----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:34:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3m (166) Number of symmetry operations in supercell: 144 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.065069303296839 1.769618587343285 4.983337593333328 b -3.065069303296833 1.769618587343285 4.983337593333328 c 0.000000000000003 -3.539237174686575 4.983337593333328 Atomic positions (fractional): *1 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 2 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 3 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 *4 Rb 0.50000000000000 0.50000000000000 0.50000000000000 85.468 *5 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 *6 Sn 0.23688565713645 0.23688565713646 0.23688565713645 118.710 7 Sn 0.76311434286355 0.76311434286355 0.76311434286355 118.710 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.130138606593672 0.000000000000000 0.000000000000000 b -3.065069303296836 5.308855762029860 0.000000000000000 c 0.000000000000000 0.000000000000000 14.950012780000000 Atomic positions (fractional): *1 O 0.83333333333333 0.16666666666667 0.16666666666667 15.999 > 1 2 O 0.83333333333333 0.66666666666667 0.16666666666667 15.999 > 2 3 O 0.66666666666667 0.83333333333333 0.83333333333333 15.999 > 3 4 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 1 5 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 > 2 6 O 0.33333333333333 0.16666666666667 0.16666666666667 15.999 > 3 7 O 0.16666666666667 0.83333333333333 0.83333333333333 15.999 > 1 8 O 0.16666666666667 0.33333333333333 0.83333333333333 15.999 > 2 9 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 > 3 *10 Rb 0.33333333333333 0.66666666666667 0.16666666666667 85.468 > 4 *11 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 > 5 12 Rb 0.00000000000000 0.00000000000000 0.50000000000000 85.468 > 4 13 Rb 0.66666666666667 0.33333333333333 0.33333333333333 85.468 > 5 14 Rb 0.66666666666667 0.33333333333333 0.83333333333333 85.468 > 4 15 Rb 0.33333333333333 0.66666666666667 0.66666666666667 85.468 > 5 *16 Sn 0.33333333333333 0.66666666666667 0.90355232380312 118.710 > 6 17 Sn 0.33333333333333 0.66666666666667 0.42978100953021 118.710 > 7 18 Sn 0.00000000000000 0.00000000000000 0.23688565713645 118.710 > 6 19 Sn 0.00000000000000 0.00000000000000 0.76311434286355 118.710 > 7 20 Sn 0.66666666666667 0.33333333333333 0.57021899046979 118.710 > 6 21 Sn 0.66666666666667 0.33333333333333 0.09644767619688 118.710 > 7 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.260277213187344 0.000000000000000 0.000000000000000 b -6.130138606593672 10.617711524059720 0.000000000000000 c 0.000000000000000 0.000000000000000 14.950012780000000 Atomic positions (fractional): *1 O 0.41666666666667 0.08333333333333 0.16666666666667 15.999 > 1 2 O 0.91666666666667 0.08333333333333 0.16666666666667 15.999 > 1 3 O 0.41666666666667 0.58333333333333 0.16666666666667 15.999 > 1 4 O 0.91666666666667 0.58333333333333 0.16666666666667 15.999 > 1 5 O 0.41666666666667 0.33333333333333 0.16666666666667 15.999 > 2 6 O 0.91666666666667 0.33333333333333 0.16666666666667 15.999 > 2 7 O 0.41666666666667 0.83333333333333 0.16666666666667 15.999 > 2 8 O 0.91666666666667 0.83333333333333 0.16666666666667 15.999 > 2 9 O 0.33333333333333 0.41666666666667 0.83333333333333 15.999 > 3 10 O 0.83333333333333 0.41666666666667 0.83333333333333 15.999 > 3 11 O 0.33333333333333 0.91666666666667 0.83333333333333 15.999 > 3 12 O 0.83333333333333 0.91666666666667 0.83333333333333 15.999 > 3 13 O 0.25000000000000 0.25000000000000 0.50000000000000 15.999 > 1 14 O 0.75000000000000 0.25000000000000 0.50000000000000 15.999 > 1 15 O 0.25000000000000 0.75000000000000 0.50000000000000 15.999 > 1 16 O 0.75000000000000 0.75000000000000 0.50000000000000 15.999 > 1 17 O 0.25000000000000 0.00000000000000 0.50000000000000 15.999 > 2 18 O 0.75000000000000 0.00000000000000 0.50000000000000 15.999 > 2 19 O 0.25000000000000 0.50000000000000 0.50000000000000 15.999 > 2 20 O 0.75000000000000 0.50000000000000 0.50000000000000 15.999 > 2 21 O 0.16666666666667 0.08333333333333 0.16666666666667 15.999 > 3 22 O 0.66666666666667 0.08333333333333 0.16666666666667 15.999 > 3 23 O 0.16666666666667 0.58333333333333 0.16666666666667 15.999 > 3 24 O 0.66666666666667 0.58333333333333 0.16666666666667 15.999 > 3 25 O 0.08333333333333 0.41666666666667 0.83333333333333 15.999 > 1 26 O 0.58333333333333 0.41666666666667 0.83333333333333 15.999 > 1 27 O 0.08333333333333 0.91666666666667 0.83333333333333 15.999 > 1 28 O 0.58333333333333 0.91666666666667 0.83333333333333 15.999 > 1 29 O 0.08333333333333 0.16666666666667 0.83333333333333 15.999 > 2 30 O 0.58333333333333 0.16666666666667 0.83333333333333 15.999 > 2 31 O 0.08333333333333 0.66666666666667 0.83333333333333 15.999 > 2 32 O 0.58333333333333 0.66666666666667 0.83333333333333 15.999 > 2 33 O 0.00000000000000 0.25000000000000 0.50000000000000 15.999 > 3 34 O 0.50000000000000 0.25000000000000 0.50000000000000 15.999 > 3 35 O 0.00000000000000 0.75000000000000 0.50000000000000 15.999 > 3 36 O 0.50000000000000 0.75000000000000 0.50000000000000 15.999 > 3 *37 Rb 0.16666666666667 0.33333333333333 0.16666666666667 85.468 > 4 38 Rb 0.66666666666667 0.33333333333333 0.16666666666667 85.468 > 4 39 Rb 0.16666666666667 0.83333333333333 0.16666666666667 85.468 > 4 40 Rb 0.66666666666667 0.83333333333333 0.16666666666667 85.468 > 4 *41 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 > 5 42 Rb 0.50000000000000 0.00000000000000 0.00000000000000 85.468 > 5 43 Rb 0.00000000000000 0.50000000000000 0.00000000000000 85.468 > 5 44 Rb 0.50000000000000 0.50000000000000 0.00000000000000 85.468 > 5 45 Rb 0.00000000000000 0.00000000000000 0.50000000000000 85.468 > 4 46 Rb 0.50000000000000 0.00000000000000 0.50000000000000 85.468 > 4 47 Rb 0.00000000000000 0.50000000000000 0.50000000000000 85.468 > 4 48 Rb 0.50000000000000 0.50000000000000 0.50000000000000 85.468 > 4 49 Rb 0.33333333333333 0.16666666666667 0.33333333333333 85.468 > 5 50 Rb 0.83333333333333 0.16666666666667 0.33333333333333 85.468 > 5 51 Rb 0.33333333333333 0.66666666666667 0.33333333333333 85.468 > 5 52 Rb 0.83333333333333 0.66666666666667 0.33333333333333 85.468 > 5 53 Rb 0.33333333333333 0.16666666666667 0.83333333333333 85.468 > 4 54 Rb 0.83333333333333 0.16666666666667 0.83333333333333 85.468 > 4 55 Rb 0.33333333333333 0.66666666666667 0.83333333333333 85.468 > 4 56 Rb 0.83333333333333 0.66666666666667 0.83333333333333 85.468 > 4 57 Rb 0.16666666666667 0.33333333333333 0.66666666666667 85.468 > 5 58 Rb 0.66666666666667 0.33333333333333 0.66666666666667 85.468 > 5 59 Rb 0.16666666666667 0.83333333333333 0.66666666666667 85.468 > 5 60 Rb 0.66666666666667 0.83333333333333 0.66666666666667 85.468 > 5 *61 Sn 0.16666666666667 0.33333333333333 0.90355232380312 118.710 > 6 62 Sn 0.66666666666667 0.33333333333333 0.90355232380312 118.710 > 6 63 Sn 0.16666666666667 0.83333333333333 0.90355232380312 118.710 > 6 64 Sn 0.66666666666667 0.83333333333333 0.90355232380312 118.710 > 6 65 Sn 0.16666666666667 0.33333333333333 0.42978100953021 118.710 > 7 66 Sn 0.66666666666667 0.33333333333333 0.42978100953021 118.710 > 7 67 Sn 0.16666666666667 0.83333333333333 0.42978100953021 118.710 > 7 68 Sn 0.66666666666667 0.83333333333333 0.42978100953021 118.710 > 7 69 Sn 0.00000000000000 0.00000000000000 0.23688565713645 118.710 > 6 70 Sn 0.50000000000000 0.00000000000000 0.23688565713645 118.710 > 6 71 Sn 0.00000000000000 0.50000000000000 0.23688565713645 118.710 > 6 72 Sn 0.50000000000000 0.50000000000000 0.23688565713645 118.710 > 6 73 Sn 0.00000000000000 0.00000000000000 0.76311434286355 118.710 > 7 74 Sn 0.50000000000000 0.00000000000000 0.76311434286355 118.710 > 7 75 Sn 0.00000000000000 0.50000000000000 0.76311434286355 118.710 > 7 76 Sn 0.50000000000000 0.50000000000000 0.76311434286355 118.710 > 7 77 Sn 0.33333333333333 0.16666666666667 0.57021899046979 118.710 > 6 78 Sn 0.83333333333333 0.16666666666667 0.57021899046979 118.710 > 6 79 Sn 0.33333333333333 0.66666666666667 0.57021899046979 118.710 > 6 80 Sn 0.83333333333333 0.66666666666667 0.57021899046979 118.710 > 6 81 Sn 0.33333333333333 0.16666666666667 0.09644767619688 118.710 > 7 82 Sn 0.83333333333333 0.16666666666667 0.09644767619688 118.710 > 7 83 Sn 0.33333333333333 0.66666666666667 0.09644767619688 118.710 > 7 84 Sn 0.83333333333333 0.66666666666667 0.09644767619688 118.710 > 7 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.9439458 0.0000000 0.0000000 -0.0000000 5.9439458 0.0000000 0.0000000 0.0000000 4.4310557 -------------------------- Born effective charges -------------------------- 1 O -3.3805438 1.4277942 -1.9205978 1.4277942 -1.7318691 1.1088577 -0.8257801 0.4767644 -1.8571632 2 O -0.9075317 -0.0000000 -0.0000000 -0.0000000 -4.2048812 -2.2177153 0.0000000 -0.9535287 -1.8571632 3 O -3.3805438 -1.4277942 1.9205978 -1.4277942 -1.7318691 1.1088577 0.8257801 0.4767644 -1.8571632 4 Rb 1.3922011 -0.0000000 0.0000000 -0.0000000 1.3922011 0.0000000 0.0000000 -0.0000000 0.8782680 5 Rb 1.2015867 -0.0000000 0.0000000 -0.0000000 1.2015867 0.0000000 0.0000000 -0.0000000 1.4685315 6 Sn 2.5374157 -0.0000000 0.0000000 0.0000000 2.5374157 0.0000000 0.0000000 -0.0000000 1.6123451 7 Sn 2.5374157 -0.0000000 0.0000000 0.0000000 2.5374157 0.0000000 0.0000000 -0.0000000 1.6123451 ---------------------------------------------------------------------------- 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: 252/252 Permutation basis: 3342/3342 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 287 Number of blocks in projector: 234 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 129 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 94 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 64 Use standard eigh solver. Tree of FC basis block matrices: - (287, 276), data: False |-- (64, 60), data: True |-- (94, 92), data: True |-- (129, 124), data: True ----- Solver_atoms: 1 -- 84 / 84 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 80 / 80 - Time: 0.144 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.151 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 252/252 Permutation basis: 3342/3342 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 287 Number of blocks in projector: 234 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 129 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 94 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 64 Use standard eigh solver. Tree of FC basis block matrices: - (287, 276), data: False |-- (64, 60), data: True |-- (94, 92), data: True |-- (129, 124), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xy) 0.00000000 (xy) 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 22:34:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:34:52]------------------------- 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: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3m (166) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.065069303296839 1.769618587343285 4.983337593333328 b -3.065069303296833 1.769618587343285 4.983337593333328 c 0.000000000000003 -3.539237174686575 4.983337593333328 Atomic positions (fractional): 1 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 2 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 3 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 4 Rb 0.50000000000000 0.50000000000000 0.50000000000000 85.468 5 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 6 Sn 0.23688565713645 0.23688565713646 0.23688565713645 118.710 7 Sn 0.76311434286355 0.76311434286355 0.76311434286355 118.710 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.260277213187344 0.000000000000000 0.000000000000000 b -6.130138606593672 10.617711524059720 0.000000000000000 c 0.000000000000000 0.000000000000000 14.950012780000000 Atomic positions (fractional): 1 O 0.41666666666667 0.08333333333333 0.16666666666667 15.999 > 1 2 O 0.91666666666667 0.08333333333333 0.16666666666667 15.999 > 1 3 O 0.41666666666667 0.58333333333333 0.16666666666667 15.999 > 1 4 O 0.91666666666667 0.58333333333333 0.16666666666667 15.999 > 1 5 O 0.41666666666667 0.33333333333333 0.16666666666667 15.999 > 5 6 O 0.91666666666667 0.33333333333333 0.16666666666667 15.999 > 5 7 O 0.41666666666667 0.83333333333333 0.16666666666667 15.999 > 5 8 O 0.91666666666667 0.83333333333333 0.16666666666667 15.999 > 5 9 O 0.33333333333333 0.41666666666667 0.83333333333333 15.999 > 9 10 O 0.83333333333333 0.41666666666667 0.83333333333333 15.999 > 9 11 O 0.33333333333333 0.91666666666667 0.83333333333333 15.999 > 9 12 O 0.83333333333333 0.91666666666667 0.83333333333333 15.999 > 9 13 O 0.25000000000000 0.25000000000000 0.50000000000000 15.999 > 1 14 O 0.75000000000000 0.25000000000000 0.50000000000000 15.999 > 1 15 O 0.25000000000000 0.75000000000000 0.50000000000000 15.999 > 1 16 O 0.75000000000000 0.75000000000000 0.50000000000000 15.999 > 1 17 O 0.25000000000000 0.00000000000000 0.50000000000000 15.999 > 5 18 O 0.75000000000000 0.00000000000000 0.50000000000000 15.999 > 5 19 O 0.25000000000000 0.50000000000000 0.50000000000000 15.999 > 5 20 O 0.75000000000000 0.50000000000000 0.50000000000000 15.999 > 5 21 O 0.16666666666667 0.08333333333333 0.16666666666667 15.999 > 9 22 O 0.66666666666667 0.08333333333333 0.16666666666667 15.999 > 9 23 O 0.16666666666667 0.58333333333333 0.16666666666667 15.999 > 9 24 O 0.66666666666667 0.58333333333333 0.16666666666667 15.999 > 9 25 O 0.08333333333333 0.41666666666667 0.83333333333333 15.999 > 1 26 O 0.58333333333333 0.41666666666667 0.83333333333333 15.999 > 1 27 O 0.08333333333333 0.91666666666667 0.83333333333333 15.999 > 1 28 O 0.58333333333333 0.91666666666667 0.83333333333333 15.999 > 1 29 O 0.08333333333333 0.16666666666667 0.83333333333333 15.999 > 5 30 O 0.58333333333333 0.16666666666667 0.83333333333333 15.999 > 5 31 O 0.08333333333333 0.66666666666667 0.83333333333333 15.999 > 5 32 O 0.58333333333333 0.66666666666667 0.83333333333333 15.999 > 5 33 O 0.00000000000000 0.25000000000000 0.50000000000000 15.999 > 9 34 O 0.50000000000000 0.25000000000000 0.50000000000000 15.999 > 9 35 O 0.00000000000000 0.75000000000000 0.50000000000000 15.999 > 9 36 O 0.50000000000000 0.75000000000000 0.50000000000000 15.999 > 9 37 Rb 0.16666666666667 0.33333333333333 0.16666666666667 85.468 > 37 38 Rb 0.66666666666667 0.33333333333333 0.16666666666667 85.468 > 37 39 Rb 0.16666666666667 0.83333333333333 0.16666666666667 85.468 > 37 40 Rb 0.66666666666667 0.83333333333333 0.16666666666667 85.468 > 37 41 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 > 41 42 Rb 0.50000000000000 0.00000000000000 0.00000000000000 85.468 > 41 43 Rb 0.00000000000000 0.50000000000000 0.00000000000000 85.468 > 41 44 Rb 0.50000000000000 0.50000000000000 0.00000000000000 85.468 > 41 45 Rb 0.00000000000000 0.00000000000000 0.50000000000000 85.468 > 37 46 Rb 0.50000000000000 0.00000000000000 0.50000000000000 85.468 > 37 47 Rb 0.00000000000000 0.50000000000000 0.50000000000000 85.468 > 37 48 Rb 0.50000000000000 0.50000000000000 0.50000000000000 85.468 > 37 49 Rb 0.33333333333333 0.16666666666667 0.33333333333333 85.468 > 41 50 Rb 0.83333333333333 0.16666666666667 0.33333333333333 85.468 > 41 51 Rb 0.33333333333333 0.66666666666667 0.33333333333333 85.468 > 41 52 Rb 0.83333333333333 0.66666666666667 0.33333333333333 85.468 > 41 53 Rb 0.33333333333333 0.16666666666667 0.83333333333333 85.468 > 37 54 Rb 0.83333333333333 0.16666666666667 0.83333333333333 85.468 > 37 55 Rb 0.33333333333333 0.66666666666667 0.83333333333333 85.468 > 37 56 Rb 0.83333333333333 0.66666666666667 0.83333333333333 85.468 > 37 57 Rb 0.16666666666667 0.33333333333333 0.66666666666667 85.468 > 41 58 Rb 0.66666666666667 0.33333333333333 0.66666666666667 85.468 > 41 59 Rb 0.16666666666667 0.83333333333333 0.66666666666667 85.468 > 41 60 Rb 0.66666666666667 0.83333333333333 0.66666666666667 85.468 > 41 61 Sn 0.16666666666667 0.33333333333333 0.90355232380312 118.710 > 61 62 Sn 0.66666666666667 0.33333333333333 0.90355232380312 118.710 > 61 63 Sn 0.16666666666667 0.83333333333333 0.90355232380312 118.710 > 61 64 Sn 0.66666666666667 0.83333333333333 0.90355232380312 118.710 > 61 65 Sn 0.16666666666667 0.33333333333333 0.42978100953021 118.710 > 65 66 Sn 0.66666666666667 0.33333333333333 0.42978100953021 118.710 > 65 67 Sn 0.16666666666667 0.83333333333333 0.42978100953021 118.710 > 65 68 Sn 0.66666666666667 0.83333333333333 0.42978100953021 118.710 > 65 69 Sn 0.00000000000000 0.00000000000000 0.23688565713645 118.710 > 61 70 Sn 0.50000000000000 0.00000000000000 0.23688565713645 118.710 > 61 71 Sn 0.00000000000000 0.50000000000000 0.23688565713645 118.710 > 61 72 Sn 0.50000000000000 0.50000000000000 0.23688565713645 118.710 > 61 73 Sn 0.00000000000000 0.00000000000000 0.76311434286355 