----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:54:03]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cccm (66) Number of symmetry operations in supercell: 64 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.095651615000000 -5.418449370000000 0.000000000000000 b 3.095651615000000 5.418449370000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.881588349999999 Atomic positions (fractional): *1 Al 0.23920772402845 0.75838539855867 0.50000000000000 26.982 2 Al 0.76079227597155 0.24161460144133 0.50000000000000 26.982 3 Al 0.75838539855867 0.23920772402845 0.00000000000000 26.982 4 Al 0.24161460144133 0.76079227597155 0.00000000000000 26.982 *5 Se 0.50000000000000 0.00000000000000 0.16979001448252 78.960 6 Se 0.50000000000000 0.00000000000000 0.83020998551748 78.960 7 Se 0.00000000000000 0.50000000000000 0.66979001448252 78.960 *8 Se 0.18414657803336 0.34535936866111 0.00000000000000 78.960 9 Se 0.81585342196664 0.65464063133889 0.00000000000000 78.960 10 Se 0.34535936866111 0.18414657803336 0.50000000000000 78.960 11 Se 0.65464063133889 0.81585342196664 0.50000000000000 78.960 12 Se 0.00000000000000 0.50000000000000 0.33020998551748 78.960 *13 Sr 0.50000000000000 0.50000000000000 0.25000000000000 87.620 14 Sr 0.50000000000000 0.50000000000000 0.75000000000000 87.620 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.191303229999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.836898740000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.881588349999999 Atomic positions (fractional): *1 Al 0.49879656129356 0.25958883726511 0.50000000000000 26.982 > 1 2 Al 0.00120343870644 0.24041116273489 0.50000000000000 26.982 > 2 3 Al 0.99879656129356 0.24041116273489 0.00000000000000 26.982 > 3 4 Al 0.50120343870644 0.25958883726511 0.00000000000000 26.982 > 4 5 Al 0.99879656129356 0.75958883726511 0.50000000000000 26.982 > 1 6 Al 0.50120343870644 0.74041116273489 0.50000000000000 26.982 > 2 7 Al 0.49879656129356 0.74041116273489 0.00000000000000 26.982 > 3 8 Al 0.00120343870644 0.75958883726511 0.00000000000000 26.982 > 4 *9 Se 0.75000000000000 0.25000000000000 0.16979001448252 78.960 > 5 10 Se 0.75000000000000 0.25000000000000 0.83020998551748 78.960 > 6 11 Se 0.25000000000000 0.25000000000000 0.66979001448252 78.960 > 7 *12 Se 0.26475297334724 0.08060639531387 0.00000000000000 78.960 > 8 13 Se 0.23524702665277 0.41939360468613 0.00000000000000 78.960 > 9 14 Se 0.76475297334724 0.41939360468613 0.50000000000000 78.960 > 10 15 Se 0.73524702665276 0.08060639531387 0.50000000000000 78.960 > 11 16 Se 0.25000000000000 0.25000000000000 0.33020998551748 78.960 > 12 17 Se 0.25000000000000 0.75000000000000 0.16979001448252 78.960 > 5 18 Se 0.25000000000000 0.75000000000000 0.83020998551748 78.960 > 6 19 Se 0.75000000000000 0.75000000000000 0.66979001448252 78.960 > 7 20 Se 0.76475297334724 0.58060639531387 0.00000000000000 78.960 > 8 21 Se 0.73524702665276 0.91939360468613 0.00000000000000 78.960 > 9 22 Se 0.26475297334724 0.91939360468613 0.50000000000000 78.960 > 10 23 Se 0.23524702665277 0.58060639531387 0.50000000000000 78.960 > 11 24 Se 0.75000000000000 0.75000000000000 0.33020998551748 78.960 > 12 *25 Sr 0.50000000000000 0.00000000000000 0.25000000000000 87.620 > 13 26 Sr 0.50000000000000 0.00000000000000 0.75000000000000 87.620 > 14 27 Sr 0.00000000000000 0.50000000000000 0.25000000000000 87.620 > 13 28 Sr 0.00000000000000 0.50000000000000 0.75000000000000 87.620 > 14 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.382606459999998 0.000000000000000 0.000000000000000 b 0.000000000000000 21.673797480000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.881588349999999 Atomic positions (fractional): *1 Al 0.24939828064678 0.12979441863256 0.50000000000000 26.982 > 1 2 Al 0.74939828064678 0.12979441863256 0.50000000000000 26.982 > 1 3 Al 0.24939828064678 0.62979441863256 0.50000000000000 26.982 > 1 4 Al 0.74939828064678 0.62979441863256 0.50000000000000 26.982 > 1 5 Al 0.00060171935322 0.12020558136744 0.50000000000000 26.982 > 2 6 Al 0.50060171935322 0.12020558136744 0.50000000000000 26.982 > 2 7 Al 0.00060171935322 0.62020558136744 0.50000000000000 26.982 > 2 8 Al 0.50060171935322 0.62020558136744 0.50000000000000 26.982 > 2 9 Al 0.49939828064678 0.12020558136744 0.00000000000000 26.982 > 3 10 Al 0.99939828064678 0.12020558136744 0.00000000000000 26.982 > 3 11 Al 0.49939828064678 0.62020558136744 0.00000000000000 26.982 > 3 12 Al 0.99939828064678 0.62020558136744 0.00000000000000 26.982 > 3 13 Al 0.25060171935322 0.12979441863256 0.00000000000000 26.982 > 4 14 Al 0.75060171935322 0.12979441863256 0.00000000000000 26.982 > 4 15 Al 0.25060171935322 0.62979441863256 0.00000000000000 26.982 > 4 16 Al 0.75060171935322 0.62979441863256 0.00000000000000 26.982 > 4 17 Al 0.49939828064678 0.37979441863255 0.50000000000000 26.982 > 1 18 Al 0.99939828064678 0.37979441863255 0.50000000000000 26.982 > 1 19 Al 0.49939828064678 0.87979441863256 0.50000000000000 26.982 > 1 20 Al 0.99939828064678 0.87979441863256 0.50000000000000 26.982 > 1 21 Al 0.25060171935322 0.37020558136745 0.50000000000000 26.982 > 2 22 Al 0.75060171935322 0.37020558136745 0.50000000000000 26.982 > 2 23 Al 0.25060171935322 0.87020558136744 0.50000000000000 26.982 > 2 24 Al 0.75060171935322 0.87020558136744 0.50000000000000 26.982 > 2 25 Al 0.24939828064678 0.37020558136745 0.00000000000000 26.982 > 3 26 Al 0.74939828064678 0.37020558136745 0.00000000000000 26.982 > 3 27 Al 0.24939828064678 0.87020558136744 0.00000000000000 26.982 > 3 28 Al 0.74939828064678 0.87020558136744 0.00000000000000 26.982 > 3 29 Al 0.00060171935322 0.37979441863255 0.00000000000000 26.982 > 4 30 Al 0.50060171935322 0.37979441863255 0.00000000000000 26.982 > 4 31 Al 0.00060171935322 0.87979441863256 0.00000000000000 26.982 > 4 32 Al 0.50060171935322 0.87979441863256 0.00000000000000 26.982 > 4 *33 Se 0.37500000000000 0.12500000000000 0.16979001448252 78.960 > 5 34 Se 0.87500000000000 0.12500000000000 0.16979001448252 78.960 > 5 35 Se 0.37500000000000 0.62500000000000 0.16979001448252 78.960 > 5 36 Se 0.87500000000000 0.62500000000000 0.16979001448252 78.960 > 5 37 Se 0.37500000000000 0.12500000000000 0.83020998551748 78.960 > 6 38 Se 0.87500000000000 0.12500000000000 0.83020998551748 78.960 > 6 39 Se 0.37500000000000 0.62500000000000 0.83020998551748 78.960 > 6 40 Se 0.87500000000000 0.62500000000000 0.83020998551748 78.960 > 6 41 Se 0.12500000000000 0.12500000000000 0.66979001448252 78.960 > 7 42 Se 0.62500000000000 0.12500000000000 0.66979001448252 78.960 > 7 43 Se 0.12500000000000 0.62500000000000 0.66979001448252 78.960 > 7 44 Se 0.62500000000000 0.62500000000000 0.66979001448252 78.960 > 7 *45 Se 0.13237648667362 0.04030319765694 0.00000000000000 78.960 > 8 46 Se 0.63237648667362 0.04030319765694 0.00000000000000 78.960 > 8 47 Se 0.13237648667362 0.54030319765694 0.00000000000000 78.960 > 8 48 Se 0.63237648667362 0.54030319765694 0.00000000000000 78.960 > 8 49 Se 0.11762351332638 0.20969680234306 0.00000000000000 78.960 > 9 50 Se 0.61762351332638 0.20969680234306 0.00000000000000 78.960 > 9 51 Se 0.11762351332638 0.70969680234306 0.00000000000000 78.960 > 9 52 Se 0.61762351332638 0.70969680234306 0.00000000000000 78.960 > 9 53 Se 0.38237648667362 0.20969680234306 0.50000000000000 78.960 > 10 54 Se 0.88237648667362 0.20969680234306 0.50000000000000 78.960 > 10 55 Se 0.38237648667362 0.70969680234306 0.50000000000000 78.960 > 10 56 Se 0.88237648667362 0.70969680234306 0.50000000000000 78.960 > 10 57 Se 0.36762351332638 0.04030319765694 0.50000000000000 78.960 > 11 58 Se 0.86762351332638 0.04030319765694 0.50000000000000 78.960 > 11 59 Se 0.36762351332638 0.54030319765694 0.50000000000000 78.960 > 11 60 Se 0.86762351332638 0.54030319765694 0.50000000000000 78.960 > 11 61 Se 0.12500000000000 0.12500000000000 0.33020998551748 78.960 > 12 62 Se 0.62500000000000 0.12500000000000 0.33020998551748 78.960 > 12 63 Se 0.12500000000000 0.62500000000000 0.33020998551748 78.960 > 12 64 Se 0.62500000000000 0.62500000000000 0.33020998551748 78.960 > 12 65 Se 0.12500000000000 0.37500000000000 0.16979001448252 78.960 > 5 66 Se 0.62500000000000 0.37500000000000 0.16979001448252 78.960 > 5 67 Se 0.12500000000000 0.87500000000000 0.16979001448252 78.960 > 5 68 Se 0.62500000000000 0.87500000000000 0.16979001448252 78.960 > 5 69 Se 0.12500000000000 0.37500000000000 0.83020998551748 78.960 > 6 70 Se 0.62500000000000 0.37500000000000 0.83020998551748 78.960 > 6 71 Se 0.12500000000000 0.87500000000000 0.83020998551748 78.960 > 6 72 Se 0.62500000000000 0.87500000000000 0.83020998551748 78.960 > 6 73 Se 0.37500000000000 0.37500000000000 0.66979001448252 78.960 > 7 74 Se 0.87500000000000 0.37500000000000 0.66979001448252 78.960 > 7 75 Se 0.37500000000000 0.87500000000000 0.66979001448252 78.960 > 7 76 Se 0.87500000000000 0.87500000000000 0.66979001448252 78.960 > 7 77 Se 0.38237648667362 0.29030319765694 0.00000000000000 78.960 > 8 78 Se 0.88237648667362 0.29030319765694 0.00000000000000 78.960 > 8 79 Se 0.38237648667362 0.79030319765694 0.00000000000000 78.960 > 8 80 Se 0.88237648667362 0.79030319765694 0.00000000000000 78.960 > 8 81 Se 0.36762351332638 0.45969680234306 0.00000000000000 78.960 > 9 82 Se 0.86762351332638 0.45969680234306 0.00000000000000 78.960 > 9 83 Se 0.36762351332638 0.95969680234306 0.00000000000000 78.960 > 9 84 Se 0.86762351332638 0.95969680234306 0.00000000000000 78.960 > 9 85 Se 0.13237648667362 0.45969680234306 0.50000000000000 78.960 > 10 86 Se 0.63237648667362 0.45969680234306 0.50000000000000 78.960 > 10 87 Se 0.13237648667362 0.95969680234306 0.50000000000000 78.960 > 10 88 Se 0.63237648667362 0.95969680234306 0.50000000000000 78.960 > 10 89 Se 0.11762351332638 0.29030319765694 0.50000000000000 78.960 > 11 90 Se 0.61762351332638 0.29030319765694 0.50000000000000 78.960 > 11 91 Se 0.11762351332638 0.79030319765694 0.50000000000000 78.960 > 11 92 Se 0.61762351332638 0.79030319765694 0.50000000000000 78.960 > 11 93 Se 0.37500000000000 0.37500000000000 0.33020998551748 78.960 > 12 94 Se 0.87500000000000 0.37500000000000 0.33020998551748 78.960 > 12 95 Se 0.37500000000000 0.87500000000000 0.33020998551748 78.960 > 12 96 Se 0.87500000000000 0.87500000000000 0.33020998551748 78.960 > 12 *97 Sr 0.25000000000000 0.00000000000000 0.25000000000000 87.620 > 13 98 Sr 0.75000000000000 0.00000000000000 0.25000000000000 87.620 > 13 99 Sr 0.25000000000000 0.50000000000000 0.25000000000000 87.620 > 13 100 Sr 0.75000000000000 0.50000000000000 0.25000000000000 87.620 > 13 101 Sr 0.25000000000000 0.00000000000000 0.75000000000000 87.620 > 14 102 Sr 0.75000000000000 0.00000000000000 0.75000000000000 87.620 > 14 103 Sr 0.25000000000000 0.50000000000000 0.75000000000000 87.620 > 14 104 Sr 0.75000000000000 0.50000000000000 0.75000000000000 87.620 > 14 105 Sr 0.00000000000000 0.25000000000000 0.25000000000000 87.620 > 13 106 Sr 0.50000000000000 0.25000000000000 0.25000000000000 87.620 > 13 107 Sr 0.00000000000000 0.75000000000000 0.25000000000000 87.620 > 13 108 Sr 0.50000000000000 0.75000000000000 0.25000000000000 87.620 > 13 109 Sr 0.00000000000000 0.25000000000000 0.75000000000000 87.620 > 14 110 Sr 0.50000000000000 0.25000000000000 0.75000000000000 87.620 > 14 111 Sr 0.00000000000000 0.75000000000000 0.75000000000000 87.620 > 14 112 Sr 0.50000000000000 0.75000000000000 0.75000000000000 87.620 > 14 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.3958398 0.0000000 0.0000000 0.0000000 5.4715769 0.0000000 0.0000000 0.0000000 5.5216536 -------------------------- Born effective charges -------------------------- 1 Al 3.2672258 0.2643612 0.0000000 -0.0074534 2.0308981 0.0000000 0.0000000 0.0000000 2.0026556 2 Al 3.2672258 0.2643612 0.0000000 -0.0074534 2.0308981 0.0000000 0.0000000 0.0000000 2.0026556 3 Al 3.2672258 -0.2643612 0.0000000 0.0074534 2.0308981 0.0000000 0.0000000 0.0000000 2.0026556 4 Al 3.2672258 -0.2643612 0.0000000 0.0074534 2.0308981 0.0000000 0.0000000 0.0000000 2.0026556 5 Se -2.1198587 -0.3250060 0.0000000 -0.3191096 -1.5102538 0.0000000 0.0000000 0.0000000 -1.9512598 6 Se -2.1198587 -0.3250060 0.0000000 -0.3191096 -1.5102538 0.0000000 0.0000000 0.0000000 -1.9512598 7 Se -2.1198587 0.3250060 0.0000000 0.3191096 -1.5102538 0.0000000 0.0000000 0.0000000 -1.9512598 8 Se -2.1080273 0.2293713 0.0000000 0.2155190 -1.9606025 0.0000000 0.0000000 0.0000000 -1.5129619 9 Se -2.1080273 0.2293713 0.0000000 0.2155190 -1.9606025 0.0000000 0.0000000 0.0000000 -1.5129619 10 Se -2.1080273 -0.2293713 0.0000000 -0.2155190 -1.9606025 0.0000000 0.0000000 0.0000000 -1.5129619 11 Se -2.1080273 -0.2293713 0.0000000 -0.2155190 -1.9606025 0.0000000 0.0000000 0.0000000 -1.5129619 12 Se -2.1198587 0.3250060 0.0000000 0.3191096 -1.5102538 0.0000000 0.0000000 0.0000000 -1.9512598 13 Sr 1.9213203 0.0000000 0.0000000 0.0000000 2.8799164 0.0000000 0.0000000 0.0000000 2.9231322 14 Sr 1.9213203 0.0000000 0.0000000 0.0000000 2.8799164 0.0000000 0.0000000 0.0000000 2.9231322 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 336/336 Permutation basis: 8736/8736 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1024 Number of blocks in projector: 1024 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 262 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 170 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 170 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 170 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 126 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 126 Use standard eigh solver. Tree of FC basis block matrices: - (1024, 1006), data: False |-- (126, 126), data: True |-- (126, 126), data: True |-- (170, 166), data: True |-- (170, 166), data: True |-- (170, 166), data: True |-- (262, 256), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.006 Solver_block: 100 / 240 - Time: 1.031 Solver_block: 200 / 240 - Time: 1.047 Solver_block: 240 / 240 - Time: 0.474 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.581 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 336/336 Permutation basis: 8736/8736 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1024 Number of blocks in projector: 1024 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 262 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 170 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 170 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 170 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 126 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 126 Use standard eigh solver. Tree of FC basis block matrices: - (1024, 1006), data: False |-- (126, 126), data: True |-- (126, 126), data: True |-- (170, 166), data: True |-- (170, 166), data: True |-- (170, 166), data: True |-- (262, 256), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) 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 22:54:16]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:54:17]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cccm (66) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.095651615000000 -5.418449370000000 0.000000000000000 b 3.095651615000000 5.418449370000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.881588349999999 Atomic positions (fractional): 1 Al 0.23920772402845 0.75838539855867 0.50000000000000 26.982 2 Al 0.76079227597155 0.24161460144133 0.50000000000000 26.982 3 Al 0.75838539855867 0.23920772402845 0.00000000000000 26.982 4 Al 0.24161460144133 0.76079227597155 0.00000000000000 26.982 5 Se 0.50000000000000 0.00000000000000 0.16979001448252 78.960 6 Se 0.50000000000000 0.00000000000000 0.83020998551748 78.960 7 Se 0.00000000000000 0.50000000000000 0.66979001448252 78.960 8 Se 0.18414657803336 0.34535936866111 0.00000000000000 78.960 9 Se 0.81585342196664 0.65464063133889 0.00000000000000 78.960 10 Se 0.34535936866111 0.18414657803336 0.50000000000000 78.960 11 Se 0.65464063133889 0.81585342196664 0.50000000000000 78.960 12 Se 0.00000000000000 0.50000000000000 0.33020998551748 78.960 13 Sr 0.50000000000000 0.50000000000000 0.25000000000000 87.620 14 Sr 0.50000000000000 0.50000000000000 0.75000000000000 87.620 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.382606459999998 0.000000000000000 0.000000000000000 b 0.000000000000000 21.673797480000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.881588349999999 Atomic positions (fractional): 1 Al 0.24939828064678 0.12979441863256 0.50000000000000 26.982 > 1 2 Al 0.74939828064678 0.12979441863256 0.50000000000000 26.982 > 1 3 Al 0.24939828064678 0.62979441863256 0.50000000000000 26.982 > 1 4 Al 0.74939828064678 0.62979441863256 0.50000000000000 26.982 > 1 5 Al 0.00060171935322 0.12020558136744 0.50000000000000 26.982 > 5 6 Al 0.50060171935322 0.12020558136744 0.50000000000000 26.982 > 5 7 Al 0.00060171935322 0.62020558136744 0.50000000000000 26.982 > 5 8 Al 0.50060171935322 0.62020558136744 0.50000000000000 26.982 > 5 9 Al 0.49939828064678 0.12020558136744 0.00000000000000 26.982 > 9 10 Al 0.99939828064678 0.12020558136744 0.00000000000000 26.982 > 9 11 Al 0.49939828064678 0.62020558136744 0.00000000000000 26.982 > 9 12 Al 0.99939828064678 0.62020558136744 0.00000000000000 26.982 > 9 13 Al 0.25060171935322 0.12979441863256 0.00000000000000 26.982 > 13 14 Al 0.75060171935322 0.12979441863256 0.00000000000000 26.982 > 13 15 Al 0.25060171935322 0.62979441863256 0.00000000000000 26.982 > 13 16 Al 0.75060171935322 0.62979441863256 0.00000000000000 26.982 > 13 17 Al 0.49939828064678 0.37979441863255 0.50000000000000 26.982 > 1 18 Al 0.99939828064678 0.37979441863255 0.50000000000000 26.982 > 1 19 Al 0.49939828064678 0.87979441863256 0.50000000000000 26.982 > 1 20 Al 0.99939828064678 0.87979441863256 0.50000000000000 26.982 > 1 21 Al 0.25060171935322 0.37020558136745 0.50000000000000 26.982 > 5 22 Al 0.75060171935322 0.37020558136745 0.50000000000000 26.982 > 5 23 Al 0.25060171935322 0.87020558136744 0.50000000000000 26.982 > 5 24 Al 0.75060171935322 0.87020558136744 0.50000000000000 26.982 > 5 25 Al 0.24939828064678 0.37020558136745 0.00000000000000 26.982 > 9 26 Al 0.74939828064678 0.37020558136745 0.00000000000000 26.982 > 9 27 Al 0.24939828064678 0.87020558136744 0.00000000000000 26.982 > 9 28 Al 0.74939828064678 0.87020558136744 0.00000000000000 26.982 > 9 29 Al 0.00060171935322 0.37979441863255 0.00000000000000 26.982 > 13 30 Al 0.50060171935322 0.37979441863255 0.00000000000000 26.982 > 13 31 Al 0.00060171935322 0.87979441863256 0.00000000000000 26.982 > 13 32 Al 0.50060171935322 0.87979441863256 0.00000000000000 26.982 > 13 33 Se 0.37500000000000 0.12500000000000 0.16979001448252 78.960 > 33 34 Se 0.87500000000000 0.12500000000000 0.16979001448252 78.960 > 33 35 Se 0.37500000000000 0.62500000000000 0.16979001448252 78.960 > 33 36 Se 0.87500000000000 0.62500000000000 0.16979001448252 78.960 > 33 37 Se 0.37500000000000 0.12500000000000 0.83020998551748 78.960 > 37 38 Se 0.87500000000000 0.12500000000000 0.83020998551748 78.960 > 37 39 Se 0.37500000000000 0.62500000000000 0.83020998551748 78.960 > 37 40 Se 0.87500000000000 0.62500000000000 0.83020998551748 78.960 > 37 41 Se 0.12500000000000 0.12500000000000 0.66979001448252 78.960 > 41 42 Se 0.62500000000000 0.12500000000000 0.66979001448252 78.960 > 41 43 Se 0.12500000000000 0.62500000000000 0.66979001448252 78.960 > 41 44 Se 0.62500000000000 0.62500000000000 0.66979001448252 78.960 > 41 45 Se 0.13237648667362 0.04030319765694 0.00000000000000 78.960 > 45 46 Se 0.63237648667362 0.04030319765694 0.00000000000000 78.960 > 45 47 Se 0.13237648667362 0.54030319765694 0.00000000000000 78.960 > 45 48 Se 0.63237648667362 0.54030319765694 0.00000000000000 78.960 > 45 49 Se 0.11762351332638 