -1.167 0.000) 2.587 3.892 ( -1.770 1.087 -0.000) 2.078 4.580 ( 5.559 10.334 -0.000) 11.734 4.587 ( -4.733 0.808 -0.000) 4.802 4.709 ( 5.050 3.441 0.000) 6.111 5.301 ( 9.221 6.171 0.000) 11.096 5.419 ( -2.640 -9.577 0.000) 9.935 5.835 ( 7.927 -0.592 0.000) 7.949 6.235 ( -2.595 -0.334 -0.000) 2.617 6.274 ( 4.464 4.869 -0.000) 6.606 6.455 ( 2.896 -3.046 0.000) 4.203 7.779 ( -11.859 0.925 -0.000) 11.895 8.364 ( -7.684 0.049 -0.000) 7.685 8.681 ( -12.456 -1.589 -0.000) 12.557 9.094 ( -6.371 -4.073 -0.000) 7.562 10.022 ( 8.591 0.542 0.000) 8.608 10.291 ( 2.399 -5.663 0.000) 6.150 10.401 ( 7.539 7.328 0.000) 10.513 10.759 ( 12.320 3.694 0.000) 12.862 13.863 ( 2.622 3.360 -0.000) 4.262 13.892 ( -2.211 3.869 -0.000) 4.456 14.602 ( -3.404 -7.869 0.000) 8.574 14.707 ( -8.143 -14.908 0.000) 16.987 15.522 ( 3.532 12.766 -0.000) 13.246 15.640 ( 10.653 11.970 -0.000) 16.024 16.594 ( 10.360 -6.324 0.000) 12.138 17.170 ( 2.999 -5.983 0.000) 6.692 17.570 ( -4.056 -0.650 -0.000) 4.108 17.842 ( -4.642 5.113 -0.000) 6.906 18.009 ( -3.724 -6.499 0.000) 7.490 18.507 ( -0.641 0.881 -0.000) 1.089 18.513 ( -6.482 -0.318 -0.000) 6.490 18.584 ( -3.086 -0.897 -0.000) 3.213 18.847 ( -0.345 1.954 -0.000) 1.985 19.180 ( 3.756 5.038 -0.000) 6.284 ======================= Grid point 131 (81/102) ======================= q-point: (-0.20 -0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.887 ( 0.000 0.000 -21.413) 21.413 0.887 ( 0.000 0.000 -21.413) 21.413 1.931 ( 0.000 0.000 -45.830) 45.830 3.047 ( -0.000 -0.000 3.675) 3.675 3.297 ( -0.000 -0.000 14.478) 14.478 3.297 ( -0.000 -0.000 14.478) 14.478 3.721 ( -0.000 -0.000 3.544) 3.544 4.007 ( -0.000 -0.000 1.290) 1.290 4.057 ( -0.000 -0.000 6.561) 6.561 4.693 ( -0.000 -0.000 5.723) 5.723 4.693 ( -0.000 -0.000 5.723) 5.723 4.981 ( -0.000 -0.000 3.560) 3.560 5.327 ( -0.000 -0.000 7.417) 7.417 5.435 ( -0.000 -0.000 14.040) 14.040 5.435 ( -0.000 -0.000 14.040) 14.040 6.461 ( 0.000 0.000 -5.928) 5.928 6.461 ( 0.000 0.000 -5.928) 5.928 6.652 ( -0.000 -0.000 16.951) 16.951 7.384 ( 0.000 0.000 -30.356) 30.356 8.244 ( 0.000 0.000 -13.516) 13.516 8.244 ( 0.000 0.000 -13.516) 13.516 8.820 ( 0.000 0.000 -8.976) 8.976 10.241 ( -0.000 -0.000 4.358) 4.358 10.241 ( -0.000 -0.000 4.358) 4.358 10.427 ( -0.000 -0.000 13.480) 13.480 11.030 ( -0.000 -0.000 18.156) 18.156 14.182 ( 0.000 0.000 -3.031) 3.031 14.182 ( 0.000 0.000 -3.031) 3.031 14.390 ( 0.000 0.000 -11.199) 11.199 14.844 ( 0.000 0.000 -0.766) 0.766 15.703 ( -0.000 -0.000 4.164) 4.164 16.011 ( -0.000 -0.000 11.737) 11.737 16.011 ( -0.000 -0.000 11.737) 11.737 16.786 ( -0.000 -0.000 11.425) 11.425 17.581 ( 0.000 0.000 -11.410) 11.410 17.774 ( 0.000 0.000 -4.212) 4.212 17.774 ( 0.000 0.000 -4.212) 4.212 18.517 ( 0.000 0.000 -5.073) 5.073 18.602 ( 0.000 0.000 -5.481) 5.481 18.602 ( 0.000 0.000 -5.481) 5.481 18.800 ( -0.000 -0.000 2.561) 2.561 19.764 ( -0.000 -0.000 7.689) 7.689 ======================= Grid point 135 (82/102) ======================= q-point: (-0.20 -0.20 -0.30) 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 3.36e-05 3.36e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.422 ( -8.148 -0.844 -6.149) 10.243 2.422 ( 8.148 0.844 -6.149) 10.243 2.685 ( 4.991 -9.733 6.587) 12.769 2.685 ( -4.991 9.733 6.587) 12.769 2.816 ( -6.200 -9.042 -0.722) 10.987 2.816 ( 6.200 9.042 -0.722) 10.987 3.535 ( -2.130 -4.749 2.029) 5.587 3.535 ( 2.130 4.749 2.029) 5.587 4.218 ( 3.567 -4.193 -7.413) 9.234 4.218 ( -3.567 4.193 -7.413) 9.234 4.336 ( -4.748 -4.931 4.132) 7.996 4.336 ( 4.748 4.931 4.132) 7.996 5.657 ( -2.774 -10.607 -5.831) 12.418 5.657 ( 2.774 10.607 -5.831) 12.418 5.846 ( -6.755 -6.837 6.466) 11.584 5.846 ( 6.755 6.837 6.466) 11.584 6.339 ( -2.659 -5.301 -0.643) 5.965 6.339 ( 2.659 5.301 -0.643) 5.965 7.923 ( -2.919 -6.612 0.797) 7.272 7.923 ( 2.919 6.612 0.797) 7.272 9.197 ( -4.132 -8.864 2.273) 10.041 9.197 ( 4.132 8.864 2.273) 10.041 10.012 ( -3.497 -6.848 -3.243) 8.345 10.012 ( 3.497 6.848 -3.243) 8.345 10.498 ( -1.610 -3.419 1.311) 4.000 10.498 ( 1.610 3.419 1.311) 4.000 13.967 ( 1.186 -8.085 -7.997) 11.433 13.967 ( -1.186 8.085 -7.997) 11.433 14.253 ( -12.230 -4.133 12.448) 17.934 14.253 ( 12.230 4.133 12.448) 17.934 15.913 ( -8.573 -4.497 -9.323) 13.441 15.913 ( 8.573 4.497 -9.323) 13.441 16.964 ( -0.685 -7.915 4.795) 9.279 16.964 ( 0.685 7.915 4.795) 9.279 17.787 ( -0.767 -4.456 -4.638) 6.478 17.787 ( 0.767 4.456 -4.638) 6.478 18.301 ( -1.133 -5.062 3.063) 6.024 18.301 ( 1.133 5.062 3.063) 6.024 18.440 ( -3.198 -1.115 2.152) 4.012 18.440 ( 3.198 1.115 2.152) 4.012 18.827 ( -1.427 -0.374 -0.825) 1.690 18.827 ( 1.427 0.374 -0.825) 1.690 ======================= Grid point 140 (83/102) ======================= q-point: (-0.59 -0.21 0.21) 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 3.36e-05 3.36e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.132 ( -0.595 2.076 -5.205) 5.636 2.359 ( -2.881 8.257 -1.398) 8.857 2.373 ( 0.633 -2.553 3.347) 4.256 2.579 ( -3.618 -3.879 -10.763) 11.999 2.872 ( 2.778 -3.408 5.176) 6.791 3.077 ( 6.252 -8.876 10.649) 15.207 3.283 ( 0.568 4.198 -0.409) 4.255 3.635 ( -1.569 2.306 8.010) 8.482 3.939 ( -1.944 1.636 2.177) 3.346 4.576 ( -4.637 -1.105 0.216) 4.772 4.654 ( -3.609 4.143 -0.432) 5.512 4.724 ( 7.699 -2.365 1.661) 8.223 5.079 ( -2.759 -4.395 -13.650) 14.603 5.251 ( 8.478 -6.735 -2.831) 11.192 5.642 ( -3.627 -10.225 5.526) 12.175 6.249 ( 1.064 -10.286 11.681) 15.601 6.377 ( 1.518 7.479 -0.709) 7.665 6.449 ( -2.623 3.417 0.950) 4.411 7.938 ( 0.942 10.682 -11.916) 16.030 8.461 ( -2.980 