118.710 > 65 74 Sn 0.50000000000000 0.00000000000000 0.76311434286355 118.710 > 65 75 Sn 0.00000000000000 0.50000000000000 0.76311434286355 118.710 > 65 76 Sn 0.50000000000000 0.50000000000000 0.76311434286355 118.710 > 65 77 Sn 0.33333333333333 0.16666666666667 0.57021899046979 118.710 > 61 78 Sn 0.83333333333333 0.16666666666667 0.57021899046979 118.710 > 61 79 Sn 0.33333333333333 0.66666666666667 0.57021899046979 118.710 > 61 80 Sn 0.83333333333333 0.66666666666667 0.57021899046979 118.710 > 61 81 Sn 0.33333333333333 0.16666666666667 0.09644767619688 118.710 > 65 82 Sn 0.83333333333333 0.16666666666667 0.09644767619688 118.710 > 65 83 Sn 0.33333333333333 0.66666666666667 0.09644767619688 118.710 > 65 84 Sn 0.83333333333333 0.66666666666667 0.09644767619688 118.710 > 65 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.9439458 0.0000000 0.0000000 -0.0000000 5.9439458 0.0000000 0.0000000 0.0000000 4.4310557 -------------------------- Born effective charges -------------------------- 1 O -3.3805438 1.4277942 -1.9205978 1.4277942 -1.7318691 1.1088577 -0.8257801 0.4767644 -1.8571632 2 O -0.9075317 -0.0000000 -0.0000000 -0.0000000 -4.2048812 -2.2177153 0.0000000 -0.9535287 -1.8571632 3 O -3.3805438 -1.4277942 1.9205978 -1.4277942 -1.7318691 1.1088577 0.8257801 0.4767644 -1.8571632 4 Rb 1.3922011 -0.0000000 0.0000000 -0.0000000 1.3922011 0.0000000 0.0000000 -0.0000000 0.8782680 5 Rb 1.2015867 -0.0000000 0.0000000 -0.0000000 1.2015867 0.0000000 0.0000000 -0.0000000 1.4685315 6 Sn 2.5374157 -0.0000000 0.0000000 0.0000000 2.5374157 0.0000000 0.0000000 -0.0000000 1.6123451 7 Sn 2.5374157 -0.0000000 0.0000000 0.0000000 2.5374157 0.0000000 0.0000000 -0.0000000 1.6123451 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 41, 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[ 61, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000004 (xyx) 0.00000004 (xyx) 0.00000004 (xxy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000001 (yz) 0.00000001 (yz) 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 22:34:57]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:34:58]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3m (166) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.065069303296839 1.769618587343285 4.983337593333328 b -3.065069303296833 1.769618587343285 4.983337593333328 c 0.000000000000003 -3.539237174686575 4.983337593333328 Atomic positions (fractional): 1 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 2 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 3 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 4 Rb 0.50000000000000 0.50000000000000 0.50000000000000 85.468 5 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 6 Sn 0.23688565713645 0.23688565713646 0.23688565713645 118.710 7 Sn 0.76311434286355 0.76311434286355 0.76311434286355 118.710 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.260277213187344 0.000000000000000 0.000000000000000 b -6.130138606593672 10.617711524059720 0.000000000000000 c 0.000000000000000 0.000000000000000 14.950012780000000 Atomic positions (fractional): 1 O 0.41666666666667 0.08333333333333 0.16666666666667 15.999 > 1 2 O 0.91666666666667 0.08333333333333 0.16666666666667 15.999 > 1 3 O 0.41666666666667 0.58333333333333 0.16666666666667 15.999 > 1 4 O 0.91666666666667 0.58333333333333 0.16666666666667 15.999 > 1 5 O 0.41666666666667 0.33333333333333 0.16666666666667 15.999 > 5 6 O 0.91666666666667 0.33333333333333 0.16666666666667 15.999 > 5 7 O 0.41666666666667 0.83333333333333 0.16666666666667 15.999 > 5 8 O 0.91666666666667 0.83333333333333 0.16666666666667 15.999 > 5 9 O 0.33333333333333 0.41666666666667 0.83333333333333 15.999 > 9 10 O 0.83333333333333 0.41666666666667 0.83333333333333 15.999 > 9 11 O 0.33333333333333 0.91666666666667 0.83333333333333 15.999 > 9 12 O 0.83333333333333 0.91666666666667 0.83333333333333 15.999 > 9 13 O 0.25000000000000 0.25000000000000 0.50000000000000 15.999 > 1 14 O 0.75000000000000 0.25000000000000 0.50000000000000 15.999 > 1 15 O 0.25000000000000 0.75000000000000 0.50000000000000 15.999 > 1 16 O 0.75000000000000 0.75000000000000 0.50000000000000 15.999 > 1 17 O 0.25000000000000 0.00000000000000 0.50000000000000 15.999 > 5 18 O 0.75000000000000 0.00000000000000 0.50000000000000 15.999 > 5 19 O 0.25000000000000 0.50000000000000 0.50000000000000 15.999 > 5 20 O 0.75000000000000 0.50000000000000 0.50000000000000 15.999 > 5 21 O 0.16666666666667 0.08333333333333 0.16666666666667 15.999 > 9 22 O 0.66666666666667 0.08333333333333 0.16666666666667 15.999 > 9 23 O 0.16666666666667 0.58333333333333 0.16666666666667 15.999 > 9 24 O 0.66666666666667 0.58333333333333 0.16666666666667 15.999 > 9 25 O 0.08333333333333 0.41666666666667 0.83333333333333 15.999 > 1 26 O 0.58333333333333 0.41666666666667 0.83333333333333 15.999 > 1 27 O 0.08333333333333 0.91666666666667 0.83333333333333 15.999 > 1 28 O 0.58333333333333 0.91666666666667 0.83333333333333 15.999 > 1 29 O 0.08333333333333 0.16666666666667 0.83333333333333 15.999 > 5 30 O 0.58333333333333 0.16666666666667 0.83333333333333 15.999 > 5 31 O 0.08333333333333 0.66666666666667 0.83333333333333 15.999 > 5 32 O 0.58333333333333 0.66666666666667 0.83333333333333 15.999 > 5 33 O 0.00000000000000 0.25000000000000 0.50000000000000 15.999 > 9 34 O 0.50000000000000 0.25000000000000 0.50000000000000 15.999 > 9 35 O 0.00000000000000 0.75000000000000 0.50000000000000 15.999 > 9 36 O 0.50000000000000 0.75000000000000 0.50000000000000 15.999 > 9 37 Rb 0.16666666666667 0.33333333333333 0.16666666666667 85.468 > 37 38 Rb 0.66666666666667 0.33333333333333 0.16666666666667 85.468 > 37 39 Rb 0.16666666666667 0.83333333333333 0.16666666666667 85.468 > 37 40 Rb 0.66666666666667 0.83333333333333 0.16666666666667 85.468 > 37 41 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 > 41 42 Rb 0.50000000000000 0.00000000000000 0.00000000000000 85.468 > 41 43 Rb 0.00000000000000 0.50000000000000 0.00000000000000 85.468 > 41 44 Rb 0.50000000000000 0.50000000000000 0.00000000000000 85.468 > 41 45 Rb 0.00000000000000 0.00000000000000 0.50000000000000 85.468 > 37 46 Rb 0.50000000000000 0.00000000000000 0.50000000000000 85.468 > 37 47 Rb 0.00000000000000 0.50000000000000 0.50000000000000 85.468 > 37 48 Rb 0.50000000000000 0.50000000000000 0.50000000000000 85.468 > 37 49 Rb 0.33333333333333 0.16666666666667 0.33333333333333 85.468 > 41 50 Rb 0.83333333333333 0.16666666666667 0.33333333333333 85.468 > 41 51 Rb 0.33333333333333 0.66666666666667 0.33333333333333 85.468 > 41 52 Rb 0.83333333333333 0.66666666666667 0.33333333333333 85.468 > 41 53 Rb 0.33333333333333 0.16666666666667 0.83333333333333 85.468 > 37 54 Rb 0.83333333333333 0.16666666666667 0.83333333333333 85.468 > 37 55 Rb 0.33333333333333 0.66666666666667 0.83333333333333 85.468 > 37 56 Rb 0.83333333333333 0.66666666666667 0.83333333333333 85.468 > 37 57 Rb 0.16666666666667 0.33333333333333 0.66666666666667 85.468 > 41 58 Rb 0.66666666666667 0.33333333333333 0.66666666666667 85.468 > 41 59 Rb 0.16666666666667 0.83333333333333 0.66666666666667 85.468 > 41 60 Rb 0.66666666666667 0.83333333333333 0.66666666666667 85.468 > 41 61 Sn 0.16666666666667 0.33333333333333 0.90355232380312 118.710 > 61 62 Sn 0.66666666666667 0.33333333333333 0.90355232380312 118.710 > 61 63 Sn 0.16666666666667 0.83333333333333 0.90355232380312 118.710 > 61 64 Sn 0.66666666666667 0.83333333333333 0.90355232380312 118.710 > 61 65 Sn 0.16666666666667 0.33333333333333 0.42978100953021 118.710 > 65 66 Sn 0.66666666666667 0.33333333333333 0.42978100953021 118.710 > 65 67 Sn 0.16666666666667 0.83333333333333 0.42978100953021 118.710 > 65 68 Sn 0.66666666666667 0.83333333333333 0.42978100953021 118.710 > 65 69 Sn 0.00000000000000 0.00000000000000 0.23688565713645 118.710 > 61 70 Sn 0.50000000000000 0.00000000000000 0.23688565713645 118.710 > 61 71 Sn 0.00000000000000 0.50000000000000 0.23688565713645 118.710 > 61 72 Sn 0.50000000000000 0.50000000000000 0.23688565713645 118.710 > 61 73 Sn 0.00000000000000 0.00000000000000 0.76311434286355 118.710 > 65 74 Sn 0.50000000000000 0.00000000000000 0.76311434286355 118.710 > 65 75 Sn 0.00000000000000 0.50000000000000 0.76311434286355 118.710 > 65 76 Sn 0.50000000000000 0.50000000000000 0.76311434286355 118.710 > 65 77 Sn 0.33333333333333 0.16666666666667 0.57021899046979 118.710 > 61 78 Sn 0.83333333333333 0.16666666666667 0.57021899046979 118.710 > 61 79 Sn 0.33333333333333 0.66666666666667 0.57021899046979 118.710 > 61 80 Sn 0.83333333333333 0.66666666666667 0.57021899046979 118.710 > 61 81 Sn 0.33333333333333 0.16666666666667 0.09644767619688 118.710 > 65 82 Sn 0.83333333333333 0.16666666666667 0.09644767619688 118.710 > 65 83 Sn 0.33333333333333 0.66666666666667 0.09644767619688 118.710 > 65 84 Sn 0.83333333333333 0.66666666666667 0.09644767619688 118.710 > 65 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.9439458 0.0000000 0.0000000 -0.0000000 5.9439458 0.0000000 0.0000000 0.0000000 4.4310557 -------------------------- Born effective charges -------------------------- 1 O -3.3805438 1.4277942 -1.9205978 1.4277942 -1.7318691 1.1088577 -0.8257801 0.4767644 -1.8571632 2 O -0.9075317 -0.0000000 -0.0000000 -0.0000000 -4.2048812 -2.2177153 0.0000000 -0.9535287 -1.8571632 3 O -3.3805438 -1.4277942 1.9205978 -1.4277942 -1.7318691 1.1088577 0.8257801 0.4767644 -1.8571632 4 Rb 1.3922011 -0.0000000 0.0000000 -0.0000000 1.3922011 0.0000000 0.0000000 -0.0000000 0.8782680 5 Rb 1.2015867 -0.0000000 0.0000000 -0.0000000 1.2015867 0.0000000 0.0000000 -0.0000000 1.4685315 6 Sn 2.5374157 -0.0000000 0.0000000 0.0000000 2.5374157 0.0000000 0.0000000 -0.0000000 1.6123451 7 Sn 2.5374157 -0.0000000 0.0000000 0.0000000 2.5374157 0.0000000 0.0000000 -0.0000000 1.6123451 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000004 (xyx) 0.00000004 (xyx) 0.00000004 (xxy) Max drift of fc2: 0.00000000 (xy) 0.00000000 (xy) --------------------------- 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 ... [ 10 10 10 ] 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: 0.76, Number of G-points: 307, Lambda: 0.19 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/116) ======================= 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 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.394 ( 0.000 0.000 0.000) 0.000 1.394 ( 0.000 0.000 0.000) 0.000 2.101 ( 0.000 0.000 0.000) 0.000 2.379 ( 0.000 0.000 0.000) 0.000 2.507 ( 0.000 0.000 0.000) 0.000 2.507 ( 0.000 0.000 0.000) 0.000 3.037 ( 0.000 0.000 0.000) 0.000 3.037 ( 0.000 0.000 0.000) 0.000 3.320 ( 0.000 0.000 0.000) 0.000 5.687 ( 0.000 0.000 0.000) 0.000 5.687 ( 0.000 0.000 0.000) 0.000 6.209 ( 0.000 0.000 0.000) 0.000 6.758 ( 0.000 0.000 0.000) 0.000 6.758 ( 0.000 0.000 0.000) 0.000 7.222 ( 0.000 0.000 0.000) 0.000 15.714 ( 0.000 0.000 0.000) 0.000 15.714 ( 0.000 0.000 0.000) 0.000 20.099 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/116) ======================= q-point: ( 0.10 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.329 ( 9.794 5.655 16.188) 19.747 0.479 ( 19.732 11.392 2.655) 22.938 0.783 ( 31.757 18.335 2.508) 36.756 1.445 ( 3.903 2.254 0.158) 4.510 1.584 ( 13.205 7.624 4.075) 15.783 2.102 ( -0.131 -0.076 -0.042) 0.157 2.500 ( 1.935 1.117 0.030) 2.234 2.578 ( 13.986 8.075 -0.110) 16.150 2.579 ( 2.795 1.614 -0.616) 3.286 3.035 ( 0.828 0.478 0.164) 0.970 3.251 ( 2.822 1.630 -9.693) 10.226 3.437 ( -1.830 -1.056 7.223) 7.525 5.662 ( -2.334 -1.347 0.138) 2.698 5.680 ( -0.732 -0.423 0.185) 0.865 6.226 ( 1.816 1.048 -0.120) 2.100 6.733 ( -2.461 -1.421 0.459) 2.878 6.963 ( 8.457 4.883 -7.979) 12.610 7.309 ( -7.423 -4.286 24.189) 25.663 15.737 ( 2.115 1.221 -0.008) 2.443 18.402 ( 29.739 17.170 -83.144) 89.956 20.287 ( -12.229 -7.061 40.582) 42.969 ======================= Grid point 2 (3/116) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.637 ( 9.107 5.258 14.045) 17.545 0.883 ( 15.768 9.103 2.704) 18.407 1.372 ( 20.331 11.738 1.101) 23.502 1.537 ( 4.120 2.379 0.016) 4.758 1.859 ( 7.947 4.588 2.966) 9.644 2.116 ( 2.013 1.162 -0.576) 2.395 2.517 ( 0.473 0.273 -0.287) 0.616 2.640 ( 2.043 1.180 -1.013) 2.567 2.813 ( 1.596 0.922 0.520) 1.915 3.245 ( -1.648 -0.952 0.538) 1.978 3.267 ( 23.948 13.826 -0.088) 27.652 3.545 ( 12.862 7.426 -2.024) 14.989 5.583 ( -5.109 -2.950 0.086) 5.900 5.654 ( -1.912 -1.104 0.156) 2.213 6.296 ( 4.952 2.859 -0.449) 5.735 6.658 ( -4.848 -2.799 0.870) 5.666 7.116 ( 6.835 3.946 -1.501) 8.034 7.322 ( -1.792 -1.034 12.406) 12.577 15.800 ( 3.416 1.972 -0.001) 3.944 18.529 ( 18.836 10.875 -37.834) 43.641 20.291 ( -5.726 -3.306 18.492) 19.638 ======================= Grid point 3 (4/116) ======================= q-point: ( 0.30 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.909 ( 8.089 4.670 11.312) 14.670 1.200 ( 11.686 6.747 2.449) 13.714 1.614 ( 2.320 1.339 -2.628) 3.752 1.617 ( 3.162 1.826 -0.132) 3.654 2.030 ( 6.955 4.015 2.039) 8.286 2.186 ( 4.457 2.573 1.050) 5.253 2.514 ( -0.516 -0.298 -0.842) 1.032 2.639 ( -0.245 -0.141 -2.306) 2.323 2.785 ( -2.452 -1.415 0.999) 3.002 3.179 ( -4.276 -2.469 0.724) 4.990 3.882 ( 29.437 16.996 -0.168) 33.992 3.945 ( 22.073 12.744 -1.029) 25.508 5.437 ( -8.413 -4.857 -0.130) 9.715 5.592 ( -4.030 -2.327 -0.074) 4.654 6.442 ( 9.011 5.202 -1.455) 10.506 6.539 ( -6.376 -3.681 1.089) 7.443 7.161 ( -4.206 -2.428 7.386) 8.840 7.440 ( 7.137 4.121 2.068) 8.497 15.876 ( 3.407 1.967 0.013) 3.934 18.699 ( 14.260 8.233 -20.585) 26.361 20.282 ( -3.889 -2.245 10.185) 11.131 ======================= Grid point 4 (5/116) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.141 ( 7.197 4.155 8.307) 11.751 1.415 ( 6.565 3.790 1.578) 7.743 1.540 ( -5.011 -2.893 -4.401) 7.269 1.670 ( 1.740 1.005 -0.127) 2.013 2.133 ( 2.444 1.411 -0.078) 2.823 2.303 ( 3.545 2.047 2.216) 4.654 2.485 ( -1.308 -0.755 -0.875) 1.746 2.639 ( 1.754 1.013 -1.526) 2.536 2.751 ( -1.104 -0.637 0.833) 1.523 3.090 ( -3.608 -2.083 -0.145) 4.169 4.402 ( 19.154 11.059 -0.182) 22.118 4.468 ( 22.973 13.264 -0.121) 26.527 5.219 ( -11.195 -6.463 -0.292) 12.930 5.469 ( -7.027 -4.057 -0.217) 8.117 6.415 ( -5.048 -2.914 0.840) 5.889 6.654 ( 11.445 6.608 -3.399) 13.645 7.070 ( -8.498 -4.906 7.894) 12.594 7.592 ( 5.308 3.065 0.095) 6.130 15.938 ( 2.101 1.213 0.015) 2.426 18.850 ( 8.349 4.820 -9.561) 13.577 20.261 ( -2.460 -1.420 4.845) 5.616 ======================= Grid point 5 (6/116) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.300 ( 0.000 0.000 0.000) 0.000 1.413 ( 0.000 0.000 -0.000) 0.000 1.494 ( 0.000 0.000 0.000) 0.000 1.689 ( 0.000 0.000 0.000) 0.000 2.159 ( -0.000 -0.000 0.000) 0.000 2.345 ( 0.000 0.000 0.000) 0.000 2.464 ( 0.000 0.000 -0.000) 0.000 2.664 ( 0.000 0.000 0.000) 0.000 2.743 ( 0.000 0.000 0.000) 0.000 3.044 ( -0.000 -0.000 0.000) 0.000 4.677 ( 0.000 0.000 -0.000) 0.000 4.765 ( 0.000 0.000 0.000) 0.000 5.029 ( 0.000 0.000 0.000) 0.000 5.351 ( -0.000 -0.000 0.000) 0.000 6.358 ( 0.000 0.000 0.000) 0.000 6.833 ( 0.000 0.000 -0.000) 0.000 6.941 ( -0.000 -0.000 0.000) 0.000 7.653 ( 0.000 0.000 0.000) 0.000 15.962 ( 0.000 0.000 0.000) 0.000 18.912 ( 0.000 0.000 0.000) 0.000 20.249 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 12 (7/116) ======================= q-point: ( 0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.459 ( -0.000 6.347 22.359) 23.243 0.529 ( -0.000 21.345 7.102) 22.496 0.789 ( -0.000 35.462 3.148) 35.602 1.519 ( -0.000 6.438 7.063) 9.557 1.576 ( -0.000 14.632 3.341) 15.009 2.097 ( 0.000 -1.012 -1.032) 1.446 2.487 ( 0.000 1.474 -1.285) 1.956 2.575 ( -0.000 16.349 -0.320) 16.352 2.576 ( -0.000 3.930 -0.776) 4.006 3.034 ( -0.000 1.058 0.107) 1.063 3.200 ( 0.000 6.767 -7.382) 10.015 3.484 ( -0.000 -4.551 4.386) 6.321 5.665 ( 0.000 -2.690 0.359) 2.714 5.682 ( 0.000 -0.818 0.347) 0.889 6.225 ( -0.000 1.971 -0.092) 1.973 6.733 ( 0.000 -3.058 0.408) 3.085 6.932 ( -0.000 11.930 -4.451) 12.733 7.496 ( -0.000 -18.589 29.019) 34.463 15.750 ( -0.000 2.595 1.242) 2.877 17.828 ( 0.000 70.717 -87.545) 112.539 20.497 ( -0.000 -26.319 30.398) 40.209 ======================= Grid point 13 (8/116) ======================= q-point: ( 0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.686 ( 4.195 5.629 18.745) 20.017 0.873 ( 8.807 18.724 5.561) 21.426 1.237 ( 14.072 22.690 2.387) 26.806 1.613 ( -2.171 9.647 4.854) 11.015 1.809 ( 6.758 7.959 5.193) 11.662 2.086 ( 1.201 0.375 -2.079) 2.430 2.523 ( 1.712 0.779 -1.118) 2.188 2.614 ( 1.534 3.649 -0.583) 4.001 2.838 ( 10.894 15.094 -1.418) 18.669 3.030 ( -0.933 1.939 0.543) 2.219 3.252 ( 1.628 1.631 -0.283) 2.322 3.524 ( 5.940 12.382 -1.769) 13.847 5.604 ( -3.128 -5.211 0.290) 6.085 5.676 ( -0.467 -0.556 0.417) 0.837 6.267 ( 2.233 3.703 -0.332) 4.337 6.683 ( -2.118 -4.827 0.744) 5.324 7.071 ( 4.950 11.539 -1.833) 12.689 7.463 ( -5.456 -8.732 19.385) 21.950 15.790 ( 0.935 3.192 0.698) 3.398 18.108 ( 18.943 36.944 -49.013) 64.234 20.406 ( -3.531 -15.937 17.232) 23.736 ======================= Grid point 14 (9/116) ======================= q-point: ( 0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.930 ( 5.408 4.629 15.122) 16.713 1.193 ( 6.541 15.414 3.938) 17.201 1.583 ( 5.609 9.356 -0.595) 10.924 1.681 ( -2.518 7.725 2.967) 8.650 1.975 ( 5.052 3.558 3.775) 7.241 2.138 ( 4.464 2.956 -0.680) 5.397 2.530 ( -0.889 1.348 -1.058) 1.931 2.630 ( -0.784 0.126 -1.819) 1.984 2.945 ( -9.702 12.945 0.568) 16.187 3.209 ( -2.347 -3.846 0.137) 4.508 3.330 ( 32.018 -0.714 -0.598) 32.031 3.936 ( 16.017 29.365 -0.938) 33.462 5.466 ( -5.577 -9.337 0.002) 10.876 5.654 ( -2.656 0.489 0.268) 2.714 6.371 ( 5.493 6.292 -1.133) 8.429 6.582 ( -4.175 -6.617 0.936) 7.880 7.239 ( 1.913 7.023 2.959) 7.857 7.443 ( -1.446 -2.683 10.975) 11.391 15.848 ( 2.371 2.594 -0.017) 3.515 18.421 ( 16.433 22.939 -28.083) 39.811 20.324 ( -1.503 -12.187 9.480) 15.513 ======================= Grid point 15 (10/116) ======================= q-point: ( 0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.145 ( 5.055 4.199 11.235) 13.015 1.417 ( 3.413 8.728 1.824) 9.547 1.594 ( -5.353 2.861 -2.063) 6.410 1.735 ( -2.079 6.501 1.972) 7.105 2.084 ( 3.702 -0.752 1.835) 4.200 2.266 ( 5.057 3.679 1.198) 6.367 2.513 ( -1.851 1.696 -0.892) 2.665 2.613 ( 0.883 1.062 -1.826) 2.289 2.911 ( -9.978 13.859 0.666) 17.091 3.114 ( -3.103 -4.205 -0.867) 5.297 3.893 ( 34.993 -0.396 -0.049) 34.995 4.460 ( 14.231 26.714 -0.113) 30.268 5.245 ( -7.702 -14.495 -0.286) 16.417 5.595 ( -6.308 2.026 0.095) 6.626 6.445 ( -4.424 -7.729 0.727) 8.935 6.545 ( 8.408 8.514 -2.822) 12.294 7.239 ( -8.618 -2.283 10.144) 13.505 7.542 ( 5.366 4.020 1.315) 6.833 15.908 ( 2.643 1.313 -0.480) 2.990 18.697 ( 12.146 16.532 -15.513) 25.719 20.248 ( 0.107 -11.454 4.413) 12.275 ======================= Grid point 16 (11/116) ======================= q-point: ( 0.50 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.320 ( 2.481 3.819 5.936) 7.482 1.404 ( -3.330 -3.793 -2.049) 5.448 1.587 ( -3.602 9.131 1.237) 9.894 1.758 ( -2.842 4.877 1.439) 5.825 2.123 ( 2.313 -3.178 1.581) 4.237 2.334 ( 0.959 0.400 -0.506) 1.156 2.499 ( -2.004 3.082 -0.197) 3.682 2.654 ( 1.827 1.619 -0.288) 2.457 2.891 ( -9.378 14.820 -0.066) 17.538 3.039 ( -0.917 -2.359 -0.615) 2.605 4.401 ( 25.675 -1.522 0.157) 25.720 4.845 ( 5.473 16.441 0.143) 17.329 4.952 ( -6.433 -19.462 -0.392) 20.502 5.497 ( -8.805 5.617 0.212) 10.446 6.331 ( -0.648 -6.565 0.041) 6.597 6.748 ( 8.821 9.041 -5.095) 13.620 7.093 ( -12.433 -4.699 8.832) 15.958 7.645 ( 2.265 2.201 0.207) 3.165 15.946 ( 1.580 -0.053 -0.650) 1.710 18.905 ( 5.279 11.646 -5.740) 14.016 20.176 ( 2.348 -10.834 0.062) 11.086 ======================= Grid point 17 (12/116) ======================= q-point: (-0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.190 ( -8.799 -3.820 -5.115) 10.871 1.487 ( 1.931 1.426 4.411) 5.022 1.582 ( -5.339 7.075 0.910) 8.910 1.755 ( -3.609 3.907 1.177) 5.447 2.126 ( 0.679 -3.968 1.715) 4.376 2.315 ( -1.975 -0.725 -2.259) 3.087 2.505 ( -0.963 3.186 0.372) 3.349 2.664 ( -1.077 -0.568 0.721) 1.415 2.883 ( -8.688 15.523 -0.727) 17.804 3.046 ( 2.964 0.210 0.007) 2.971 4.401 ( -11.446 -23.069 0.116) 25.753 4.844 ( -16.795 3.424 0.022) 17.141 4.955 ( 20.243 -4.092 0.011) 20.653 5.500 ( -0.458 10.346 0.533) 10.369 6.323 ( 5.461 -2.784 -0.694) 6.169 6.835 ( -11.306 -0.000 0.395) 11.313 6.958 ( 4.268 2.255 -1.056) 4.941 7.647 ( -3.202 -0.689 0.263) 3.286 15.947 ( -0.363 -0.997 -0.545) 1.192 18.999 ( -3.410 6.662 3.398) 8.219 20.130 ( 5.258 -8.779 -4.519) 11.186 ======================= Grid point 18 (13/116) ======================= q-point: (-0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.959 ( -10.263 -4.081 -6.010) 12.574 1.391 ( -12.873 1.624 -0.449) 12.983 1.648 ( 0.573 3.802 2.920) 4.828 1.730 ( -4.977 3.375 1.433) 6.182 2.073 ( -4.055 -4.726 0.142) 6.229 2.227 ( -4.777 -1.411 -2.259) 5.469 2.528 ( 0.042 2.070 0.473) 2.124 2.651 ( -0.186 -0.409 1.851) 1.904 2.893 ( -7.302 15.797 -1.070) 17.436 3.117 ( 4.520 1.059 -0.361) 4.656 3.898 ( -16.774 -30.583 0.305) 34.882 4.464 ( -29.858 1.067 0.248) 29.878 5.248 ( 16.422 -0.711 0.052) 16.437 5.598 ( 1.168 6.124 0.357) 6.245 6.429 ( 8.539 0.319 -0.868) 8.589 6.596 ( -13.579 -3.060 1.558) 14.007 7.069 ( 5.570 3.844 -4.785) 8.288 7.536 ( -8.288 -2.579 0.115) 8.681 15.910 ( -2.396 -1.226 -0.270) 2.705 18.978 ( -9.805 2.685 11.294) 15.195 20.115 ( 6.350 -5.928 -8.522) 12.169 ======================= Grid point 19 (14/116) ======================= q-point: (-0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.701 ( -11.953 -3.426 -5.528) 13.608 1.145 ( -18.184 1.234 -0.671) 18.238 1.597 ( -13.910 -1.959 0.555) 14.058 1.662 ( -6.734 2.989 1.293) 7.480 1.923 ( -6.810 -3.064 -1.376) 7.594 2.142 ( -2.985 -1.244 -0.192) 3.240 2.543 ( -0.641 1.459 0.168) 1.603 2.662 ( -0.554 -0.339 1.213) 1.376 2.930 ( -5.777 15.453 -0.925) 16.523 3.194 ( 4.149 0.656 -0.898) 4.296 3.345 ( -15.490 -27.892 0.837) 31.915 3.953 ( -32.087 0.787 0.516) 32.101 5.466 ( 10.722 0.014 -0.006) 10.722 5.652 ( 0.686 2.234 0.064) 2.338 6.391 ( -9.241 -1.600 0.422) 9.388 6.567 ( 7.656 0.827 -0.536) 7.719 7.141 ( 2.987 2.177 -2.739) 4.600 7.348 ( -10.754 -2.684 -1.062) 11.135 15.848 ( -3.685 -0.774 -0.015) 3.766 18.909 ( -11.083 0.944 15.284) 18.903 20.100 ( 4.641 -3.313 -10.185) 11.673 ======================= Grid point 20 (15/116) ======================= q-point: (-0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.451 ( -13.347 0.000 0.000) 13.347 0.815 ( -22.493 0.000 0.000) 22.493 1.214 ( -28.357 0.000 0.000) 28.357 1.563 ( -8.215 0.000 0.000) 8.215 1.752 ( -12.147 0.000 0.000) 12.147 2.106 ( -0.771 0.000 0.000) 0.771 2.535 ( -1.336 0.000 0.000) 1.336 2.619 ( -3.973 0.000 0.000) 3.973 2.857 ( -20.013 0.000 0.000) 20.013 3.024 ( -0.844 0.000 0.000) 0.844 3.255 ( 3.468 -0.000 -0.000) 3.468 3.538 ( -16.831 0.000 0.000) 16.831 5.601 ( 5.945 -0.000 -0.000) 5.945 5.672 ( 0.635 -0.000 -0.000) 0.635 6.272 ( -4.698 0.000 0.000) 4.698 6.675 ( 5.177 -0.000 -0.000) 5.177 7.138 ( -11.072 0.000 0.000) 11.072 7.188 ( 2.156 -0.000 -0.000) 2.156 15.783 ( -3.664 0.000 0.000) 3.664 18.832 ( -7.531 0.000 0.000) 7.531 20.084 ( 1.436 -0.000 -0.000) 1.436 ======================= Grid point 23 (16/116) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.845 ( -0.000 6.373 18.154) 19.240 0.986 ( -0.000 17.134 6.959) 18.493 1.391 ( -0.000 24.418 2.587) 24.555 1.748 ( -0.000 5.537 8.056) 9.775 1.881 ( -0.000 8.008 4.226) 9.055 2.068 ( 0.000 2.304 -2.829) 3.648 2.476 ( 0.000 0.805 -2.001) 2.157 2.650 ( -0.000 3.742 -0.776) 3.821 2.793 ( -0.000 1.244 -0.283) 1.276 3.223 ( 0.000 -1.102 -0.595) 1.252 3.282 ( -0.000 28.055 0.586) 28.061 3.543 ( -0.000 13.751 -2.742) 14.022 5.588 ( 0.000 -6.116 0.263) 6.121 5.664 ( 0.000 -1.832 0.590) 1.924 6.286 ( -0.000 4.940 -0.332) 4.951 6.652 ( 0.000 -6.266 0.638) 6.298 7.145 ( -0.000 13.776 -1.263) 13.834 7.544 ( -0.000 -10.774 19.173) 21.993 15.820 ( -0.000 2.543 0.856) 2.683 18.041 ( 0.000 42.725 -41.385) 59.482 20.355 ( -0.000 -19.144 12.175) 22.688 ======================= Grid point 24 (17/116) ======================= q-point: ( 0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.029 ( 1.472 6.331 15.297) 16.621 1.259 ( 6.805 14.054 5.559) 16.575 1.633 ( 2.551 15.558 1.819) 15.870 1.803 ( -3.300 2.854 3.649) 5.688 1.980 ( 3.128 1.419 3.897) 5.195 2.113 ( 2.307 6.457 -0.806) 6.904 2.516 ( 3.030 0.405 -1.179) 3.276 2.654 ( -1.850 1.764 -1.462) 2.945 2.900 ( 16.675 -1.694 -0.048) 16.761 3.181 ( -1.155 -3.738 -0.800) 3.993 3.359 ( -15.802 24.904 -0.423) 29.498 3.934 ( 17.113 28.929 -0.863) 33.622 5.468 ( -5.464 -9.601 0.001) 11.047 5.666 ( 1.130 -1.314 0.532) 1.813 6.360 ( 2.750 6.959 -0.799) 7.525 6.571 ( -2.357 -8.050 0.684) 8.416 7.293 ( 3.029 12.677 -0.833) 13.061 7.537 ( -3.727 -8.483 16.415) 18.849 15.847 ( 0.650 1.830 -0.054) 1.943 18.264 ( 10.548 32.781 -29.333) 45.236 20.243 ( 0.108 -18.045 7.536) 19.555 ======================= Grid point 25 (18/116) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.207 ( 2.362 5.097 11.865) 13.128 1.470 ( 1.423 8.067 1.846) 8.397 1.723 ( -4.329 7.589 0.098) 8.738 1.811 ( -0.318 2.007 2.635) 3.328 2.047 ( 2.101 -1.179 3.267) 4.059 2.235 ( 4.526 5.371 -0.133) 7.025 2.535 ( 0.563 0.403 -0.607) 0.921 2.630 ( -1.734 3.230 -1.119) 3.833 3.095 ( -1.346 -5.833 -1.982) 6.306 3.289 ( 8.910 10.720 1.455) 14.015 3.371 ( 6.780 16.125 -0.643) 17.505 4.471 ( 15.156 26.418 -0.036) 30.457 5.236 ( -8.675 -14.920 -0.263) 17.261 5.671 ( -0.723 0.825 0.423) 1.175 6.432 ( -4.031 -9.901 0.344) 10.695 6.497 ( 5.492 8.673 -1.894) 10.439 7.420 ( -4.135 4.553 6.433) 8.900 7.517 ( 1.497 -1.580 6.300) 6.665 15.877 ( 1.808 0.782 -0.820) 2.134 18.570 ( 12.785 24.879 -18.926) 33.773 20.122 ( 1.004 -17.888 3.973) 18.351 ======================= Grid point 26 (19/116) ======================= q-point: ( 0.50 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.361 ( 3.019 4.112 8.489) 9.904 1.448 ( -6.352 -0.617 -2.427) 6.828 1.750 ( -3.838 9.306 1.495) 10.177 1.824 ( -0.757 0.575 1.226) 1.551 2.074 ( 1.401 -3.392 3.076) 4.788 2.314 ( 2.080 1.042 -1.417) 2.724 2.557 ( 0.020 2.839 0.497) 2.882 2.655 ( 0.131 4.181 0.039) 4.184 3.007 ( -0.847 -4.369 -2.203) 4.966 3.317 ( -16.109 27.072 0.573) 31.508 3.896 ( 33.869 0.310 0.338) 33.872 4.878 ( 3.779 5.519 0.064) 6.689 4.912 ( -5.602 -8.836 -0.190) 10.463 5.662 ( -4.052 4.849 0.532) 6.342 6.269 ( -2.653 -11.100 -0.221) 11.415 6.672 ( 7.340 8.977 -3.469) 12.104 7.325 ( -12.069 -3.102 9.624) 15.745 7.621 ( 4.061 3.323 0.011) 5.247 15.907 ( 2.183 -0.252 -1.040) 2.432 18.878 ( 10.201 20.354 -10.128) 24.918 19.994 ( 2.428 -18.467 1.053) 18.655 ======================= Grid point 27 (20/116) ======================= q-point: (-0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.281 ( -9.105 -2.507 -2.781) 9.845 1.499 ( 3.048 3.653 5.784) 7.490 1.747 ( -4.881 5.100 -0.584) 7.083 1.820 ( -2.045 1.285 0.712) 2.518 2.081 ( 1.521 -3.879 2.734) 4.984 2.323 ( -0.198 0.378 -1.805) 1.854 2.575 ( -2.592 3.783 0.882) 4.670 2.675 ( -0.518 0.347 -0.097) 0.632 2.984 ( 2.882 -1.301 -0.956) 3.304 3.312 ( -16.517 27.706 0.336) 32.257 4.332 ( 5.275 -11.042 0.315) 12.241 4.558 ( 10.583 -16.382 -0.453) 19.508 5.059 ( -4.002 6.493 0.159) 7.629 5.648 ( -5.391 8.690 0.765) 10.255 6.182 ( 4.721 -8.030 -0.726) 9.343 6.843 ( 6.970 7.503 -4.685) 11.262 7.119 ( -15.543 -3.788 6.685) 17.339 7.678 ( 0.026 0.987 0.093) 0.992 15.925 ( 1.339 -0.769 -0.792) 1.736 19.125 ( 2.544 16.592 -1.666) 16.869 19.883 ( 6.069 -17.402 -2.477) 18.595 ======================= Grid point 28 (21/116) ======================= q-point: (-0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.079 ( -10.865 -1.907 -2.140) 11.237 1.559 ( -4.322 1.179 1.859) 4.850 1.720 ( -2.419 5.501 0.582) 6.038 1.793 ( -1.494 -1.071 0.033) 1.839 2.078 ( -0.426 -2.784 1.357) 3.126 2.284 ( -3.707 0.246 -1.443) 3.985 2.561 ( -2.060 1.719 0.161) 2.688 2.662 ( -0.602 -0.458 0.528) 0.922 3.042 ( 4.490 0.301 -0.240) 4.506 3.305 ( -16.229 27.311 0.015) 31.769 3.890 ( -16.852 -29.498 -0.024) 33.973 4.886 ( -18.778 1.288 -0.218) 18.824 4.908 ( 22.779 -1.363 0.252) 22.821 5.658 ( -2.127 4.573 0.397) 5.059 6.262 ( 10.090 -1.941 -0.499) 10.287 6.841 ( -16.797 0.130 0.166) 16.798 6.984 ( 5.748 1.267 -0.572) 5.913 7.638 ( -5.209 -0.460 0.163) 5.231 15.923 ( -0.419 -0.615 -0.338) 0.817 19.218 ( -6.973 8.302 4.265) 11.650 19.860 ( 10.154 -9.586 -4.933) 14.810 ======================= Grid point 29 (22/116) ======================= q-point: (-0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.871 ( -12.253 0.000 0.000) 12.253 1.412 ( -13.431 0.000 0.000) 13.431 1.745 ( -1.952 0.000 0.000) 1.952 1.745 ( -3.516 0.000 0.000) 3.516 2.014 ( -5.965 0.000 0.000) 5.965 2.203 ( -5.038 0.000 0.000) 5.038 2.554 ( -0.132 0.000 0.000) 0.132 2.662 ( 0.523 -0.000 -0.000) 0.523 3.117 ( 4.166 -0.000 -0.000) 4.166 3.256 ( -13.590 0.000 0.000) 13.590 3.393 ( -16.390 0.000 0.000) 16.390 4.477 ( -29.788 0.000 0.000) 29.788 5.239 ( 17.139 -0.000 -0.000) 17.139 5.661 ( -0.283 0.000 0.000) 0.283 6.423 ( 9.939 -0.000 -0.000) 9.939 6.578 ( -14.386 0.000 0.000) 14.386 7.075 ( 4.769 -0.000 -0.000) 4.769 7.511 ( -9.714 0.000 0.000) 9.714 15.896 ( -2.374 0.000 0.000) 2.374 19.129 ( -9.666 0.000 0.000) 9.666 19.950 ( 7.649 -0.000 -0.000) 7.649 ======================= Grid point 34 (23/116) ======================= q-point: ( 0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.179 ( -0.000 6.337 12.839) 14.318 1.360 ( -0.000 12.994 6.376) 14.475 1.776 ( -0.000 12.605 2.812) 12.915 1.908 ( -0.000 2.209 4.531) 5.041 1.932 ( 0.000 -1.142 -0.358) 1.197 2.158 ( -0.000 5.508 0.790) 5.564 2.474 ( 0.000 1.566 -1.608) 2.244 2.677 ( 0.000 1.396 -1.406) 1.981 2.747 ( 0.000 -3.931 0.490) 3.962 3.135 ( 0.000 -4.950 -1.648) 5.217 3.909 ( -0.000 34.014 0.486) 34.017 3.920 ( -0.000 25.638 -1.205) 25.667 5.432 ( 0.000 -10.551 -0.382) 10.558 5.624 ( 0.000 -3.410 0.662) 3.473 6.403 ( -0.000 7.944 -0.723) 7.976 6.516 ( 0.000 -8.793 0.599) 8.813 7.373 ( -0.000 11.044 -1.642) 11.165 7.600 ( -0.000 -7.932 15.958) 17.821 15.851 ( 0.000 0.517 -0.558) 0.761 18.306 ( 0.000 31.974 -24.893) 40.521 20.106 ( 0.000 -19.249 5.292) 19.963 ======================= Grid point 35 (24/116) ======================= q-point: ( 0.40 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.309 ( 0.316 4.901 9.471) 10.669 1.540 ( 1.857 8.715 3.740) 9.664 1.844 ( -3.507 2.554 0.060) 4.339 1.875 ( -2.455 4.839 3.677) 6.555 2.014 ( 3.592 -0.850 2.666) 4.553 2.217 ( 1.982 3.316 -1.128) 4.024 2.507 ( 2.103 0.189 -0.856) 2.278 2.677 ( -0.443 2.917 -0.732) 3.040 2.868 ( 18.238 -2.020 0.591) 18.359 3.074 ( -0.024 -3.837 -1.663) 4.182 3.896 ( -17.895 29.534 -0.065) 34.532 4.463 ( 15.739 25.868 0.070) 30.280 5.238 ( -8.305 -14.458 -0.530) 16.682 5.636 ( 3.966 -2.676 0.483) 4.809 6.405 ( -3.427 -9.386 0.345) 9.998 6.499 ( 2.814 8.277 -1.178) 8.822 7.473 ( 3.312 5.951 -0.916) 6.871 7.602 ( -4.453 -4.089 12.413) 13.807 15.852 ( 0.773 -0.210 -1.054) 1.324 18.511 ( 8.423 26.314 -18.062) 33.009 19.957 ( 0.310 -19.033 3.395) 19.336 ======================= Grid point 36 (25/116) ======================= q-point: ( 0.50 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.411 ( 1.196 2.894 6.082) 6.840 1.553 ( -6.351 2.281 -0.681) 6.783 1.840 ( -1.817 -1.038 1.581) 2.622 1.896 ( -2.181 7.502 1.815) 8.020 2.053 ( 0.734 -2.638 3.513) 4.454 2.261 ( 3.076 0.146 -2.752) 4.130 2.549 ( 2.883 1.583 0.239) 3.298 2.710 ( -0.016 4.033 0.562) 4.072 2.960 ( -0.880 -4.564 -2.424) 5.242 3.346 ( 31.459 0.814 0.901) 31.483 3.887 ( -17.420 29.550 0.204) 34.303 4.861 ( 0.486 -1.012 0.156) 1.133 4.925 ( -2.231 -2.706 -0.354) 3.525 5.700 ( 4.147 1.655 0.516) 4.495 6.231 ( -6.024 -10.453 -0.216) 12.066 6.630 ( 5.098 7.249 -1.856) 9.054 7.523 ( -6.126 -5.014 8.679) 11.746 7.589 ( 1.878 5.547 -0.793) 5.910 15.862 ( 1.768 -0.517 -1.045) 2.118 18.816 ( 12.827 21.537 -11.055) 27.397 19.800 ( 0.023 -18.932 2.147) 19.054 ======================= Grid point 37 (26/116) ======================= q-point: (-0.40 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.394 ( -7.818 -0.906 -0.783) 7.909 1.528 ( 1.350 3.087 3.419) 4.800 1.784 ( -2.290 -1.744 -0.845) 3.000 1.926 ( -3.923 4.894 0.529) 6.294 2.051 ( 0.393 -2.834 2.653) 3.902 2.292 ( 2.638 -0.148 -1.632) 3.105 2.619 ( 2.327 2.045 0.845) 3.211 2.720 ( -3.726 1.633 0.228) 4.075 2.912 ( 2.262 -2.239 -1.331) 3.450 3.881 ( -12.959 29.060 0.698) 31.827 3.908 ( 29.025 1.590 0.001) 29.068 4.439 ( -14.932 -26.934 -0.420) 30.799 5.120 ( 3.419 6.008 0.143) 6.914 5.807 ( 0.356 9.521 1.055) 9.586 6.037 ( -2.075 -12.100 -0.998) 12.317 6.767 ( 6.336 4.117 -1.730) 7.752 7.371 ( -13.095 -1.817 4.161) 13.860 7.664 ( 2.724 1.382 -0.255) 3.065 15.885 ( 2.106 -0.442 -0.580) 2.229 19.170 ( 12.592 19.575 -4.665) 23.738 19.630 ( 0.028 -19.380 1.052) 19.408 ======================= Grid point 38 (27/116) ======================= q-point: (-0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.236 ( -10.012 0.000 0.000) 10.012 1.590 ( 1.586 -0.000 -0.000) 1.586 1.750 ( -0.088 0.000 0.000) 0.088 1.863 ( -6.092 0.000 0.000) 6.092 2.060 ( 1.175 -0.000 -0.000) 1.175 2.312 ( 0.030 -0.000 -0.000) 0.030 2.636 ( -5.515 0.000 0.000) 5.515 2.661 ( 0.749 -0.000 -0.000) 0.749 2.965 ( 4.725 -0.000 -0.000) 4.725 3.846 ( -20.397 0.000 0.000) 20.397 3.915 ( -14.837 0.000 0.000) 14.837 4.454 ( 30.467 -0.000 -0.000) 30.467 5.117 ( -7.317 0.000 0.000) 7.317 5.767 ( -8.154 0.000 0.000) 8.154 6.072 ( 10.828 -0.000 -0.000) 10.828 6.886 ( 6.517 -0.000 -0.000) 6.517 7.127 ( -16.871 0.000 0.000) 16.871 7.687 ( -0.810 0.000 0.000) 0.810 15.910 ( 1.321 -0.000 -0.000) 1.321 19.412 ( -7.191 0.000 0.000) 7.191 19.557 ( 16.144 -0.000 -0.000) 16.144 ======================= Grid point 45 (28/116) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.396 ( -0.000 3.065 5.681) 6.455 1.634 ( -0.000 7.854 