0.20969680234306 0.00000000000000 78.960 > 49 50 Se 0.61762351332638 0.20969680234306 0.00000000000000 78.960 > 49 51 Se 0.11762351332638 0.70969680234306 0.00000000000000 78.960 > 49 52 Se 0.61762351332638 0.70969680234306 0.00000000000000 78.960 > 49 53 Se 0.38237648667362 0.20969680234306 0.50000000000000 78.960 > 53 54 Se 0.88237648667362 0.20969680234306 0.50000000000000 78.960 > 53 55 Se 0.38237648667362 0.70969680234306 0.50000000000000 78.960 > 53 56 Se 0.88237648667362 0.70969680234306 0.50000000000000 78.960 > 53 57 Se 0.36762351332638 0.04030319765694 0.50000000000000 78.960 > 57 58 Se 0.86762351332638 0.04030319765694 0.50000000000000 78.960 > 57 59 Se 0.36762351332638 0.54030319765694 0.50000000000000 78.960 > 57 60 Se 0.86762351332638 0.54030319765694 0.50000000000000 78.960 > 57 61 Se 0.12500000000000 0.12500000000000 0.33020998551748 78.960 > 61 62 Se 0.62500000000000 0.12500000000000 0.33020998551748 78.960 > 61 63 Se 0.12500000000000 0.62500000000000 0.33020998551748 78.960 > 61 64 Se 0.62500000000000 0.62500000000000 0.33020998551748 78.960 > 61 65 Se 0.12500000000000 0.37500000000000 0.16979001448252 78.960 > 33 66 Se 0.62500000000000 0.37500000000000 0.16979001448252 78.960 > 33 67 Se 0.12500000000000 0.87500000000000 0.16979001448252 78.960 > 33 68 Se 0.62500000000000 0.87500000000000 0.16979001448252 78.960 > 33 69 Se 0.12500000000000 0.37500000000000 0.83020998551748 78.960 > 37 70 Se 0.62500000000000 0.37500000000000 0.83020998551748 78.960 > 37 71 Se 0.12500000000000 0.87500000000000 0.83020998551748 78.960 > 37 72 Se 0.62500000000000 0.87500000000000 0.83020998551748 78.960 > 37 73 Se 0.37500000000000 0.37500000000000 0.66979001448252 78.960 > 41 74 Se 0.87500000000000 0.37500000000000 0.66979001448252 78.960 > 41 75 Se 0.37500000000000 0.87500000000000 0.66979001448252 78.960 > 41 76 Se 0.87500000000000 0.87500000000000 0.66979001448252 78.960 > 41 77 Se 0.38237648667362 0.29030319765694 0.00000000000000 78.960 > 45 78 Se 0.88237648667362 0.29030319765694 0.00000000000000 78.960 > 45 79 Se 0.38237648667362 0.79030319765694 0.00000000000000 78.960 > 45 80 Se 0.88237648667362 0.79030319765694 0.00000000000000 78.960 > 45 81 Se 0.36762351332638 0.45969680234306 0.00000000000000 78.960 > 49 82 Se 0.86762351332638 0.45969680234306 0.00000000000000 78.960 > 49 83 Se 0.36762351332638 0.95969680234306 0.00000000000000 78.960 > 49 84 Se 0.86762351332638 0.95969680234306 0.00000000000000 78.960 > 49 85 Se 0.13237648667362 0.45969680234306 0.50000000000000 78.960 > 53 86 Se 0.63237648667362 0.45969680234306 0.50000000000000 78.960 > 53 87 Se 0.13237648667362 0.95969680234306 0.50000000000000 78.960 > 53 88 Se 0.63237648667362 0.95969680234306 0.50000000000000 78.960 > 53 89 Se 0.11762351332638 0.29030319765694 0.50000000000000 78.960 > 57 90 Se 0.61762351332638 0.29030319765694 0.50000000000000 78.960 > 57 91 Se 0.11762351332638 0.79030319765694 0.50000000000000 78.960 > 57 92 Se 0.61762351332638 0.79030319765694 0.50000000000000 78.960 > 57 93 Se 0.37500000000000 0.37500000000000 0.33020998551748 78.960 > 61 94 Se 0.87500000000000 0.37500000000000 0.33020998551748 78.960 > 61 95 Se 0.37500000000000 0.87500000000000 0.33020998551748 78.960 > 61 96 Se 0.87500000000000 0.87500000000000 0.33020998551748 78.960 > 61 97 Sr 0.25000000000000 0.00000000000000 0.25000000000000 87.620 > 97 98 Sr 0.75000000000000 0.00000000000000 0.25000000000000 87.620 > 97 99 Sr 0.25000000000000 0.50000000000000 0.25000000000000 87.620 > 97 100 Sr 0.75000000000000 0.50000000000000 0.25000000000000 87.620 > 97 101 Sr 0.25000000000000 0.00000000000000 0.75000000000000 87.620 > 101 102 Sr 0.75000000000000 0.00000000000000 0.75000000000000 87.620 > 101 103 Sr 0.25000000000000 0.50000000000000 0.75000000000000 87.620 > 101 104 Sr 0.75000000000000 0.50000000000000 0.75000000000000 87.620 > 101 105 Sr 0.00000000000000 0.25000000000000 0.25000000000000 87.620 > 97 106 Sr 0.50000000000000 0.25000000000000 0.25000000000000 87.620 > 97 107 Sr 0.00000000000000 0.75000000000000 0.25000000000000 87.620 > 97 108 Sr 0.50000000000000 0.75000000000000 0.25000000000000 87.620 > 97 109 Sr 0.00000000000000 0.25000000000000 0.75000000000000 87.620 > 101 110 Sr 0.50000000000000 0.25000000000000 0.75000000000000 87.620 > 101 111 Sr 0.00000000000000 0.75000000000000 0.75000000000000 87.620 > 101 112 Sr 0.50000000000000 0.75000000000000 0.75000000000000 87.620 > 101 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.3958398 0.0000000 0.0000000 0.0000000 5.4715769 0.0000000 0.0000000 0.0000000 5.5216536 -------------------------- Born effective charges -------------------------- 1 Al 3.2672258 0.2643612 0.0000000 -0.0074534 2.0308981 0.0000000 0.0000000 0.0000000 2.0026556 2 Al 3.2672258 0.2643612 0.0000000 -0.0074534 2.0308981 0.0000000 0.0000000 0.0000000 2.0026556 3 Al 3.2672258 -0.2643612 0.0000000 0.0074534 2.0308981 0.0000000 0.0000000 0.0000000 2.0026556 4 Al 3.2672258 -0.2643612 0.0000000 0.0074534 2.0308981 0.0000000 0.0000000 0.0000000 2.0026556 5 Se -2.1198587 -0.3250060 0.0000000 -0.3191096 -1.5102538 0.0000000 0.0000000 0.0000000 -1.9512598 6 Se -2.1198587 -0.3250060 0.0000000 -0.3191096 -1.5102538 0.0000000 0.0000000 0.0000000 -1.9512598 7 Se -2.1198587 0.3250060 0.0000000 0.3191096 -1.5102538 0.0000000 0.0000000 0.0000000 -1.9512598 8 Se -2.1080273 0.2293713 0.0000000 0.2155190 -1.9606025 0.0000000 0.0000000 0.0000000 -1.5129619 9 Se -2.1080273 0.2293713 0.0000000 0.2155190 -1.9606025 0.0000000 0.0000000 0.0000000 -1.5129619 10 Se -2.1080273 -0.2293713 0.0000000 -0.2155190 -1.9606025 0.0000000 0.0000000 0.0000000 -1.5129619 11 Se -2.1080273 -0.2293713 0.0000000 -0.2155190 -1.9606025 0.0000000 0.0000000 0.0000000 -1.5129619 12 Se -2.1198587 0.3250060 0.0000000 0.3191096 -1.5102538 0.0000000 0.0000000 0.0000000 -1.9512598 13 Sr 1.9213203 0.0000000 0.0000000 0.0000000 2.8799164 0.0000000 0.0000000 0.0000000 2.9231322 14 Sr 1.9213203 0.0000000 0.0000000 0.0000000 2.8799164 0.0000000 0.0000000 0.0000000 2.9231322 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 45, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000001 (xxx) 0.00000001 (xxx) 0.00000001 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xy) 0.00000000 (xy) 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 22:54:30]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:54:31]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cccm (66) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.095651615000000 -5.418449370000000 0.000000000000000 b 3.095651615000000 5.418449370000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.881588349999999 Atomic positions (fractional): 1 Al 0.23920772402845 0.75838539855867 0.50000000000000 26.982 2 Al 0.76079227597155 0.24161460144133 0.50000000000000 26.982 3 Al 0.75838539855867 0.23920772402845 0.00000000000000 26.982 4 Al 0.24161460144133 0.76079227597155 0.00000000000000 26.982 5 Se 0.50000000000000 0.00000000000000 0.16979001448252 78.960 6 Se 0.50000000000000 0.00000000000000 0.83020998551748 78.960 7 Se 0.00000000000000 0.50000000000000 0.66979001448252 78.960 8 Se 0.18414657803336 0.34535936866111 0.00000000000000 78.960 9 Se 0.81585342196664 0.65464063133889 0.00000000000000 78.960 10 Se 0.34535936866111 0.18414657803336 0.50000000000000 78.960 11 Se 0.65464063133889 0.81585342196664 0.50000000000000 78.960 12 Se 0.00000000000000 0.50000000000000 0.33020998551748 78.960 13 Sr 0.50000000000000 0.50000000000000 0.25000000000000 87.620 14 Sr 0.50000000000000 0.50000000000000 0.75000000000000 87.620 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.382606459999998 0.000000000000000 0.000000000000000 b 0.000000000000000 21.673797480000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.881588349999999 Atomic positions (fractional): 1 Al 0.24939828064678 0.12979441863256 0.50000000000000 26.982 > 1 2 Al 0.74939828064678 0.12979441863256 0.50000000000000 26.982 > 1 3 Al 0.24939828064678 0.62979441863256 0.50000000000000 26.982 > 1 4 Al 0.74939828064678 0.62979441863256 0.50000000000000 26.982 > 1 5 Al 0.00060171935322 0.12020558136744 0.50000000000000 26.982 > 5 6 Al 0.50060171935322 0.12020558136744 0.50000000000000 26.982 > 5 7 Al 0.00060171935322 0.62020558136744 0.50000000000000 26.982 > 5 8 Al 0.50060171935322 0.62020558136744 0.50000000000000 26.982 > 5 9 Al 0.49939828064678 0.12020558136744 0.00000000000000 26.982 > 9 10 Al 0.99939828064678 0.12020558136744 0.00000000000000 26.982 > 9 11 Al 0.49939828064678 0.62020558136744 0.00000000000000 26.982 > 9 12 Al 0.99939828064678 0.62020558136744 0.00000000000000 26.982 > 9 13 Al 0.25060171935322 0.12979441863256 0.00000000000000 26.982 > 13 14 Al 0.75060171935322 0.12979441863256 0.00000000000000 26.982 > 13 15 Al 0.25060171935322 0.62979441863256 0.00000000000000 26.982 > 13 16 Al 0.75060171935322 0.62979441863256 0.00000000000000 26.982 > 13 17 Al 0.49939828064678 0.37979441863255 0.50000000000000 26.982 > 1 18 Al 0.99939828064678 0.37979441863255 0.50000000000000 26.982 > 1 19 Al 0.49939828064678 0.87979441863256 0.50000000000000 26.982 > 1 20 Al 0.99939828064678 0.87979441863256 0.50000000000000 26.982 > 1 21 Al 0.25060171935322 0.37020558136745 0.50000000000000 26.982 > 5 22 Al 0.75060171935322 0.37020558136745 0.50000000000000 26.982 > 5 23 Al 0.25060171935322 0.87020558136744 0.50000000000000 26.982 > 5 24 Al 0.75060171935322 0.87020558136744 0.50000000000000 26.982 > 5 25 Al 0.24939828064678 0.37020558136745 0.00000000000000 26.982 > 9 26 Al 0.74939828064678 0.37020558136745 0.00000000000000 26.982 > 9 27 Al 0.24939828064678 0.87020558136744 0.00000000000000 26.982 > 9 28 Al 0.74939828064678 0.87020558136744 0.00000000000000 26.982 > 9 29 Al 0.00060171935322 0.37979441863255 0.00000000000000 26.982 > 13 30 Al 0.50060171935322 0.37979441863255 0.00000000000000 26.982 > 