7.410 -0.905) 8.037 9.034 ( 2.162 7.790 -1.141) 8.164 9.271 ( 4.321 5.886 3.487) 8.092 9.710 ( -2.233 -6.622 -7.411) 10.186 10.063 ( -4.629 -5.968 3.462) 8.308 10.339 ( 1.330 -6.439 -0.265) 6.580 10.654 ( 1.566 -9.099 7.159) 11.683 13.759 ( 4.427 5.658 -10.237) 12.507 14.222 ( -7.492 2.656 0.066) 7.950 14.445 ( -0.958 4.589 8.120) 9.376 14.774 ( -4.857 5.907 17.616) 19.204 15.574 ( -2.130 -2.593 -3.112) 4.576 15.669 ( 8.402 -9.317 -10.649) 16.456 16.291 ( 9.269 -8.697 -2.688) 12.992 16.933 ( -7.014 -10.170 7.069) 14.234 17.613 ( -0.084 4.536 -3.824) 5.933 17.921 ( -2.663 0.639 1.200) 2.990 18.105 ( 2.454 3.984 -0.869) 4.760 18.493 ( -1.118 -0.582 1.531) 1.983 18.590 ( -0.147 4.040 -2.180) 4.594 18.777 ( 1.188 5.067 3.437) 6.237 18.899 ( 0.164 3.968 1.298) 4.178 19.106 ( -0.438 -2.146 -5.810) 6.209 ======================= Grid point 141 (84/102) ======================= q-point: (-0.59 -0.21 0.34) 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 3.36e-05 3.36e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.049 ( -0.717 -13.155 -12.082) 17.876 2.173 ( 9.129 -9.276 -14.465) 19.458 2.533 ( -3.586 12.900 4.024) 13.981 2.581 ( 0.532 1.882 9.746) 9.941 2.847 ( 1.877 -6.206 13.245) 14.747 3.110 ( 1.945 -0.966 3.068) 3.759 3.355 ( -0.342 2.996 -8.805) 9.307 3.700 ( -2.208 6.775 8.466) 11.065 3.948 ( -2.023 4.713 -0.667) 5.172 4.361 ( -8.929 -0.745 7.559) 11.723 4.693 ( -1.315 4.955 -3.288) 6.090 4.836 ( -0.863 2.063 0.336) 2.262 4.985 ( 5.720 -8.741 -9.526) 14.138 5.322 ( 6.373 -7.467 5.599) 11.301 5.369 ( 2.579 -6.795 -1.516) 7.424 6.033 ( 1.882 -9.729 18.426) 20.922 6.458 ( -3.470 4.057 -0.954) 5.423 6.552 ( 0.154 4.399 -0.217) 4.407 8.144 ( -3.434 10.072 -16.350) 19.507 8.535 ( -4.793 7.097 0.861) 8.607 9.097 ( -0.610 -1.517 -17.238) 17.316 9.493 ( 7.393 -2.422 -6.682) 10.256 9.626 ( 1.380 1.096 0.400) 1.807 9.886 ( -5.675 0.592 18.187) 19.061 10.242 ( 3.447 -4.542 0.535) 5.727 10.488 ( 0.760 -8.544 10.064) 13.224 14.024 ( -8.671 4.137 -4.115) 10.451 14.084 ( 3.230 8.674 -10.731) 14.172 14.511 ( -5.282 9.074 11.577) 15.629 14.964 ( 7.742 3.756 18.174) 20.108 15.218 ( -12.927 -4.120 -5.358) 14.587 15.774 ( 11.953 -7.245 -10.028) 17.202 16.281 ( 0.485 -14.534 0.602) 14.555 16.644 ( 8.310 -8.136 10.368) 15.581 17.710 ( -0.978 4.688 -4.788) 6.772 17.881 ( -1.574 0.590 2.046) 2.648 18.203 ( 2.410 -0.546 -6.841) 7.274 18.464 ( -1.359 0.795 4.599) 4.861 18.668 ( -1.080 4.334 -4.577) 6.396 18.830 ( -0.907 0.269 -1.057) 1.419 18.972 ( -0.406 0.519 -2.017) 2.122 19.071 ( -5.549 6.801 2.628) 9.162 ======================= Grid point 142 (85/102) ======================= q-point: (-0.59 -0.21 0.46) 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 3.36e-05 3.36e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.921 ( 7.718 -2.536 -17.875) 19.634 2.247 ( 12.168 -6.334 -11.424) 17.852 2.650 ( 0.924 -0.202 9.993) 10.038 2.669 ( -2.711 -1.695 11.344) 11.786 2.753 ( -1.380 6.394 1.794) 6.783 2.981 ( -5.753 -4.181 8.135) 10.805 3.354 ( -2.528 -0.232 -4.079) 4.804 3.731 ( -5.141 2.223 5.369) 7.759 4.011 ( -2.467 1.106 -2.301) 3.550 4.362 ( 2.089 10.374 6.561) 12.451 4.760 ( -4.864 -1.153 -0.605) 5.035 4.777 ( -3.771 2.221 -0.746) 4.440 4.931 ( 8.274 -3.081 -6.004) 10.677 5.209 ( 2.210 -8.259 -4.019) 9.447 5.477 ( 11.186 -2.946 5.692) 12.892 6.031 ( 8.965 -1.598 18.260) 20.405 6.454 ( -5.468 4.071 -1.298) 6.940 6.554 ( -2.494 -1.046 -0.196) 2.711 8.136 ( -10.941 3.684 -14.816) 18.782 8.577 ( -4.294 4.472 -5.508) 8.293 9.052 ( -1.915 2.149 -9.373) 9.805 9.402 ( -1.616 -7.685 -1.602) 8.015 9.701 ( 0.328 -1.314 1.603) 2.099 9.910 ( 5.464 3.938 1.920) 7.004 10.305 ( 2.963 -3.819 5.912) 7.636 10.422 ( 7.774 0.202 11.501) 13.883 13.849 ( -9.965 2.896 -7.044) 12.542 14.300 ( -2.957 5.570 4.878) 7.973 14.690 ( -4.070 -2.218 0.683) 4.685 14.773 ( -0.079 2.450 -1.922) 3.115 15.336 ( 5.788 5.444 6.526) 10.282 15.758 ( -8.218 -4.119 5.737) 10.835 15.995 ( 13.433 -8.906 -4.029) 16.613 16.805 ( 14.808 -5.985 5.588) 16.921 17.706 ( -4.490 0.922 -4.205) 6.220 17.917 ( 1.239 1.772 0.503) 2.220 18.170 ( -1.550 -2.330 -4.515) 5.313 18.481 ( 0.502 0.941 3.481) 3.641 18.683 ( -4.178 0.970 -4.919) 6.526 18.798 ( -1.434 1.140 -3.509) 3.959 18.962 ( -1.745 1.040 1.211) 2.365 19.090 ( -5.224 4.915 1.769) 7.388 ======================= Grid point 156 (86/102) ======================= q-point: (-0.36 -0.24 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.391 ( 5.200 -7.983 -19.737) 21.916 1.467 ( -4.385 -14.147 -18.849) 23.972 2.771 ( 0.528 1.812 -20.578) 20.664 2.915 ( -1.845 4.139 5.357) 7.017 3.014 ( 2.995 -3.719 11.873) 12.797 3.021 ( -2.092 -4.050 6.292) 7.770 3.427 ( 0.087 9.283 13.401) 16.302 3.939 ( 0.056 3.496 2.410) 4.247 4.019 ( -0.270 2.936 -4.403) 5.299 4.540 ( 0.220 1.970 2.940) 3.546 4.622 ( -0.638 -4.776 6.215) 7.864 4.900 ( 0.819 2.668 2.426) 3.698 5.041 ( -0.728 5.645 6.903) 8.947 5.195 ( 2.520 0.625 8.495) 8.883 5.356 ( -2.095 -9.633 9.990) 14.035 6.277 ( 0.010 -3.196 21.171) 21.411 6.531 ( -1.906 1.578 -2.855) 3.778 6.556 ( 2.029 0.257 -1.932) 2.813 7.954 ( -0.099 6.951 -28.488) 29.324 8.500 ( 1.474 1.606 -12.242) 12.434 8.632 ( -1.548 -9.015 -16.528) 18.890 9.067 ( 0.222 -3.690 -11.292) 11.882 9.960 ( -1.901 8.953 10.195) 13.700 10.153 ( 5.340 -0.076 5.154) 7.422 10.283 ( -3.844 -4.813 10.601) 12.261 10.632 ( 0.368 -2.372 20.426) 20.567 14.071 ( 3.917 13.217 -4.510) 14.504 14.246 ( -6.997 1.461 -4.519) 8.456 14.697 ( 6.715 -3.131 -4.912) 8.890 14.913 ( -4.818 -6.947 -3.482) 9.143 15.462 ( 7.455 8.899 6.398) 13.255 