4.669) 9.137 1.905 ( 0.000 2.218 -2.276) 3.178 1.957 ( -0.000 -0.272 0.621) 0.678 1.985 ( -0.000 1.860 7.236) 7.471 2.216 ( 0.000 1.368 -2.318) 2.692 2.481 ( 0.000 0.928 -1.198) 1.515 2.694 ( -0.000 2.023 -1.008) 2.261 2.695 ( 0.000 -2.403 1.125) 2.654 3.038 ( 0.000 -2.526 -1.159) 2.779 4.384 ( -0.000 23.136 0.026) 23.136 4.494 ( -0.000 25.724 0.171) 25.724 5.182 ( 0.000 -14.744 -0.947) 14.775 5.546 ( 0.000 -5.667 0.532) 5.692 6.359 ( 0.000 -7.621 0.330) 7.628 6.544 ( -0.000 7.237 -0.842) 7.286 7.474 ( -0.000 0.927 0.610) 1.110 7.687 ( -0.000 -0.489 7.831) 7.847 15.834 ( 0.000 -0.691 -1.052) 1.258 18.560 ( 0.000 21.426 -13.472) 25.310 19.808 ( 0.000 -16.379 2.553) 16.577 ======================= Grid point 46 (29/116) ======================= q-point: ( 0.50 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.447 ( 0.517 1.349 2.688) 3.052 1.674 ( -5.284 2.610 0.731) 5.939 1.894 ( -2.508 1.200 2.336) 3.632 1.964 ( 1.189 1.810 -1.279) 2.515 2.045 ( 0.471 -0.614 4.678) 4.741 2.204 ( 0.728 -0.183 -3.096) 3.185 2.509 ( 3.022 0.529 -0.167) 3.073 2.717 ( 1.515 1.238 -0.491) 2.017 2.840 ( 15.049 -0.974 0.125) 15.081 3.022 ( 3.613 -0.625 -0.194) 3.671 4.407 ( -14.230 22.714 0.230) 26.804 4.839 ( 7.437 8.903 0.359) 11.606 4.929 ( -8.306 -13.559 -0.809) 15.922 5.580 ( 8.288 -2.988 0.220) 8.813 6.258 ( -5.215 -4.987 0.073) 7.216 6.615 ( 2.452 4.245 -0.699) 4.951 7.505 ( 2.850 -0.972 1.241) 3.257 7.693 ( -4.039 0.918 3.149) 5.204 15.829 ( 0.911 -0.475 -0.656) 1.219 18.732 ( 9.265 13.082 -7.025) 17.502 19.682 ( -1.275 -11.118 1.611) 11.307 ======================= Grid point 47 (30/116) ======================= q-point: (-0.40 -0.60 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.469 ( -0.706 0.000 0.000) 0.706 1.579 ( -5.748 0.000 0.000) 5.748 1.833 ( -4.723 0.000 0.000) 4.723 1.998 ( -0.749 0.000 0.000) 0.749 2.048 ( -0.608 0.000 0.000) 0.608 2.227 ( 3.648 -0.000 -0.000) 3.648 2.575 ( 4.031 -0.000 -0.000) 4.031 2.753 ( 1.553 -0.000 -0.000) 1.553 2.894 ( -2.086 0.000 0.000) 2.086 3.361 ( 31.510 -0.000 -0.000) 31.510 4.352 ( -12.244 0.000 0.000) 12.244 4.517 ( -19.046 0.000 0.000) 19.046 5.064 ( 7.431 -0.000 -0.000) 7.431 5.731 ( 10.354 -0.000 -0.000) 10.354 6.107 ( -9.651 0.000 0.000) 9.651 6.691 ( 4.647 -0.000 -0.000) 4.647 7.527 ( -3.218 0.000 0.000) 3.218 7.641 ( -1.417 0.000 0.000) 1.417 15.847 ( 1.815 -0.000 -0.000) 1.815 18.990 ( 16.130 -0.000 -0.000) 16.130 19.588 ( -3.607 0.000 0.000) 3.607 ======================= Grid point 58 (31/116) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.457 ( -0.000 0.000 0.000) 0.000 1.751 ( -0.000 0.000 0.000) 0.000 1.914 ( -0.000 -0.000 0.000) 0.000 1.947 ( 0.000 -0.000 -0.000) 0.000 2.069 ( -0.000 0.000 0.000) 0.000 2.189 ( 0.000 0.000 -0.000) 0.000 2.480 ( -0.000 0.000 0.000) 0.000 2.682 ( -0.000 0.000 0.000) 0.000 2.707 ( 0.000 -0.000 0.000) 0.000 3.012 ( -0.000 0.000 0.000) 0.000 4.705 ( -0.000 0.000 0.000) 0.000 4.773 ( -0.000 -0.000 0.000) 0.000 4.932 ( 0.000 -0.000 0.000) 0.000 5.471 ( -0.000 0.000 0.000) 0.000 6.281 ( -0.000 0.000 0.000) 0.000 6.614 ( -0.000 0.000 0.000) 0.000 7.478 ( -0.000 -0.000 0.000) 0.000 7.741 ( -0.000 0.000 0.000) 0.000 15.817 ( -0.000 0.000 0.000) 0.000 18.691 ( -0.000 0.000 0.000) 0.000 19.647 ( -0.000 -0.000 0.000) 0.000 ======================= Grid point 116 (32/116) ======================= 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 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.320 ( -0.000 0.000 15.528) 15.528 0.320 ( -0.000 0.000 15.528) 15.528 0.596 ( -0.000 0.000 28.981) 28.981 1.478 ( -0.000 0.000 7.774) 7.774 1.478 ( -0.000 0.000 7.774) 7.774 2.122 ( 0.000 -0.000 -3.481) 3.481 2.376 ( 0.000 -0.000 -0.362) 0.362 2.492 ( 0.000 -0.000 -1.402) 1.402 2.492 ( 0.000 -0.000 -1.402) 1.402 3.039 ( -0.000 0.000 0.171) 0.171 3.039 ( -0.000 0.000 0.171) 0.171 3.594 ( 0.000 -0.000 -4.384) 4.384 5.693 ( -0.000 0.000 0.563) 0.563 5.693 ( -0.000 0.000 0.563) 0.563 6.210 ( -0.000 0.000 0.167) 0.167 6.767 ( -0.000 0.000 0.845) 0.845 6.767 ( -0.000 0.000 0.845) 0.845 8.201 ( -0.000 0.000 4.494) 4.494 15.729 ( -0.000 0.000 1.505) 1.505 15.729 ( -0.000 0.000 1.505) 1.505 21.029 ( 0.000 -0.000 -0.154) 0.154 ======================= Grid point 117 (33/116) ======================= q-point: ( 0.20 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.613 ( 14.641 8.453 9.522) 19.402 0.777 ( 5.259 3.037 22.484) 23.289 0.891 ( 23.721 13.695 9.249) 28.910 1.524 ( 1.131 0.653 7.182) 7.300 1.718 ( 11.066 6.389 8.505) 15.350 2.073 ( -0.524 -0.302 -3.121) 3.179 2.488 ( 1.763 1.018 -1.271) 2.400 2.555 ( 4.840 2.794 -1.563) 5.803 2.571 ( 14.749 8.515 -0.470) 17.037 3.041 ( 0.922 0.532 0.413) 1.142 3.118 ( 6.318 3.647 -3.249) 7.986 3.488 ( -4.489 -2.592 -2.272) 5.659 5.669 ( -2.522 -1.456 0.542) 2.962 5.689 ( -0.842 -0.486 0.652) 1.171 6.226 ( 1.529 0.883 0.112) 1.769 6.750 ( -2.355 -1.360 1.141) 2.949 6.888 ( 8.934 5.158 -0.940) 10.359 7.837 ( -20.542 -11.860 22.055) 32.389 15.750 ( 1.485 0.857 1.232) 2.111 16.926 ( 66.549 38.422 -46.006) 89.563 20.784 ( -15.908 -9.185 10.544) 21.180 ======================= Grid point 118 (34/116) ======================= q-point: ( 0.30 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.980 ( 13.551 7.824 6.515) 16.950 0.996 ( 3.236 1.868 19.493) 19.848 1.405 ( 16.352 9.441 2.221) 19.012 1.600 ( 1.571 0.907 5.816) 6.092 1.939 ( 5.415 3.126 4.635) 7.783 2.088 ( 3.615 2.087 -1.987) 4.623 2.497 ( 0.520 0.300 -1.600) 1.709 2.619 ( 0.691 0.399 -1.153) 1.403 2.821 ( 2.358 1.362 0.302) 2.740 3.247 ( 1.332 0.769 -0.525) 1.626 3.269 ( 23.559 13.602 0.303) 27.205 3.492 ( 12.824 7.404 -3.036) 15.116 5.586 ( -5.445 -3.144 0.176) 6.290 5.661 ( -2.191 -1.265 0.528) 2.585 6.286 ( 4.281 2.472 -0.329) 4.954 6.680 ( -4.817 -2.781 1.235) 5.697 7.099 ( 10.275 5.932 -0.539) 11.877 7.650 ( -11.023 -6.364 18.247) 22.247 15.805 ( 2.861 1.652 0.532) 3.346 17.756 ( 38.768 22.383 -34.033) 56.234 20.569 ( -10.364 -5.983 8.780) 14.843 ======================= Grid point 119 (35/116) ======================= q-point: ( 0.40 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.178 ( 3.170 1.830 14.068) 14.536 1.277 ( 9.967 5.755 4.921) 12.517 1.567 ( -0.236 -0.136 -1.712) 1.734 1.666 ( 1.193 0.689 4.683) 4.881 2.087 ( 4.222 2.438 3.899) 6.243 2.196 ( 7.310 4.220 -0.231) 8.444 2.488 ( -0.396 -0.228 -1.751) 1.810 2.594 ( -0.498 -0.287 -2.132) 2.208 2.801 ( -2.275 -1.313 0.644) 2.704 3.174 ( -4.523 -2.611 -1.391) 5.405 3.882 ( 29.318 16.927 0.175) 33.855 3.927 ( 23.211 13.401 -0.527) 26.807 5.432 ( -8.702 -5.024 -0.354) 10.054 5.595 ( -4.312 -2.490 0.373) 4.993 6.410 ( 7.555 4.362 -1.407) 8.836 6.561 ( -6.554 -3.784 0.993) 7.633 7.283 ( 4.127 2.383 2.824) 5.540 7.569 ( -4.967 -2.867 11.351) 12.718 15.873 ( 3.118 1.800 -0.333) 3.616 18.268 ( 26.285 15.176 -20.800) 36.795 20.426 ( -7.121 -4.111 4.229) 9.246 ======================= Grid point 120 (36/116) ======================= q-point: ( 0.50 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.321 ( 2.411 1.392 8.397) 8.847 1.467 ( 4.627 2.672 3.408) 6.337 1.475 ( -5.171 -2.986 -1.243) 6.099 1.712 ( 0.301 0.174 4.032) 4.047 2.163 ( 1.325 0.765 2.947) 3.320 2.317 ( 2.559 1.478 -0.935) 3.100 2.464 ( -0.522 -0.301 -1.213) 1.354 2.615 ( 3.223 1.861 -0.881) 3.824 2.761 ( -1.561 -0.901 0.180) 1.812 3.075 ( -3.221 -1.860 -1.286) 3.935 4.402 ( 19.549 11.287 0.177) 22.574 4.468 ( 22.920 13.233 0.155) 26.466 5.207 ( -11.233 -6.486 -0.793) 12.995 5.473 ( -7.054 -4.073 0.527) 8.163 6.426 ( -5.597 -3.232 0.274) 6.469 6.584 ( 9.329 5.386 -3.141) 11.221 7.252 ( -9.488 -5.478 8.825) 14.069 7.611 ( 3.046 1.759 2.229) 4.164 15.928 ( 2.169 1.252 -1.043) 2.713 18.640 ( 17.726 10.234 -10.810) 23.148 20.306 ( -5.226 -3.017 -0.274) 6.041 ======================= Grid point 121 (37/116) ======================= q-point: (-0.40 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.253 ( -8.477 -4.894 -1.512) 9.905 1.501 ( 4.232 2.443 5.865) 7.634 1.513 ( -2.070 -1.195 1.818) 3.003 1.730 ( -1.068 -0.617 3.890) 4.081 2.188 ( -0.769 -0.444 2.538) 2.689 2.313 ( -1.076 -0.621 -3.030) 3.274 2.463 ( 1.023 0.591 -0.079) 1.184 2.669 ( 0.983 0.568 0.513) 1.246 2.735 ( -0.643 -0.371 -0.749) 1.054 3.038 ( 0.641 0.370 -0.600) 0.952 4.683 ( -0.461 -0.266 0.532) 0.752 4.766 ( 0.064 0.037 0.076) 0.106 5.020 ( 0.969 0.559 -0.932) 1.456 5.362 ( -0.007 -0.004 1.052) 1.052 6.351 ( -0.648 -0.374 -0.689) 1.017 6.743 ( 6.511 3.759 -5.175) 9.127 7.062 ( -11.368 -6.563 8.224) 15.490 7.658 ( -0.309 -0.178 0.518) 0.629 15.948 ( 0.392 0.226 -1.328) 1.403 18.889 ( 8.998 5.195 -2.217) 10.624 20.198 ( -2.961 -1.709 -4.999) 6.057 ======================= Grid point 122 (38/116) ======================= q-point: (-0.30 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.035 ( -10.408 -6.009 -1.297) 12.087 1.408 ( -8.100 -4.677 0.913) 9.398 1.630 ( 3.658 2.112 4.348) 6.062 1.716 ( -2.698 -1.558 4.226) 5.250 2.153 ( -4.339 -2.505 0.748) 5.066 2.240 ( -3.167 -1.828 -3.221) 4.873 2.499 ( 1.614 0.932 0.497) 1.929 2.673 ( -0.579 -0.334 1.643) 1.774 2.728 ( 0.897 0.518 -1.407) 1.747 3.084 ( 3.405 1.966 -0.562) 3.972 4.406 ( -18.862 -10.890 0.083) 21.780 4.472 ( -22.894 -13.218 0.335) 26.437 5.219 ( 11.472 6.623 -0.180) 13.248 5.481 ( 6.644 3.836 0.909) 7.725 6.394 ( 4.864 2.808 -1.108) 5.725 6.678 ( -9.454 -5.458 -1.923) 11.085 7.008 ( 2.636 1.522 3.052) 4.311 7.594 ( -5.690 -3.285 0.067) 6.571 15.927 ( -1.533 -0.885 -1.068) 2.068 19.001 ( 0.656 0.379 4.896) 4.954 20.114 ( -0.315 -0.182 -9.483) 9.490 ======================= Grid point 123 (39/116) ======================= q-point: (-0.20 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.790 ( -11.701 -6.756 0.671) 13.528 1.187 ( -12.642 -7.299 1.195) 14.647 1.664 ( -5.090 -2.939 2.425) 6.359 1.671 ( -4.258 -2.459 4.919) 6.955 1.992 ( -7.937 -4.582 -1.920) 9.364 2.166 ( -2.695 -1.556 -0.728) 3.197 2.520 ( 0.122 0.070 -0.253) 0.289 2.681 ( -0.092 -0.053 1.591) 1.594 2.763 ( 2.902 1.675 -1.050) 3.511 3.160 ( 3.744 2.161 -0.800) 4.396 3.888 ( -29.517 -17.041 0.417) 34.085 3.959 ( -21.087 -12.174 0.157) 24.349 5.438 ( 8.403 4.852 -0.005) 9.703 5.597 ( 3.606 2.082 0.488) 4.192 6.452 ( -9.067 -5.235 -0.718) 10.494 6.520 ( 6.560 3.788 -0.760) 7.613 7.104 ( 3.564 2.058 3.332) 5.295 7.422 ( -9.603 -5.544 -0.595) 11.104 15.873 ( -2.888 -1.667 -0.356) 3.353 18.991 ( -4.724 -2.727 4.813) 7.274 20.058 ( 1.263 0.729 -9.392) 9.505 ======================= Grid point 124 (40/116) ======================= 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 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.556 ( -11.382 -6.571 7.541) 15.152 0.884 ( -16.276 -9.397 2.779) 18.999 1.363 ( -21.849 -12.615 0.321) 25.231 1.600 ( -5.479 -3.164 5.906) 8.655 1.832 ( -9.088 -5.247 0.492) 10.505 2.110 ( -1.391 -0.803 -1.161) 1.982 2.508 ( -0.535 -0.309 -1.103) 1.264 2.655 ( -3.188 -1.841 0.315) 3.695 2.802 ( -1.090 -0.629 -0.523) 1.362 3.233 ( 3.117 1.800 -0.558) 3.643 3.272 ( -24.213 -13.980 0.373) 27.962 3.569 ( -12.860 -7.424 0.160) 14.850 5.584 ( 5.060 2.921 0.141) 5.845 5.655 ( 1.679 0.969 0.262) 1.956 6.296 ( -4.878 -2.816 -0.443) 5.650 6.647 ( 5.086 2.936 -0.152) 5.875 7.181 ( -8.440 -4.873 -2.856) 10.156 7.221 ( 1.010 0.583 10.821) 10.884 15.805 ( -3.164 -1.827 0.531) 3.692 18.802 ( -11.129 -6.425 -21.697) 25.217 20.090 ( 4.521 2.610 7.576) 9.201 ======================= Grid point 127 (41/116) ======================= q-point: ( 0.20 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.720 ( -0.000 16.040 10.883) 19.384 0.892 ( -0.000 28.127 8.297) 29.325 0.948 ( -0.000 -0.121 22.907) 22.908 1.696 ( -0.000 5.957 9.679) 11.365 1.705 ( -0.000 12.095 8.864) 14.996 2.043 ( 0.000 -1.330 -4.127) 4.336 2.452 ( 0.000 0.544 -2.080) 2.150 2.553 ( -0.000 5.734 -1.533) 5.935 2.566 ( -0.000 17.097 -0.553) 17.106 3.040 ( -0.000 1.357 0.445) 1.429 3.116 ( -0.000 7.226 -1.922) 7.477 3.468 ( 0.000 -3.607 -4.653) 5.888 5.675 ( 0.000 -2.905 0.670) 2.981 5.693 ( -0.000 -0.899 0.768) 1.182 6.227 ( -0.000 1.656 0.192) 1.667 6.748 ( 0.000 -3.278 1.117) 3.463 6.897 ( -0.000 10.760 -0.195) 10.762 7.980 ( -0.000 -20.642 18.449) 27.685 15.784 ( -0.000 2.114 2.000) 2.910 16.657 ( -0.000 69.271 -32.273) 76.420 20.814 ( 0.000 -19.110 6.762) 20.271 ======================= Grid point 128 (42/116) ======================= q-point: ( 0.30 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.001 ( 6.120 15.243 8.687) 18.581 1.102 ( 1.596 1.047 19.261) 19.355 1.308 ( 12.060 19.357 4.480) 23.243 1.741 ( -5.125 7.572 7.117) 11.586 1.937 ( 3.883 5.946 6.917) 9.913 2.027 ( 2.960 0.917 -3.424) 4.618 2.494 ( 2.375 1.000 -1.679) 3.076 2.595 ( 1.581 3.605 -1.299) 4.145 2.812 ( 10.302 13.395 -1.116) 16.935 3.045 ( -0.746 2.515 0.966) 2.795 3.239 ( 3.275 4.049 -1.348) 5.379 3.464 ( 6.762 13.553 -3.689) 15.589 5.611 ( -3.394 -5.528 0.376) 6.497 5.687 ( -0.642 -0.693 0.700) 1.176 6.264 ( 1.856 3.185 -0.007) 3.686 6.703 ( -1.920 -5.158 1.189) 5.631 7.050 ( 5.292 11.667 -0.550) 12.823 7.857 ( -8.398 -12.518 18.352) 23.749 15.809 ( -0.048 2.452 1.121) 2.696 17.291 ( 26.986 46.059 -30.634) 61.548 20.635 ( -4.682 -16.797 6.677) 18.672 ======================= Grid point 129 (43/116) ======================= q-point: ( 0.40 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.242 ( 2.596 1.010 14.822) 15.081 1.291 ( 4.468 12.475 5.733) 14.438 1.581 ( 1.505 7.293 0.584) 7.470 1.767 ( -3.089 5.075 5.092) 7.825 2.073 ( 3.307 3.528 5.883) 7.616 2.113 ( 6.581 4.239 -1.723) 8.016 2.503 ( -1.118 2.328 -1.486) 2.980 2.590 ( -1.379 -0.471 -2.263) 2.691 2.952 ( -8.731 13.260 0.191) 15.877 3.184 ( -2.533 -4.560 -2.656) 5.853 3.327 ( 32.353 -0.192 0.372) 32.356 3.922 ( 16.883 30.424 -0.304) 34.796 5.465 ( -5.921 -9.560 -0.120) 11.246 5.662 ( -2.913 0.360 0.511) 2.980 6.353 ( 4.500 5.291 -0.689) 6.980 6.602 ( -4.196 -7.062 0.961) 8.271 7.253 ( 6.390 10.058 -0.287) 11.919 7.733 ( -8.720 -8.505 15.430) 19.658 15.848 ( 1.724 1.819 -0.047) 2.507 17.900 ( 25.427 30.157 -22.592) 45.458 20.456 ( -3.848 -14.017 3.949) 15.062 ======================= Grid point 130 (44/116) ======================= q-point: ( 0.50 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.367 ( 1.384 1.560 10.186) 10.397 1.452 ( 0.750 1.505 1.834) 2.488 1.587 ( -4.397 7.224 1.545) 8.596 1.797 ( -2.563 3.796 3.801) 5.952 2.149 ( 2.052 -1.583 4.189) 4.926 2.266 ( 4.811 3.179 -1.190) 5.888 2.496 ( -1.984 3.538 -0.677) 4.112 2.580 ( 2.064 2.243 -1.456) 3.378 2.918 ( -10.060 13.093 -0.055) 16.511 3.083 ( -2.396 -3.784 -1.977) 4.896 3.897 ( 34.828 -0.187 0.345) 34.831 4.461 ( 14.414 26.936 0.257) 30.551 5.236 ( -7.966 -14.425 -0.520) 16.487 5.601 ( -6.396 1.992 0.491) 6.717 6.456 ( -4.695 -8.324 0.287) 9.561 6.497 ( 6.685 7.004 -1.888) 9.865 7.389 ( -2.153 3.637 3.583) 5.541 7.634 ( -3.613 -4.200 8.323) 9.999 15.892 ( 2.367 0.945 -1.050) 2.756 18.394 ( 20.229 21.911 -14.049) 32.965 20.293 ( -2.651 -12.566 0.231) 12.845 ======================= Grid point 131 (45/116) ======================= q-point: (-0.40 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.340 ( -7.630 -4.245 0.438) 8.742 1.495 ( 3.142 1.348 6.846) 7.653 1.624 ( -4.308 7.281 2.216) 8.746 1.806 ( -2.365 1.941 2.989) 4.278 2.175 ( 1.369 -3.482 2.694) 4.610 2.299 ( 0.155 0.250 -2.511) 2.528 2.500 ( -2.219 4.581 0.318) 5.100 2.652 ( 2.662 2.110 0.131) 3.400 2.881 ( -9.118 13.460 -0.854) 16.280 3.025 ( -0.678 -0.735 -0.690) 1.215 4.407 ( 25.848 -1.442 0.376) 25.891 4.850 ( 5.361 16.404 0.345) 17.261 4.940 ( -6.667 -19.128 -0.767) 20.271 5.508 ( -8.548 5.675 0.885) 10.298 6.325 ( -1.146 -7.092 -0.627) 7.212 6.661 ( 6.558 7.348 -3.421) 10.426 7.268 ( -13.306 -5.125 8.136) 16.417 7.659 ( 1.406 0.821 1.135) 1.985 15.923 ( 1.656 0.190 -1.599) 2.309 18.781 ( 13.141 16.578 -6.266) 22.063 20.135 ( -1.154 -11.395 -3.958) 12.118 ======================= Grid point 132 (46/116) ======================= q-point: (-0.30 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.152 ( -10.080 -5.407 1.665) 11.559 1.556 ( -6.809 1.453 2.677) 7.459 1.631 ( 1.275 4.209 3.704) 5.750 1.799 ( -2.386 0.753 2.844) 3.788 2.161 ( -0.516 -4.252 0.086) 4.284 2.264 ( -2.804 0.280 -1.546) 3.214 2.512 ( -0.928 3.224 0.306) 3.369 2.682 ( 0.024 -0.477 1.017) 1.124 2.865 ( -8.916 15.539 -0.989) 17.943 3.041 ( 2.623 1.080 -0.340) 2.857 4.404 ( -11.577 -23.286 0.149) 26.005 4.843 ( -15.661 3.079 -0.117) 15.961 4.954 ( 19.569 -3.339 -0.098) 19.852 5.517 ( -0.629 10.031 1.138) 10.114 6.305 ( 5.268 -2.705 -1.106) 6.025 6.750 ( -2.224 4.113 -5.092) 6.913 7.073 ( -7.680 -4.419 8.693) 12.412 7.651 ( -3.301 -0.886 0.004) 3.418 15.926 ( 0.009 -0.291 -1.531) 1.559 19.036 ( 3.834 11.205 0.114) 11.843 19.999 ( 1.642 -8.598 -8.169) 11.973 ======================= Grid point 133 (47/116) ======================= q-point: (-0.20 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.942 ( -11.528 -5.325 4.450) 13.455 1.405 ( -13.570 0.893 1.908) 13.732 1.709 ( -0.084 1.369 3.298) 3.572 