13 31 Al 0.00060171935322 0.87979441863256 0.00000000000000 26.982 > 13 32 Al 0.50060171935322 0.87979441863256 0.00000000000000 26.982 > 13 33 Se 0.37500000000000 0.12500000000000 0.16979001448252 78.960 > 33 34 Se 0.87500000000000 0.12500000000000 0.16979001448252 78.960 > 33 35 Se 0.37500000000000 0.62500000000000 0.16979001448252 78.960 > 33 36 Se 0.87500000000000 0.62500000000000 0.16979001448252 78.960 > 33 37 Se 0.37500000000000 0.12500000000000 0.83020998551748 78.960 > 37 38 Se 0.87500000000000 0.12500000000000 0.83020998551748 78.960 > 37 39 Se 0.37500000000000 0.62500000000000 0.83020998551748 78.960 > 37 40 Se 0.87500000000000 0.62500000000000 0.83020998551748 78.960 > 37 41 Se 0.12500000000000 0.12500000000000 0.66979001448252 78.960 > 41 42 Se 0.62500000000000 0.12500000000000 0.66979001448252 78.960 > 41 43 Se 0.12500000000000 0.62500000000000 0.66979001448252 78.960 > 41 44 Se 0.62500000000000 0.62500000000000 0.66979001448252 78.960 > 41 45 Se 0.13237648667362 0.04030319765694 0.00000000000000 78.960 > 45 46 Se 0.63237648667362 0.04030319765694 0.00000000000000 78.960 > 45 47 Se 0.13237648667362 0.54030319765694 0.00000000000000 78.960 > 45 48 Se 0.63237648667362 0.54030319765694 0.00000000000000 78.960 > 45 49 Se 0.11762351332638 0.20969680234306 0.00000000000000 78.960 > 49 50 Se 0.61762351332638 0.20969680234306 0.00000000000000 78.960 > 49 51 Se 0.11762351332638 0.70969680234306 0.00000000000000 78.960 > 49 52 Se 0.61762351332638 0.70969680234306 0.00000000000000 78.960 > 49 53 Se 0.38237648667362 0.20969680234306 0.50000000000000 78.960 > 53 54 Se 0.88237648667362 0.20969680234306 0.50000000000000 78.960 > 53 55 Se 0.38237648667362 0.70969680234306 0.50000000000000 78.960 > 53 56 Se 0.88237648667362 0.70969680234306 0.50000000000000 78.960 > 53 57 Se 0.36762351332638 0.04030319765694 0.50000000000000 78.960 > 57 58 Se 0.86762351332638 0.04030319765694 0.50000000000000 78.960 > 57 59 Se 0.36762351332638 0.54030319765694 0.50000000000000 78.960 > 57 60 Se 0.86762351332638 0.54030319765694 0.50000000000000 78.960 > 57 61 Se 0.12500000000000 0.12500000000000 0.33020998551748 78.960 > 61 62 Se 0.62500000000000 0.12500000000000 0.33020998551748 78.960 > 61 63 Se 0.12500000000000 0.62500000000000 0.33020998551748 78.960 > 61 64 Se 0.62500000000000 0.62500000000000 0.33020998551748 78.960 > 61 65 Se 0.12500000000000 0.37500000000000 0.16979001448252 78.960 > 33 66 Se 0.62500000000000 0.37500000000000 0.16979001448252 78.960 > 33 67 Se 0.12500000000000 0.87500000000000 0.16979001448252 78.960 > 33 68 Se 0.62500000000000 0.87500000000000 0.16979001448252 78.960 > 33 69 Se 0.12500000000000 0.37500000000000 0.83020998551748 78.960 > 37 70 Se 0.62500000000000 0.37500000000000 0.83020998551748 78.960 > 37 71 Se 0.12500000000000 0.87500000000000 0.83020998551748 78.960 > 37 72 Se 0.62500000000000 0.87500000000000 0.83020998551748 78.960 > 37 73 Se 0.37500000000000 0.37500000000000 0.66979001448252 78.960 > 41 74 Se 0.87500000000000 0.37500000000000 0.66979001448252 78.960 > 41 75 Se 0.37500000000000 0.87500000000000 0.66979001448252 78.960 > 41 76 Se 0.87500000000000 0.87500000000000 0.66979001448252 78.960 > 41 77 Se 0.38237648667362 0.29030319765694 0.00000000000000 78.960 > 45 78 Se 0.88237648667362 0.29030319765694 0.00000000000000 78.960 > 45 79 Se 0.38237648667362 0.79030319765694 0.00000000000000 78.960 > 45 80 Se 0.88237648667362 0.79030319765694 0.00000000000000 78.960 > 45 81 Se 0.36762351332638 0.45969680234306 0.00000000000000 78.960 > 49 82 Se 0.86762351332638 0.45969680234306 0.00000000000000 78.960 > 49 83 Se 0.36762351332638 0.95969680234306 0.00000000000000 78.960 > 49 84 Se 0.86762351332638 0.95969680234306 0.00000000000000 78.960 > 49 85 Se 0.13237648667362 0.45969680234306 0.50000000000000 78.960 > 53 86 Se 0.63237648667362 0.45969680234306 0.50000000000000 78.960 > 53 87 Se 0.13237648667362 0.95969680234306 0.50000000000000 78.960 > 53 88 Se 0.63237648667362 0.95969680234306 0.50000000000000 78.960 > 53 89 Se 0.11762351332638 0.29030319765694 0.50000000000000 78.960 > 57 90 Se 0.61762351332638 0.29030319765694 0.50000000000000 78.960 > 57 91 Se 0.11762351332638 0.79030319765694 0.50000000000000 78.960 > 57 92 Se 0.61762351332638 0.79030319765694 0.50000000000000 78.960 > 57 93 Se 0.37500000000000 0.37500000000000 0.33020998551748 78.960 > 61 94 Se 0.87500000000000 0.37500000000000 0.33020998551748 78.960 > 61 95 Se 0.37500000000000 0.87500000000000 0.33020998551748 78.960 > 61 96 Se 0.87500000000000 0.87500000000000 0.33020998551748 78.960 > 61 97 Sr 0.25000000000000 0.00000000000000 0.25000000000000 87.620 > 97 98 Sr 0.75000000000000 0.00000000000000 0.25000000000000 87.620 > 97 99 Sr 0.25000000000000 0.50000000000000 0.25000000000000 87.620 > 97 100 Sr 0.75000000000000 0.50000000000000 0.25000000000000 87.620 > 97 101 Sr 0.25000000000000 0.00000000000000 0.75000000000000 87.620 > 101 102 Sr 0.75000000000000 0.00000000000000 0.75000000000000 87.620 > 101 103 Sr 0.25000000000000 0.50000000000000 0.75000000000000 87.620 > 101 104 Sr 0.75000000000000 0.50000000000000 0.75000000000000 87.620 > 101 105 Sr 0.00000000000000 0.25000000000000 0.25000000000000 87.620 > 97 106 Sr 0.50000000000000 0.25000000000000 0.25000000000000 87.620 > 97 107 Sr 0.00000000000000 0.75000000000000 0.25000000000000 87.620 > 97 108 Sr 0.50000000000000 0.75000000000000 0.25000000000000 87.620 > 97 109 Sr 0.00000000000000 0.25000000000000 0.75000000000000 87.620 > 101 110 Sr 0.50000000000000 0.25000000000000 0.75000000000000 87.620 > 101 111 Sr 0.00000000000000 0.75000000000000 0.75000000000000 87.620 > 101 112 Sr 0.50000000000000 0.75000000000000 0.75000000000000 87.620 > 101 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.3958398 0.0000000 0.0000000 0.0000000 5.4715769 0.0000000 0.0000000 0.0000000 5.5216536 -------------------------- Born effective charges -------------------------- 1 Al 3.2672258 0.2643612 0.0000000 -0.0074534 2.0308981 0.0000000 0.0000000 0.0000000 2.0026556 2 Al 3.2672258 0.2643612 0.0000000 -0.0074534 2.0308981 0.0000000 0.0000000 0.0000000 2.0026556 3 Al 3.2672258 -0.2643612 0.0000000 0.0074534 2.0308981 0.0000000 0.0000000 0.0000000 2.0026556 4 Al 3.2672258 -0.2643612 0.0000000 0.0074534 2.0308981 0.0000000 0.0000000 0.0000000 2.0026556 5 Se -2.1198587 -0.3250060 0.0000000 -0.3191096 -1.5102538 0.0000000 0.0000000 0.0000000 -1.9512598 6 Se -2.1198587 -0.3250060 0.0000000 -0.3191096 -1.5102538 0.0000000 0.0000000 0.0000000 -1.9512598 7 Se -2.1198587 0.3250060 0.0000000 0.3191096 -1.5102538 0.0000000 0.0000000 0.0000000 -1.9512598 8 Se -2.1080273 0.2293713 0.0000000 0.2155190 -1.9606025 0.0000000 0.0000000 0.0000000 -1.5129619 9 Se -2.1080273 0.2293713 0.0000000 0.2155190 -1.9606025 0.0000000 0.0000000 0.0000000 -1.5129619 10 Se -2.1080273 -0.2293713 0.0000000 -0.2155190 -1.9606025 0.0000000 0.0000000 0.0000000 -1.5129619 11 Se -2.1080273 -0.2293713 0.0000000 -0.2155190 -1.9606025 0.0000000 0.0000000 0.0000000 -1.5129619 12 Se -2.1198587 0.3250060 0.0000000 0.3191096 -1.5102538 0.0000000 0.0000000 0.0000000 -1.9512598 13 Sr 1.9213203 0.0000000 0.0000000 0.0000000 2.8799164 0.0000000 0.0000000 0.0000000 2.9231322 14 Sr 1.9213203 0.0000000 0.0000000 0.0000000 2.8799164 0.0000000 0.0000000 0.0000000 2.9231322 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (xxx) 0.00000001 (xxx) 0.00000001 (xxx) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- 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 ... [ 9 9 5 ] 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: 0.58, Number of G-points: 301, Lambda: 0.15 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/75) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 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 1.405 ( 0.000 0.000 0.000) 0.000 1.517 ( 0.000 0.000 0.000) 0.000 1.765 ( 0.000 0.000 0.000) 0.000 1.794 ( 0.000 0.000 0.000) 0.000 2.249 ( 0.000 0.000 0.000) 0.000 2.254 ( 0.000 0.000 0.000) 0.000 2.354 ( 0.000 0.000 0.000) 0.000 2.744 ( 0.000 0.000 0.000) 0.000 2.929 ( 0.000 0.000 0.000) 0.000 2.993 ( 0.000 0.000 0.000) 0.000 3.193 ( 0.000 0.000 0.000) 0.000 3.213 ( 0.000 0.000 0.000) 0.000 3.238 ( 0.000 0.000 0.000) 0.000 3.442 ( 0.000 0.000 0.000) 0.000 3.493 ( 0.000 0.000 0.000) 0.000 3.602 ( 0.000 0.000 0.000) 0.000 3.864 ( 0.000 0.000 0.000) 0.000 3.881 ( 0.000 0.000 0.000) 0.000 3.907 ( 0.000 0.000 0.000) 0.000 4.033 ( 0.000 0.000 0.000) 0.000 4.205 ( 0.000 0.000 0.000) 0.000 4.989 ( 0.000 0.000 0.000) 0.000 5.016 ( 0.000 0.000 0.000) 0.000 5.185 ( 0.000 0.000 0.000) 0.000 5.387 ( 0.000 0.000 0.000) 0.000 6.195 ( 0.000 0.000 0.000) 0.000 6.225 ( 0.000 0.000 0.000) 0.000 8.683 ( 0.000 0.000 0.000) 0.000 8.699 ( 0.000 0.000 0.000) 0.000 8.785 ( 0.000 0.000 0.000) 0.000 8.797 ( 0.000 0.000 0.000) 0.000 9.468 ( 0.000 0.000 0.000) 0.000 9.480 ( 0.000 0.000 0.000) 0.000 10.664 ( 0.000 0.000 0.000) 0.000 10.888 ( 0.000 0.000 0.000) 0.000 10.930 ( 0.000 0.000 0.000) 0.000 11.551 ( 0.000 0.000 0.000) 0.000 12.462 ( 0.000 0.000 0.000) 0.000 12.776 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/75) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.431 ( 18.893 -8.357 0.000) 20.659 0.500 ( 19.510 -12.925 0.000) 23.403 0.909 ( 41.406 -12.263 0.000) 43.184 1.433 ( 0.867 -2.905 0.000) 3.031 1.620 ( 8.170 -3.690 0.000) 8.965 1.792 ( 0.960 2.772 0.000) 2.934 1.902 ( 13.047 -2.316 0.000) 13.251 2.144 ( -6.861 -4.110 0.000) 7.998 2.370 ( 3.620 6.252 0.000) 7.224 2.495 ( 8.333 -0.261 0.000) 8.337 2.763 ( 1.198 -1.061 0.000) 1.600 2.946 ( 1.190 8.566 0.000) 8.649 2.990 ( -4.649 -7.516 0.000) 8.838 3.141 ( -5.912 -0.775 0.000) 5.962 3.164 ( -7.203 0.531 0.000) 7.222 3.264 ( -0.339 -7.903 0.000) 7.910 3.343 ( -7.888 3.010 0.000) 8.443 3.362 ( -8.167 0.471 0.000) 8.181 3.725 ( -5.235 8.133 0.000) 9.672 3.740 ( 9.909 0.923 0.000) 9.952 