15.702 ( -12.847 4.183 12.905) 18.684 15.967 ( 7.475 -11.108 7.724) 15.457 16.628 ( -0.922 -8.939 12.109) 15.079 17.713 ( 0.143 5.728 -7.996) 9.837 17.866 ( -0.387 -1.437 -2.791) 3.163 17.961 ( 0.192 -5.057 -7.431) 8.990 18.564 ( -0.094 2.198 -1.470) 2.646 18.681 ( -0.075 2.744 -3.120) 4.156 18.746 ( 0.639 -1.695 -3.859) 4.263 18.821 ( -0.360 -2.964 -5.453) 6.216 19.481 ( -0.064 9.170 8.605) 12.575 ======================= Grid point 164 (87/102) ======================= 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 3.36e-05 3.36e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.787 ( -11.551 20.176 -0.000) 23.248 1.926 ( -2.390 18.982 -0.000) 19.132 2.736 ( 5.108 -5.787 0.000) 7.719 2.764 ( 1.544 8.653 -0.000) 8.790 2.896 ( 1.605 -10.536 0.000) 10.657 3.166 ( 8.611 -12.714 0.000) 15.356 3.340 ( -1.191 -9.501 0.000) 9.575 3.504 ( -3.060 -1.237 -0.000) 3.301 3.903 ( -0.094 -0.632 0.000) 0.639 4.580 ( -1.429 3.920 -0.000) 4.172 4.665 ( -6.911 -7.023 0.000) 9.854 4.767 ( 6.350 -3.101 0.000) 7.067 5.286 ( -1.798 0.945 -0.000) 2.031 5.484 ( 9.611 -10.304 0.000) 14.090 5.796 ( -3.010 -9.264 0.000) 9.740 6.219 ( -0.961 6.449 -0.000) 6.520 6.332 ( -1.276 3.708 -0.000) 3.921 6.398 ( -0.311 -11.445 0.000) 11.449 7.819 ( 2.608 12.750 -0.000) 13.014 8.259 ( -7.160 8.356 -0.000) 11.004 8.772 ( 7.304 14.120 -0.000) 15.897 9.069 ( 1.899 7.189 -0.000) 7.435 10.023 ( -0.325 -9.910 0.000) 9.915 10.132 ( -8.703 -5.406 -0.000) 10.246 10.529 ( 4.058 -6.880 0.000) 7.988 10.814 ( 1.362 -12.183 0.000) 12.259 13.951 ( 4.970 -1.696 0.000) 5.251 13.985 ( 4.285 2.276 0.000) 4.852 14.397 ( -10.766 0.782 -0.000) 10.795 14.421 ( -11.069 5.931 -0.000) 12.557 15.683 ( 1.356 -3.115 0.000) 3.398 15.946 ( 15.919 -8.056 0.000) 17.842 16.565 ( 4.447 -10.076 0.000) 11.013 17.003 ( -9.564 -4.046 -0.000) 10.384 17.560 ( -0.202 4.381 -0.000) 4.386 17.855 ( -5.822 3.116 -0.000) 6.604 17.976 ( 5.442 6.544 -0.000) 8.511 18.493 ( -1.869 -0.208 -0.000) 1.881 18.506 ( -0.506 5.424 -0.000) 5.447 18.596 ( 1.598 4.396 -0.000) 4.677 18.875 ( 0.634 0.941 -0.000) 1.135 19.229 ( -0.442 -3.543 0.000) 3.571 ======================= Grid point 165 (88/102) ======================= 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 3.36e-05 3.36e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.021 ( -5.793 18.867 -0.000) 19.736 2.180 ( 0.473 6.027 -0.000) 6.045 2.697 ( -2.152 -10.884 0.000) 11.095 2.727 ( 2.826 -4.470 0.000) 5.288 2.766 ( 7.697 -11.039 0.000) 13.457 3.180 ( 11.071 -6.164 0.000) 12.671 3.289 ( 3.362 3.437 -0.000) 4.808 3.467 ( -7.150 4.773 -0.000) 8.597 3.867 ( -2.336 1.336 -0.000) 2.691 4.337 ( -10.791 -4.081 -0.000) 11.537 4.616 ( -3.293 4.646 -0.000) 5.695 4.802 ( -0.601 0.428 -0.000) 0.738 5.337 ( 8.154 -4.263 0.000) 9.201 5.464 ( -4.909 -12.989 0.000) 13.886 5.505 ( 9.970 -4.444 0.000) 10.916 6.110 ( -0.045 -15.846 0.000) 15.846 6.367 ( -4.010 5.005 -0.000) 6.414 6.406 ( 0.492 9.161 -0.000) 9.174 8.127 ( 1.367 12.110 -0.000) 12.187 8.276 ( -8.284 7.892 -0.000) 11.442 9.218 ( 6.579 12.487 -0.000) 14.114 9.329 ( 7.646 7.790 -0.000) 10.916 9.775 ( -11.109 -8.398 -0.000) 13.926 9.817 ( 1.240 -8.863 0.000) 8.950 10.422 ( 1.096 -7.598 0.000) 7.677 10.575 ( -0.222 -11.093 0.000) 11.095 14.018 ( -7.455 2.649 -0.000) 7.912 14.119 ( 3.165 5.039 -0.000) 5.950 14.232 ( -4.185 4.055 -0.000) 5.828 14.498 ( 5.979 8.464 -0.000) 10.363 15.459 ( -9.963 -7.587 -0.000) 12.523 16.070 ( 9.579 -8.213 0.000) 12.617 16.620 ( -8.077 -12.953 0.000) 15.264 16.633 ( 15.713 -5.667 0.000) 16.703 17.665 ( 0.678 5.193 -0.000) 5.237 17.800 ( -5.073 2.534 -0.000) 5.670 18.225 ( 6.026 4.799 0.000) 7.703 18.429 ( -2.934 -1.628 -0.000) 3.355 18.617 ( -1.775 7.212 -0.000) 7.427 18.709 ( 0.491 4.263 -0.000) 4.291 18.907 ( -0.616 2.350 -0.000) 2.430 19.105 ( -5.201 -2.608 -0.000) 5.818 ======================= Grid point 166 (89/102) ======================= q-point: ( 0.25 0.75 -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 3.36e-05 3.36e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.263 ( 5.098 -0.953 0.000) 5.186 2.282 ( -1.788 11.341 -0.000) 11.481 2.477 ( 5.051 -8.022 0.000) 9.480 2.659 ( -1.885 -3.303 0.000) 3.803 2.702 ( 4.178 -8.204 0.000) 9.206 3.197 ( 6.195 -11.017 0.000) 12.639 3.323 ( -11.008 1.727 -0.000) 11.143 3.527 ( 0.285 9.027 -0.000) 9.031 3.997 ( 4.507 11.334 -0.000) 12.197 4.085 ( -7.063 -2.048 -0.000) 7.354 4.652 ( -3.344 5.601 -0.000) 6.523 4.781 ( -4.476 2.099 -0.000) 4.943 5.137 ( -0.982 -9.701 0.000) 9.751 5.430 ( 11.673 -4.728 0.000) 12.594 5.739 ( 13.079 1.542 0.000) 13.170 5.753 ( -0.115 -17.131 0.000) 17.131 6.374 ( -5.381 4.920 -0.000) 7.291 6.534 ( -1.696 3.366 -0.000) 3.769 8.210 ( -11.002 4.784 -0.000) 11.997 8.388 ( -1.251 12.686 -0.000) 12.747 9.334 ( -11.913 -9.633 -0.000) 15.321 9.388 ( -3.384 -0.938 -0.000) 3.511 9.664 ( 8.366 5.379 0.000) 9.946 9.871 ( 10.535 3.327 0.000) 11.048 10.329 ( 4.637 -4.376 0.000) 6.376 10.372 ( 0.335 -7.973 0.000) 7.980 13.901 ( -7.454 2.941 -0.000) 8.013 14.055 ( -8.665 3.874 -0.000) 9.492 14.592 ( 12.131 10.090 0.000) 15.779 14.908 ( 11.757 10.592 0.000) 15.824 15.063 ( -9.890 -8.512 -0.000) 13.049 15.833 ( -14.763 -8.625 -0.000) 17.098 16.338 ( 11.656 -15.269 0.000) 19.210 16.870 ( 15.440 -4.752 0.000) 16.154 17.740 ( -4.391 1.026 -0.000) 4.510 17.797 ( 0.656 5.723 -0.000) 5.761 18.295 ( -4.609 -3.475 -0.000) 5.772 18.407 ( 4.398 1.974 0.000) 4.820 18.697 ( -3.107 4.376 -0.000) 5.367 18.796 ( -0.169 3.752 -0.000) 3.756 18.908 ( -8.730 -2.032 -0.000) 8.964 18.977 ( -0.272 5.819 -0.000) 5.825 ======================= Grid point 168 (90/102) ======================= 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 3.36e-05 3.36e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.302 ( -6.866 -4.318 -0.000) 8.111 2.347 ( -7.377 -6.205 -0.000) 9.640 2.483 ( 4.161 4.192 -0.000) 5.907 2.564 ( 4.121 1.014 0.000) 4.244 2.756 ( 7.243 7.399 -0.000) 10.354 3.031 ( 3.273 -12.648 0.000) 13.065 3.228 ( 1.861 -0.408 0.000) 1.905 3.572 ( -4.963 1.663 -0.000) 5.235 3.947 ( -3.475 -0.876 -0.000) 3.584 4.424 ( 7.471 13.330 -0.000) 15.281 4.685 ( -0.882 1.049 -0.000) 1.371 4.694 ( -5.384 0.034 -0.000) 5.384 5.129 ( 7.052 3.519 0.000) 7.881 5.439 ( 0.480 -12.192 0.000) 12.202 5.625 ( 12.058 -2.053 0.000) 12.231 6.061 ( 13.158 2.614 0.000) 13.415 6.336 ( -6.440 2.948 -0.000) 7.083 6.488 ( -3.334 -1.750 -0.000) 3.765 8.032 ( -12.504 2.512 -0.000) 12.754 8.518 ( -6.747 3.431 -0.000) 7.570 8.937 ( -11.944 -1.253 -0.000) 12.010 9.225 ( -6.064 -2.724 -0.000) 6.647 9.853 ( 7.442 -0.998 0.000) 7.508 10.162 ( 9.877 -3.552 0.000) 10.496 10.294 ( 2.812 2.163 0.000) 3.547 10.502 ( 11.836 2.648 0.000) 12.129 13.863 ( -2.911 4.087 -0.000) 5.017 13.982 ( -6.356 4.431 -0.000) 7.748 14.692 ( -5.081 -10.974 0.000) 12.094 14.803 ( -0.146 -10.932 0.000) 10.933 15.420 ( 10.305 15.047 -0.000) 18.237 15.525 ( -4.642 8.232 -0.000) 9.451 16.352 ( 12.748 -7.980 0.000) 15.040 17.027 ( 10.578 -7.006 0.000) 12.687 17.657 ( -4.359 -0.137 -0.000) 4.362 17.905 ( -1.183 4.356 -0.000) 4.514 18.106 ( -5.557 -3.943 -0.000) 6.814 18.490 ( 1.913 -0.079 0.000) 1.914 18.671 ( -4.611 1.413 -0.000) 4.823 18.678 ( -8.883 -1.467 -0.000) 9.003 18.857 ( -0.702 2.720 -0.000) 2.809 19.118 ( 2.117 4.812 -0.000) 5.257 ======================= Grid point 181 (91/102) ======================= q-point: (-0.53 -0.28 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.974 ( 6.805 -10.527 -17.841) 21.805 2.123 ( -4.728 -14.736 -12.416) 19.841 2.578 ( -2.701 3.760 8.494) 9.674 2.659 ( -3.033 5.154 7.727) 9.771 2.810 ( -0.179 -1.037 11.141) 11.191 3.015 ( 6.215 4.069 7.839) 10.800 3.354 ( 0.245 3.731 -7.704) 8.564 3.740 ( -1.128 6.652 5.053) 8.429 3.994 ( -1.989 3.998 0.014) 4.465 4.571 ( -4.824 0.022 0.329) 4.835 4.628 ( 4.279 -5.426 2.457) 7.334 4.774 ( 0.399 5.599 -0.142) 5.615 4.991 ( -0.666 -3.721 -9.873) 10.572 5.135 ( 5.613 -3.992 0.606) 6.914 5.414 ( -3.213 -11.093 6.767) 13.385 6.015 ( -0.021 -11.139 18.554) 21.641 6.513 ( -1.430 3.875 -0.898) 4.227 6.527 ( 1.623 4.378 -0.521) 4.698 8.179 ( 0.186 12.442 -16.120) 20.364 8.605 ( -1.400 6.049 -4.729) 7.805 9.113 ( 0.489 -0.866 -12.359) 12.399 9.337 ( 3.961 -0.258 -5.018) 6.398 9.647 ( -2.650 1.586 2.581) 4.025 9.971 ( -0.275 -2.138 10.742) 10.956 10.215 ( -2.194 -5.382 2.695) 6.407 10.460 ( 1.969 -9.531 11.086) 14.752 13.938 ( 5.495 11.146 -9.505) 15.646 14.284 ( -9.083 3.113 -2.465) 9.913 14.575 ( -1.304 7.348 6.730) 10.049 14.874 ( 1.782 3.083 16.078) 16.468 15.484 ( 3.588 -7.354 -9.093) 12.233 15.529 ( -6.706 -1.813 0.126) 6.948 16.102 ( 12.603 -9.270 -0.623) 15.657 16.665 ( -6.554 -14.720 9.880) 18.902 17.717 ( 0.187 5.377 -4.343) 6.914 17.921 ( -1.477 -0.498 -0.379) 1.604 18.156 ( 1.277 0.612 -5.111) 5.303 18.486 ( -0.486 0.043 4.132) 4.161 18.684 ( -0.511 4.710 -5.181) 7.021 18.827 ( 1.097 0.654 -1.761) 2.175 18.976 ( 0.176 0.353 -0.540) 0.668 19.138 ( -0.518 6.595 2.410) 7.041 ======================= Grid point 182 (92/102) ======================= q-point: (-0.53 -0.28 0.40) 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 3.36e-05 3.36e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.816 ( 2.063 -7.197 -18.653) 20.099 1.976 ( 12.322 -8.592 -17.305) 22.915 2.586 ( 2.362 0.319 18.105) 18.261 2.667 ( 2.438 -4.708 15.216) 16.113 2.835 ( -4.901 7.861 2.213) 9.525 3.122 ( -5.302 1.471 8.243) 9.910 3.412 ( -2.359 2.095 -16.609) 16.906 3.828 ( -3.564 4.383 5.720) 8.039 4.078 ( -3.424 6.028 -5.516) 8.859 4.365 ( -3.448 2.583 9.095) 10.064 4.734 ( 9.472 -7.067 -9.690) 15.282 4.846 ( -3.344 2.519 4.327) 6.021 4.882 ( -4.468 1.145 -1.590) 4.879 5.171 ( 2.028 -6.330 6.413) 9.236 5.255 ( 8.911 -4.271 0.171) 9.883 5.871 ( 5.674 -5.453 23.133) 24.435 6.535 ( -2.364 3.168 -1.247) 4.145 6.591 ( -0.832 -0.241 -0.503) 1.001 8.352 ( -8.870 8.892 -18.886) 22.681 8.656 ( -3.327 4.217 -4.754) 7.173 9.040 ( 2.544 -3.070 -19.566) 19.968 9.362 ( 4.189 -6.514 -11.066) 13.507 9.721 ( -1.183 4.515 8.032) 9.290 9.906 ( -4.730 1.542 14.580) 15.406 10.196 ( 7.023 -0.474 5.183) 8.741 10.310 ( 3.119 -7.875 13.386) 15.840 14.099 ( -13.210 4.059 -6.358) 15.212 14.296 ( 3.319 9.010 -6.065) 11.357 14.719 ( -1.140 9.515 10.851) 14.476 14.859 ( -3.373 -9.247 -1.750) 9.998 15.284 ( -3.383 5.866 7.676) 10.236 15.682 ( 14.108 -0.966 -4.419) 14.815 15.938 ( -5.259 -15.770 2.603) 16.827 16.488 ( 13.553 -6.974 10.550) 18.537 17.797 ( -3.723 3.091 -4.705) 6.749 17.895 ( 0.460 1.000 -0.104) 1.105 18.164 ( 1.730 -2.577 -8.437) 8.990 18.485 ( -0.683 0.971 6.156) 6.269 18.750 ( -2.110 3.171 -5.571) 6.749 18.824 ( -1.069 -0.496 -3.468) 3.663 18.958 ( 0.887 -0.766 -5.277) 5.406 19.227 ( -5.862 6.120 8.477) 11.986 ======================= Grid point 197 (93/102) ======================= q-point: (-0.30 -0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-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| 1.305 ( 0.000 0.000 -20.670) 20.670 1.305 ( 0.000 0.000 -20.670) 20.670 2.789 ( 0.000 0.000 -39.383) 39.383 2.961 ( -0.000 -0.000 18.827) 18.827 2.961 ( -0.000 -0.000 18.827) 18.827 2.981 ( -0.000 -0.000 2.494) 2.494 3.538 ( -0.000 -0.000 13.005) 13.005 3.975 ( -0.000 -0.000 1.987) 1.987 4.060 ( 0.000 0.000 -6.064) 6.064 4.563 ( -0.000 -0.000 7.009) 7.009 4.563 ( -0.000 -0.000 7.009) 7.009 4.933 ( -0.000 -0.000 0.619) 0.619 5.149 ( -0.000 -0.000 10.230) 10.230 5.201 ( -0.000 -0.000 9.012) 9.012 5.201 ( -0.000 -0.000 9.012) 9.012 6.243 ( -0.000 -0.000 23.786) 23.786 6.549 ( 0.000 0.000 -3.033) 3.033 6.549 ( 0.000 0.000 -3.033) 3.033 8.047 ( 0.000 0.000 -35.355) 35.355 8.517 ( 0.000 0.000 -13.066) 13.066 8.517 ( 0.000 0.000 -13.066) 13.066 9.027 ( 0.000 0.000 -11.560) 11.560 10.136 ( -0.000 -0.000 15.264) 15.264 10.150 ( -0.000 -0.000 4.517) 4.517 10.150 ( -0.000 -0.000 4.517) 4.517 10.610 ( -0.000 -0.000 23.797) 23.797 14.262 ( 0.000 0.000 -4.947) 4.947 14.262 ( 0.000 0.000 -4.947) 4.947 14.601 ( 0.000 0.000 -9.160) 9.160 14.849 ( -0.000 -0.000 0.336) 0.336 15.655 ( 0.000 0.000 -0.270) 0.270 15.751 ( -0.000 -0.000 13.744) 13.744 15.751 ( -0.000 -0.000 13.744) 13.744 16.527 ( -0.000 -0.000 14.160) 14.160 17.830 ( 0.000 0.000 -13.143) 13.143 17.850 ( 0.000 0.000 -3.261) 3.261 17.850 ( 0.000 0.000 -3.261) 3.261 18.592 ( 0.000 0.000 -0.147) 0.147 18.722 ( 0.000 0.000 -6.117) 6.117 18.722 ( 0.000 0.000 -6.117) 6.117 18.779 ( 0.000 0.000 -2.664) 2.664 19.583 ( -0.000 -0.000 10.251) 10.251 ======================= Grid point 206 (94/102) ======================= q-point: ( 0.31 -0.31 0.31) 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 3.36e-05 3.36e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.175 ( -7.625 15.646 -0.000) 17.405 2.223 ( -4.402 7.815 -0.000) 8.970 2.614 ( 7.018 -7.362 0.000) 10.171 2.624 ( 4.855 -9.246 0.000) 10.443 2.809 ( -7.983 -7.643 -0.000) 11.052 2.951 ( 10.511 -5.662 0.000) 11.939 3.238 ( 1.403 1.387 0.000) 1.973 3.564 ( -2.379 6.151 -0.000) 6.595 3.917 ( -2.041 1.955 -0.000) 2.826 4.555 ( -7.572 -2.703 -0.000) 8.041 4.672 ( -2.021 4.826 -0.000) 5.232 4.711 ( 8.045 -3.359 0.000) 8.718 5.269 ( -1.041 -4.639 0.000) 4.755 5.291 ( 8.414 -5.410 0.000) 10.004 5.561 ( -4.046 -12.979 0.000) 13.595 6.100 ( 1.093 -15.126 0.000) 15.165 6.385 ( 1.625 8.368 -0.000) 8.524 6.437 ( -2.897 4.443 -0.000) 5.304 8.086 ( 2.421 12.957 -0.000) 13.181 8.448 ( -7.534 9.452 -0.000) 12.088 9.048 ( 8.836 12.086 -0.000) 14.972 9.220 ( 2.517 7.226 -0.000) 7.652 9.821 ( -1.373 -9.118 0.000) 9.221 9.997 ( -9.842 -7.611 -0.000) 12.441 10.377 ( 3.402 -7.462 0.000) 8.201 10.556 ( 2.013 -12.290 0.000) 12.454 13.975 ( 6.651 4.300 0.000) 7.920 14.071 ( 2.840 5.893 -0.000) 6.541 14.445 ( -11.980 3.737 -0.000) 12.549 14.545 ( -10.398 5.738 -0.000) 11.876 15.614 ( -2.719 -3.501 0.000) 4.433 15.764 ( 16.943 -9.230 0.000) 19.294 16.348 ( 8.849 -10.412 0.000) 13.664 16.841 ( -10.619 -11.484 0.000) 15.641 17.656 ( 0.139 4.853 -0.000) 4.855 17.906 ( -4.261 1.648 -0.000) 4.568 18.109 ( 4.389 5.995 -0.000) 7.430 18.475 ( -1.440 -1.582 0.000) 2.139 18.649 ( -1.365 7.947 -0.000) 8.063 18.695 ( 0.892 4.891 -0.000) 4.971 18.900 ( 1.254 1.570 -0.000) 2.009 19.166 ( -0.369 -2.396 0.000) 2.424 ======================= Grid point 207 (95/102) ======================= q-point: ( 0.31 0.69 -0.56) 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 3.36e-05 3.36e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.204 ( 0.294 -2.147 0.000) 2.167 2.327 ( 0.347 4.938 -0.000) 4.951 2.448 ( -3.260 -11.331 0.000) 11.790 2.587 ( 7.785 -8.645 0.000) 11.633 2.606 ( 1.857 1.271 0.000) 2.250 3.087 ( 5.059 -2.735 0.000) 5.751 3.479 ( 3.455 12.359 -0.000) 12.833 3.563 ( -9.674 4.039 -0.000) 10.484 3.958 ( -0.380 7.590 -0.000) 7.600 4.275 ( -11.383 -2.526 -0.000) 11.660 4.720 ( -3.107 5.274 -0.000) 6.121 4.819 ( 2.760 1.207 0.000) 3.012 5.187 ( -3.408 -13.233 0.000) 13.665 5.203 ( 7.904 -7.304 0.000) 10.762 5.461 ( 13.161 -0.703 0.000) 13.180 5.757 ( -0.413 -17.289 0.000) 17.294 6.467 ( -3.404 4.449 -0.000) 5.602 6.553 ( -0.006 4.454 -0.000) 4.454 8.395 ( 0.507 13.645 -0.000) 13.654 8.441 ( -10.838 7.533 -0.000) 13.199 9.428 ( 1.684 6.708 -0.000) 6.917 9.473 ( 5.414 4.280 0.000) 6.901 9.603 ( -9.595 -6.646 -0.000) 11.672 9.664 ( 6.841 -4.836 0.000) 8.378 10.261 ( 2.202 -7.357 0.000) 7.680 10.354 ( 1.499 -9.909 0.000) 10.022 14.094 ( -9.816 4.522 -0.000) 10.808 14.233 ( -4.341 5.346 -0.000) 6.887 14.387 ( 3.542 10.469 -0.000) 11.052 14.698 ( 7.416 10.254 -0.000) 12.655 15.287 ( -11.509 -8.308 -0.000) 14.194 15.895 ( 11.744 -7.921 0.000) 14.165 16.291 ( -10.094 -17.967 0.000) 20.608 16.506 ( 18.575 -6.571 0.000) 19.703 17.778 ( 0.951 5.542 -0.000) 5.623 17.839 ( -4.865 1.214 -0.000) 5.014 18.307 ( 4.843 3.149 0.000) 5.777 18.379 ( -3.246 -2.987 -0.000) 4.411 18.757 ( -2.485 5.255 -0.000) 5.813 18.797 ( 0.081 3.806 -0.000) 3.807 18.979 ( 0.301 4.745 -0.000) 4.754 19.064 ( -5.711 -1.237 -0.000) 5.843 ======================= Grid point 209 (96/102) ======================= q-point: ( 0.31 0.69 -0.44) 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 3.36e-05 3.36e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.249 ( 6.139 0.270 0.000) 6.145 2.336 ( 5.177 -0.491 0.000) 5.200 2.375 ( 5.590 -5.893 0.000) 8.123 2.580 ( 2.837 -4.001 0.000) 4.904 2.727 ( -2.337 9.833 -0.000) 10.107 2.954 ( -0.583 -11.888 0.000) 11.902 3.361 ( -12.758 2.063 -0.000) 12.924 3.676 ( -3.617 4.306 -0.000) 5.623 4.042 ( -5.947 -2.274 -0.000) 6.367 4.287 ( 5.723 15.651 -0.000) 16.665 4.722 ( -2.604 -1.974 -0.000) 3.268 4.803 ( -4.767 -0.119 -0.000) 4.769 5.014 ( 3.865 0.436 0.000) 3.889 5.340 ( 14.780 -3.812 0.000) 15.264 5.421 ( 0.752 -13.589 0.000) 13.610 5.764 ( 14.946 0.733 0.000) 14.964 