1.779 ( -3.250 0.119 3.147) 4.525 2.054 ( -6.170 -4.208 -2.460) 7.863 2.206 ( -3.970 -0.305 0.507) 4.014 2.531 ( -0.003 1.760 -0.145) 1.766 2.681 ( 0.311 -1.036 0.921) 1.421 2.872 ( -7.686 16.414 -0.890) 18.146 3.108 ( 3.958 1.438 -0.415) 4.231 3.902 ( -16.435 -30.504 0.079) 34.650 4.467 ( -29.707 0.977 -0.007) 29.723 5.248 ( 16.475 -0.627 -0.036) 16.487 5.609 ( 0.824 5.605 0.681) 5.706 6.413 ( 8.653 0.909 -0.672) 8.727 6.583 ( -12.042 -1.605 -2.461) 12.395 7.099 ( 3.114 0.354 7.475) 8.105 7.533 ( -8.632 -2.525 -0.563) 9.011 15.898 ( -1.841 -0.504 -0.914) 2.116 19.087 ( -6.096 3.030 -2.214) 7.158 19.949 ( 5.123 -1.697 -6.233) 8.245 ======================= Grid point 134 (48/116) ======================= q-point: (-0.10 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.756 ( -11.222 -3.383 10.105) 15.475 1.169 ( -17.786 0.112 3.067) 18.049 1.608 ( -15.319 -3.705 0.750) 15.778 1.722 ( -4.991 -1.582 4.065) 6.629 1.922 ( -5.729 -1.322 1.429) 6.050 2.132 ( -3.769 -0.643 -0.798) 3.906 2.536 ( -1.070 1.846 -0.749) 2.262 2.672 ( -0.806 -1.718 -0.269) 1.917 2.910 ( -5.978 15.553 -0.895) 16.686 3.185 ( 3.727 0.700 0.004) 3.792 3.360 ( -14.500 -26.749 0.465) 30.430 3.951 ( -32.134 0.531 -0.617) 32.144 5.467 ( 10.779 -0.015 0.097) 10.779 5.656 ( 0.553 1.885 0.361) 1.997 6.381 ( -8.692 -1.165 -1.108) 8.840 6.562 ( 7.787 1.483 0.102) 7.927 7.218 ( 2.965 -1.274 9.459) 9.995 7.339 ( -10.201 -1.206 0.554) 10.287 15.848 ( -3.104 -0.619 -0.038) 3.165 18.828 ( -16.267 -4.333 -22.069) 27.757 20.075 ( 8.074 5.282 7.254) 12.071 ======================= Grid point 138 (49/116) ======================= q-point: ( 0.30 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.143 ( -0.000 14.831 8.193) 16.943 1.212 ( -0.000 0.519 17.411) 17.419 1.464 ( -0.000 22.108 4.524) 22.566 1.894 ( -0.000 3.054 5.874) 6.620 1.941 ( 0.000 -0.167 -1.383) 1.393 2.052 ( -0.000 7.891 4.156) 8.918 2.436 ( 0.000 1.113 -1.792) 2.109 2.626 ( -0.000 3.253 -1.624) 3.636 2.791 ( -0.000 1.940 0.080) 1.941 3.197 ( 0.000 -1.079 -2.357) 2.592 3.295 ( -0.000 27.807 0.720) 27.817 3.475 ( -0.000 16.811 -3.254) 17.123 5.593 ( 0.000 -6.689 0.171) 6.692 5.677 ( 0.000 -1.938 0.714) 2.065 6.284 ( -0.000 4.377 0.001) 4.377 6.671 ( 0.000 -6.618 1.172) 6.721 7.124 ( -0.000 13.222 -0.805) 13.246 7.917 ( -0.000 -13.144 16.870) 21.385 15.837 ( -0.000 1.037 0.857) 1.346 17.353 ( -0.000 49.214 -26.274) 55.788 20.529 ( 0.000 -20.349 5.742) 21.143 ======================= Grid point 139 (50/116) ======================= q-point: ( 0.40 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.322 ( 0.853 2.398 12.970) 13.217 1.380 ( 3.845 10.694 6.460) 13.072 1.679 ( 0.072 13.548 2.723) 13.819 1.859 ( -3.008 0.755 1.867) 3.620 2.030 ( 5.766 1.479 -0.145) 5.954 2.140 ( 0.001 5.163 4.371) 6.765 2.493 ( 3.853 0.752 -1.043) 4.062 2.617 ( -2.170 2.098 -2.190) 3.730 2.907 ( 16.647 -0.638 0.692) 16.674 3.141 ( -0.730 -4.425 -3.146) 5.478 3.352 ( -15.847 25.793 -0.088) 30.273 3.923 ( 17.756 30.095 -0.170) 34.943 5.466 ( -5.517 -10.083 -0.189) 11.495 5.676 ( 0.994 -1.451 0.509) 1.831 6.349 ( 2.159 6.144 -0.374) 6.523 6.588 ( -2.486 -8.527 0.983) 8.937 7.272 ( 3.686 12.102 -1.015) 12.691 7.861 ( -5.316 -11.014 14.732) 19.147 15.846 ( 0.205 0.522 -0.049) 0.563 17.750 ( 14.412 39.062 -20.997) 46.631 20.360 ( -1.217 -19.714 4.255) 20.205 ======================= Grid point 140 (51/116) ======================= q-point: ( 0.50 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.426 ( 1.189 0.732 9.555) 9.656 1.503 ( -2.282 3.970 1.715) 4.890 1.748 ( -3.545 9.217 2.203) 10.118 1.860 ( -0.981 0.211 2.119) 2.345 2.122 ( 3.110 -1.353 2.725) 4.351 2.219 ( 3.258 2.755 -0.629) 4.313 2.526 ( 1.520 0.922 -0.271) 1.799 2.611 ( -1.418 5.909 -0.651) 6.111 3.038 ( -1.299 -5.525 -3.414) 6.624 3.321 ( 5.512 12.425 1.590) 13.685 3.363 ( 10.199 14.579 -0.156) 17.793 4.474 ( 15.348 26.654 0.322) 30.758 5.229 ( -8.733 -15.089 -0.439) 17.440 5.680 ( -0.693 0.824 0.403) 1.150 6.438 ( -3.598 -8.992 0.235) 9.688 6.468 ( 3.443 6.055 -1.032) 7.042 7.438 ( 3.993 9.479 -0.616) 10.305 7.741 ( -7.857 -9.782 11.309) 16.891 15.860 ( 1.454 0.164 -0.828) 1.681 18.227 ( 17.909 30.269 -14.516) 38.048 20.180 ( -1.286 -18.537 1.901) 18.678 ======================= Grid point 141 (52/116) ======================= q-point: ( 0.60 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.428 ( -6.443 -2.428 0.665) 6.917 1.518 ( 1.526 1.608 7.047) 7.387 1.770 ( -4.098 4.914 0.143) 6.399 1.857 ( -1.492 1.229 2.145) 2.887 2.139 ( 0.606 -3.870 2.106) 4.448 2.269 ( 2.411 0.773 -2.357) 3.460 2.581 ( 0.879 3.273 2.031) 3.951 2.653 ( -0.540 5.344 -0.330) 5.382 2.955 ( 0.056 -3.559 -2.643) 4.433 3.331 ( -16.171 26.724 0.814) 31.246 3.903 ( 33.736 0.231 0.321) 33.738 4.882 ( -1.458 -4.528 0.301) 4.767 4.905 ( -0.449 1.241 -0.374) 1.371 5.675 ( -3.759 5.177 0.754) 6.442 6.261 ( -3.201 -11.792 -0.552) 12.231 6.617 ( 5.749 8.305 -2.080) 10.312 7.483 ( -10.227 -1.337 5.441) 11.662 7.641 ( 1.415 -1.901 2.325) 3.320 15.883 ( 1.997 0.027 -1.254) 2.358 18.692 ( 15.869 24.960 -8.007) 30.642 19.993 ( -1.055 -17.642 -1.065) 17.705 ======================= Grid point 142 (53/116) ======================= q-point: (-0.30 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.280 ( -8.977 -3.499 2.607) 9.981 1.604 ( 1.981 0.434 4.684) 5.104 1.730 ( -3.024 1.922 -1.141) 3.760 1.845 ( -3.167 1.095 1.760) 3.785 2.114 ( 0.581 -4.381 -0.376) 4.435 2.292 ( 0.180 1.469 -0.792) 1.679 2.596 ( -4.350 3.619 0.859) 5.724 2.678 ( 0.691 -0.173 0.671) 0.979 2.959 ( 3.701 0.061 -1.428) 3.968 3.322 ( -16.761 27.381 0.703) 32.112 4.340 ( 4.525 -11.587 0.426) 12.446 4.546 ( 11.294 -15.783 -0.695) 19.420 5.063 ( -4.109 6.276 0.166) 7.503 5.670 ( -5.526 8.564 1.314) 10.276 6.162 ( 4.794 -7.977 -1.219) 9.386 6.761 ( 3.757 7.775 -3.263) 9.231 7.259 ( -13.796 -7.083 7.038) 17.030 7.676 ( 0.110 0.658 -0.292) 0.728 15.904 ( 1.326 0.224 -1.280) 1.857 19.083 ( 8.406 20.887 -2.319) 22.634 19.810 ( 1.336 -15.643 -4.616) 16.364 ======================= Grid point 143 (54/116) ======================= q-point: (-0.20 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.116 ( -10.288 -2.944 5.465) 12.015 1.585 ( -5.654 -1.734 0.643) 5.949 1.746 ( 0.509 3.453 2.011) 4.028 1.804 ( -2.055 -2.489 1.091) 3.407 2.067 ( -1.224 -2.685 -2.210) 3.687 2.282 ( -3.112 1.210 0.995) 3.484 2.560 ( -2.334 1.498 -0.269) 2.786 2.676 ( -0.591 -1.471 0.803) 1.777 3.031 ( 4.588 1.392 -0.929) 4.883 3.310 ( -16.683 27.125 0.538) 31.849 3.889 ( -16.702 -29.670 -0.092) 34.048 4.874 ( -7.182 1.183 -0.724) 7.315 4.920 ( 11.253 -1.207 0.628) 11.335 5.670 ( -2.505 3.587 0.761) 4.441 6.251 ( 10.412 -0.910 -0.616) 10.469 6.758 ( -9.859 3.826 -4.958) 11.680 7.111 ( -0.820 -5.115 9.681) 10.980 7.632 ( -5.264 -0.298 -0.722) 5.322 15.909 ( -0.283 0.561 -0.973) 1.158 19.219 ( -7.712 5.872 -4.628) 10.741 19.778 ( 10.423 -1.164 -2.476) 10.776 ======================= Grid point 144 (55/116) ======================= q-point: (-0.10 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.979 ( -9.959 -0.760 9.700) 13.923 1.431 ( -12.111 -1.442 1.736) 12.319 1.734 ( -2.880 -5.684 -0.785) 6.420 1.765 ( -2.668 -0.103 1.717) 3.175 2.011 ( -3.400 1.492 0.375) 3.732 2.221 ( -6.230 0.492 1.274) 6.378 2.547 ( -0.252 0.142 -0.558) 0.629 2.652 ( -0.145 -1.781 -0.945) 2.022 3.116 ( 4.789 0.971 -0.271) 4.894 3.265 ( -13.650 2.731 0.868) 13.948 3.386 ( -16.670 -2.375 -0.670) 16.852 4.474 ( -30.021 -0.080 -0.246) 30.022 5.239 ( 17.164 -0.037 -0.027) 17.164 5.664 ( -0.309 -0.656 0.270) 0.773 6.426 ( 10.179 0.880 0.267) 10.220 6.544 ( -12.657 0.908 -2.603) 12.954 7.197 ( 5.126 -3.620 10.736) 12.435 7.502 ( -9.416 0.633 -0.713) 9.464 15.890 ( -2.155 0.725 -0.500) 2.328 18.941 ( -16.886 -2.984 -16.323) 23.674 20.023 ( 11.165 8.158 5.500) 14.882 ======================= Grid point 149 (56/116) ======================= q-point: ( 0.40 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.413 ( -0.000 0.432 10.070) 10.080 1.486 ( -0.000 11.372 5.760) 12.748 1.817 ( -0.000 8.662 1.549) 8.799 1.934 ( -0.000 4.584 -0.151) 4.587 1.965 ( -0.000 0.026 1.244) 1.244 2.199 ( -0.000 1.275 3.312) 3.549 2.444 ( 0.000 1.652 -1.379) 2.152 2.640 ( 0.000 2.145 -2.296) 3.142 2.764 ( 0.000 -3.399 1.173) 3.596 3.088 ( 0.000 -3.801 -2.777) 4.707 3.907 ( -0.000 26.599 -0.054) 26.599 3.916 ( -0.000 33.789 0.266) 33.790 5.422 ( 0.000 -11.160 -0.545) 11.173 5.635 ( 0.000 -3.483 0.371) 3.503 6.392 ( -0.000 7.261 -0.423) 7.274 6.533 ( 0.000 -9.298 1.046) 9.357 7.342 ( -0.000 10.671 -1.300) 10.750 7.890 ( -0.000 -11.045 12.272) 16.510 15.842 ( 0.000 -0.627 -0.335) 0.711 17.875 ( -0.000 38.079 -17.221) 41.793 20.203 ( 0.000 -20.954 4.439) 21.419 ======================= Grid point 150 (57/116) ======================= q-point: ( 0.50 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.468 ( 0.369 -0.551 6.141) 6.177 1.605 ( -2.158 6.017 2.720) 6.947 1.867 ( 0.124 4.535 2.614) 5.236 1.913 ( -3.969 2.242 0.213) 4.563 2.056 ( 4.691 1.431 -0.890) 4.985 2.210 ( -0.359 -0.970 1.903) 2.166 2.490 ( 3.283 0.891 -0.722) 3.478 2.656 ( 0.936 4.016 -1.363) 4.343 2.879 ( 15.410 -2.710 0.386) 15.651 3.041 ( 1.742 -1.900 -1.325) 2.898 3.899 ( -17.712 29.556 0.326) 34.458 4.467 ( 15.897 26.001 0.300) 30.477 5.226 ( -8.079 -14.736 -0.586) 16.815 5.642 ( 3.932 -2.779 0.058) 4.815 6.416 ( -3.823 -9.816 0.764) 10.561 6.480 ( 2.191 7.641 -0.846) 7.994 7.450 ( 3.347 7.581 -1.030) 8.351 7.822 ( -4.740 -9.850 8.785) 14.024 15.836 ( 0.591 -0.637 -0.488) 0.996 18.201 ( 10.302 32.381 -12.167) 36.093 20.031 ( -0.830 -20.029 3.918) 20.425 ======================= Grid point 151 (58/116) ======================= q-point: ( 0.60 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.488 ( -1.257 -1.330 1.482) 2.356 1.582 ( -3.998 0.983 3.755) 5.573 1.839 ( -4.630 -0.893 -1.840) 5.062 1.939 ( -1.239 4.852 2.768) 5.722 2.097 ( 1.988 -2.751 -1.386) 3.666 2.220 ( 2.002 0.143 0.305) 2.031 2.566 ( 4.019 1.804 1.498) 4.653 2.711 ( 1.063 4.041 -0.579) 4.218 2.915 ( -1.690 -2.911 -1.758) 3.797 3.359 ( 31.193 0.285 0.359) 31.196 3.895 ( -17.319 29.468 0.462) 34.184 4.867 ( -2.967 -6.533 0.435) 7.189 4.916 ( 1.384 2.730 -0.458) 3.094 5.706 ( 4.728 1.609 0.048) 4.994 6.231 ( -6.870 -10.819 0.146) 12.817 6.600 ( 4.276 7.576 -1.171) 8.778 7.569 ( 4.665 4.134 -0.547) 6.257 7.670 ( -8.996 -8.541 5.094) 13.410 15.847 ( 1.518 -0.103 -0.442) 1.585 18.632 ( 15.241 27.192 -6.942) 31.936 19.849 ( -2.101 -18.568 2.604) 18.867 ======================= Grid point 152 (59/116) ======================= q-point: (-0.30 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.407 ( -6.938 -1.301 1.816) 7.289 1.583 ( 1.158 -3.040 1.965) 3.800 1.756 ( -2.362 0.573 -1.768) 3.005 1.945 ( -3.665 2.574 1.347) 4.677 2.061 ( 0.019 -4.654 -1.633) 4.932 2.278 ( 2.685 1.902 0.237) 3.299 2.647 ( 2.883 -0.197 1.832) 3.422 2.715 ( -4.407 1.790 -0.708) 4.809 2.889 ( 2.647 0.091 -0.885) 2.793 3.893 ( -16.991 28.973 0.463) 33.591 3.908 ( 33.309 1.119 0.032) 33.328 4.432 ( -15.156 -26.940 -0.265) 30.912 5.123 ( 3.330 5.712 0.133) 6.613 5.827 ( 1.841 9.583 0.836) 9.794 6.017 ( -3.541 -12.251 -0.814) 12.778 6.739 ( 5.312 6.307 -1.029) 8.310 7.440 ( -12.141 -8.451 2.612) 15.022 7.658 ( 2.789 1.863 -0.346) 3.372 15.875 ( 1.814 0.616 -0.360) 1.950 19.096 ( 15.189 24.255 -2.528) 28.730 19.644 ( -3.416 -17.417 0.382) 17.753 ======================= Grid point 153 (60/116) ======================= q-point: (-0.20 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.290 ( -8.635 -0.713 4.816) 9.913 1.556 ( 1.643 -5.579 -3.109) 6.595 1.766 ( 0.779 2.237 1.286) 2.695 1.877 ( -6.183 -2.160 1.435) 6.704 2.027 ( 1.474 -1.096 -2.492) 3.095 2.323 ( 0.226 1.443 0.639) 1.594 2.625 ( -4.365 -1.187 -0.710) 4.579 2.679 ( -0.393 -0.504 1.362) 1.504 2.958 ( 4.371 1.465 -0.663) 4.658 3.852 ( -20.254 -5.669 0.545) 21.040 3.913 ( -14.915 4.872 -0.160) 15.692 4.453 ( 30.514 0.327 -0.184) 30.516 5.117 ( -7.285 -0.147 0.010) 7.287 5.773 ( -8.140 -2.305 0.526) 8.476 6.067 ( 10.893 2.207 -0.438) 11.123 6.856 ( 1.478 5.991 -2.406) 6.624 7.179 ( -10.018 -9.602 4.370) 14.548 7.681 ( -1.068 0.453 -0.497) 1.262 15.907 ( 1.033 1.266 -0.354) 1.672 19.370 ( -10.074 -2.045 -3.807) 10.962 19.572 ( 16.629 8.553 1.336) 18.748 ======================= Grid point 154 (61/116) ======================= q-point: (-0.10 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.189 ( -8.524 0.728 7.938) 11.671 1.509 ( 0.293 -3.697 -3.117) 4.844 1.724 ( -5.902 -7.172 0.904) 9.331 1.802 ( -1.141 -0.360 0.929) 1.515 2.047 ( 0.934 2.745 -0.636) 2.969 2.316 ( -2.870 0.701 1.079) 3.145 2.556 ( -2.007 -1.697 -0.245) 2.639 2.655 ( -2.107 -0.717 -0.163) 2.231 3.037 ( 4.635 0.770 -0.832) 4.771 3.308 ( -15.776 -27.479 0.301) 31.687 3.891 ( -17.116 29.334 0.141) 33.963 4.881 ( -13.593 -0.032 -0.365) 13.598 4.911 ( 17.470 0.119 0.244) 17.472 5.655 ( -2.009 -5.458 0.106) 5.817 6.269 ( 10.298 2.814 0.190) 10.677 6.758 ( -13.442 3.156 -4.985) 14.680 7.123 ( 5.894 -7.603 9.793) 13.728 7.629 ( -5.347 0.922 -0.599) 5.458 15.922 ( -0.644 1.597 -0.429) 1.775 19.077 ( -14.076 -5.365 -9.109) 17.603 19.948 ( 12.819 12.290 3.475) 18.095 ======================= Grid point 160 (62/116) ======================= q-point: ( 0.50 0.50 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.484 ( -0.000 -1.797 3.055) 3.544 1.704 ( -0.000 5.536 1.759) 5.808 1.900 ( -0.000 2.093 1.792) 2.756 1.955 ( 0.000 -0.902 -0.279) 0.944 2.025 ( 0.000 2.505 -4.567) 5.209 2.228 ( -0.000 -1.338 4.526) 4.720 2.454 ( 0.000 1.599 -1.510) 2.199 2.666 ( -0.000 3.287 -1.694) 3.698 2.721 ( 0.000 -2.973 1.253) 3.226 3.020 ( 0.000 -1.047 -0.603) 1.208 4.391 ( -0.000 23.349 0.653) 23.358 4.495 ( -0.000 25.626 -0.089) 25.626 5.165 ( 0.000 -14.841 -0.613) 14.854 5.549 ( 0.000 -5.702 -0.280) 5.709 6.371 ( 0.000 -8.273 0.889) 8.320 6.528 ( -0.000 7.297 -0.775) 7.338 7.467 ( -0.000 3.515 -0.643) 3.573 7.821 ( 0.000 -8.077 4.700) 9.345 15.823 ( 0.000 -0.614 0.016) 0.614 18.340 ( -0.000 28.862 -7.955) 29.938 19.889 ( 0.000 -18.268 5.273) 19.014 ======================= Grid point 161 (63/116) ======================= q-point: (-0.40 -0.50 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.478 ( 0.284 -2.597 0.293) 2.629 1.692 ( -4.965 0.907 0.952) 5.136 1.897 ( -4.719 -0.915 -2.552) 5.442 1.980 ( 3.639 1.800 3.171) 5.151 2.006 ( 1.605 -0.795 -6.467) 6.710 2.231 ( -1.325 -0.487 3.846) 4.097 2.510 ( 4.625 0.642 0.300) 4.679 2.702 ( 1.736 2.595 -0.956) 3.265 2.843 ( 13.289 -1.177 0.115) 13.342 3.019 ( 4.407 -0.225 -0.147) 4.415 4.413 ( -14.275 22.575 0.314) 26.711 4.849 ( 8.314 9.715 0.525) 12.798 4.915 ( -8.897 -14.155 -0.486) 16.726 5.576 ( 8.346 -2.996 -0.648) 8.891 6.266 ( -5.465 -5.532 0.726) 7.810 6.602 ( 2.275 5.268 -0.580) 5.767 7.507 ( 3.322 -0.668 -0.599) 3.441 7.738 ( -4.322 -5.387 0.949) 6.972 15.828 ( 0.751 0.063 0.546) 0.930 18.626 ( 9.519 22.475 -3.228) 24.620 19.754 ( -2.068 -14.421 5.329) 15.513 ======================= Grid point 162 (64/116) ======================= q-point: (-0.30 -0.50 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.443 ( -0.033 -3.381 -2.712) 4.335 1.609 ( -5.895 -2.510 2.686) 6.948 1.800 ( -3.255 1.297 -3.081) 4.666 1.979 ( 1.525 -1.889 -4.974) 5.535 2.020 ( -1.540 -1.698 2.001) 3.042 2.262 ( 1.988 1.644 2.056) 3.298 2.584 ( 4.250 -1.849 0.774) 4.699 2.740 ( 0.931 0.416 -1.262) 1.622 2.905 ( -1.746 2.321 0.974) 3.064 3.354 ( 31.631 -0.592 -0.612) 31.643 4.351 ( -12.279 -1.883 -0.095) 12.422 4.521 ( -19.059 1.847 0.401) 19.152 5.065 ( 7.406 -0.347 0.055) 7.414 5.722 ( 10.299 -0.304 -0.893) 10.343 6.115 ( -9.558 0.157 0.792) 9.592 6.694 ( 4.800 2.294 0.443) 5.338 7.491 ( -3.047 -6.403 -3.531) 7.922 7.649 ( -0.829 -0.432 0.715) 1.177 15.856 ( 1.481 0.787 0.790) 1.854 19.003 ( 15.855 12.716 1.297) 20.365 19.622 ( -5.255 -6.373 3.253) 8.878 ======================= Grid point 163 (65/116) ======================= q-point: (-0.20 -0.50 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.391 ( 0.630 -3.154 -3.673) 4.883 1.491 ( -6.070 -3.840 1.928) 7.437 1.787 ( -0.120 2.505 -0.566) 2.571 1.913 ( -2.182 -7.677 -1.391) 8.101 2.000 ( -0.115 2.575 -0.818) 2.705 2.322 ( 1.808 1.133 0.882) 2.308 2.614 ( 1.590 -3.558 0.284) 3.907 2.706 ( -1.976 -1.452 -1.135) 2.702 2.939 ( 0.740 3.988 1.224) 4.236 3.866 ( -2.390 -24.227 -0.787) 24.358 3.909 ( 18.705 -6.708 0.165) 19.872 4.447 ( -14.863 26.796 0.364) 30.645 5.118 ( 3.450 -6.279 -0.067) 7.165 5.787 ( 0.633 -9.048 -0.893) 9.114 6.055 ( -2.251 11.501 0.795) 11.746 6.807 ( 6.739 -0.514 2.266) 7.128 7.277 ( -10.283 -6.037 -5.040) 12.946 7.671 ( 1.879 -0.989 0.454) 2.172 15.897 ( 1.635 1.261 0.576) 2.144 19.274 ( 7.969 -14.318 5.394) 17.251 19.603 ( 1.005 20.104 -1.581) 20.191 ======================= Grid point 164 (66/116) ======================= q-point: (-0.10 -0.50 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.369 ( -0.048 -0.084 -0.000) 0.097 1.384 ( -2.497 -4.325 0.000) 4.994 1.753 ( -4.464 -7.731 0.000) 8.927 1.814 ( -0.913 -1.582 0.000) 1.826 2.046 ( 2.149 3.722 0.000) 4.298 2.344 ( -0.028 -0.048 0.000) 0.056 2.566 ( -2.168 -3.755 -0.000) 4.336 2.676 ( -0.480 -0.831 0.000) 0.959 2.994 ( 1.491 2.582 0.000) 2.981 3.308 ( -16.166 -28.001 0.000) 32.332 4.328 ( 6.074 10.520 0.000) 12.147 4.563 ( 9.771 16.923 0.000) 19.542 5.058 ( -3.844 -6.657 0.000) 7.687 5.640 ( -5.126 -8.878 0.000) 10.252 6.189 ( 4.666 8.081 0.000) 9.331 6.918 ( 1.332 2.307 -0.000) 2.664 7.024 ( -5.443 -9.427 0.000) 10.885 7.676 ( -0.472 -0.817 0.000) 0.944 15.933 ( 0.833 1.443 0.000) 1.666 19.143 ( -6.430 -11.136 0.000) 12.859 19.908 ( 9.807 16.987 0.000) 19.614 ======================= Grid point 172 (67/116) ======================= q-point: (-0.40 -0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.440 ( 0.000 -4.042 -1.853) 4.447 1.713 ( 0.000 -3.092 -3.325) 4.540 1.927 ( 0.000 0.079 -9.538) 9.538 1.949 ( 0.000 0.139 -0.304) 0.335 1.960 ( -0.000 -0.485 4.154) 4.183 2.268 ( -0.000 -1.582 3.773) 4.091 2.474 ( -0.000 1.971 -0.517) 2.038 2.685 ( 0.000 -1.706 0.314) 1.735 2.706 ( -0.000 1.602 -0.149) 1.609 3.013 ( -0.000 0.605 0.087) 0.611 4.706 ( 0.000 -2.007 0.006) 2.007 4.772 ( 0.000 0.039 -0.072) 0.082 4.941 ( -0.000 2.411 0.895) 2.572 5.459 ( 0.000 0.077 -1.158) 1.160 6.289 ( -0.000 -0.833 0.734) 1.110 6.613 ( -0.000 1.398 0.009) 1.398 7.457 ( 0.000 -1.811 -2.252) 2.890 7.721 ( 0.000 -4.714 -1.687) 5.007 15.831 ( -0.000 0.457 1.340) 1.415 18.711 ( -0.000 13.048 1.927) 13.190 19.709 ( -0.000 -7.125 5.976) 9.299 ======================= Grid point 173 (68/116) ======================= q-point: (-0.30 -0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.367 ( -0.116 -6.175 -5.354) 8.174 1.653 ( -0.146 -5.044 -1.667) 5.315 1.835 ( -3.537 0.527 -4.793) 5.980 1.907 ( -0.701 -1.189 -4.037) 4.267 2.024 ( 1.957 -1.532 2.747) 3.704 2.265 ( 0.193 -0.865 1.907) 2.103 2.514 ( 2.746 -0.133 0.254) 2.761 2.718 ( 0.632 -0.709 -0.438) 1.046 2.840 ( 17.178 0.694 0.154) 17.193 3.028 ( 2.014 1.692 0.321) 2.650 4.405 ( -14.279 -22.561 0.016) 26.700 4.836 ( 7.709 -9.311 0.021) 12.089 4.944 ( -9.056 13.767 0.595) 16.490 5.568 ( 8.454 3.382 -1.003) 9.161 6.264 ( -5.019 4.204 0.635) 6.577 6.632 ( 2.991 -2.922 1.177) 4.344 7.429 ( 0.635 -1.185 -6.626) 6.761 7.647 ( -1.359 -4.978 -0.871) 5.233 15.853 ( 0.731 0.663 1.604) 1.883 18.884 ( 8.731 0.326 7.338) 11.409 19.701 ( -2.458 3.363 3.696) 5.568 ======================= Grid point 174 (69/116) ======================= q-point: (-0.20 -0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.263 ( 1.495 -7.505 -8.120) 11.158 1.579 ( -3.149 -4.221 1.232) 5.408 1.796 ( 0.364 1.491 -2.573) 2.996 1.842 ( -1.222 -5.231 -2.926) 6.117 2.026 ( -0.564 -0.578 1.004) 1.288 2.294 ( 2.597 -0.903 0.384) 2.776 2.552 ( 2.437 -1.485 0.413) 2.883 2.694 ( -0.794 -2.848 -0.955) 3.107 3.004 ( -0.702 5.132 1.800) 5.483 3.326 ( 31.725 -1.060 -0.963) 31.758 3.887 ( -17.433 -29.443 0.084) 34.217 4.862 ( 2.413 -2.134 0.350) 3.240 4.928 ( -4.354 5.732 -0.134) 7.199 5.686 ( 4.011 -1.179 -0.802) 4.257 6.239 ( -5.693 9.594 0.506) 11.168 6.678 ( 6.491 -6.698 3.075) 9.820 7.322 ( -5.673 -0.556 -10.744) 12.163 7.612 ( 2.592 -4.923 1.234) 5.699 15.886 ( 1.426 0.492 1.244) 1.955 19.049 ( 9.611 -13.257 11.208) 19.843 19.767 ( -0.797 15.786 -0.949) 15.834 ======================= Grid point 183 (70/116) ======================= q-point: (-0.30 -0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.256 ( 0.000 -8.599 -8.166) 11.858 1.535 ( 0.000 -9.339 -4.845) 10.521 1.831 ( 0.000 1.248 -6.905) 7.017 1.916 ( 0.000 -1.447 -3.568) 3.851 1.984 ( -0.000 -3.716 5.104) 6.314 2.248 ( 0.000 -3.813 0.400) 3.834 2.500 ( -0.000 0.319 0.576) 0.659 2.683 ( -0.000 1.707 0.122) 1.712 2.706 ( 0.000 -1.059 0.134) 1.067 3.060 ( -0.000 3.681 0.855) 3.779 4.390 ( 0.000 -22.590 0.601) 22.598 4.488 ( 0.000 -25.956 -0.358) 25.959 5.200 ( -0.000 14.353 0.785) 14.374 5.529 ( -0.000 6.162 -1.142) 6.267 6.359 ( -0.000 6.711 0.387) 6.722 6.567 ( 0.000 -7.091 1.581) 7.265 7.376 ( 0.000 2.349 -9.723) 10.003 7.587 ( 0.000 -7.784 -1.069) 7.857 15.863 ( -0.000 0.155 1.713) 1.720 18.840 ( -0.000 -8.915 12.956) 15.727 19.800 ( -0.000 9.061 2.306) 9.349 ======================= Grid point 184 (71/116) ======================= q-point: (-0.20 -0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.103 ( 0.454 -9.956 -10.261) 14.305 1.463 ( 5.634 -10.727 -3.653) 12.656 1.785 ( -0.466 -0.994 -4.317) 4.454 1.836 ( -2.982 -3.039 -1.829) 4.634 2.002 ( 1.961 -3.757 1.639) 4.544 2.223 ( 2.280 -4.528 -0.561) 5.101 2.523 ( 1.574 0.352 0.649) 1.738 2.687 ( -1.164 -1.294 0.215) 1.754 2.862 ( 18.731 1.618 0.070) 18.801 3.099 ( -0.513 4.411 0.705) 4.497 3.900 ( -18.103 -29.418 0.236) 34.542 4.465 ( 15.664 -25.535 0.151) 29.957 5.246 ( -8.573 14.166 0.219) 16.560 5.623 ( 4.161 2.971 -0.730) 5.165 6.403 ( -3.310 8.685 0.216) 9.297 6.532 ( 3.748 -9.222 2.159) 10.186 7.319 ( -2.183 3.669 -13.088) 13.767 7.514 ( 1.924 -9.256 1.163) 9.525 15.876 ( 0.731 -0.739 1.214) 1.598 18.878 ( 5.856 -15.339 16.708) 23.425 19.905 ( -0.233 13.128 -1.211) 13.186 ======================= Grid point 194 (72/116) ======================= q-point: (-0.20 -0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.925 ( 0.000 -11.574 -11.287) 16.167 1.247 ( 0.000 -14.300 -4.595) 15.020 1.716 ( 0.000 -9.355 -2.851) 9.779 1.792 ( 0.000 -4.303 -6.551) 7.837 1.954 ( 0.000 -4.362 1.704) 4.683 2.156 ( 0.000 -4.791 0.304) 4.800 2.504 ( -0.000 -0.769 1.264) 1.480 2.694 ( 0.000 -0.692 0.236) 0.731 2.747 ( -0.000 3.907 0.477) 3.936 3.152 ( -0.000 4.662 0.229) 4.667 3.898 ( 0.000 -34.107 -0.529) 34.111 3.947 ( 0.000 -24.476 1.200) 24.505 5.437 ( -0.000 10.011 0.113) 10.012 5.610 ( -0.000 3.680 -0.710) 3.748 6.425 ( 0.000 -9.014 1.462) 9.132 6.511 ( -0.000 8.129 0.106) 8.130 7.289 ( 0.000 4.852 -13.767) 14.597 7.404 ( 0.000 -11.481 1.296) 11.554 15.863 ( 0.000 -2.030 0.565) 2.107 18.802 ( -0.000 -17.531 21.295) 27.583 20.006 ( -0.000 11.347 -3.382) 11.840 ======================= Grid point 229 (73/116) ======================= 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 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.616 ( -0.000 0.000 13.806) 13.806 0.616 ( -0.000 0.000 13.806) 13.806 1.149 ( -0.000 0.000 25.744) 25.744 1.671 ( -0.000 0.000 10.447) 10.447 1.671 ( -0.000 0.000 10.447) 10.447 2.032 ( 0.000 -0.000 -5.128) 5.128 2.366 ( 0.000 -0.000 -0.588) 0.588 2.454 ( 0.000 -0.000 -2.251) 2.251 2.454 ( 0.000 -0.000 -2.251) 2.251 3.044 ( -0.000 0.000 0.391) 0.391 3.044 ( -0.000 0.000 0.391) 0.391 3.468 ( 0.000 -0.000 -7.936) 7.936 5.708 ( -0.000 0.000 0.934) 0.934 5.708 ( -0.000 0.000 0.934) 0.934 6.215 ( -0.000 0.000 0.251) 0.251 6.790 ( -0.000 0.000 1.359) 1.359 6.790 ( -0.000 0.000 1.359) 1.359 8.321 ( -0.000 0.000 7.006) 7.006 15.770 ( -0.000 0.000 2.436) 2.436 15.770 ( -0.000 0.000 2.436) 2.436 21.025 ( 0.000 -0.000 -0.238) 0.238 ======================= Grid point 230 (74/116) ======================= q-point: ( 0.30 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.822 ( 10.278 5.934 10.609) 15.918 1.025 ( 21.313 12.305 8.561) 26.056 1.277 ( -1.844 -1.065 21.647) 21.751 1.701 ( -0.932 -0.538 9.500) 9.560 1.894 ( 7.333 4.233 8.217) 11.799 1.991 ( 0.813 0.469 -4.381) 4.480 2.452 ( 1.329 0.767 -2.151) 2.643 2.522 ( 6.500 3.753 -1.605) 7.675 2.561 ( 15.625 9.021 -0.561) 18.051 3.051 ( 1.178 0.680 0.654) 1.509 3.086 ( 4.966 2.867 -0.541) 5.760 3.386 ( -1.955 -1.129 -7.044) 7.397 5.683 ( -2.882 -1.664 0.751) 3.412 5.705 ( -0.996 -0.575 0.895) 1.458 6.230 ( 1.344 0.776 0.220) 1.567 6.776 ( -2.377 -1.372 1.377) 3.071 6.887 ( 7.637 4.409 0.548) 8.835 8.184 ( -13.698 -7.908 13.572) 20.842 15.784 ( 0.599 0.346 2.002) 2.118 16.383 ( 44.758 25.841 -14.196) 53.596 20.893 ( -10.258 -5.922 2.384) 12.082 ======================= Grid point 231 (75/116) ======================= q-point: ( 0.40 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.126 ( 11.174 6.451 7.620) 14.984 1.367 ( -1.176 -0.679 16.689) 16.744 1.460 ( 11.578 6.684 3.237) 13.755 1.744 ( -0.463 -0.268 7.846) 7.864 1.993 ( 5.665 3.271 -1.478) 6.707 2.088 ( 4.057 2.343 4.237) 6.317 2.456 ( 0.595 0.344 -2.331) 2.430 2.589 ( -0.301 -0.174 -2.004) 2.034 2.824 ( 3.174 1.832 0.006) 3.665 3.212 ( -0.141 -0.082 -3.292) 3.296 3.279 ( 23.088 13.330 0.714) 26.669 3.441 ( 17.309 9.994 -1.540) 20.046 5.590 ( -6.001 -3.465 0.176) 6.931 5.674 ( -2.417 -1.395 0.718) 2.882 6.283 ( 3.631 2.096 -0.081) 4.194 6.704 ( -5.002 -2.888 1.130) 5.885 7.092 ( 10.360 5.981 -0.105) 11.963 7.994 ( -12.643 -7.300 15.213) 21.085 15.820 ( 1.710 0.987 0.863) 2.155 17.221 ( 41.065 23.709 -19.709) 51.351 20.675 ( -10.799 -6.235 2.619) 12.742 ======================= Grid point 232 (76/116) ======================= q-point: ( 0.50 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.386 ( 8.244 4.760 5.719) 11.105 1.436 ( -0.833 -0.481 11.150) 11.192 1.557 ( -1.831 -1.057 0.853) 2.280 1.784 ( -0.348 -0.201 6.459) 6.471 2.170 ( 6.702 3.870 -1.687) 7.921 2.188 ( 4.278 2.470 5.147) 7.134 2.447 ( 0.019 0.011 -2.154) 2.154 2.550 ( 0.066 0.038 -2.286) 2.287 2.810 ( -2.285 -1.319 0.275) 2.653 3.127 ( -3.586 -2.070 -2.991) 5.108 3.889 ( 29.161 16.836 0.495) 33.676 3.925 ( 23.658 13.659 0.210) 27.318 5.423 ( -9.197 -5.310 -0.478) 10.631 5.606 ( -4.368 -2.522 0.678) 5.089 6.388 ( 6.273 3.622 -0.789) 7.286 6.577 ( -7.009 -4.046 0.542) 8.111 7.304 ( 8.133 4.695 0.216) 9.393 7.825 ( -11.498 -6.638 12.431) 18.188 15.864 ( 2.129 1.229 -0.553) 2.520 17.900 ( 32.476 18.750 -15.372) 40.529 20.464 ( -9.436 -5.448 -0.176) 10.897 ======================= Grid point 233 (77/116) ======================= q-point: ( 0.60 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.435 ( -6.325 -3.652 3.453) 8.079 1.527 ( 0.659 0.380 5.900) 5.949 1.545 ( 2.959 1.708 4.209) 5.421 1.813 ( -0.664 -0.383 5.522) 5.575 2.218 ( 0.380 0.219 -0.336) 0.553 2.286 ( 1.199 0.692 0.247) 1.406 2.438 ( 0.533 0.308 -1.248) 1.391 2.604 ( 4.643 2.681 -0.217) 5.366 2.760 ( -2.183 -1.260 -0.228) 2.531 3.045 ( -2.177 -1.257 -1.517) 2.936 4.408 ( 19.833 11.451 0.334) 22.904 4.474 ( 22.740 13.129 0.380) 26.260 5.189 ( -11.593 -6.693 -1.013) 13.425 5.489 ( -6.715 -3.877 1.076) 7.829 6.425 ( -6.311 -3.644 -0.372) 7.297 6.534 ( 7.511 4.336 -1.754) 8.849 7.385 ( -3.926 -2.266 4.170) 6.159 7.693 ( -4.617 -2.666 5.688) 7.796 15.899 ( 1.710 0.987 -1.708) 2.610 18.436 ( 24.336 14.050 -9.085) 29.532 20.258 ( -8.135 -4.697 -4.259) 10.314 ======================= Grid point 234 (78/116) ======================= q-point: (-0.30 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.279 ( -9.325 -5.384 3.878) 11.445 1.564 ( -3.405 -1.966 3.190) 5.063 1.615 ( 3.133 1.809 5.586) 6.655 1.827 ( -1.408 -0.813 5.178) 5.427 2.192 ( -1.281 -0.739 -4.561) 4.795 2.278 ( -1.912 -1.104 1.625) 2.741 2.462 ( 1.957 1.130 -0.034) 2.260 2.683 ( 1.780 1.028 0.816) 2.212 2.716 ( -1.357 -0.783 -1.069) 1.897 3.025 ( 1.066 0.616 -0.596) 1.368 4.695 ( -1.206 -0.697 0.588) 1.512 4.768 ( 0.087 0.050 0.121) 0.157 4.995 ( 1.951 1.126 -1.447) 2.677 5.391 ( 0.022 0.013 1.752) 1.752 6.332 ( -1.081 -0.624 -1.133) 1.686 6.660 ( 4.257 2.458 -3.019) 5.769 7.230 ( -10.666 -6.158 8.214) 14.804 7.671 ( -1.575 -0.909 0.729) 1.959 15.912 ( 0.636 0.367 -2.155) 2.277 18.831 ( 15.381 8.880 -3.347) 18.073 20.057 ( -6.064 -3.501 -8.725) 11.187 ======================= Grid point 235 (79/116) ======================= 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 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.096 ( -10.545 -6.088 6.644) 13.871 1.451 ( -8.621 -4.977 3.310) 10.490 1.717 ( 2.494 1.440 4.648) 5.467 1.820 ( -2.514 -1.451 5.537) 6.252 2.095 ( -4.604 -2.658 -5.430) 7.599 2.234 ( -3.218 -1.858 1.436) 3.983 2.505 ( 1.292 0.746 0.051) 1.493 2.699 ( -0.287 -0.166 0.852) 0.914 2.699 ( 0.995 0.574 -1.301) 1.736 3.073 ( 3.319 1.916 -0.527) 3.869 4.402 ( -19.024 -10.983 -0.469) 21.972 4.480 ( -22.711 -13.112 0.419) 26.227 5.213 ( 11.944 6.896 -0.484) 13.800 5.504 ( 6.010 3.470 1.279) 7.057 6.373 ( 5.144 2.970 -0.945) 6.014 6.614 ( -6.461 -3.730 -3.187) 8.112 7.159 ( -0.762 -0.440 10.439) 10.476 7.590 ( -6.147 -3.549 -0.468) 7.113 15.898 ( -0.680 -0.393 -1.718) 1.889 19.018 ( 2.300 1.328 -3.897) 4.716 19.916 ( 0.175 0.101 -8.932) 8.935 ======================= Grid point 240 (80/116) ======================= q-point: ( 0.30 0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.937 ( -0.000 12.455 10.202) 16.100 1.052 ( -0.000 23.330 8.073) 24.687 1.393 ( -0.000 -5.482 19.959) 20.698 1.873 ( -0.000 3.656 7.264) 8.132 1.895 ( -0.000 8.448 8.096) 11.701 1.955 ( 0.000 0.526 -2.904) 2.951 2.411 ( 0.000 0.322 -1.739) 1.768 2.517 ( -0.000 6.870 -1.890) 7.126 2.555 ( -0.000 17.712 -0.535) 17.720 3.052 ( -0.000 1.796 0.776) 1.956 3.095 ( -0.000 5.634 -0.565) 5.663 3.336 ( 0.000 -1.029 -7.762) 7.830 5.690 ( 0.000 -3.352 0.737) 3.432 5.711 ( -0.000 -1.057 0.915) 1.398 6.231 ( -0.000 1.544 0.214) 1.559 6.774 ( 0.000 -3.418 1.388) 3.689 6.903 ( -0.000 9.144 0.595) 9.164 8.275 ( -0.000 -12.595 11.678) 17.176 15.826 ( -0.000 1.184 1.997) 2.321 16.277 ( -0.000 44.319 -9.910) 45.413 20.888 ( 0.000 -13.426 1.834) 13.551 ======================= Grid point 241 (81/116) ======================= q-point: ( 0.40 0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.165 ( 4.438 13.810 7.615) 16.383 1.407 ( 9.466 15.981 5.217) 19.293 1.465 ( -0.427 -3.374 15.984) 16.342 1.857 ( -3.362 1.287 2.993) 4.682 1.959 ( 1.104 4.015 -1.676) 4.489 2.088 ( 3.125 4.944 7.298) 9.352 2.462 ( 1.937 1.871 -1.355) 3.015 2.560 ( 1.452 2.936 -2.268) 3.984 2.794 ( 9.734 13.132 -0.682) 16.360 3.068 ( 0.016 2.795 1.195) 3.040 3.182 ( 1.186 0.030 -4.437) 4.593 3.406 ( 11.254 20.388 -1.595) 23.343 5.618 ( -3.680 -6.062 0.322) 7.099 5.702 ( -0.774 -0.917 0.726) 1.402 6.265 ( 1.596 2.867 0.068) 3.282 6.727 ( -2.071 -5.363 1.180) 5.868 7.045 ( 5.138 10.691 -0.012) 11.862 8.172 ( -7.507 -11.122 12.822) 18.559 15.832 ( -0.745 1.233 1.130) 1.831 16.850 ( 24.890 39.918 -14.667) 49.275 20.718 ( -4.990 -14.908 2.292) 15.887 ======================= Grid point 242 (82/116) ======================= q-point: ( 0.50 0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.397 ( 4.062 9.611 5.023) 11.580 1.515 ( -0.666 -2.183 11.526) 11.750 1.611 ( -1.320 6.070 2.379) 6.652 1.863 ( -1.292 1.396 4.100) 4.520 2.066 ( 7.837 6.250 -2.845) 10.420 2.202 ( 1.731 1.739 6.267) 6.730 2.477 ( -1.765 4.586 -0.854) 4.988 2.536 ( -0.989 -0.674 -3.075) 3.300 2.952 ( -7.838 13.047 -0.271) 15.223 3.115 ( -1.314 -3.687 -3.678) 5.371 3.341 ( 31.371 0.149 0.936) 31.385 3.923 ( 17.295 30.759 0.308) 35.289 5.462 ( -6.297 -9.898 -0.182) 11.733 5.673 ( -2.959 0.164 0.554) 3.015 6.343 ( 3.810 4.608 -0.339) 5.989 6.618 ( -4.586 -7.406 0.633) 8.734 7.247 ( 6.983 9.790 -0.239) 12.028 8.010 ( -10.109 -9.964 11.519) 18.280 15.847 ( 0.814 0.771 -0.052) 1.123 17.534 ( 28.006 31.571 -13.852) 44.418 20.499 ( -6.142 -13.916 0.666) 15.226 ======================= Grid point 243 (83/116) ======================= q-point: ( 0.60 0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.485 ( -1.957 -2.110 2.662) 3.920 1.561 ( 0.202 -0.670 7.691) 7.723 1.642 ( -3.076 8.480 3.842) 9.805 1.871 ( -1.459 0.072 3.236) 3.550 2.179 ( 2.846 0.428 -3.383) 4.441 2.264 ( 1.882 -1.000 2.419) 3.224 2.494 ( -2.795 6.950 0.550) 7.511 2.556 ( 4.023 3.227 -0.712) 5.206 2.909 ( -9.316 10.552 -0.795) 14.098 3.047 ( -2.070 -0.879 -1.391) 2.644 3.905 ( 34.539 -0.211 0.392) 34.542 4.468 ( 14.456 27.017 0.390) 30.644 5.225 ( -8.328 -14.390 -0.523) 16.634 5.614 ( -6.102 1.934 0.697) 6.439 6.456 ( -4.501 -7.878 -0.242) 9.076 6.469 ( 4.799 5.061 -0.872) 7.029 7.420 ( 3.177 6.529 0.538) 7.281 7.815 ( -9.990 -9.094 8.209) 15.808 15.869 ( 1.532 0.499 -1.219) 2.020 18.154 ( 24.530 25.100 -9.472) 36.352 20.267 ( -6.199 -12.623 -2.610) 14.303 ======================= Grid point 244 (84/116) ======================= q-point: (-0.30 0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.387 ( -6.800 -5.081 3.730) 9.272 1.627 ( 1.928 1.130 6.263) 6.650 1.673 ( -4.404 4.014 2.856) 6.608 1.865 ( -0.839 -1.333 2.678) 3.107 2.163 ( -0.156 -1.204 -4.208) 4.379 2.282 ( 0.811 -1.562 0.815) 1.939 2.511 ( -3.280 5.976 0.658) 6.849 2.660 ( 3.469 2.499 0.738) 4.339 2.861 ( -8.149 11.608 -0.955) 14.215 3.016 ( -1.412 1.641 -0.187) 2.173 4.414 ( 26.145 -1.371 0.291) 26.182 4.857 ( 5.265 16.334 0.247) 17.163 4.923 ( -7.363 -18.859 -0.789) 20.260 5.531 ( -7.970 5.723 1.280) 9.895 6.307 ( -1.658 -7.532 -1.056) 7.785 6.611 ( 4.952 6.073 -1.564) 7.990 7.406 ( -9.840 -2.772 5.334) 11.531 7.691 ( -1.717 -2.760 1.979) 3.805 15.886 ( 1.239 0.455 -1.940) 2.346 18.668 ( 17.725 20.006 -4.650) 27.130 20.026 ( -5.487 -11.177 -6.658) 14.119 ======================= Grid point 245 (85/116) ======================= q-point: (-0.20 0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.242 ( -8.639 -5.403 6.401) 12.033 1.608 ( -8.100 0.610 2.559) 8.516 1.720 ( 2.727 1.396 5.290) 6.113 1.856 ( -0.328 -2.360 2.500) 3.454 2.100 ( -2.480 -1.657 -4.463) 5.368 2.273 ( -1.578 -0.446 0.903) 1.872 2.516 ( -1.251 2.879 0.039) 3.139 2.702 ( -0.042 -0.280 0.990) 1.029 2.848 ( -8.800 15.699 -0.662) 18.009 3.034 ( 1.878 1.856 -0.339) 2.662 4.406 ( -11.969 -23.514 -0.016) 26.385 4.839 ( -13.564 2.439 -0.253) 13.784 4.952 ( 17.879 -2.054 -0.212) 17.998 5.543 ( -0.940 9.544 1.347) 9.684 6.282 ( 5.522 -2.506 -1.096) 6.162 6.670 ( -3.027 2.596 -2.787) 4.865 7.260 ( -5.817 -3.578 9.456) 11.664 7.646 ( -3.723 -1.731 -0.373) 4.122 15.890 ( 0.228 0.459 -1.937) 2.003 19.000 ( 4.562 12.166 -3.811) 13.541 19.826 ( 0.009 -6.080 -8.269) 10.263 ======================= Grid point 251 (86/116) ======================= q-point: ( 0.40 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.294 ( -0.000 12.891 6.449) 14.414 1.509 ( -0.000 2.174 10.656) 10.876 1.574 ( -0.000 13.509 7.212) 15.314 1.877 ( 0.000 0.439 -3.360) 3.389 1.971 ( -0.000 0.486 1.955) 2.015 2.175 ( -0.000 5.293 6.289) 8.220 2.409 ( 0.000 1.174 -0.845) 1.447 2.584 ( 0.000 2.521 -2.666) 3.670 2.796 ( -0.000 3.146 0.388) 3.170 3.125 ( 0.000 -1.822 -4.314) 4.683 3.309 ( -0.000 27.163 0.604) 27.170 3.434 ( -0.000 21.018 -0.778) 21.033 5.595 ( 0.000 -7.405 0.049) 7.406 5.690 ( 0.000 -2.216 0.569) 2.288 6.284 ( -0.000 4.034 0.004) 4.034 6.696 ( 0.000 -6.803 1.238) 6.915 7.112 ( -0.000 12.117 -0.424) 12.125 8.198 ( -0.000 -12.328 10.962) 16.496 15.852 ( -0.000 -0.289 0.534) 0.607 16.970 ( -0.000 44.670 -12.670) 46.432 20.610 ( 0.000 -18.709 2.859) 18.926 ======================= Grid point 252 (87/116) ======================= q-point: ( 0.50 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.470 ( 1.778 9.304 3.837) 10.220 1.565 ( 0.340 -2.936 8.962) 9.437 1.742 ( -1.522 11.019 3.624) 11.699 1.880 ( 1.276 2.030 0.170) 2.403 2.002 ( 3.284 2.052 -1.852) 4.292 2.241 ( -0.059 0.843 4.588) 4.665 2.473 ( 4.163 0.372 -1.108) 4.324 2.568 ( -1.408 3.464 -2.486) 4.490 2.922 ( 15.657 -0.099 0.678) 15.672 3.073 ( -0.219 -2.729 -3.038) 4.090 3.357 ( -15.385 25.869 0.427) 30.101 3.926 ( 17.996 30.429 0.311) 35.354 5.462 ( -5.545 -10.597 -0.227) 11.962 5.685 ( 0.987 -1.777 0.291) 2.054 6.343 ( 1.835 5.600 -0.252) 5.898 6.607 ( -2.929 -8.760 0.897) 9.280 7.256 ( 3.949 11.387 -0.583) 12.067 8.102 ( -5.393 -12.233 8.955) 16.091 15.845 ( -0.147 -0.435 -0.016) 0.460 17.431 ( 15.076 39.442 -10.920) 43.614 20.425 ( -2.887 -18.714 2.512) 19.101 ======================= Grid point 253 (88/116) ======================= q-point: ( 0.60 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.521 ( -1.939 -0.147 1.352) 2.369 1.604 ( -0.121 -0.316 6.456) 6.465 1.797 ( -3.924 6.148 2.207) 7.620 1.901 ( -0.665 0.457 2.421) 2.552 2.089 ( 5.577 1.235 -4.813) 7.470 2.252 ( -0.324 -2.073 2.435) 3.214 2.523 ( 3.323 2.956 -0.091) 4.448 2.606 ( -0.432 6.598 0.176) 6.614 2.975 ( -1.468 -4.432 -2.485) 5.289 3.348 ( -0.598 15.618 1.058) 15.665 3.363 ( 16.147 11.151 0.035) 19.623 4.481 ( 15.439 26.739 0.350) 30.878 5.220 ( -8.789 -15.255 -0.328) 17.609 5.686 ( -0.357 0.610 0.237) 0.745 6.441 ( -0.604 -1.920 0.048) 2.014 6.454 ( -0.913 -2.013 -0.430) 2.252 7.427 ( 4.853 9.220 -0.352) 10.425 7.921 ( -8.658 -12.207 6.300) 16.238 15.846 ( 0.775 -0.118 -0.512) 0.936 18.004 ( 19.860 32.946 -7.567) 39.207 20.204 ( -4.678 -17.272 0.657) 17.907 ======================= Grid point 254 (89/116) ======================= q-point: (-0.30 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.461 ( -4.479 -2.798 2.142) 5.699 1.649 ( 1.185 -0.327 5.896) 6.023 1.751 ( -3.050 -1.533 -1.941) 3.927 1.911 ( -2.737 2.225 3.263) 4.805 2.115 ( 1.391 -1.548 -3.706) 4.251 2.253 ( 1.490 -0.376 0.237) 1.555 2.633 ( 3.884 3.390 2.092) 5.564 2.639 ( -3.305 5.708 -0.440) 6.610 2.911 ( 0.614 -2.930 -1.601) 3.395 3.348 ( -16.081 26.606 0.766) 31.098 3.907 ( 33.744 0.023 0.017) 33.744 4.884 ( -10.991 -20.965 -0.224) 23.672 4.902 ( 8.836 17.701 0.146) 19.785 5.690 ( -2.922 5.360 0.714) 6.146 6.249 ( -4.177 -12.177 -0.639) 12.890 6.588 ( 4.940 7.721 -0.808) 9.201 7.543 ( -2.206 4.508 1.338) 5.194 7.703 ( -5.703 -10.310 2.872) 12.128 15.859 ( 1.211 0.490 -0.984) 1.636 18.571 ( 18.396 27.950 -3.804) 33.677 19.957 ( -5.845 -15.677 -2.387) 16.901 ======================= Grid point 255 (90/116) ======================= q-point: (-0.20 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.363 ( -6.582 -3.237 4.816) 8.775 1.659 ( -0.543 -6.170 -0.972) 6.269 1.728 ( 1.905 2.273 2.815) 4.089 1.894 ( -3.776 0.925 3.246) 5.065 2.072 ( -0.295 -3.524 -2.905) 4.576 2.286 ( 0.914 1.877 -0.394) 2.124 2.599 ( -4.960 2.842 -0.509) 5.739 2.706 ( 0.840 0.231 1.900) 2.090 2.930 ( 3.794 0.526 -1.448) 4.095 3.339 ( -16.727 27.157 0.869) 31.907 4.347 ( 4.060 -11.890 0.291) 12.567 4.532 ( 11.658 -15.375 -0.664) 19.306 5.065 ( -4.131 6.159 0.034) 7.416 5.698 ( -5.528 8.594 1.391) 10.313 6.136 ( 4.879 -8.025 -1.258) 9.476 6.713 ( 1.423 6.674 -1.570) 7.003 7.393 ( -9.589 -7.543 6.020) 13.604 7.665 ( -0.066 -0.089 -0.793) 0.801 15.877 ( 0.794 1.160 -1.279) 1.901 19.038 ( 9.038 22.545 -2.079) 24.378 19.709 ( -2.661 -12.353 -5.108) 13.629 ======================= Grid point 262 (91/116) ======================= q-point: ( 0.50 0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.567 ( -0.000 -4.182 4.888) 6.432 1.572 ( -0.000 9.696 2.332) 9.973 1.866 ( -0.000 3.650 3.357) 4.959 1.902 ( -0.000 8.158 -2.658) 8.580 1.972 ( 0.000 -0.918 -0.253) 0.953 2.274 ( -0.000 -0.357 3.618) 3.636 2.418 ( 0.000 1.061 -1.240) 1.632 2.584 ( 0.000 3.099 -3.168) 4.431 2.789 ( 0.000 -2.892 1.106) 3.096 3.042 ( 0.000 -1.856 -1.399) 2.324 3.915 ( -0.000 26.923 0.676) 26.932 3.918 ( -0.000 33.534 -0.103) 33.534 5.413 ( 0.000 -11.585 -0.357) 11.590 5.638 ( 0.000 -3.865 -0.059) 3.865 6.384 ( -0.000 6.721 -0.389) 6.732 6.555 ( 0.000 -9.464 1.065) 9.524 7.322 ( -0.000 10.346 -0.747) 10.373 8.075 ( 0.000 -13.237 5.883) 14.485 15.839 ( 0.000 -0.965 0.017) 0.965 17.626 ( -0.000 39.577 -7.647) 40.310 20.288 ( 0.000 -19.627 4.052) 20.041 ======================= Grid point 263 (92/116) ======================= q-point: ( 0.60 0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.542 ( -0.982 -3.068 1.204) 3.439 1.654 ( -0.789 3.612 1.849) 4.134 1.890 ( -3.547 0.201 -3.109) 4.722 1.942 ( 3.132 4.325 3.285) 6.269 1.985 ( 1.692 -0.120 -2.687) 3.178 2.271 ( -1.945 -1.267 2.672) 3.539 2.484 ( 5.317 2.256 0.222) 5.780 2.620 ( 2.430 4.358 -2.245) 5.472 2.884 ( 11.627 -2.940 0.210) 11.995 3.027 ( 3.895 -0.627 -0.191) 3.950 3.907 ( -17.585 29.515 0.330) 34.358 4.473 ( 16.070 26.008 0.212) 30.573 5.217 ( -7.995 -14.838 -0.241) 16.857 5.638 ( 4.090 -3.232 -0.372) 5.226 6.433 ( -4.329 -9.963 0.867) 10.898 6.465 ( 1.956 7.281 -0.592) 7.563 7.434 ( 3.549 7.694 -0.531) 8.489 7.940 ( -4.510 -13.153 2.811) 14.186 15.834 ( 0.257 -0.379 0.269) 0.532 18.035 ( 10.732 35.112 -4.319) 36.969 20.114 ( -2.896 -18.248 4.241) 18.956 ======================= Grid point 264 (93/116) ======================= q-point: (-0.30 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.493 ( -1.562 -2.953 -0.739) 3.421 1.669 ( -0.784 -0.573 4.079) 4.193 1.774 ( -5.045 -2.157 -4.348) 7.000 1.975 ( 0.076 -0.815 -1.484) 1.694 2.050 ( 2.520 1.323 0.704) 2.932 2.246 ( -0.585 0.129 1.083) 1.238 2.604 ( 4.981 2.029 2.004) 5.739 2.685 ( 2.002 3.405 -2.006) 4.430 2.896 ( -2.547 -1.351 -0.129) 2.886 3.359 ( 31.063 -0.276 -0.322) 31.066 3.903 ( -17.113 29.306 0.352) 33.938 4.876 ( -8.274 -14.566 0.466) 16.758 4.908 ( 6.682 10.843 -0.366) 12.741 5.702 ( 5.491 1.036 -0.418) 5.603 6.237 ( -7.819 -10.541 0.469) 13.133 6.584 ( 4.066 7.752 -0.344) 8.760 7.559 ( 4.846 3.798 -0.494) 6.177 7.728 ( -8.038 -11.852 0.701) 14.338 15.846 ( 0.773 0.589 0.335) 1.028 18.546 ( 15.821 30.099 -1.483) 34.036 19.903 ( -6.030 -16.172 2.788) 17.483 ======================= Grid point 265 (94/116) ======================= q-point: (-0.20 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.435 ( -1.642 -2.844 0.000) 3.284 1.604 ( -3.963 -6.864 0.000) 7.926 1.732 ( 1.387 2.403 0.000) 2.775 1.968 ( 0.186 0.322 0.000) 0.372 2.029 ( -2.524 -4.372 -0.000) 5.048 2.284 ( 1.671 2.894 0.000) 3.341 2.676 ( -0.314 -0.545 0.000) 0.629 2.699 ( 0.213 0.369 0.000) 0.426 2.880 ( 1.142 1.978 0.000) 2.284 3.898 ( 7.343 12.719 0.000) 14.687 3.909 ( 9.694 16.790 -0.000) 19.388 4.429 ( -15.475 -26.804 0.000) 30.951 5.125 ( 3.236 5.604 0.000) 6.471 5.836 ( 4.929 8.537 0.000) 9.858 6.008 ( -6.514 -11.283 0.000) 13.028 6.728 ( 4.253 7.367 0.000) 8.506 7.468 ( -7.691 -13.321 0.000) 15.382 7.654 ( 1.675 2.901 0.000) 3.349 15.871 ( 0.868 1.504 0.000) 1.736 19.071 ( 15.327 26.546 0.000) 30.653 19.648 ( -8.442 -14.621 0.000) 16.883 ======================= Grid point 274 (95/116) ======================= q-point: (-0.40 -0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.517 ( 0.000 -4.580 0.271) 4.588 1.696 ( 0.000 3.032 -2.277) 3.792 1.854 ( 0.000 0.568 -8.928) 8.946 1.950 ( 0.000 -0.588 -0.656) 0.881 1.998 ( -0.000 0.384 5.445) 5.458 2.315 ( -0.000 -0.647 2.938) 3.009 2.426 ( -0.000 1.869 -1.005) 2.122 2.632 ( -0.000 5.143 -1.598) 5.386 2.741 ( 0.000 -3.294 0.787) 3.387 3.014 ( 0.000 -0.646 0.022) 0.646 4.405 ( -0.000 23.307 0.594) 23.314 4.490 ( -0.000 25.720 -0.331) 25.722 5.160 ( 0.000 -14.568 0.127) 14.569 5.536 ( 0.000 -6.249 -0.952) 6.321 6.392 ( 0.000 -8.411 1.082) 8.480 6.515 ( -0.000 7.271 -0.489) 7.288 7.454 ( -0.000 3.616 -0.686) 3.681 7.864 ( 0.000 -11.933 -0.516) 11.944 15.835 ( -0.000 0.047 1.077) 1.078 18.250 ( -0.000 32.108 -1.027) 32.125 20.011 ( 0.000 -16.603 6.714) 17.909 ======================= Grid point 275 (96/116) ======================= q-point: (-0.30 -0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.456 ( -0.733 -5.697 -2.490) 6.261 1.695 ( 0.323 0.103 -1.020) 1.075 1.790 ( -1.853 -1.230 -7.661) 7.977 1.910 ( -0.494 -1.315 -2.285) 2.683 2.064 ( 1.672 0.321 4.834) 5.125 2.283 ( -2.538 -0.190 1.109) 2.777 2.517 ( 6.537 0.103 0.182) 6.541 2.680 ( 1.133 4.110 -1.137) 4.412 2.847 ( 12.959 -1.278 0.417) 13.028 3.016 ( 3.889 -0.271 -0.158) 3.902 4.417 ( -14.308 22.287 0.046) 26.484 4.857 ( 10.463 11.832 0.219) 15.796 4.912 ( -11.145 -15.673 0.242) 19.233 5.557 ( 8.608 -3.419 -1.215) 9.342 6.285 ( -5.658 -5.599 1.090) 8.034 6.596 ( 2.445 6.131 0.103) 6.601 7.480 ( 3.116 -3.480 -2.287) 5.201 7.730 ( -3.318 -7.075 -1.555) 7.967 15.850 ( 0.315 0.741 1.539) 1.737 18.607 ( 9.183 26.475 1.234) 28.049 19.883 ( -4.238 -13.521 7.157) 15.874 ======================= Grid point 285 (97/116) ======================= q-point: (-0.30 -0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.375 ( 0.000 -8.293 -4.627) 9.496 1.637 ( 0.000 -4.234 -3.927) 5.775 1.745 ( 0.000 1.867 -7.861) 8.080 1.915 ( 0.000 -0.935 -3.201) 3.335 2.071 ( -0.000 -1.443 6.407) 6.567 2.305 ( 0.000 -2.299 -0.047) 2.299 2.464 ( -0.000 2.758 -0.309) 2.775 2.696 ( 0.000 -2.150 0.808) 2.297 2.698 ( -0.000 2.294 -0.594) 2.370 3.016 ( -0.000 1.173 0.259) 1.201 4.704 ( 0.000 -2.287 -0.239) 2.300 4.770 ( 0.000 0.079 -0.119) 0.143 4.965 ( -0.000 3.036 1.410) 3.347 5.428 ( 0.000 0.077 -1.816) 1.818 6.308 ( -0.000 -1.299 1.161) 1.742 6.621 ( -0.000 2.899 0.993) 3.065 7.376 ( 0.000 -7.191 -5.902) 9.303 7.690 ( 0.000 -4.410 -1.243) 4.582 15.867 ( -0.000 0.737 2.162) 2.284 18.764 ( -0.000 19.367 3.159) 19.623 19.869 ( -0.000 -9.259 9.335) 13.149 ======================= Grid point 342 (98/116) ======================= 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 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.866 ( -0.000 0.000 10.864) 10.864 0.866 ( -0.000 0.000 10.864) 10.864 1.612 ( -0.000 0.000 19.802) 19.802 1.862 ( -0.000 0.000 7.895) 7.895 1.862 ( -0.000 0.000 7.895) 7.895 1.937 ( 0.000 -0.000 -3.665) 3.665 2.354 ( 0.000 -0.000 -0.591) 0.591 2.410 ( 0.000 -0.000 -1.861) 1.861 2.410 ( 0.000 -0.000 -1.861) 1.861 3.054 ( -0.000 0.000 0.578) 0.578 3.054 ( -0.000 0.000 0.578) 0.578 3.288 ( 0.000 -0.000 -9.666) 9.666 5.728 ( -0.000 0.000 0.963) 0.963 5.728 ( -0.000 0.000 0.963) 0.963 6.219 ( -0.000 0.000 0.188) 0.188 6.818 ( -0.000 0.000 1.349) 1.349 6.818 ( -0.000 0.000 1.349) 1.349 8.463 ( -0.000 0.000 6.719) 6.719 15.821 ( -0.000 0.000 2.435) 2.435 15.821 ( -0.000 0.000 2.435) 2.435 21.020 ( 0.000 -0.000 -0.225) 0.225 ======================= Grid point 343 (99/116) ======================= q-point: ( 0.40 0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.020 ( 7.952 4.591 8.734) 12.673 1.184 ( 17.468 10.085 6.924) 21.326 1.653 ( -4.611 -2.662 15.046) 15.961 1.873 ( -1.520 -0.877 7.052) 7.267 1.900 ( -0.273 -0.158 -3.710) 3.723 2.050 ( 6.613 3.818 6.695) 10.155 2.409 ( 0.915 0.528 -1.836) 2.118 2.493 ( 6.672 3.852 -1.361) 7.823 2.550 ( 16.021 9.249 -0.439) 18.504 3.066 ( 1.531 0.884 0.742) 1.918 3.077 ( 3.777 2.181 -0.916) 4.456 3.237 ( 1.373 0.793 -6.778) 6.961 5.698 ( -3.293 -1.901 0.673) 3.861 5.722 ( -1.136 -0.656 0.807) 1.540 6.233 ( 1.274 0.735 0.141) 1.478 6.801 ( -2.513 -1.451 1.094) 3.102 6.902 ( 6.741 3.892 0.827) 7.828 8.405 ( -8.564 -4.945 8.573) 13.088 15.825 ( -0.202 -0.117 2.005) 2.019 16.213 ( 30.867 17.821 -4.629) 35.942 20.918 ( -8.421 -4.862 0.501) 9.737 ======================= Grid point 344 (100/116) ======================= q-point: ( 0.50 0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.271 ( 9.574 5.528 6.457) 12.803 1.530 ( 7.831 4.521 3.826) 9.818 1.648 ( -3.761 -2.171 10.720) 11.566 1.887 ( -1.157 -0.668 5.794) 5.946 1.931 ( 7.191 4.152 -3.675) 9.081 2.204 ( 3.803 2.196 6.071) 7.493 2.412 ( 0.493 0.285 -1.819) 1.906 2.536 ( -1.069 -0.617 -3.194) 3.424 2.822 ( 3.841 2.218 -0.251) 4.443 3.126 ( -0.364 -0.210 -4.492) 4.512 3.296 ( 22.659 13.082 0.880) 26.180 3.432 ( 19.920 11.501 0.240) 23.003 5.593 ( -6.576 -3.797 0.116) 7.594 5.688 ( -2.510 -1.449 0.634) 2.967 6.282 ( 3.274 1.890 -0.007) 3.781 6.722 ( -5.321 -3.072 0.614) 6.175 7.094 ( 9.906 5.719 0.233) 11.440 8.243 ( -11.562 -6.675 9.387) 16.320 15.838 ( 0.404 0.233 0.862) 0.980 16.933 ( 37.498 21.650 -9.790) 44.392 20.697 ( -11.473 -6.624 -0.003) 13.247 ======================= Grid point 345 (101/116) ======================= q-point: ( 0.60 0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.496 ( 7.131 4.117 4.934) 9.599 1.584 ( -2.929 -1.691 2.342) 4.114 1.636 ( -2.123 -1.226 8.198) 8.557 1.900 ( -0.862 -0.498 4.590) 4.696 2.101 ( 7.105 4.102 -4.739) 9.474 2.295 ( 1.478 0.853 4.212) 4.544 2.409 ( 0.367 0.212 -1.383) 1.446 2.510 ( 2.117 1.222 -1.255) 2.748 2.812 ( -2.322 -1.341 -0.094) 2.683 3.069 ( -2.053 -1.185 -2.454) 3.412 3.901 ( 29.002 16.744 0.625) 33.494 3.930 ( 23.566 13.606 0.157) 27.212 5.414 ( -9.717 -5.610 -0.386) 11.227 5.620 ( -4.178 -2.412 0.718) 4.877 6.378 ( 5.602 3.235 -0.246) 6.474 6.581 ( -7.561 -4.365 -0.088) 8.731 7.306 ( 8.743 5.048 0.140) 10.097 8.031 ( -12.983 -7.496 7.693) 16.850 15.852 ( 0.817 0.472 -0.564) 1.099 17.659 ( 34.309 19.808 -8.551) 40.529 20.432 ( -11.919 -6.881 -2.655) 14.016 ======================= Grid point 346 (102/116) ======================= 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 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.496 ( -5.845 -3.375 2.343) 7.145 1.629 ( 2.084 1.203 4.023) 4.688 1.671 ( -0.007 -0.004 8.455) 8.455 1.910 ( -0.753 -0.435 3.592) 3.696 2.127 ( 0.273 0.158 -6.470) 6.477 2.329 ( -0.352 -0.203 1.494) 1.548 2.420 ( 1.394 0.805 -0.405) 1.660 2.608 ( 5.400 3.118 0.684) 6.272 2.753 ( -2.710 -1.565 -0.449) 3.161 3.021 ( -1.117 -0.645 -0.736) 1.485 4.412 ( 20.036 11.568 -0.043) 23.135 4.482 ( 22.490 12.984 0.448) 25.973 5.170 ( -12.129 -7.003 -0.782) 14.027 5.513 ( -6.100 -3.522 1.244) 7.152 6.412 ( -6.950 -4.012 -0.880) 8.073 6.513 ( 6.552 3.783 -0.422) 7.577 7.435 ( 1.369 0.790 1.402) 2.113 7.807 ( -10.197 -5.887 4.796) 12.714 15.864 ( 0.897 0.518 -1.723) 2.010 18.292 ( 27.602 15.936 -4.958) 32.256 20.147 ( -11.400 -6.582 -6.490) 14.677 ======================= Grid point 353 (103/116) ======================= q-point: ( 0.40 0.40 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.112 ( -0.000 10.302 6.787) 12.337 1.202 ( -0.000 19.395 6.466) 20.445 1.726 ( -0.000 -6.791 12.695) 14.397 1.862 ( 0.000 -1.430 -3.166) 3.474 1.973 ( -0.000 1.000 2.685) 2.865 2.086 ( -0.000 8.472 7.678) 11.434 2.389 ( 0.000 0.591 -0.481) 0.762 2.481 ( -0.000 6.708 -1.589) 6.893 2.546 ( -0.000 18.076 -0.321) 18.078 3.069 ( -0.000 2.202 0.794) 2.341 3.071 ( 0.000 2.591 -2.647) 3.704 3.196 ( 0.000 3.942 -4.785) 6.200 5.703 ( 0.000 -3.853 0.538) 3.891 5.727 ( 0.000 -1.232 0.703) 1.419 6.234 ( -0.000 1.499 0.099) 1.503 6.800 ( 0.000 -3.433 1.124) 3.613 6.915 ( -0.000 7.993 0.533) 8.011 8.460 ( -0.000 -8.151 6.842) 10.642 15.859 ( -0.000 0.163 1.234) 1.245 16.163 ( -0.000 31.412 -2.648) 31.524 20.910 ( 0.000 -11.042 0.609) 11.059 ======================= Grid point 354 (104/116) ======================= q-point: ( 0.50 0.40 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.293 ( 4.095 11.508 4.763) 13.111 1.506 ( 7.981 