3.975 ( 0.743 -3.169 0.000) 3.255 3.989 ( -3.851 -0.032 0.000) 3.851 4.029 ( -3.706 -9.291 0.000) 10.003 4.248 ( 3.908 0.466 0.000) 3.936 4.729 ( -20.141 0.423 0.000) 20.145 4.902 ( -10.257 -3.502 0.000) 10.838 5.413 ( 14.119 0.144 0.000) 14.120 5.482 ( 7.159 -1.376 0.000) 7.290 6.178 ( -1.817 0.146 0.000) 1.823 6.206 ( -1.914 0.266 0.000) 1.933 8.678 ( -0.379 0.778 0.000) 0.866 8.710 ( 0.906 -1.786 0.000) 2.002 8.804 ( 1.941 -0.066 0.000) 1.942 8.810 ( 1.416 -0.077 0.000) 1.418 9.596 ( 13.685 1.049 0.000) 13.725 10.252 ( 14.895 8.168 0.000) 16.987 10.691 ( 2.767 -0.493 0.000) 2.811 10.961 ( 5.262 -2.465 0.000) 5.811 11.514 ( -4.104 -0.429 0.000) 4.127 11.893 ( 10.603 15.858 0.000) 19.076 12.426 ( -4.655 -1.389 0.000) 4.858 12.729 ( -5.923 -1.544 0.000) 6.121 ======================= Grid point 2 (3/75) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.841 ( 16.930 -8.469 0.000) 18.930 0.944 ( 16.021 -9.844 0.000) 18.803 1.473 ( -1.030 -4.814 0.000) 4.923 1.657 ( 23.336 -10.565 0.000) 25.617 1.779 ( 2.293 3.815 0.000) 4.452 1.877 ( 18.987 -3.382 0.000) 19.286 2.141 ( -0.270 -5.864 0.000) 5.870 2.227 ( 18.557 -2.062 0.000) 18.671 2.389 ( 5.747 3.259 0.000) 6.607 2.589 ( 2.000 1.948 0.000) 2.792 2.776 ( -0.020 1.672 0.000) 1.672 2.921 ( 4.978 5.966 0.000) 7.770 2.941 ( -6.755 0.160 0.000) 6.757 3.018 ( -7.258 -1.087 0.000) 7.339 3.026 ( -7.381 -2.824 0.000) 7.903 3.153 ( -8.527 2.794 0.000) 8.973 3.204 ( -7.578 -0.217 0.000) 7.581 3.359 ( 0.308 -7.424 0.000) 7.431 3.572 ( -2.370 6.044 0.000) 6.492 3.881 ( 3.943 2.279 0.000) 4.554 3.929 ( 0.370 -0.480 0.000) 0.606 3.937 ( -5.542 0.491 0.000) 5.564 4.078 ( -0.675 -4.728 0.000) 4.776 4.306 ( 2.882 0.952 0.000) 3.035 4.369 ( -18.891 -0.781 0.000) 18.907 4.727 ( -13.039 -3.825 0.000) 13.588 5.616 ( 9.326 0.639 0.000) 9.347 5.654 ( 10.113 -0.324 0.000) 10.118 6.129 ( -3.381 0.124 0.000) 3.383 6.155 ( -3.334 0.270 0.000) 3.345 8.669 ( 0.595 0.712 0.000) 0.928 8.770 ( 2.578 -3.571 0.000) 4.405 8.842 ( 2.183 0.036 0.000) 2.183 8.850 ( 2.606 -0.160 0.000) 2.611 9.883 ( 18.530 1.982 0.000) 18.635 10.472 ( 10.633 -3.918 0.000) 11.332 10.772 ( 5.233 -1.083 0.000) 5.344 11.123 ( 10.677 -0.660 0.000) 10.698 11.426 ( -6.109 -0.728 0.000) 6.152 11.912 ( 5.704 10.558 0.000) 12.001 12.333 ( -7.232 -2.017 0.000) 7.508 12.605 ( -10.283 -3.478 0.000) 10.855 ======================= Grid point 3 (4/75) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.197 ( 12.827 -7.643 0.000) 14.931 1.233 ( 7.545 -3.257 0.000) 8.218 1.509 ( 0.413 -4.227 0.000) 4.247 1.807 ( 3.412 1.552 0.000) 3.748 1.964 ( 8.184 -7.271 0.000) 10.947 2.205 ( 0.976 -3.640 0.000) 3.769 2.226 ( 7.813 -4.812 0.000) 9.176 2.508 ( -5.998 4.734 0.000) 7.641 2.547 ( 16.186 2.548 0.000) 16.385 2.599 ( 15.071 3.394 0.000) 15.448 2.769 ( 1.270 1.523 0.000) 1.983 2.796 ( -3.611 -1.121 0.000) 3.781 2.905 ( -0.691 3.315 0.000) 3.387 2.926 ( -1.037 3.577 0.000) 3.724 3.027 ( 2.403 -2.164 0.000) 3.234 3.047 ( -0.832 -2.030 0.000) 2.194 3.087 ( -5.941 -1.848 0.000) 6.222 3.436 ( 0.568 -5.968 0.000) 5.995 3.496 ( -2.871 4.156 0.000) 5.052 3.776 ( -11.650 -0.251 0.000) 11.653 3.812 ( -3.691 3.213 0.000) 4.894 4.033 ( 5.709 -0.885 0.000) 5.777 4.049 ( -9.381 -6.725 0.000) 11.543 4.156 ( -3.081 0.510 0.000) 3.123 4.326 ( 0.765 1.400 0.000) 1.595 4.521 ( -12.634 -1.579 0.000) 12.732 5.762 ( 7.703 0.557 0.000) 7.723 5.815 ( 8.048 1.056 0.000) 8.117 6.057 ( -4.588 -0.163 0.000) 4.591 6.088 ( -4.047 -0.348 0.000) 4.062 8.688 ( 1.793 -0.036 0.000) 1.793 8.864 ( 3.170 -3.787 0.000) 4.939 8.880 ( 1.922 0.077 0.000) 1.923 8.894 ( 1.985 -0.116 0.000) 1.988 10.182 ( 15.826 1.297 0.000) 15.879 10.670 ( 5.663 -4.755 0.000) 7.394 10.897 ( 6.945 -1.547 0.000) 7.115 11.316 ( -6.734 -0.346 0.000) 6.743 11.342 ( 13.603 1.508 0.000) 13.687 11.851 ( -1.987 7.680 0.000) 7.933 12.216 ( -7.355 0.012 0.000) 7.355 12.468 ( -8.735 -5.516 0.000) 10.331 ======================= Grid point 4 (5/75) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.298 ( 0.327 0.454 0.000) 0.560 1.426 ( 5.101 -3.710 0.000) 6.307 1.567 ( 1.695 -1.627 0.000) 2.350 1.846 ( 1.414 0.135 0.000) 1.420 2.187 ( 8.555 -5.761 0.000) 10.314 2.249 ( 1.393 -2.443 0.000) 2.812 2.343 ( 2.529 -0.770 0.000) 2.644 2.344 ( -5.622 4.118 0.000) 6.969 2.472 ( -9.141 1.262 0.000) 9.228 2.740 ( 0.526 3.652 0.000) 3.690 2.771 ( -0.085 0.375 0.000) 0.384 2.893 ( 2.327 2.228 0.000) 3.221 2.910 ( 13.010 1.165 0.000) 13.063 2.990 ( 1.987 -1.969 0.000) 2.797 2.990 ( -3.911 -1.016 0.000) 4.041 3.108 ( 1.404 -1.641 0.000) 2.160 3.197 ( 10.580 0.308 0.000) 10.584 3.348 ( -3.984 4.240 0.000) 5.818 3.501 ( 0.877 -3.263 0.000) 3.379 3.567 ( -12.655 -3.280 0.000) 13.073 3.718 ( -2.381 2.691 0.000) 3.593 3.977 ( -4.212 -2.956 0.000) 5.146 4.122 ( 2.615 -0.896 0.000) 2.764 4.166 ( 3.031 -1.300 0.000) 3.298 4.312 ( -0.437 0.987 0.000) 1.079 4.328 ( -8.183 1.114 0.000) 8.259 5.878 ( 5.967 1.028 0.000) 6.055 5.923 ( 5.183 1.270 0.000) 5.337 5.976 ( -4.403 -0.680 0.000) 4.455 6.018 ( -4.519 -1.075 0.000) 4.645 8.720 ( 1.068 -0.212 0.000) 1.089 8.905 ( 0.780 0.050 0.000) 0.782 8.920 ( 0.694 -0.052 0.000) 0.696 8.939 ( 1.471 -1.660 0.000) 2.218 10.389 ( 6.885 0.190 0.000) 6.888 10.765 ( 1.423 -1.800 0.000) 2.294 11.044 ( 7.540 -1.441 0.000) 7.676 11.189 ( -7.241 0.635 0.000) 7.269 11.544 ( 9.139 2.298 0.000) 9.423 11.735 ( -3.512 1.703 0.000) 3.903 12.073 ( -6.408 0.418 0.000) 6.421 12.418 ( -2.222 -2.558 0.000) 3.389 ======================= Grid point 10 (6/75) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.750 ( 19.273 0.000 0.000) 19.273 0.837 ( 22.121 0.000 0.000) 22.121 1.421 ( -0.362 -0.000 0.000) 0.362 1.538 ( 27.544 0.000 0.000) 27.544 1.841 ( 19.227 0.000 0.000) 19.227 1.842 ( 1.977 0.000 0.000) 1.977 2.055 ( 0.379 0.000 0.000) 0.379 2.205 ( 20.657 0.000 0.000) 20.657 2.436 ( 4.209 0.000 0.000) 4.209 2.611 ( 4.102 0.000 0.000) 4.102 2.781 ( 0.758 0.000 0.000) 0.758 2.934 ( -1.438 -0.000 0.000) 1.438 2.987 ( -10.806 -0.000 0.000) 10.806 2.990 ( -8.120 -0.000 0.000) 8.120 3.030 ( 1.645 0.000 0.000) 1.645 3.186 ( -5.462 -0.000 0.000) 5.462 3.195 ( -9.415 -0.000 0.000) 9.415 3.267 ( -0.220 -0.000 0.000) 0.220 3.649 ( -5.407 -0.000 0.000) 5.407 3.908 ( 7.806 0.000 0.000) 7.806 3.921 ( -3.497 -0.000 0.000) 3.497 3.960 ( -2.624 -0.000 0.000) 2.624 3.984 ( -1.785 -0.000 0.000) 1.785 4.315 ( 2.881 0.000 0.000) 2.881 4.369 ( -18.381 -0.000 0.000) 18.381 4.675 ( -11.894 -0.000 0.000) 11.894 5.624 ( 8.490 0.000 0.000) 8.490 5.650 ( 11.670 0.000 0.000) 11.670 6.131 ( -3.455 -0.000 0.000) 3.455 6.158 ( -3.492 -0.000 0.000) 3.492 8.699 ( 1.418 0.000 0.000) 1.418 8.709 ( 1.325 0.000 0.000) 1.325 8.843 ( 2.211 0.000 0.000) 2.211 8.848 ( 2.665 0.000 0.000) 2.665 9.918 ( 19.333 0.000 0.000) 19.333 10.403 ( 6.712 0.000 0.000) 6.712 10.761 ( 5.167 0.000 0.000) 5.167 11.127 ( 12.233 0.000 0.000) 12.233 11.418 ( -5.949 -0.000 0.000) 5.949 12.050 ( 0.755 0.000 0.000) 0.755 12.324 ( -4.533 -0.000 0.000) 4.533 12.566 ( -11.100 -0.000 0.000) 11.100 ======================= Grid point 11 (7/75) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.086 ( 15.893 -2.873 0.000) 16.151 1.217 ( 18.608 0.637 0.000) 18.619 1.444 ( 2.507 -1.789 0.000) 3.079 1.815 ( 4.813 -5.105 0.000) 7.016 1.856 ( 1.369 2.197 0.000) 2.589 2.130 ( 4.330 -2.749 0.000) 5.129 2.164 ( 10.740 -1.455 0.000) 10.839 2.580 ( 18.494 0.745 0.000) 18.509 2.609 ( -2.974 4.206 0.000) 5.151 2.669 ( 17.793 3.108 0.000) 18.062 2.759 ( -6.459 -2.338 0.000) 6.870 2.766 ( -2.686 -1.056 0.000) 2.886 2.873 ( -4.784 -3.293 0.000) 5.807 2.942 ( -0.757 -0.546 0.000) 0.934 3.055 ( -3.299 1.098 0.000) 3.477 3.066 ( -3.122 0.751 0.000) 3.211 3.076 ( 1.666 2.641 0.000) 3.123 3.330 ( 3.205 -3.686 0.000) 4.885 3.572 ( -2.757 2.539 0.000) 3.748 3.770 ( -16.093 0.019 0.000) 16.093 3.860 ( -2.792 1.251 0.000) 3.060 3.928 ( -7.415 -4.091 0.000) 8.469 4.020 ( 4.788 -0.312 0.000) 4.798 4.170 ( -3.295 0.507 0.000) 3.334 4.344 ( 0.551 0.420 0.000) 0.693 4.485 ( -9.998 -1.320 0.000) 10.085 5.771 ( 7.851 0.238 0.000) 7.855 5.831 ( 8.702 0.437 0.000) 8.713 6.056 ( -4.797 0.031 0.000) 4.797 6.085 ( -4.577 -0.026 0.000) 4.577 8.713 ( 2.633 2.368 0.000) 3.541 8.781 ( 3.219 -3.930 0.000) 5.080 8.883 ( 2.041 0.131 0.000) 2.045 8.892 ( 1.946 -0.134 0.000) 1.951 10.232 ( 16.307 2.691 0.000) 16.528 10.550 ( 6.035 -4.955 0.000) 7.809 10.874 ( 7.060 -0.572 0.000) 7.083 11.311 ( -5.998 -0.128 0.000) 5.999 11.371 ( 14.860 0.910 0.000) 14.888 11.944 ( -10.295 1.429 0.000) 10.394 12.284 ( -2.931 5.241 0.000) 6.004 12.376 ( -6.436 -3.847 0.000) 7.498 ======================= Grid point 12 (8/75) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.356 ( 10.407 -2.617 0.000) 10.731 1.403 ( 7.068 9.067 0.000) 11.497 1.546 ( 6.498 -0.678 0.000) 6.533 1.852 ( -0.323 0.441 0.000) 0.547 1.977 ( 5.618 -13.099 0.000) 14.253 2.220 ( 3.399 -0.681 0.000) 3.467 2.322 ( 6.484 -0.740 0.000) 6.526 2.458 ( -5.496 6.633 0.000) 8.614 2.478 ( -12.317 -0.456 0.000) 12.325 2.736 ( -3.257 -3.426 0.000) 4.727 2.830 ( -1.780 3.696 0.000) 4.103 2.865 ( -1.652 -3.820 0.000) 4.162 2.933 ( 12.843 0.694 0.000) 12.862 2.956 ( 2.959 -0.837 0.000) 3.075 2.958 ( -5.435 -1.446 0.000) 5.624 3.145 ( 6.059 3.704 0.000) 7.101 3.205 ( 9.170 0.320 0.000) 9.176 3.420 ( -6.987 2.603 0.000) 7.456 3.429 ( 3.709 -3.143 0.000) 4.862 3.515 ( -9.821 -1.658 0.000) 9.960 3.790 ( -2.291 3.392 0.000) 4.094 3.911 ( 2.450 -3.030 0.000) 3.897 4.095 ( 2.537 -1.483 0.000) 2.938 4.159 ( 2.005 0.286 0.000) 2.026 4.328 ( -1.723 0.484 0.000) 1.789 4.340 ( -7.001 0.108 0.000) 7.002 5.897 ( 6.563 0.701 0.000) 6.601 5.948 ( 1.874 0.997 0.000) 2.123 5.968 ( -1.862 -0.101 0.000) 1.864 6.000 ( -4.801 -0.644 0.000) 4.844 8.741 ( 2.741 2.247 0.000) 3.545 8.883 ( 3.169 -3.552 0.000) 4.760 8.907 ( 0.795 0.214 0.000) 0.823 8.917 ( 0.717 -0.185 0.000) 0.741 10.428 ( 8.188 3.362 0.000) 8.852 10.687 ( 2.796 -5.262 0.000) 5.959 11.020 ( 8.184 -0.844 0.000) 8.227 11.201 ( -6.177 0.482 0.000) 6.196 11.593 ( 8.146 2.336 0.000) 8.474 11.730 ( -10.441 -1.543 0.000) 10.555 12.091 ( -8.726 0.550 0.000) 8.743 12.427 ( 6.456 2.702 0.000) 6.998 ======================= Grid point 13 (9/75) ======================= q-point: (-0.56 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.387 ( 3.819 8.608 0.000) 9.417 1.485 ( 2.656 1.731 0.000) 3.171 1.626 ( 2.543 3.982 0.000) 4.725 1.841 ( -0.745 -0.453 0.000) 0.872 2.192 ( -1.944 -5.988 0.000) 6.296 2.278 ( 0.785 -1.526 0.000) 1.716 2.302 ( -2.035 -3.445 0.000) 4.001 2.337 ( 1.427 4.958 0.000) 5.159 2.435 ( 3.759 -1.801 0.000) 4.168 2.717 ( -3.694 -4.574 0.000) 5.880 2.736 ( -4.140 2.558 0.000) 4.866 2.826 ( -4.309 -2.563 0.000) 5.013 2.897 ( -9.644 0.100 0.000) 9.645 2.966 ( 1.831 -3.497 0.000) 3.948 3.021 ( -8.326 0.979 0.000) 8.384 3.192 ( 3.900 5.166 0.000) 6.473 3.201 ( -7.099 0.563 0.000) 7.121 3.252 ( 4.476 -4.859 0.000) 6.606 3.524 ( 3.932 -1.192 0.000) 4.108 3.644 ( 11.648 4.010 0.000) 12.319 3.723 ( -0.594 3.148 0.000) 3.204 4.022 ( 8.344 1.382 0.000) 8.458 4.125 ( -1.253 -0.619 0.000) 1.397 4.210 ( -1.354 2.556 0.000) 2.893 4.290 ( -1.911 -1.009 0.000) 2.161 4.295 ( 8.135 -1.982 0.000) 8.373 5.859 ( -5.958 -0.693 0.000) 5.998 5.900 ( -6.257 -0.993 0.000) 6.336 5.994 ( 5.077 0.990 0.000) 5.173 6.041 ( 4.315 1.121 0.000) 4.458 8.750 ( 0.730 2.646 0.000) 2.745 8.906 ( -0.777 0.121 0.000) 0.786 8.920 ( -0.650 -0.068 0.000) 0.654 8.945 ( 0.587 -1.120 0.000) 1.265 10.422 ( -5.529 3.298 0.000) 6.438 10.750 ( -0.887 -3.185 0.000) 3.306 11.075 ( -6.777 1.423 0.000) 6.925 11.178 ( 8.361 -0.468 0.000) 8.374 11.504 ( -9.966 -1.526 0.000) 10.083 11.670 ( -4.591 -3.615 0.000) 5.843 12.092 ( 9.228 1.829 0.000) 9.408 12.515 ( 8.044 5.826 0.000) 9.932 ======================= Grid point 14 (10/75) ======================= q-point: (-0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.366 ( 2.216 9.323 0.000) 9.583 1.382 ( -7.495 9.879 0.000) 12.401 1.598 ( 1.381 4.130 0.000) 4.355 1.812 ( -2.153 1.984 0.000) 2.928 2.057 ( -8.383 1.905 0.000) 8.597 2.259 ( -0.574 1.144 0.000) 1.280 2.327 ( -2.152 2.586 0.000) 3.364 2.428 ( 5.549 -2.905 0.000) 6.263 2.474 ( -11.494 -4.494 0.000) 12.341 2.556 ( -14.983 0.302 0.000) 14.986 2.683 ( -5.665 -5.977 0.000) 8.235 2.791 ( 1.793 -3.635 0.000) 4.053 2.833 ( 1.854 -2.411 0.000) 3.041 2.841 ( -3.228 -0.990 0.000) 3.376 3.039 ( 2.762 -1.831 0.000) 3.314 3.131 ( 1.048 5.210 0.000) 5.314 3.184 ( 2.898 6.726 0.000) 7.324 3.408 ( 4.039 -4.472 0.000) 6.026 3.557 ( 1.794 5.110 0.000) 5.416 3.745 ( 3.055 -2.722 0.000) 4.092 3.771 ( 6.138 -0.453 0.000) 6.155 4.054 ( -5.717 1.076 0.000) 5.817 4.114 ( 0.785 -0.789 0.000) 1.113 4.222 ( 11.049 6.784 0.000) 12.965 4.286 ( -1.296 -2.497 0.000) 2.814 4.535 ( 14.724 -0.282 0.000) 14.726 5.749 ( -7.375 -0.625 0.000) 7.402 5.791 ( -7.163 -1.237 0.000) 7.268 6.066 ( 4.132 0.786 0.000) 4.206 6.100 ( 3.385 0.758 0.000) 3.469 8.716 ( -1.139 2.587 0.000) 2.827 8.880 ( -1.816 0.088 0.000) 1.818 8.896 ( -1.958 0.021 0.000) 1.958 8.923 ( -2.555 1.621 0.000) 3.026 10.191 ( -15.439 2.207 0.000) 15.596 10.697 ( -8.950 -2.392 0.000) 9.264 10.934 ( -6.788 1.932 0.000) 7.057 11.324 ( 7.785 0.411 0.000) 7.796 11.330 ( -8.823 0.741 0.000) 8.854 11.685 ( -0.812 -7.417 0.000) 7.461 12.265 ( 11.523 3.734 0.000) 12.113 12.601 ( 9.227 7.106 0.000) 11.646 ======================= Grid point 15 (11/75) ======================= q-point: (-0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.070 ( -12.575 13.236 0.000) 18.257 1.208 ( -6.354 15.116 0.000) 16.397 1.596 ( 3.139 6.169 0.000) 6.922 1.740 ( -2.818 0.875 0.000) 2.951 1.879 ( -8.479 7.704 0.000) 11.456 1.990 ( -24.453 8.463 0.000) 25.876 2.237 ( 0.546 2.872 0.000) 2.924 2.283 ( -13.363 3.530 0.000) 13.821 2.323 ( -5.164 -3.171 0.000) 6.060 2.531 ( 0.635 -4.319 0.000) 4.365 2.656 ( -4.727 -8.019 0.000) 9.309 2.886 ( 1.324 1.361 0.000) 1.899 2.930 ( 7.466 -0.931 0.000) 7.524 2.941 ( 6.084 -7.391 0.000) 9.573 3.092 ( 4.465 2.511 0.000) 5.123 3.151 ( 6.451 2.412 0.000) 6.887 3.215 ( 6.181 1.875 0.000) 6.459 3.464 ( -1.228 -3.784 0.000) 3.978 3.515 ( 1.049 7.179 0.000) 7.255 3.821 ( -1.404 -3.409 0.000) 3.686 3.890 ( 4.152 -4.448 0.000) 6.085 3.941 ( -2.819 0.845 0.000) 2.942 4.129 ( 0.285 -0.145 0.000) 0.320 4.274 ( -2.857 -2.120 0.000) 3.557 4.425 ( 17.835 4.650 0.000) 18.431 4.786 ( 13.257 1.466 0.000) 13.338 5.604 ( -9.297 -0.381 0.000) 9.304 5.660 ( -8.142 0.142 0.000) 8.144 6.129 ( 3.240 0.128 0.000) 3.243 6.151 ( 2.741 -0.054 0.000) 2.741 8.675 ( -0.640 1.376 0.000) 1.518 8.838 ( -3.766 2.721 0.000) 4.647 8.843 ( -2.050 0.118 0.000) 2.054 8.853 ( -2.522 0.129 0.000) 2.525 9.873 ( -17.017 1.120 0.000) 17.054 10.469 ( -20.105 -4.403 0.000) 20.582 10.802 ( -5.422 1.783 0.000) 5.708 11.197 ( -2.023 6.392 0.000) 6.704 11.445 ( 6.527 1.105 0.000) 6.620 11.730 ( -3.202 -6.401 0.000) 7.158 12.406 ( 8.891 4.670 0.000) 10.043 12.702 ( 9.143 5.853 0.000) 10.856 ======================= Grid point 16 (12/75) ======================= q-point: (-0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.695 ( -11.744 15.741 0.000) 19.639 0.860 ( -11.192 19.570 0.000) 22.544 1.306 ( -24.983 23.159 0.000) 34.066 1.542 ( -0.744 7.283 0.000) 7.321 1.735 ( 0.744 -1.723 0.000) 1.877 1.744 ( -4.250 7.371 0.000) 8.508 1.987 ( -11.909 5.570 0.000) 13.147 2.243 ( 4.868 3.974 0.000) 6.284 2.295 ( -2.786 -1.712 0.000) 3.270 2.498 ( -6.416 -0.393 0.000) 6.428 2.711 ( -0.796 -11.104 0.000) 11.132 2.839 ( -1.688 4.466 0.000) 4.774 3.061 ( 6.391 -0.123 0.000) 6.392 3.117 ( 5.110 -4.251 0.000) 6.647 3.169 ( 5.288 1.802 0.000) 5.586 3.282 ( 7.410 -2.073 0.000) 7.695 3.343 ( 8.030 -0.925 0.000) 8.083 3.450 ( 0.753 8.711 0.000) 8.743 3.517 ( 0.266 -9.827 0.000) 9.830 3.712 ( -9.784 -1.443 0.000) 9.890 3.981 ( 0.309 -2.913 0.000) 2.929 3.984 ( 4.026 -0.676 0.000) 4.083 4.156 ( 5.839 1.491 0.000) 6.027 4.229 ( -3.940 -1.459 0.000) 4.202 4.737 ( 19.072 1.144 0.000) 19.106 4.960 ( 7.242 1.565 0.000) 7.409 5.418 ( -11.707 0.681 0.000) 11.727 5.513 ( -5.933 1.458 0.000) 6.110 6.175 ( 1.826 -0.102 0.000) 1.829 6.196 ( 1.714 -0.645 0.000) 1.832 8.672 ( 0.997 0.231 0.000) 1.023 8.751 ( -2.924 1.943 0.000) 3.511 8.807 ( -1.744 0.210 0.000) 1.757 8.813 ( -1.460 0.179 0.000) 1.471 9.600 ( -10.335 1.735 0.000) 10.480 10.080 ( -29.320 -6.714 0.000) 30.079 10.710 ( -2.917 1.307 0.000) 3.196 11.114 ( 2.521 11.307 0.000) 11.585 11.531 ( 4.074 1.131 0.000) 4.228 11.689 ( -7.197 -4.158 0.000) 8.312 12.486 ( 5.000 4.243 0.000) 6.558 12.789 ( 5.627 4.146 0.000) 6.989 ======================= Grid point 17 (13/75) ======================= q-point: (-0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.384 ( 0.000 18.813 0.000) 18.813 0.487 ( 0.000 23.305 0.000) 23.305 0.724 ( 0.000 34.346 0.000) 34.346 1.464 ( 0.000 5.438 0.000) 5.438 1.616 ( 0.000 8.630 0.000) 8.630 1.762 ( -0.000 -2.097 0.000) 2.097 1.817 ( 0.000 4.252 0.000) 4.252 2.257 ( 0.000 0.570 0.000) 0.570 2.321 ( 0.000 4.918 0.000) 4.918 2.358 ( 0.000 0.350 0.000) 0.350 2.774 ( 0.000 3.409 0.000) 3.409 2.828 ( -0.000 -11.566 0.000) 11.566 3.132 ( 0.000 0.329 0.000) 0.329 3.201 ( -0.000 -3.430 0.000) 3.430 3.206 ( 0.000 1.183 0.000) 1.183 3.360 ( 0.000 9.382 0.000) 9.382 3.406 ( -0.000 -3.277 0.000) 3.277 3.482 ( -0.000 -0.771 0.000) 0.771 3.583 ( -0.000 -1.576 0.000) 1.576 3.643 ( -0.000 -12.798 0.000) 12.798 3.974 ( 0.000 1.307 0.000) 1.307 4.036 ( 0.000 0.004 0.000) 0.004 4.194 ( -0.000 -1.037 0.000) 1.037 4.297 ( -0.000 -3.227 0.000) 3.227 4.986 ( -0.000 -0.212 0.000) 0.212 5.012 ( -0.000 -0.448 0.000) 0.448 5.215 ( 0.000 2.749 0.000) 2.749 5.462 ( 0.000 0.565 0.000) 0.565 6.193 ( -0.000 -0.150 0.000) 0.150 6.219 ( -0.000 -0.598 0.000) 0.598 8.689 ( 0.000 0.547 0.000) 0.547 8.703 ( 0.000 0.405 0.000) 0.405 8.787 ( 0.000 0.216 0.000) 0.216 8.798 ( 0.000 0.137 0.000) 0.137 9.526 ( 0.000 3.773 0.000) 3.773 9.653 ( 0.000 0.380 0.000) 0.380 10.673 ( 0.000 0.870 0.000) 0.870 11.040 ( 0.000 10.123 0.000) 10.123 11.559 ( 0.000 0.785 0.000) 0.785 11.598 ( 0.000 0.503 0.000) 0.503 12.494 ( 0.000 3.075 0.000) 3.075 12.805 ( 0.000 2.827 0.000) 2.827 ======================= Grid point 20 (14/75) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.329 ( 12.231 0.000 0.000) 12.231 1.538 ( 8.578 0.000 0.000) 8.578 1.580 ( 19.142 0.000 0.000) 19.142 1.758 ( -4.811 -0.000 0.000) 4.811 1.858 ( -1.558 -0.000 0.000) 1.558 2.214 ( 4.812 0.000 0.000) 4.812 2.314 ( 7.522 0.000 0.000) 7.522 2.469 ( -13.375 -0.000 0.000) 13.375 2.567 ( -5.316 -0.000 0.000) 5.316 2.667 ( -4.443 -0.000 0.000) 4.443 2.809 ( -1.252 -0.000 0.000) 1.252 2.869 ( -2.703 -0.000 0.000) 2.703 2.934 ( 3.599 0.000 0.000) 3.599 2.944 ( -6.526 -0.000 0.000) 6.526 2.955 ( 13.208 0.000 0.000) 13.208 3.194 ( 5.819 0.000 0.000) 5.819 3.209 ( 7.669 0.000 0.000) 7.669 3.391 ( 4.896 0.000 0.000) 4.896 3.446 ( -14.740 -0.000 0.000) 14.740 3.501 ( -1.947 -0.000 0.000) 1.947 3.830 ( -1.543 -0.000 0.000) 1.543 3.875 ( 5.353 0.000 0.000) 5.353 4.076 ( 2.039 0.000 0.000) 2.039 4.164 ( 1.600 0.000 0.000) 1.600 4.332 ( -2.101 -0.000 0.000) 2.101 4.340 ( -6.205 -0.000 0.000) 6.205 5.904 ( 6.776 0.000 0.000) 6.776 5.958 ( -3.769 -0.000 0.000) 3.769 5.970 ( 4.210 0.000 0.000) 4.210 5.992 ( -5.617 -0.000 0.000) 5.617 8.800 ( 3.660 0.000 0.000) 3.660 8.810 ( 3.582 0.000 0.000) 3.582 8.912 ( 1.024 0.000 0.000) 1.024 8.913 ( 0.504 0.000 0.000) 0.504 10.491 ( 10.208 0.000 0.000) 10.208 10.602 ( 2.072 0.000 0.000) 2.072 11.011 ( 8.430 0.000 0.000) 8.430 11.207 ( -5.739 -0.000 0.000) 5.739 11.624 ( 10.021 0.000 0.000) 10.021 11.705 ( -14.479 -0.000 0.000) 14.479 12.094 ( -9.714 -0.000 0.000) 9.714 12.467 ( 8.555 0.000 0.000) 8.555 ======================= Grid point 21 (15/75) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.504 ( 7.104 0.381 0.000) 7.114 1.609 ( 2.035 11.251 