6.467 ( -5.376 3.882 -0.000) 6.632 6.555 ( -2.739 -0.830 -0.000) 2.862 8.303 ( -13.300 3.928 -0.000) 13.868 8.632 ( -3.828 8.315 -0.000) 9.154 9.178 ( -11.076 -3.377 -0.000) 11.579 9.349 ( -5.927 -1.278 -0.000) 6.064 9.715 ( 5.824 -0.768 0.000) 5.874 9.922 ( 12.736 -0.658 0.000) 12.753 10.239 ( 2.786 -3.755 0.000) 4.676 10.280 ( 9.041 -0.024 0.000) 9.041 13.988 ( -8.802 5.375 -0.000) 10.313 14.149 ( -9.288 4.791 -0.000) 10.451 14.729 ( 5.960 0.918 0.000) 6.030 14.807 ( -5.343 -11.855 0.000) 13.003 15.225 ( 7.459 15.603 -0.000) 17.295 15.698 ( -10.776 -4.426 -0.000) 11.650 16.065 ( 14.610 -7.977 0.000) 16.646 16.737 ( 16.768 -7.983 0.000) 18.571 17.754 ( -4.871 0.392 -0.000) 4.886 17.905 ( 0.789 3.919 -0.000) 3.998 18.224 ( -5.286 -2.672 -0.000) 5.923 18.434 ( 3.416 0.540 0.000) 3.459 18.762 ( -3.873 2.027 -0.000) 4.371 18.834 ( -3.122 -0.821 -0.000) 3.228 18.907 ( -6.461 2.366 -0.000) 6.880 19.091 ( 0.602 4.298 -0.000) 4.340 ======================= Grid point 224 (97/102) ======================= q-point: (-0.46 -0.34 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.787 ( 4.501 -6.600 -20.056) 21.589 1.839 ( -4.089 -10.956 -18.396) 21.798 2.582 ( -2.156 -1.421 17.611) 17.799 2.611 ( 2.183 -4.265 19.764) 20.337 2.911 ( -1.132 5.291 -0.248) 5.417 3.161 ( 1.265 7.467 10.502) 12.948 3.436 ( 0.089 3.458 -20.044) 20.340 3.870 ( -0.251 4.756 4.629) 6.642 4.124 ( -0.870 8.505 -4.530) 9.676 4.503 ( 1.516 -5.592 4.610) 7.404 4.535 ( -1.371 -4.231 -3.293) 5.534 4.889 ( -0.709 4.732 0.964) 4.881 4.941 ( 1.728 -0.472 0.775) 1.952 5.085 ( 0.753 -1.128 2.832) 3.140 5.199 ( -1.138 -8.984 4.555) 10.137 5.812 ( -0.096 -7.559 24.407) 25.551 6.569 ( -1.312 1.868 -1.117) 2.541 6.584 ( 1.408 0.974 -0.885) 1.927 8.457 ( -0.063 13.983 -19.348) 23.872 8.703 ( -0.171 3.143 -7.340) 7.987 8.997 ( -0.027 -9.551 -21.183) 23.237 9.296 ( 0.738 -2.218 -11.302) 11.541 9.748 ( -1.096 6.359 10.738) 12.527 9.980 ( 2.890 2.634 16.404) 16.864 10.118 ( -4.082 -3.797 4.004) 6.864 10.259 ( 1.803 -9.493 13.861) 16.897 14.197 ( 5.129 12.562 -7.807) 15.655 14.343 ( -7.008 2.259 -4.397) 8.576 14.715 ( -0.320 4.744 1.767) 5.072 14.875 ( 2.225 -3.109 7.162) 8.118 15.414 ( 7.993 1.866 -0.462) 8.221 15.504 ( -13.312 -0.679 6.583) 14.866 15.901 ( 8.029 -10.112 -2.348) 13.124 16.369 ( -2.767 -11.907 13.399) 18.138 17.831 ( 0.328 5.199 -3.667) 6.371 17.907 ( -0.629 -0.664 -1.331) 1.615 18.132 ( 0.301 -2.550 -9.503) 9.844 18.496 ( -0.069 0.696 6.691) 6.727 18.777 ( -0.502 3.903 -5.686) 6.915 18.830 ( 0.688 -0.168 -3.426) 3.499 18.948 ( -0.092 -1.949 -6.646) 6.926 19.293 ( -0.063 6.337 9.800) 11.670 ======================= Grid point 248 (98/102) ======================= q-point: ( 0.38 0.62 -0.62) 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 3.36e-05 3.36e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.250 ( -4.511 -3.431 -0.000) 5.667 2.282 ( 2.625 -5.282 0.000) 5.898 2.413 ( 7.091 -10.319 0.000) 12.521 2.508 ( -2.563 -9.798 0.000) 10.128 2.715 ( -10.292 8.394 -0.000) 13.281 2.942 ( 9.117 2.985 0.000) 9.593 3.411 ( 2.786 13.307 -0.000) 13.596 3.693 ( -2.710 5.216 -0.000) 5.878 3.991 ( -2.347 5.514 -0.000) 5.993 4.539 ( -12.080 -0.147 -0.000) 12.081 4.618 ( 14.076 -4.681 0.000) 14.834 4.777 ( -2.184 5.104 -0.000) 5.552 5.133 ( 4.868 -5.183 0.000) 7.110 5.249 ( 1.180 -1.210 0.000) 1.691 5.264 ( -3.696 -15.155 0.000) 15.599 5.767 ( -0.346 -16.375 0.000) 16.379 6.522 ( -2.043 3.523 -0.000) 4.072 6.531 ( 2.123 5.073 -0.000) 5.499 8.367 ( 2.183 13.967 -0.000) 14.137 8.638 ( -6.753 8.233 -0.000) 10.648 9.266 ( 9.994 8.459 0.000) 13.093 9.367 ( 3.236 6.735 -0.000) 7.472 9.658 ( -3.427 -6.069 0.000) 6.969 9.812 ( -8.782 -9.979 0.000) 13.292 10.224 ( 1.292 -6.942 0.000) 7.061 10.311 ( 2.289 -10.820 0.000) 11.059 14.125 ( 7.627 9.499 -0.000) 12.182 14.218 ( -0.125 7.671 -0.000) 7.672 14.551 ( -12.052 6.402 -0.000) 13.647 14.657 ( -3.955 4.899 -0.000) 6.297 15.534 ( -11.359 -4.236 -0.000) 12.124 15.571 ( 16.937 -8.807 0.000) 19.090 16.144 ( 13.951 -8.673 0.000) 16.427 16.535 ( -11.231 -17.150 0.000) 20.500 17.762 ( 0.551 5.233 -0.000) 5.262 17.924 ( -2.385 0.170 -0.000) 2.391 18.221 ( 2.697 4.568 -0.000) 5.305 18.426 ( -1.265 -2.945 0.000) 3.206 18.790 ( 0.752 3.891 -0.000) 3.963 18.802 ( -1.878 5.300 -0.000) 5.623 18.957 ( 1.850 4.573 -0.000) 4.932 19.132 ( -0.634 -0.820 0.000) 1.037 ======================= Grid point 250 (99/102) ======================= 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 3.36e-05 3.36e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.154 ( 2.442 -1.688 0.000) 2.968 2.226 ( 4.408 -5.956 0.000) 7.410 2.276 ( 3.231 -6.044 0.000) 6.854 2.403 ( 10.476 -8.080 0.000) 13.230 2.821 ( -6.023 12.401 -0.000) 13.786 3.034 ( -3.457 -2.998 -0.000) 4.576 3.635 ( -11.026 2.895 -0.000) 11.400 3.709 ( 0.185 7.860 -0.000) 7.862 4.189 ( 3.252 14.243 -0.000) 14.610 4.216 ( -11.151 -3.069 -0.000) 11.566 4.787 ( -3.303 -4.184 0.000) 5.331 4.844 ( 5.063 0.892 0.000) 5.141 4.967 ( 0.657 -2.365 0.000) 2.454 5.066 ( 6.871 -5.385 0.000) 8.730 5.419 ( -0.571 -14.145 0.000) 14.156 5.452 ( 14.318 -0.395 0.000) 14.324 6.547 ( -2.373 3.096 -0.000) 3.901 6.595 ( -0.975 0.053 -0.000) 0.977 8.578 ( -12.440 5.261 -0.000) 13.507 8.675 ( -0.462 11.693 -0.000) 11.702 9.393 ( -8.928 -6.130 -0.000) 10.829 9.473 ( -5.837 -0.491 -0.000) 5.858 9.608 ( 4.121 1.730 0.000) 4.470 9.641 ( 13.736 0.584 0.000) 13.748 10.138 ( 4.450 -3.778 0.000) 5.837 10.175 ( 3.173 -6.653 0.000) 7.371 14.204 ( -10.699 5.870 -0.000) 12.203 14.338 ( -6.762 4.271 -0.000) 