15.053 4.235) 17.557 1.720 ( -1.862 -6.012 8.604) 10.660 1.845 ( 1.836 0.765 -1.657) 2.589 1.971 ( -1.821 1.359 1.280) 2.608 2.221 ( 2.265 4.598 5.442) 7.476 2.444 ( 1.164 2.806 -0.366) 3.060 2.504 ( 0.300 1.421 -3.093) 3.417 2.784 ( 9.266 13.800 -0.383) 16.626 3.086 ( 0.330 0.307 -4.019) 4.045 3.090 ( 1.435 2.356 0.688) 2.843 3.395 ( 13.220 23.080 0.122) 26.598 5.624 ( -3.890 -6.574 0.181) 7.641 5.715 ( -0.814 -1.145 0.462) 1.478 6.266 ( 1.490 2.685 0.018) 3.071 6.747 ( -2.484 -5.373 0.725) 5.963 7.047 ( 5.118 9.790 0.136) 11.048 8.367 ( -6.151 -9.561 6.551) 13.121 15.852 ( -0.899 -0.003 0.714) 1.148 16.654 ( 21.325 34.375 -5.760) 40.860 20.745 ( -5.862 -13.463 0.685) 14.700 ======================= Grid point 355 (105/116) ======================= q-point: ( 0.60 0.40 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.480 ( 4.054 6.312 3.036) 8.093 1.660 ( -3.206 1.392 2.344) 4.209 1.710 ( -0.330 1.901 7.428) 7.675 1.917 ( 2.199 -0.247 0.824) 2.361 2.001 ( 5.104 4.520 -3.215) 7.537 2.297 ( 0.779 -0.332 2.674) 2.805 2.464 ( -2.100 4.577 -1.752) 5.332 2.492 ( 0.792 2.715 0.499) 2.872 2.942 ( -7.059 11.615 -0.583) 13.604 3.055 ( -0.533 -0.924 -2.035) 2.298 3.358 ( 30.380 0.102 0.602) 30.386 3.930 ( 17.341 30.744 0.265) 35.299 5.459 ( -6.582 -10.173 -0.104) 12.117 5.683 ( -2.774 -0.022 0.375) 2.799 6.338 ( 3.559 4.238 -0.086) 5.535 6.626 ( -5.180 -7.523 0.087) 9.134 7.245 ( 7.151 9.371 0.032) 11.787 8.179 ( -9.778 -10.488 5.172) 15.244 15.846 ( -0.021 -0.142 -0.039) 0.148 17.339 ( 27.515 31.437 -5.733) 42.169 20.494 ( -8.943 -13.328 -0.931) 16.077 ======================= Grid point 356 (106/116) ======================= q-point: ( 0.70 0.40 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.532 ( -1.643 -3.142 1.755) 3.956 1.656 ( 0.311 2.694 1.856) 3.286 1.765 ( -2.131 2.352 7.792) 8.414 1.920 ( -0.422 -1.440 1.735) 2.294 2.073 ( 2.680 1.455 -6.162) 6.876 2.296 ( 0.684 -2.853 0.207) 2.941 2.497 ( -1.501 7.824 -0.677) 7.995 2.571 ( 3.299 4.431 2.227) 5.956 2.892 ( -8.040 7.996 -0.659) 11.358 3.029 ( -2.526 2.509 -0.426) 3.585 3.910 ( 34.358 -0.351 0.051) 34.360 4.474 ( 14.446 27.006 0.138) 30.627 5.217 ( -8.681 -14.357 -0.232) 16.779 5.628 ( -5.511 1.895 0.653) 5.864 6.448 ( -5.951 -8.913 -0.562) 10.731 6.459 ( 5.208 5.376 -0.103) 7.486 7.427 ( 4.518 6.954 0.293) 8.298 7.934 ( -10.739 -10.575 3.314) 15.431 15.846 ( 0.452 0.149 -0.921) 1.037 18.025 ( 25.747 26.668 -3.161) 37.203 20.198 ( -10.376 -12.244 -4.005) 16.542 ======================= Grid point 364 (107/116) ======================= q-point: ( 0.50 0.50 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.383 ( -0.000 11.408 2.032) 11.587 1.623 ( -0.000 14.414 2.145) 14.573 1.723 ( -0.000 -3.392 4.773) 5.856 1.845 ( -0.000 1.198 0.897) 1.496 1.985 ( 0.000 -0.703 -0.198) 0.730 2.275 ( -0.000 3.237 3.385) 4.684 2.397 ( 0.000 0.622 -0.512) 0.805 2.521 ( 0.000 1.362 -3.291) 3.561 2.805 ( -0.000 4.269 0.493) 4.297 3.055 ( 0.000 -0.023 -1.977) 1.977 3.316 ( -0.000 26.401 0.090) 26.401 3.433 ( -0.000 22.541 0.317) 22.544 5.595 ( 0.000 -7.929 -0.015) 7.929 5.698 ( 0.000 -2.552 0.186) 2.559 6.283 ( -0.000 3.794 -0.060) 3.794 6.717 ( 0.000 -6.766 0.829) 6.817 7.106 ( -0.000 11.351 -0.275) 11.354 8.351 ( 0.000 -11.682 4.182) 12.408 15.857 ( 0.000 -0.931 0.006) 0.931 16.813 ( -0.000 40.629 -3.665) 40.794 20.655 ( 0.000 -16.717 1.771) 16.811 ======================= Grid point 365 (108/116) ======================= q-point: ( 0.60 0.50 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.510 ( 1.473 7.227 0.182) 7.378 1.672 ( 1.323 -4.283 1.740) 4.809 1.805 ( 0.970 8.727 -0.378) 8.789 1.881 ( 1.209 3.411 2.044) 4.156 1.975 ( 0.181 -0.236 -0.477) 0.562 2.305 ( -0.432 -0.382 1.660) 1.757 2.449 ( 3.223 0.465 -0.769) 3.345 2.524 ( 2.133 4.043 -1.943) 4.967 2.932 ( 13.490 -0.367 0.404) 13.501 3.037 ( 0.722 -0.600 -0.354) 1.003 3.363 ( -15.067 25.871 0.093) 29.939 3.931 ( 17.986 30.393 0.154) 35.317 5.459 ( -5.552 -10.875 -0.080) 12.211 5.687 ( 1.123 -2.149 -0.048) 2.425 6.339 ( 1.775 5.252 -0.133) 5.545 6.622 ( -3.481 -8.659 0.487) 9.345 7.247 ( 4.209 10.969 -0.253) 11.752 8.212 ( -4.875 -13.064 1.930) 14.077 15.845 ( -0.267 -0.674 0.018) 0.725 17.302 ( 14.282 39.029 -2.145) 41.615 20.467 ( -4.920 -16.709 1.711) 17.502 ======================= Grid point 366 (109/116) ======================= q-point: (-0.30 -0.50 -0.70) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.535 ( -0.787 -1.363 0.000) 1.574 1.676 ( 0.280 0.485 0.000) 0.561 1.819 ( -1.476 -2.557 0.000) 2.952 1.976 ( 3.316 5.743 0.000) 6.632 1.982 ( 0.030 0.052 -0.000) 0.060 2.278 ( -1.354 -2.345 0.000) 2.708 2.521 ( 3.220 5.578 0.000) 6.440 2.610 ( 2.523 4.371 0.000) 5.047 2.949 ( -2.106 -3.647 0.000) 4.212 3.360 ( 6.546 11.337 0.000) 13.091 3.363 ( 8.865 15.355 0.000) 17.730 4.485 ( 15.451 26.762 0.000) 30.903 5.217 ( -8.837 -15.306 0.000) 17.673 5.689 ( 0.169 0.292 0.000) 0.337 6.441 ( 3.880 6.720 0.000) 7.760 6.450 ( -6.240 -10.808 0.000) 12.480 7.424 ( 5.218 9.037 0.000) 10.436 7.985 ( -7.850 -13.596 0.000) 15.699 15.840 ( 0.030 0.052 0.000) 0.060 17.928 ( 19.670 34.069 0.000) 39.339 20.210 ( -8.721 -15.105 0.000) 17.441 ======================= Grid point 376 (110/116) ======================= q-point: (-0.40 -0.40 -0.70) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.572 ( -0.000 8.292 -2.235) 8.588 1.611 ( 0.000 -4.832 -0.071) 4.833 1.791 ( 0.000 0.682 -6.798) 6.833 1.958 ( 0.000 -0.929 -1.392) 1.673 1.985 ( -0.000 6.343 6.411) 9.019 2.326 ( -0.000 0.533 1.087) 1.211 2.399 ( 0.000 0.605 -0.387) 0.718 2.523 ( -0.000 3.966 -2.462) 4.668 2.806 ( 0.000 -2.709 0.583) 2.771 3.036 ( 0.000 -1.244 0.740) 1.447 3.912 ( -0.000 33.413 -0.468) 33.416 3.928 ( -0.000 27.030 0.436) 27.034 5.409 ( 0.000 -11.604 0.055) 11.605 5.633 ( 0.000 -4.381 -0.477) 4.407 6.378 ( -0.000 6.370 -0.185) 6.373 6.573 ( 0.000 -9.248 0.692) 9.274 7.311 ( -0.000 10.210 -0.356) 10.216 8.122 ( 0.000 -14.646 -1.162) 14.692 15.843 ( -0.000 -0.365 0.360) 0.513 17.562 ( -0.000 39.822 1.019) 39.835 20.366 ( 0.000 -16.895 3.727) 17.301 ======================= Grid point 457 (111/116) ======================= 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 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.041 ( -0.000 0.000 6.279) 6.279 1.041 ( -0.000 0.000 6.279) 6.279 1.829 ( -0.000 0.000 0.115) 0.115 1.972 ( -0.000 0.000 3.069) 3.069 1.972 ( -0.000 0.000 3.069) 3.069 1.992 ( -0.000 0.000 10.379) 10.379 2.344 ( 0.000 -0.000 -0.367) 0.367 2.387 ( 0.000 -0.000 -0.409) 0.409 2.387 ( 0.000 -0.000 -0.409) 0.409 3.066 ( -0.000 0.000 0.484) 0.484 3.066 ( -0.000 0.000 0.484) 0.484 3.103 ( 0.000 -0.000 -7.879) 7.879 5.744 ( -0.000 0.000 0.610) 0.610 5.744 ( -0.000 0.000 0.610) 0.610 6.222 ( -0.000 0.000 0.067) 0.067 6.841 ( -0.000 0.000 0.829) 0.829 6.841 ( -0.000 0.000 0.829) 0.829 8.574 ( -0.000 0.000 4.025) 4.025 15.862 ( -0.000 0.000 1.505) 1.505 15.862 ( -0.000 0.000 1.505) 1.505 21.016 ( 0.000 -0.000 -0.132) 0.132 ======================= Grid point 458 (112/116) ======================= q-point: ( 0.50 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.158 ( 7.210 4.163 4.664) 9.543 1.288 ( 15.526 8.964 3.053) 18.186 1.827 ( 0.345 0.199 -0.314) 0.507 1.875 ( -6.164 -3.559 3.903) 8.118 1.970 ( -1.000 -0.577 2.706) 2.942 2.171 ( 5.765 3.328 4.841) 8.230 2.386 ( 0.452 0.261 -0.444) 0.686 2.465 ( 4.684 2.704 -1.304) 5.564 2.544 ( 16.003 9.240 -0.201) 18.480 3.026 ( 1.807 1.043 -3.361) 3.956 3.078 ( 1.864 1.076 0.421) 2.194 3.160 ( 5.820 3.360 -1.081) 6.807 5.708 ( -3.584 -2.069 0.333) 4.152 5.735 ( -1.205 -0.696 0.391) 1.445 6.235 ( 1.258 0.726 0.043) 1.454 6.817 ( -2.705 -1.562 0.404) 3.150 6.917 ( 6.327 3.653 0.525) 7.325 8.528 ( -6.196 -3.577 3.603) 8.010 15.859 ( -0.615 -0.355 1.239) 1.429 16.156 ( 24.459 14.121 -1.551) 28.285 20.921 ( -8.150 -4.706 -0.044) 9.411 ======================= Grid point 459 (113/116) ======================= q-point: ( 0.60 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.371 ( 9.159 5.288 3.116) 11.025 1.604 ( 8.118 4.687 3.116) 9.878 1.773 ( -3.392 -1.959 0.793) 3.997 1.871 ( 4.798 2.770 -1.497) 5.739 1.965 ( -0.927 -0.535 2.122) 2.377 2.295 ( 3.079 1.778 2.056) 4.107 2.391 ( 0.275 0.159 -0.217) 0.384 2.485 ( -0.498 -0.288 -0.721) 0.923 2.815 ( 4.094 2.363 -0.423) 4.746 3.057 ( 0.627 0.362 -2.035) 2.160 3.311 ( 22.522 13.003 0.564) 26.013 3.437 ( 20.026 11.562 0.067) 23.124 5.595 ( -6.925 -3.998 0.055) 7.996 5.697 ( -2.434 -1.405 0.284) 2.825 6.282 ( 3.184 1.838 0.040) 3.677 6.727 ( -5.646 -3.260 -0.124) 6.521 7.100 ( 9.651 5.572 0.300) 11.148 8.365 ( -10.458 -6.038 2.740) 12.382 15.852 ( -0.557 -0.322 0.528) 0.832 16.807 ( 34.838 20.114 -2.962) 40.337 20.684 ( -12.805 -7.393 -1.122) 14.828 ======================= Grid point 469 (114/116) ======================= q-point: ( 0.50 0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.194 ( -0.000 8.895 1.206) 8.977 1.295 ( -0.000 17.841 2.379) 17.999 1.820 ( 0.000 -0.692 -0.745) 1.017 1.890 ( 0.000 -6.428 3.420) 7.282 1.995 ( 0.000 -0.409 -0.094) 0.420 2.198 ( -0.000 6.444 2.729) 6.998 2.385 ( -0.000 0.502 -0.087) 0.510 2.456 ( -0.000 4.865 -0.671) 4.911 2.542 ( -0.000 18.272 -0.052) 18.272 3.006 ( 0.000 1.767 -1.977) 2.651 3.080 ( -0.000 2.342 0.272) 2.358 3.156 ( -0.000 7.302 -0.403) 7.313 5.710 ( 0.000 -4.166 0.133) 4.168 5.737 ( 0.000 -1.360 0.197) 1.375 6.235 ( -0.000 1.469 0.011) 1.469 6.817 ( 0.000 -3.323 0.438) 3.352 6.922 ( -0.000 7.379 0.048) 7.379 8.547 ( 0.000 -6.614 1.707) 6.831 15.872 ( 0.000 -0.559 -0.002) 0.559 16.141 ( -0.000 26.842 -0.011) 26.842 20.918 ( 0.000 -9.906 0.257) 9.909 ======================= Grid point 470 (115/116) ======================= q-point: (-0.40 -0.50 -0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.342 ( 5.562 9.634 0.000) 11.125 1.555 ( 8.843 15.317 0.000) 17.686 1.778 ( -2.583 -4.473 -0.000) 5.165 1.856 ( -0.128 -0.221 0.000) 0.255 1.984 ( -0.364 -0.630 -0.000) 0.727 2.282 ( 2.087 3.615 0.000) 4.175 2.443 ( 1.699 2.943 0.000) 3.398 2.463 ( 0.017 0.029 -0.000) 0.033 2.779 ( 8.454 14.643 0.000) 16.908 3.040 ( 0.591 1.024 0.000) 1.182 3.099 ( 1.570 2.719 0.000) 3.140 3.398 ( 13.500 23.383 0.000) 27.000 5.625 ( -3.929 -6.806 0.000) 7.859 5.719 ( -0.742 -1.285 0.000) 1.484 6.266 ( 1.502 2.602 0.000) 3.004 6.755 ( -2.990 -5.179 0.000) 5.980 7.049 ( 5.375 9.310 0.000) 10.751 8.433 ( -5.309 -9.196 0.000) 10.618 15.859 ( -0.447 -0.774 0.000) 0.894 16.599 ( 19.020 32.944 0.000) 38.040 20.751 ( -7.184 -12.443 0.000) 14.368 ======================= Grid point 580 (116/116) ======================= 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 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 58 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.106 ( -0.000 0.000 0.000) 0.000 1.106 ( -0.000 0.000 0.000) 0.000 1.820 ( -0.000 0.000 0.000) 0.000 1.999 ( 0.000 -0.000 -0.000) 0.000 1.999 ( 0.000 -0.000 -0.000) 0.000 2.115 ( -0.000 0.000 0.000) 0.000 2.340 ( -0.000 0.000 0.000) 0.000 2.386 ( -0.000 0.000 0.000) 0.000 2.386 ( -0.000 0.000 0.000) 0.000 3.014 ( 0.000 -0.000 -0.000) 0.000 3.071 ( -0.000 0.000 0.000) 0.000 3.071 ( -0.000 0.000 0.000) 0.000 5.751 ( -0.000 0.000 0.000) 0.000 5.751 ( -0.000 0.000 0.000) 0.000 6.222 ( -0.000 0.000 0.000) 0.000 6.849 ( -0.000 0.000 0.000) 0.000 6.849 ( -0.000 0.000 0.000) 0.000 8.615 ( -0.000 0.000 0.000) 0.000 15.877 ( -0.000 0.000 0.000) 0.000 15.877 ( -0.000 0.000 0.000) 0.000 21.015 ( -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 3/21000 10.0 120.254 120.254 112.306 0.000 -0.000 -0.000 3/21000 20.0 18.942 18.942 14.842 0.000 -0.000 -0.000 3/21000 30.0 7.917 7.917 6.167 0.000 -0.000 -0.000 3/21000 40.0 4.946 4.946 3.700 0.000 -0.000 -0.000 3/21000 50.0 3.674 3.674 2.614 0.000 -0.000 -0.000 3/21000 60.0 2.971 2.971 2.020 0.000 -0.000 -0.000 3/21000 70.0 2.520 2.520 1.651 0.000 -0.000 -0.000 3/21000 80.0 2.202 2.202 1.401 0.000 -0.000 -0.000 3/21000 90.0 1.963 1.963 1.222 0.000 -0.000 -0.000 3/21000 100.0 1.777 1.777 1.086 0.000 -0.000 -0.000 3/21000 110.0 1.627 1.627 0.981 0.000 -0.000 -0.000 3/21000 120.0 1.503 1.503 0.897 0.000 -0.000 -0.000 3/21000 130.0 1.400 1.400 0.827 0.000 -0.000 -0.000 3/21000 140.0 1.312 1.312 0.769 0.000 -0.000 -0.000 3/21000 150.0 1.236 1.236 0.720 0.000 -0.000 -0.000 3/21000 160.0 1.170 1.170 0.678 0.000 -0.000 -0.000 3/21000 170.0 1.111 1.111 0.641 0.000 -0.000 -0.000 3/21000 180.0 1.059 1.059 0.609 0.000 -0.000 -0.000 3/21000 190.0 1.013 1.013 0.580 0.000 -0.000 -0.000 3/21000 200.0 0.971 0.971 0.554 0.000 -0.000 -0.000 3/21000 210.0 0.932 0.932 0.531 0.000 -0.000 -0.000 3/21000 220.0 0.897 0.897 0.509 0.000 -0.000 -0.000 3/21000 230.0 0.865 0.865 0.490 0.000 -0.000 -0.000 3/21000 240.0 0.835 0.835 0.472 0.000 -0.000 -0.000 3/21000 250.0 0.807 0.807 0.456 0.000 -0.000 -0.000 3/21000 260.0 0.781 0.781 0.440 0.000 -0.000 -0.000 3/21000 270.0 0.757 0.757 0.426 0.000 -0.000 -0.000 3/21000 280.0 0.734 0.734 0.413 0.000 -0.000 -0.000 3/21000 290.0 0.713 0.713 0.400 0.000 -0.000 -0.000 3/21000 300.0 0.693 0.693 0.388 0.000 -0.000 -0.000 3/21000 310.0 0.674 0.674 0.377 0.000 -0.000 -0.000 3/21000 320.0 0.655 0.655 0.367 0.000 -0.000 -0.000 3/21000 330.0 0.638 0.638 0.357 0.000 -0.000 -0.000 3/21000 340.0 0.622 0.622 0.348 0.000 -0.000 -0.000 3/21000 350.0 0.607 0.607 0.339 0.000 -0.000 -0.000 3/21000 360.0 0.592 0.592 0.330 0.000 -0.000 -0.000 3/21000 370.0 0.578 0.578 0.322 0.000 -0.000 -0.000 3/21000 380.0 0.565 0.565 0.315 0.000 -0.000 -0.000 3/21000 390.0 0.552 0.552 0.307 0.000 -0.000 -0.000 3/21000 400.0 0.540 0.540 0.300 0.000 -0.000 -0.000 3/21000 410.0 0.528 0.528 0.294 0.000 -0.000 -0.000 3/21000 420.0 0.517 0.517 0.287 0.000 -0.000 -0.000 3/21000 430.0 0.506 0.506 0.281 0.000 -0.000 -0.000 3/21000 440.0 0.495 0.495 0.275 0.000 -0.000 -0.000 3/21000 450.0 0.485 0.485 0.270 0.000 -0.000 -0.000 3/21000 460.0 0.476 0.476 0.264 0.000 -0.000 -0.000 3/21000 470.0 0.467 0.467 0.259 0.000 -0.000 -0.000 3/21000 480.0 0.458 0.458 0.254 0.000 -0.000 -0.000 3/21000 490.0 0.449 0.449 0.249 0.000 -0.000 -0.000 3/21000 500.0 0.441 0.441 0.245 0.000 -0.000 -0.000 3/21000 510.0 0.433 0.433 0.240 0.000 -0.000 -0.000 3/21000 520.0 0.425 0.425 0.236 0.000 -0.000 -0.000 3/21000 530.0 0.418 0.418 0.232 0.000 -0.000 -0.000 3/21000 540.0 0.411 0.411 0.228 0.000 -0.000 -0.000 3/21000 550.0 0.404 0.404 0.224 0.000 -0.000 -0.000 3/21000 560.0 0.397 0.397 0.220 0.000 -0.000 -0.000 3/21000 570.0 0.391 0.391 0.216 0.000 -0.000 -0.000 3/21000 580.0 0.384 0.384 0.213 0.000 -0.000 -0.000 3/21000 590.0 0.378 0.378 0.210 0.000 -0.000 -0.000 3/21000 600.0 0.372 0.372 0.206 0.000 -0.000 -0.000 3/21000 610.0 0.367 0.367 0.203 0.000 -0.000 -0.000 3/21000 620.0 0.361 0.361 0.200 0.000 -0.000 -0.000 3/21000 630.0 0.356 0.356 0.197 0.000 -0.000 -0.000 3/21000 640.0 0.350 0.350 0.194 0.000 -0.000 -0.000 3/21000 650.0 0.345 0.345 0.191 0.000 -0.000 -0.000 3/21000 660.0 0.340 0.340 0.188 0.000 -0.000 -0.000 3/21000 670.0 0.335 0.335 0.186 0.000 -0.000 -0.000 3/21000 680.0 0.331 0.331 0.183 0.000 -0.000 -0.000 3/21000 690.0 0.326 0.326 0.181 0.000 -0.000 -0.000 3/21000 700.0 0.322 0.322 0.178 0.000 -0.000 -0.000 3/21000 710.0 0.317 0.317 0.176 0.000 -0.000 -0.000 3/21000 720.0 0.313 0.313 0.173 0.000 -0.000 -0.000 3/21000 730.0 0.309 0.309 0.171 0.000 -0.000 -0.000 3/21000 740.0 0.305 0.305 0.169 0.000 -0.000 -0.000 3/21000 750.0 0.301 0.301 0.167 0.000 -0.000 -0.000 3/21000 760.0 0.297 0.297 0.165 0.000 -0.000 -0.000 3/21000 770.0 0.294 0.294 0.162 0.000 -0.000 -0.000 3/21000 780.0 0.290 0.290 0.160 0.000 -0.000 -0.000 3/21000 790.0 0.287 0.287 0.158 0.000 -0.000 -0.000 3/21000 800.0 0.283 0.283 0.157 0.000 -0.000 -0.000 3/21000 810.0 0.280 0.280 0.155 0.000 -0.000 -0.000 3/21000 820.0 0.276 0.276 0.153 0.000 -0.000 -0.000 3/21000 830.0 0.273 0.273 0.151 0.000 -0.000 -0.000 3/21000 840.0 0.270 0.270 0.149 0.000 -0.000 -0.000 3/21000 850.0 0.267 0.267 0.148 0.000 -0.000 -0.000 3/21000 860.0 0.264 0.264 0.146 0.000 -0.000 -0.000 3/21000 870.0 0.261 0.261 0.144 0.000 -0.000 -0.000 3/21000 880.0 0.258 0.258 0.143 0.000 -0.000 -0.000 3/21000 890.0 0.255 0.255 0.141 0.000 -0.000 -0.000 3/21000 900.0 0.253 0.253 0.140 0.000 -0.000 -0.000 3/21000 910.0 0.250 0.250 0.138 0.000 -0.000 -0.000 3/21000 920.0 0.247 0.247 0.137 0.000 -0.000 -0.000 3/21000 930.0 0.245 0.245 0.135 0.000 -0.000 -0.000 3/21000 940.0 0.242 0.242 0.134 0.000 -0.000 -0.000 3/21000 950.0 0.240 0.240 0.132 0.000 -0.000 -0.000 3/21000 960.0 0.237 0.237 0.131 0.000 -0.000 -0.000 3/21000 970.0 0.235 0.235 0.130 0.000 -0.000 -0.000 3/21000 980.0 0.233 0.233 0.128 0.000 -0.000 -0.000 3/21000 990.0 0.230 0.230 0.127 0.000 -0.000 -0.000 3/21000 1000.0 0.228 0.228 0.126 0.000 -0.000 -0.000 3/21000 Thermal conductivity related properties were written into "kappa-m101010.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:35:55]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|