0.000) 11.434 1.701 ( 8.394 2.492 0.000) 8.756 1.831 ( -0.748 -0.372 0.000) 0.835 1.978 ( 11.050 -11.571 0.000) 16.000 2.253 ( -1.455 -0.768 0.000) 1.645 2.265 ( -8.676 -0.782 0.000) 8.711 2.408 ( 1.537 -0.735 0.000) 1.704 2.449 ( -2.450 4.646 0.000) 5.252 2.624 ( -3.947 -3.547 0.000) 5.307 2.784 ( -4.898 1.405 0.000) 5.095 2.803 ( -1.463 0.359 0.000) 1.506 2.874 ( -0.625 -4.269 0.000) 4.315 2.905 ( -9.056 0.245 0.000) 9.059 3.048 ( -11.002 2.047 0.000) 11.190 3.144 ( -4.134 -4.201 0.000) 5.894 3.226 ( 4.181 0.601 0.000) 4.224 3.282 ( 5.316 2.820 0.000) 6.018 3.488 ( 4.964 -1.495 0.000) 5.184 3.714 ( 11.755 2.234 0.000) 11.965 3.794 ( -1.170 2.497 0.000) 2.758 4.035 ( 8.574 0.074 0.000) 8.575 4.104 ( 0.355 -0.975 0.000) 1.037 4.251 ( 4.247 0.963 0.000) 4.355 4.262 ( 4.514 -0.730 0.000) 4.573 4.276 ( -4.002 -0.379 0.000) 4.020 5.850 ( -6.316 -0.207 0.000) 6.320 5.885 ( -6.518 -0.386 0.000) 6.529 6.011 ( 5.349 0.497 0.000) 5.372 6.059 ( 4.209 0.494 0.000) 4.238 8.820 ( 1.944 3.886 0.000) 4.345 8.897 ( 1.911 -3.315 0.000) 3.827 8.908 ( -0.836 0.123 0.000) 0.845 8.918 ( -0.550 -0.087 0.000) 0.557 10.517 ( -4.569 5.702 0.000) 7.307 10.650 ( -1.253 -5.979 0.000) 6.109 11.097 ( -6.281 0.607 0.000) 6.311 11.171 ( 9.052 -0.168 0.000) 9.054 11.483 ( -9.311 -0.477 0.000) 9.323 11.615 ( -8.357 -1.474 0.000) 8.486 12.125 ( 11.494 1.012 0.000) 11.538 12.614 ( 9.273 2.950 0.000) 9.731 ======================= Grid point 22 (16/75) ======================= q-point: (-0.56 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.564 ( 1.671 6.296 0.000) 6.514 1.579 ( 6.018 10.211 0.000) 11.853 1.691 ( -1.275 6.047 0.000) 6.180 1.862 ( 2.091 1.758 0.000) 2.732 2.066 ( -5.606 -0.589 0.000) 5.636 2.223 ( -2.866 -4.502 0.000) 5.337 2.300 ( 2.853 -3.836 0.000) 4.780 2.381 ( -6.633 -3.666 0.000) 7.579 2.403 ( -1.024 0.483 0.000) 1.132 2.578 ( -4.939 -3.657 0.000) 6.146 2.581 ( -16.568 -0.137 0.000) 16.568 2.716 ( -4.785 -1.356 0.000) 4.973 2.811 ( 4.598 0.605 0.000) 4.638 2.881 ( -2.026 3.534 0.000) 4.074 2.967 ( 3.859 -4.800 0.000) 6.158 3.204 ( 4.654 -0.466 0.000) 4.677 3.319 ( 3.849 5.822 0.000) 6.980 3.333 ( 4.574 -1.025 0.000) 4.688 3.597 ( 5.144 -1.331 0.000) 5.314 3.742 ( -1.349 2.357 0.000) 2.715 3.781 ( 0.507 1.678 0.000) 1.753 4.076 ( -2.977 -2.686 0.000) 4.010 4.078 ( -3.808 1.320 0.000) 4.031 4.228 ( -2.663 -2.986 0.000) 4.001 4.349 ( 12.647 5.043 0.000) 13.615 4.517 ( 15.643 -1.190 0.000) 15.689 5.738 ( -6.759 -0.396 0.000) 6.771 5.768 ( -7.017 -0.880 0.000) 7.072 6.086 ( 3.855 0.944 0.000) 3.968 6.115 ( 2.848 0.610 0.000) 2.913 8.787 ( -0.857 4.098 0.000) 4.187 8.883 ( -1.759 0.148 0.000) 1.765 8.896 ( -1.888 -0.031 0.000) 1.889 8.925 ( -1.708 -1.400 0.000) 2.208 10.268 ( -15.445 5.003 0.000) 16.235 10.594 ( -12.853 -6.582 0.000) 14.440 10.969 ( -6.669 1.363 0.000) 6.806 11.331 ( 8.621 0.264 0.000) 8.625 11.368 ( -2.677 2.533 0.000) 3.685 11.559 ( -0.366 -4.920 0.000) 4.933 12.339 ( 12.953 2.956 0.000) 13.286 12.736 ( 9.039 5.347 0.000) 10.502 ======================= Grid point 23 (17/75) ======================= q-point: (-0.44 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.362 ( -8.535 14.778 0.000) 17.066 1.530 ( 0.174 15.384 0.000) 15.385 1.690 ( 4.436 3.344 0.000) 5.555 1.823 ( -1.520 5.695 0.000) 5.895 1.969 ( -3.504 2.590 0.000) 4.357 2.117 ( -18.801 1.400 0.000) 18.853 2.244 ( -0.119 -3.101 0.000) 3.103 2.259 ( -6.178 -2.773 0.000) 6.772 2.390 ( -3.327 -7.217 0.000) 7.946 2.402 ( -6.588 7.680 0.000) 10.118 2.535 ( -4.558 -4.063 0.000) 6.106 2.776 ( 5.821 -7.883 0.000) 9.799 2.911 ( 5.382 -0.547 0.000) 5.410 2.924 ( 7.599 2.051 0.000) 7.871 3.090 ( 5.648 -2.174 0.000) 6.052 3.237 ( 3.492 5.497 0.000) 6.512 3.313 ( 3.399 6.812 0.000) 7.613 3.410 ( 0.335 -2.040 0.000) 2.067 3.635 ( 0.013 4.147 0.000) 4.147 3.749 ( 1.096 -3.470 0.000) 3.638 3.781 ( -0.392 -4.886 0.000) 4.902 3.971 ( -4.265 2.311 0.000) 4.850 4.074 ( -1.514 -4.916 0.000) 5.144 4.218 ( -2.823 -3.391 0.000) 4.412 4.537 ( 14.593 5.576 0.000) 15.622 4.790 ( 12.846 -0.808 0.000) 12.871 5.603 ( -8.345 0.256 0.000) 8.349 5.656 ( -6.626 -0.584 0.000) 6.652 6.136 ( 2.784 0.573 0.000) 2.842 6.154 ( 2.059 0.285 0.000) 2.078 8.723 ( -1.512 3.116 0.000) 3.463 8.847 ( -1.938 0.205 0.000) 1.949 8.855 ( -2.393 0.078 0.000) 2.395 8.872 ( -4.290 0.418 0.000) 4.310 9.924 ( -16.320 3.745 0.000) 16.744 10.339 ( -22.520 -7.223 0.000) 23.650 10.840 ( -5.677 1.694 0.000) 5.925 11.340 ( 4.236 6.611 0.000) 7.852 11.467 ( 7.000 0.922 0.000) 7.060 11.633 ( 1.601 -3.703 0.000) 4.034 12.506 ( 9.632 4.548 0.000) 10.652 12.830 ( 7.919 6.042 0.000) 9.961 ======================= Grid point 24 (18/75) ======================= q-point: (-0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.040 ( -7.796 17.352 0.000) 19.023 1.256 ( -8.991 18.367 0.000) 20.449 1.708 ( -0.109 8.229 0.000) 8.230 1.742 ( 1.539 2.499 0.000) 2.935 1.751 ( -11.263 17.945 0.000) 21.187 1.887 ( -0.789 5.951 0.000) 6.003 2.112 ( -9.115 6.115 0.000) 10.976 2.272 ( -1.622 -0.182 0.000) 1.632 2.281 ( 2.958 -0.440 0.000) 2.991 2.441 ( -2.277 -9.050 0.000) 9.332 2.487 ( -5.225 -6.037 0.000) 7.984 2.977 ( 2.841 7.461 0.000) 7.984 2.995 ( 8.367 -7.073 0.000) 10.956 3.021 ( 4.194 -2.943 0.000) 5.124 3.201 ( 5.292 0.834 0.000) 5.358 3.278 ( 4.630 1.398 0.000) 4.837 3.340 ( 5.098 1.445 0.000) 5.298 3.374 ( -4.956 -3.387 0.000) 6.003 3.578 ( -1.848 2.424 0.000) 3.048 3.717 ( -5.088 3.122 0.000) 5.969 3.874 ( 2.015 -6.812 0.000) 7.103 3.959 ( 3.043 -1.576 0.000) 3.427 4.108 ( -0.168 -5.602 0.000) 5.604 4.188 ( -3.777 -2.583 0.000) 4.576 4.772 ( 15.662 2.153 0.000) 15.809 4.971 ( 5.961 -0.360 0.000) 5.971 5.439 ( -9.047 1.343 0.000) 9.146 5.540 ( -5.329 1.042 0.000) 5.430 6.175 ( 1.737 0.050 0.000) 1.737 6.184 ( 1.242 -0.403 0.000) 1.306 8.689 ( 0.504 1.403 0.000) 1.490 8.783 ( -4.249 1.040 0.000) 4.375 8.812 ( -1.570 0.292 0.000) 1.596 8.817 ( -1.419 0.205 0.000) 1.434 9.654 ( -8.310 3.260 0.000) 8.927 9.971 ( -23.961 -4.397 0.000) 24.361 10.741 ( -3.173 1.592 0.000) 3.550 11.354 ( 6.226 10.747 0.000) 12.421 11.557 ( 4.098 1.292 0.000) 4.297 11.651 ( -2.115 -0.548 0.000) 2.185 12.588 ( 5.137 5.280 0.000) 7.366 12.890 ( 5.019 5.401 0.000) 7.373 ======================= Grid point 25 (19/75) ======================= q-point: (-0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.771 ( 0.000 18.911 0.000) 18.911 0.944 ( 0.000 20.897 0.000) 20.897 1.384 ( 0.000 29.202 0.000) 29.202 1.610 ( 0.000 8.270 0.000) 8.270 1.746 ( 0.000 1.005 0.000) 1.005 1.811 ( 0.000 8.960 0.000) 8.960 1.935 ( 0.000 7.070 0.000) 7.070 2.263 ( -0.000 -0.231 0.000) 0.231 2.362 ( -0.000 -0.199 0.000) 0.199 2.383 ( 0.000 0.147 0.000) 0.147 2.574 ( -0.000 -12.857 0.000) 12.857 2.904 ( 0.000 9.010 0.000) 9.010 3.110 ( -0.000 -5.009 0.000) 5.009 3.128 ( -0.000 -1.411 0.000) 1.411 3.238 ( 0.000 1.826 0.000) 1.826 3.334 ( -0.000 -2.557 0.000) 2.557 3.395 ( -0.000 -10.400 0.000) 10.400 3.426 ( -0.000 -2.056 0.000) 2.056 3.550 ( -0.000 -1.424 0.000) 1.424 3.579 ( 0.000 9.079 0.000) 9.079 3.941 ( -0.000 -3.883 0.000) 3.883 4.022 ( -0.000 -1.544 0.000) 1.544 4.163 ( -0.000 -1.924 0.000) 1.924 4.192 ( -0.000 -7.058 0.000) 7.058 4.984 ( 0.000 0.074 0.000) 0.074 4.996 ( -0.000 -1.105 0.000) 1.105 5.286 ( 0.000 3.888 0.000) 3.888 5.480 ( 0.000 1.117 0.000) 1.117 6.191 ( -0.000 -0.041 0.000) 0.041 6.203 ( -0.000 -0.838 0.000) 0.838 8.704 ( 0.000 0.876 0.000) 0.876 8.715 ( 0.000 0.697 0.000) 0.697 8.793 ( 0.000 0.345 0.000) 0.345 8.802 ( 0.000 0.227 0.000) 0.227 9.605 ( 0.000 3.431 0.000) 3.431 9.664 ( 0.000 0.591 0.000) 0.591 10.697 ( 0.000 1.412 0.000) 1.412 11.297 ( 0.000 13.424 0.000) 13.424 11.582 ( 0.000 1.287 0.000) 1.287 11.612 ( 0.000 0.757 0.000) 0.757 12.581 ( 0.000 5.092 0.000) 5.092 12.886 ( 0.000 4.781 0.000) 4.781 ======================= Grid point 30 (20/75) ======================= q-point: (-0.67 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.620 ( 5.838 0.000 0.000) 5.838 1.707 ( 4.809 0.000 0.000) 4.809 1.819 ( -0.238 -0.000 0.000) 0.238 1.845 ( 3.051 0.000 0.000) 3.051 2.051 ( -1.705 -0.000 0.000) 1.705 2.153 ( -6.205 -0.000 0.000) 6.205 2.242 ( 7.385 0.000 0.000) 7.385 2.345 ( -6.884 -0.000 0.000) 6.884 2.417 ( -4.244 -0.000 0.000) 4.244 2.538 ( -4.108 -0.000 0.000) 4.108 2.566 ( -20.249 -0.000 0.000) 20.249 2.714 ( -4.449 -0.000 0.000) 4.449 2.859 ( 5.204 0.000 0.000) 5.204 2.872 ( 5.246 0.000 0.000) 5.246 2.938 ( -3.103 -0.000 0.000) 3.103 3.158 ( 7.116 0.000 0.000) 7.116 3.344 ( 4.883 0.000 0.000) 4.883 3.390 ( 4.864 0.000 0.000) 4.864 3.568 ( 5.034 0.000 0.000) 5.034 3.775 ( -2.826 -0.000 0.000) 2.826 3.812 ( -0.765 -0.000 0.000) 0.765 4.035 ( -5.628 -0.000 0.000) 5.628 4.099 ( -0.677 -0.000 0.000) 0.677 4.187 ( -5.029 -0.000 0.000) 5.029 4.408 ( 13.539 0.000 0.000) 13.539 4.499 ( 15.530 0.000 0.000) 15.530 5.734 ( -6.275 -0.000 0.000) 6.275 5.758 ( -7.311 -0.000 0.000) 7.311 6.097 ( 3.886 0.000 0.000) 3.886 6.122 ( 2.556 0.000 0.000) 2.556 8.869 ( -1.285 -0.000 0.000) 1.285 8.872 ( -0.816 -0.000 0.000) 0.816 8.885 ( -1.750 -0.000 0.000) 1.750 8.895 ( -1.843 -0.000 0.000) 1.843 10.352 ( -16.110 -0.000 0.000) 16.110 10.491 ( -13.351 -0.000 0.000) 13.351 10.984 ( -6.627 -0.000 0.000) 6.627 11.334 ( 8.927 0.000 0.000) 8.927 11.408 ( 0.805 0.000 0.000) 0.805 11.496 ( -1.468 -0.000 0.000) 1.468 12.371 ( 13.374 0.000 0.000) 13.374 12.795 ( 8.854 0.000 0.000) 8.854 ======================= Grid point 32 (21/75) ======================= q-point: (-0.56 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.657 ( -3.547 12.941 0.000) 13.418 1.747 ( 4.179 2.297 0.000) 4.769 1.795 ( 6.522 8.918 0.000) 11.048 1.876 ( -1.711 -3.552 0.000) 3.942 2.004 ( -1.791 0.838 0.000) 1.977 2.084 ( -18.013 -2.955 0.000) 18.253 2.116 ( -1.497 -4.993 0.000) 5.213 2.218 ( -6.723 -1.063 0.000) 6.806 2.324 ( -5.400 -0.638 0.000) 5.438 2.468 ( -4.801 -2.184 0.000) 5.274 2.533 ( 3.482 4.156 