7.998 14.612 ( 3.024 9.320 -0.000) 9.799 14.845 ( 3.010 -0.323 0.000) 3.027 15.193 ( -6.288 3.493 -0.000) 7.193 15.744 ( 15.569 -9.204 0.000) 18.086 15.939 ( -11.353 -10.668 -0.000) 15.578 16.354 ( 18.957 -8.097 0.000) 20.613 17.855 ( -4.528 0.481 -0.000) 4.554 17.884 ( 1.058 4.047 -0.000) 4.183 18.315 ( -3.330 -2.636 -0.000) 4.247 18.355 ( 3.790 1.337 0.000) 4.019 18.827 ( -2.331 1.873 -0.000) 2.990 18.854 ( -0.148 1.414 -0.000) 1.421 19.057 ( -5.969 0.533 -0.000) 5.993 19.085 ( 0.228 4.360 -0.000) 4.366 ======================= Grid point 267 (100/102) ======================= q-point: (-0.40 -0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.716 ( 0.000 0.000 -20.697) 20.697 1.716 ( 0.000 0.000 -20.697) 20.697 2.563 ( -0.000 -0.000 20.815) 20.815 2.563 ( -0.000 -0.000 20.815) 20.815 2.968 ( 0.000 0.000 -1.587) 1.587 3.249 ( -0.000 -0.000 9.913) 9.913 3.477 ( 0.000 0.000 -22.828) 22.828 3.920 ( -0.000 -0.000 3.811) 3.811 4.274 ( 0.000 0.000 -15.557) 15.557 4.436 ( -0.000 -0.000 5.055) 5.055 4.436 ( -0.000 -0.000 5.055) 5.055 4.923 ( -0.000 -0.000 12.548) 12.548 4.983 ( 0.000 0.000 -6.545) 6.545 5.075 ( -0.000 -0.000 3.893) 3.893 5.075 ( -0.000 -0.000 3.893) 3.893 5.728 ( -0.000 -0.000 26.861) 26.861 6.589 ( 0.000 0.000 -1.207) 1.207 6.589 ( 0.000 0.000 -1.207) 1.207 8.735 ( 0.000 0.000 -8.136) 8.136 8.735 ( 0.000 0.000 -8.136) 8.136 8.763 ( 0.000 0.000 -35.750) 35.750 9.271 ( 0.000 0.000 -12.722) 12.722 9.834 ( -0.000 -0.000 14.719) 14.719 10.072 ( -0.000 -0.000 3.039) 3.039 10.072 ( -0.000 -0.000 3.039) 3.039 10.086 ( -0.000 -0.000 28.628) 28.628 14.368 ( 0.000 0.000 -5.074) 5.074 14.368 ( 0.000 0.000 -5.074) 5.074 14.735 ( 0.000 0.000 -4.409) 4.409 14.831 ( -0.000 -0.000 1.415) 1.415 15.497 ( -0.000 -0.000 10.574) 10.574 15.497 ( -0.000 -0.000 10.574) 10.574 15.738 ( 0.000 0.000 -8.016) 8.016 16.236 ( -0.000 -0.000 14.737) 14.737 17.900 ( 0.000 0.000 -1.656) 1.656 17.900 ( 0.000 0.000 -1.656) 1.656 18.090 ( 0.000 0.000 -12.611) 12.611 18.505 ( -0.000 -0.000 7.452) 7.452 18.827 ( 0.000 0.000 -4.004) 4.004 18.827 ( 0.000 0.000 -4.004) 4.004 18.919 ( 0.000 0.000 -9.693) 9.693 19.364 ( -0.000 -0.000 11.536) 11.536 ======================= Grid point 292 (101/102) ======================= q-point: ( 0.44 0.56 -0.56) 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 3.36e-05 3.36e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.152 ( -2.040 -4.708 0.000) 5.131 2.156 ( 1.982 -5.130 0.000) 5.500 2.238 ( 3.771 -5.721 0.000) 6.852 2.278 ( -3.373 -9.120 0.000) 9.724 2.947 ( -5.406 9.736 -0.000) 11.136 3.018 ( 5.501 3.371 0.000) 6.452 3.685 ( 1.883 10.544 -0.000) 10.711 3.772 ( -1.880 2.475 -0.000) 3.108 4.166 ( -1.073 11.451 -0.000) 11.501 4.453 ( -1.882 -5.763 0.000) 6.063 4.609 ( 3.959 1.757 0.000) 4.331 4.841 ( -1.440 -5.242 0.000) 5.436 4.985 ( -2.370 -4.889 0.000) 5.433 5.059 ( 2.437 -2.119 0.000) 3.230 5.237 ( 1.110 -0.009 0.000) 1.110 5.438 ( -0.996 -14.382 0.000) 14.416 6.580 ( -1.102 1.963 -0.000) 2.251 6.593 ( 1.178 1.170 0.000) 1.660 8.656 ( 2.278 12.775 -0.000) 12.976 8.774 ( -4.055 4.447 -0.000) 6.019 9.392 ( 7.742 3.579 0.000) 8.529 9.480 ( 0.796 2.333 -0.000) 2.465 9.582 ( -3.937 -1.223 -0.000) 4.123 9.604 ( -3.753 -7.788 0.000) 8.645 10.097 ( -0.706 -4.938 0.000) 4.988 10.119 ( 1.622 -7.090 0.000) 7.273 14.329 ( 5.440 8.570 -0.000) 10.151 14.365 ( -3.137 5.643 -0.000) 6.456 14.703 ( -9.222 7.365 -0.000) 11.803 14.749 ( 4.870 3.797 0.000) 6.175 15.421 ( 14.728 -4.823 0.000) 15.497 15.438 ( -15.458 -4.517 -0.000) 16.105 16.003 ( 12.758 -4.618 0.000) 13.568 16.165 ( -10.010 -16.666 0.000) 19.441 17.866 ( 0.651 4.252 -0.000) 4.301 17.920 ( -0.998 -0.332 -0.000) 1.052 18.296 ( 1.212 2.516 -0.000) 2.793 18.360 ( -0.921 -3.034 0.000) 3.171 18.850 ( 0.533 1.839 -0.000) 1.915 18.859 ( -0.729 1.068 -0.000) 1.294 19.074 ( 0.799 5.169 -0.000) 5.231 19.128 ( -0.593 0.249 -0.000) 0.643 ======================= Grid point 336 (102/102) ======================= 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 3.36e-05 3.36e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.096 ( -0.000 -0.000 0.000) 0.000 2.096 ( 0.000 -0.000 0.000) 0.000 2.179 ( 0.000 0.000 0.000) 0.000 2.179 ( 0.000 0.000 0.000) 0.000 3.056 ( 0.000 -0.000 0.000) 0.000 3.056 ( 0.000 0.000 0.000) 0.000 3.798 ( -0.000 -0.000 0.000) 0.000 3.798 ( 0.000 -0.000 0.000) 0.000 4.383 ( -0.000 -0.000 0.000) 0.000 4.383 ( 0.000 0.000 0.000) 0.000 4.631 ( 0.000 -0.000 0.000) 0.000 4.631 ( 0.000 -0.000 0.000) 0.000 5.038 ( 0.000 -0.000 0.000) 0.000 5.038 ( 0.000 -0.000 0.000) 0.000 5.240 ( 0.000 -0.000 0.000) 0.000 5.240 ( 0.000 -0.000 0.000) 0.000 6.601 ( 0.000 -0.000 0.000) 0.000 6.601 ( 0.000 -0.000 0.000) 0.000 8.819 ( 0.000 0.000 0.000) 0.000 8.819 ( 0.000 -0.000 0.000) 0.000 9.426 ( 0.000 -0.000 0.000) 0.000 9.426 ( 0.000 0.000 0.000) 0.000 9.578 ( 0.000 0.000 0.000) 0.000 9.578 ( 0.000 -0.000 0.000) 0.000 10.040 ( 0.000 0.000 0.000) 0.000 10.040 ( 0.000 -0.000 0.000) 0.000 14.428 ( 0.000 0.000 0.000) 0.000 14.428 ( -0.000 0.000 0.000) 0.000 14.795 ( 0.000 -0.000 0.000) 0.000 14.795 ( 0.000 -0.000 0.000) 0.000 15.381 ( -0.000 0.000 0.000) 0.000 15.381 ( 0.000 0.000 0.000) 0.000 15.955 ( 0.000 0.000 0.000) 0.000 15.955 ( 0.000 0.000 0.000) 0.000 17.916 ( 0.000 -0.000 0.000) 0.000 17.916 ( 0.000 -0.000 0.000) 0.000 18.323 ( 0.000 -0.000 0.000) 0.000 18.323 ( 0.000 -0.000 0.000) 0.000 18.868 ( 0.000 -0.000 0.000) 0.000 18.868 ( 0.000 -0.000 0.000) 0.000 19.133 ( 0.000 -0.000 0.000) 0.000 19.133 ( 0.000 -0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/26880 10.0 4933.275 4933.275 7651.865 -0.000 -0.000 0.000 3/26880 20.0 1203.234 1203.234 1247.577 -0.000 -0.000 0.000 3/26880 30.0 451.483 451.483 441.372 -0.000 -0.000 0.000 3/26880 40.0 227.388 227.388 217.301 -0.000 -0.000 0.000 3/26880 50.0 137.214 137.214 130.363 -0.000 -0.000 0.000 3/26880 60.0 93.233 93.233 88.671 -0.000 -0.000 0.000 3/26880 70.0 68.702 68.702 65.567 -0.000 -0.000 0.000 3/26880 80.0 53.611 53.611 51.379 -0.000 -0.000 0.000 3/26880 90.0 43.616 43.616 41.979 -0.000 -0.000 0.000 3/26880 100.0 36.607 36.607 35.378 -0.000 -0.000 0.000 3/26880 110.0 31.468 31.468 30.529 -0.000 -0.000 0.000 3/26880 120.0 27.563 27.563 26.835 -0.000 -0.000 0.000 3/26880 130.0 24.506 24.506 23.939 -0.000 -0.000 0.000 3/26880 140.0 22.057 22.057 21.612 -0.000 -0.000 0.000 3/26880 150.0 20.054 20.054 19.705 -0.000 -0.000 0.000 3/26880 160.0 18.388 18.388 18.115 -0.000 -0.000 0.000 3/26880 170.0 16.982 16.982 16.770 -0.000 -0.000 0.000 3/26880 180.0 15.780 15.780 15.618 -0.000 -0.000 0.000 3/26880 190.0 14.741 14.741 14.620 -0.000 -0.000 0.000 3/26880 200.0 13.835 13.835 13.747 -0.000 -0.000 0.000 3/26880 210.0 13.037 13.037 12.978 -0.000 -0.000 0.000 3/26880 220.0 12.329 12.329 12.293 -0.000 -0.000 0.000 3/26880 230.0 11.697 11.697 11.681 -0.000 -0.000 0.000 3/26880 240.0 11.129 11.129 11.130 -0.000 -0.000 0.000 3/26880 250.0 10.616 10.616 10.630 -0.000 -0.000 0.000 3/26880 260.0 10.149 10.149 10.176 -0.000 -0.000 0.000 3/26880 270.0 9.724 9.724 9.761 -0.000 -0.000 0.000 3/26880 280.0 9.334 9.334 9.379 -0.000 -0.000 0.000 3/26880 290.0 8.975 8.975 9.028 -0.000 -0.000 0.000 3/26880 300.0 8.644 8.644 8.703 -0.000 -0.000 0.000 3/26880 310.0 8.338 8.338 8.401 -0.000 -0.000 0.000 3/26880 320.0 8.053 8.053 8.121 -0.000 -0.000 0.000 3/26880 330.0 7.787 7.787 7.859 -0.000 -0.000 0.000 3/26880 340.0 7.539 7.539 7.614 -0.000 -0.000 0.000 3/26880 350.0 7.307 7.307 7.385 -0.000 -0.000 0.000 3/26880 360.0 7.089 7.089 7.169 -0.000 -0.000 0.000 3/26880 370.0 6.885 6.885 6.966 -0.000 -0.000 0.000 3/26880 380.0 6.692 6.692 6.775 -0.000 -0.000 0.000 3/26880 390.0 6.509 6.509 6.594 -0.000 -0.000 0.000 3/26880 400.0 6.337 6.337 6.422 -0.000 -0.000 0.000 3/26880 410.0 6.174 6.174 6.260 -0.000 -0.000 0.000 3/26880 420.0 6.019 6.019 6.106 -0.000 -0.000 0.000 3/26880 430.0 5.872 5.872 5.959 -0.000 -0.000 0.000 3/26880 440.0 5.733 5.733 5.820 -0.000 -0.000 0.000 3/26880 450.0 5.599 5.599 5.686 -0.000 -0.000 0.000 3/26880 460.0 5.472 5.472 5.559 -0.000 -0.000 0.000 3/26880 470.0 5.351 5.351 5.438 -0.000 -0.000 0.000 3/26880 480.0 5.235 5.235 5.322 -0.000 -0.000 0.000 3/26880 490.0 5.125 5.125 5.211 -0.000 -0.000 0.000 3/26880 500.0 5.018 5.018 5.104 -0.000 -0.000 0.000 3/26880 510.0 4.917 4.917 5.002 -0.000 -0.000 0.000 3/26880 520.0 4.819 4.819 4.904 -0.000 -0.000 0.000 3/26880 530.0 4.725 4.725 4.810 -0.000 -0.000 0.000 3/26880 540.0 4.635 4.635 4.719 -0.000 -0.000 0.000 3/26880 550.0 4.548 4.548 4.632 -0.000 -0.000 0.000 3/26880 560.0 4.465 4.465 4.548 -0.000 -0.000 0.000 3/26880 570.0 4.384 4.384 4.467 -0.000 -0.000 0.000 3/26880 580.0 4.307 4.307 4.389 -0.000 -0.000 0.000 3/26880 590.0 4.232 4.232 4.313 -0.000 -0.000 0.000 3/26880 600.0 4.160 4.160 4.240 -0.000 -0.000 0.000 3/26880 610.0 4.090 4.090 4.170 -0.000 -0.000 0.000 3/26880 620.0 4.023 4.023 4.102 -0.000 -0.000 0.000 3/26880 630.0 3.957 3.957 4.036 -0.000 -0.000 0.000 3/26880 640.0 3.894 3.894 3.972 -0.000 -0.000 0.000 3/26880 650.0 3.833 3.833 3.910 -0.000 -0.000 0.000 3/26880 660.0 3.774 3.774 3.851 -0.000 -0.000 0.000 3/26880 670.0 3.716 3.716 3.793 -0.000 -0.000 0.000 3/26880 680.0 3.661 3.661 3.736 -0.000 -0.000 0.000 3/26880 690.0 3.607 3.607 3.682 -0.000 -0.000 0.000 3/26880 700.0 3.554 3.554 3.629 -0.000 -0.000 0.000 3/26880 710.0 3.504 3.504 3.577 -0.000 -0.000 0.000 3/26880 720.0 3.454 3.454 3.527 -0.000 -0.000 0.000 3/26880 730.0 3.406 3.406 3.478 -0.000 -0.000 0.000 3/26880 740.0 3.359 3.359 3.431 -0.000 -0.000 0.000 3/26880 750.0 3.314 3.314 3.385 -0.000 -0.000 0.000 3/26880 760.0 3.270 3.270 3.340 -0.000 -0.000 0.000 3/26880 770.0 3.227 3.227 3.296 -0.000 -0.000 0.000 3/26880 780.0 3.185 3.185 3.254 -0.000 -0.000 0.000 3/26880 790.0 3.144 3.144 3.212 -0.000 -0.000 0.000 3/26880 800.0 3.104 3.104 3.172 -0.000 -0.000 0.000 3/26880 810.0 3.065 3.065 3.132 -0.000 -0.000 0.000 3/26880 820.0 3.027 3.027 3.094 -0.000 -0.000 0.000 3/26880 830.0 2.991 2.991 3.057 -0.000 -0.000 0.000 3/26880 840.0 2.955 2.955 3.020 -0.000 -0.000 0.000 3/26880 850.0 2.919 2.919 2.984 -0.000 -0.000 0.000 3/26880 860.0 2.885 2.885 2.949 -0.000 -0.000 0.000 3/26880 870.0 2.852 2.852 2.915 -0.000 -0.000 0.000 3/26880 880.0 2.819 2.819 2.882 -0.000 -0.000 0.000 3/26880 890.0 2.787 2.787 2.850 -0.000 -0.000 0.000 3/26880 900.0 2.756 2.756 2.818 -0.000 -0.000 0.000 3/26880 910.0 2.725 2.725 2.787 -0.000 -0.000 0.000 3/26880 920.0 2.695 2.695 2.756 -0.000 -0.000 0.000 3/26880 930.0 2.666 2.666 2.727 -0.000 -0.000 0.000 3/26880 940.0 2.637 2.637 2.697 -0.000 -0.000 0.000 3/26880 950.0 2.609 2.609 2.669 -0.000 -0.000 0.000 3/26880 960.0 2.582 2.582 2.641 -0.000 -0.000 0.000 3/26880 970.0 2.555 2.555 2.614 -0.000 -0.000 0.000 3/26880 980.0 2.529 2.529 2.587 -0.000 -0.000 0.000 3/26880 990.0 2.503 2.503 2.561 -0.000 -0.000 0.000 3/26880 1000.0 2.478 2.478 2.535 -0.000 -0.000 0.000 3/26880 Thermal conductivity related properties were written into "kappa-m1880.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:19:47]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|