0.000) 5.422 2.639 ( 0.998 -4.747 0.000) 4.851 2.921 ( 1.619 1.029 0.000) 1.919 2.970 ( 9.141 2.439 0.000) 9.461 3.031 ( 7.991 -3.097 0.000) 8.570 3.320 ( 7.701 0.795 0.000) 7.742 3.379 ( 0.657 0.095 0.000) 0.663 3.443 ( 3.501 4.578 0.000) 5.763 3.673 ( 4.363 -1.201 0.000) 4.525 3.693 ( -4.738 -0.452 0.000) 4.760 3.741 ( -4.920 1.090 0.000) 5.039 3.954 ( -5.015 -5.342 0.000) 7.327 4.039 ( -3.394 3.983 0.000) 5.233 4.138 ( -3.055 -4.121 0.000) 5.130 4.633 ( 12.893 3.178 0.000) 13.279 4.763 ( 12.349 -1.409 0.000) 12.429 5.615 ( -7.285 0.884 0.000) 7.339 5.638 ( -5.955 -1.077 0.000) 6.052 6.149 ( 2.253 0.613 0.000) 2.335 6.157 ( 1.700 -0.051 0.000) 1.701 8.794 ( -2.794 3.458 0.000) 4.446 8.850 ( -1.885 0.113 0.000) 1.888 8.854 ( -3.876 -2.060 0.000) 4.389 8.856 ( -2.295 0.018 0.000) 2.295 10.014 ( -16.917 4.291 0.000) 17.453 10.200 ( -20.992 -5.487 0.000) 21.697 10.866 ( -5.868 0.702 0.000) 5.910 11.453 ( 5.995 4.160 0.000) 7.297 11.480 ( 7.292 0.343 0.000) 7.300 11.563 ( 4.628 -3.142 0.000) 5.594 12.575 ( 10.016 1.884 0.000) 10.192 12.925 ( 7.041 2.642 0.000) 7.520 ======================= Grid point 33 (22/75) ======================= q-point: (-0.44 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.392 ( -5.769 16.620 0.000) 17.592 1.585 ( -10.523 12.971 0.000) 16.702 1.816 ( 4.478 4.366 0.000) 6.254 1.848 ( -1.266 3.267 0.000) 3.503 1.971 ( -0.044 3.034 0.000) 3.034 1.984 ( 0.043 4.557 0.000) 4.557 2.163 ( -0.111 -1.412 0.000) 1.417 2.176 ( -0.202 -9.418 0.000) 9.420 2.275 ( -1.663 -3.581 0.000) 3.948 2.369 ( -7.483 8.692 0.000) 11.469 2.408 ( -5.233 -3.428 0.000) 6.256 2.858 ( 10.556 -5.737 0.000) 12.014 2.963 ( 1.923 -2.218 0.000) 2.936 3.099 ( 7.451 4.061 0.000) 8.486 3.191 ( 7.040 -1.417 0.000) 7.181 3.293 ( -4.224 0.084 0.000) 4.225 3.411 ( 0.302 6.070 0.000) 6.077 3.419 ( -0.522 5.312 0.000) 5.338 3.582 ( -4.992 -0.454 0.000) 5.013 3.734 ( 3.149 -6.039 0.000) 6.811 3.784 ( 3.949 0.967 0.000) 4.066 3.948 ( -1.801 1.640 0.000) 2.436 3.952 ( -4.138 -8.731 0.000) 9.662 4.123 ( -3.223 -3.622 0.000) 4.848 4.820 ( 11.529 2.345 0.000) 11.765 4.950 ( 6.023 -1.582 0.000) 6.227 5.470 ( -7.112 1.513 0.000) 7.271 5.552 ( -4.153 0.138 0.000) 4.156 6.173 ( 1.017 -0.086 0.000) 1.020 6.184 ( 1.144 0.196 0.000) 1.160 8.726 ( -0.999 2.061 0.000) 2.290 8.790 ( -4.215 -0.435 0.000) 4.237 8.818 ( -1.514 0.220 0.000) 1.530 8.821 ( -1.303 0.142 0.000) 1.311 9.725 ( -9.167 3.545 0.000) 9.828 9.888 ( -18.074 -3.757 0.000) 18.460 10.770 ( -3.425 1.101 0.000) 3.598 11.524 ( 6.982 5.723 0.000) 9.027 11.579 ( 4.162 0.803 0.000) 4.239 11.645 ( 1.241 -0.360 0.000) 1.292 12.685 ( 5.263 3.684 0.000) 6.424 12.992 ( 4.164 3.988 0.000) 5.766 ======================= Grid point 34 (23/75) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.154 ( 0.000 18.207 0.000) 18.207 1.327 ( 0.000 15.925 0.000) 15.925 1.776 ( 0.000 7.009 0.000) 7.009 1.808 ( 0.000 4.885 0.000) 4.885 1.865 ( 0.000 15.614 0.000) 15.614 1.947 ( 0.000 4.105 0.000) 4.105 2.117 ( 0.000 11.550 0.000) 11.550 2.245 ( -0.000 -1.478 0.000) 1.478 2.290 ( -0.000 -11.339 0.000) 11.339 2.331 ( -0.000 -4.598 0.000) 4.598 2.362 ( -0.000 -2.909 0.000) 2.909 3.014 ( -0.000 -4.026 0.000) 4.026 3.053 ( -0.000 -5.327 0.000) 5.327 3.100 ( 0.000 8.724 0.000) 8.724 3.240 ( -0.000 -4.572 0.000) 4.572 3.278 ( 0.000 2.102 0.000) 2.102 3.351 ( 0.000 4.473 0.000) 4.473 3.376 ( -0.000 -2.408 0.000) 2.408 3.535 ( 0.000 0.331 0.000) 0.331 3.754 ( 0.000 7.641 0.000) 7.641 3.844 ( -0.000 -4.757 0.000) 4.757 3.970 ( -0.000 -3.420 0.000) 3.420 4.007 ( -0.000 -10.889 0.000) 10.889 4.116 ( -0.000 -2.671 0.000) 2.671 4.970 ( -0.000 -1.265 0.000) 1.265 4.986 ( 0.000 0.018 0.000) 0.018 5.362 ( 0.000 3.240 0.000) 3.240 5.504 ( 0.000 1.051 0.000) 1.051 6.188 ( -0.000 -0.643 0.000) 0.643 6.192 ( 0.000 0.174 0.000) 0.174 8.722 ( 0.000 0.807 0.000) 0.807 8.729 ( 0.000 0.646 0.000) 0.646 8.800 ( 0.000 0.317 0.000) 0.317 8.807 ( 0.000 0.229 0.000) 0.229 9.659 ( 0.000 1.825 0.000) 1.825 9.676 ( 0.000 0.529 0.000) 0.529 10.727 ( 0.000 1.321 0.000) 1.321 11.538 ( 0.000 9.246 0.000) 9.246 11.608 ( 0.000 1.127 0.000) 1.127 11.627 ( 0.000 0.644 0.000) 0.644 12.688 ( 0.000 4.865 0.000) 4.865 12.987 ( 0.000 4.664 0.000) 4.664 ======================= Grid point 41 (24/75) ======================= q-point: (-0.56 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.657 ( -6.399 -0.000 0.000) 6.399 1.736 ( -13.967 -0.000 0.000) 13.967 1.783 ( -0.898 -0.000 0.000) 0.898 1.875 ( 6.732 0.000 0.000) 6.732 1.997 ( -0.004 -0.000 0.000) 0.004 2.018 ( 6.959 0.000 0.000) 6.959 2.085 ( -0.269 -0.000 0.000) 0.269 2.138 ( 0.051 0.000 0.000) 0.051 2.233 ( -3.724 -0.000 0.000) 3.724 2.365 ( -4.810 -0.000 0.000) 4.810 2.481 ( -7.266 -0.000 0.000) 7.266 2.788 ( 12.219 0.000 0.000) 12.219 2.941 ( 0.508 0.000 0.000) 0.508 3.149 ( 9.611 0.000 0.000) 9.611 3.163 ( 6.794 0.000 0.000) 6.794 3.295 ( -7.392 -0.000 0.000) 7.392 3.487 ( -4.567 -0.000 0.000) 4.567 3.518 ( 10.263 0.000 0.000) 10.263 3.582 ( -2.800 -0.000 0.000) 2.800 3.657 ( -4.558 -0.000 0.000) 4.558 3.771 ( 6.508 0.000 0.000) 6.508 3.829 ( -4.708 -0.000 0.000) 4.708 4.001 ( -5.032 -0.000 0.000) 5.032 4.060 ( -1.673 -0.000 0.000) 1.673 4.852 ( 9.272 0.000 0.000) 9.272 4.925 ( 6.532 0.000 0.000) 6.532 5.489 ( -6.755 -0.000 0.000) 6.755 5.551 ( -3.192 -0.000 0.000) 3.192 6.173 ( 0.556 0.000 0.000) 0.556 6.186 ( 1.187 0.000 0.000) 1.187 8.763 ( -2.796 -0.000 0.000) 2.796 8.769 ( -2.992 -0.000 0.000) 2.992 8.820 ( -1.552 -0.000 0.000) 1.552 8.822 ( -1.200 -0.000 0.000) 1.200 9.783 ( -10.634 -0.000 0.000) 10.634 9.829 ( -15.054 -0.000 0.000) 15.054 10.782 ( -3.532 -0.000 0.000) 3.532 11.588 ( 5.157 0.000 0.000) 5.157 11.588 ( 4.193 0.000 0.000) 4.193 11.635 ( 4.356 0.000 0.000) 4.356 12.724 ( 5.327 0.000 0.000) 5.327 13.036 ( 3.750 0.000 0.000) 3.750 ======================= Grid point 43 (25/75) ======================= q-point: (-0.44 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.501 ( 0.000 14.451 0.000) 14.451 1.569 ( 0.000 6.759 0.000) 6.759 1.822 ( -0.000 -4.869 0.000) 4.869 1.920 ( 0.000 4.715 0.000) 4.715 1.994 ( 0.000 0.911 0.000) 0.911 2.034 ( 0.000 3.157 0.000) 3.157 2.098 ( -0.000 -3.946 0.000) 3.946 2.209 ( -0.000 -1.511 0.000) 1.511 2.224 ( -0.000 -4.541 0.000) 4.541 2.321 ( -0.000 -1.525 0.000) 1.525 2.349 ( 0.000 7.521 0.000) 7.521 2.953 ( -0.000 -3.335 0.000) 3.335 2.953 ( -0.000 -1.648 0.000) 1.648 3.192 ( -0.000 -0.792 0.000) 0.792 3.215 ( 0.000 2.360 0.000) 2.360 3.319 ( 0.000 1.420 0.000) 1.420 3.339 ( -0.000 -1.021 0.000) 1.021 3.508 ( 0.000 10.490 0.000) 10.490 3.566 ( 0.000 1.979 0.000) 1.979 3.759 ( -0.000 -12.745 0.000) 12.745 3.772 ( -0.000 -1.939 0.000) 1.939 3.880 ( 0.000 4.139 0.000) 4.139 3.898 ( -0.000 -2.735 0.000) 2.735 4.059 ( -0.000 -2.385 0.000) 2.385 4.950 ( -0.000 -0.579 0.000) 0.579 4.985 ( -0.000 -0.086 0.000) 0.086 5.410 ( 0.000 1.252 0.000) 1.252 5.519 ( 0.000 0.410 0.000) 0.410 6.179 ( -0.000 -0.218 0.000) 0.218 6.196 ( 0.000 0.126 0.000) 0.126 8.734 ( 0.000 0.328 0.000) 0.328 8.739 ( 0.000 0.257 0.000) 0.257 8.805 ( 0.000 0.129 0.000) 0.129 8.811 ( 0.000 0.101 0.000) 0.101 9.682 ( 0.000 0.526 0.000) 0.526 9.684 ( 0.000 0.211 0.000) 0.211 10.747 ( 0.000 0.543 0.000) 0.543 11.624 ( 0.000 0.427 0.000) 0.427 11.636 ( 0.000 0.248 0.000) 0.248 11.662 ( 0.000 2.919 0.000) 2.919 12.762 ( 0.000 2.022 0.000) 2.022 13.059 ( 0.000 1.998 0.000) 1.998 ======================= Grid point 85 (26/75) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.370 ( 0.000 0.000 19.899) 19.899 0.394 ( 0.000 0.000 21.165) 21.165 0.670 ( 0.000 0.000 35.623) 35.623 1.342 ( 0.000 0.000 -7.901) 7.901 1.352 ( 0.000 0.000 -14.031) 14.031 1.737 ( 0.000 0.000 -0.798) 0.798 1.876 ( 0.000 0.000 4.076) 4.076 2.144 ( 0.000 0.000 -12.090) 12.090 2.243 ( 0.000 0.000 0.747) 0.747 2.404 ( 0.000 0.000 3.614) 3.614 2.794 ( 0.000 0.000 4.750) 4.750 2.900 ( 0.000 0.000 -2.072) 2.072 3.110 ( 0.000 0.000 -0.215) 0.215 3.161 ( 0.000 0.000 -3.201) 3.201 3.183 ( 0.000 0.000 -3.182) 3.182 3.207 ( 0.000 0.000 -3.263) 3.263 3.438 ( 0.000 0.000 -0.451) 0.451 3.489 ( 0.000 0.000 -6.242) 6.242 3.547 ( 0.000 0.000 5.283) 5.283 3.845 ( 0.000 0.000 -2.248) 2.248 3.919 ( 0.000 0.000 1.252) 1.252 4.015 ( 0.000 0.000 -1.728) 1.728 4.065 ( 0.000 0.000 14.250) 14.250 4.684 ( 0.000 0.000 -5.762) 5.762 4.998 ( 0.000 0.000 0.856) 0.856 5.023 ( 0.000 0.000 0.527) 0.527 5.207 ( 0.000 0.000 2.320) 2.320 5.370 ( 0.000 0.000 -1.795) 1.795 6.198 ( 0.000 0.000 0.291) 0.291 6.222 ( 0.000 0.000 -0.315) 0.315 8.685 ( 0.000 0.000 0.175) 0.175 8.698 ( 0.000 0.000 -0.138) 0.138 8.786 ( 0.000 0.000 0.103) 0.103 8.795 ( 0.000 0.000 -0.135) 0.135 9.469 ( 0.000 0.000 0.144) 0.144 9.479 ( 0.000 0.000 -0.106) 0.106 10.892 ( 0.000 0.000 0.405) 0.405 10.926 ( 0.000 0.000 -0.438) 0.438 11.507 ( 0.000 0.000 0.492) 0.492 11.547 ( 0.000 0.000 -0.486) 0.486 12.492 ( 0.000 0.000 3.120) 3.120 12.745 ( 0.000 0.000 -3.178) 3.178 ======================= Grid point 86 (27/75) ======================= q-point: ( 0.11 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.620 ( 15.477 -9.601 12.122) 21.878 0.664 ( 13.980 -6.017 17.437) 23.145 1.063 ( 32.144 -9.834 16.725) 37.545 1.386 ( 2.269 -3.018 -5.850) 6.963 1.450 ( 7.646 -3.555 -13.294) 15.743 1.832 ( 7.421 1.077 -1.403) 7.629 1.925 ( 6.555 -1.532 4.958) 8.360 2.141 ( -0.003 -2.973 -4.111) 5.073 2.315 ( 4.211 0.133 -2.332) 4.816 2.468 ( 5.151 -0.496 -2.239) 5.638 2.806 ( 1.060 0.195 3.981) 4.125 2.935 ( -0.650 -4.709 -3.149) 5.702 2.982 ( -2.437 9.758 0.991) 10.106 3.112 ( -5.204 0.283 -2.757) 5.896 3.156 ( -5.664 -0.633 -1.039) 5.793 3.230 ( -2.013 -7.078 -3.782) 8.273 3.321 ( -8.461 4.109 -2.077) 9.632 3.368 ( -7.419 -0.885 0.007) 7.472 3.609 ( 1.629 2.237 -0.578) 2.827 3.870 ( 1.596 1.402 -3.602) 4.182 3.915 ( 1.438 3.772 4.280) 5.883 3.979 ( -0.134 0.267 -2.526) 2.543 4.099 ( -0.762 -3.664 9.446) 10.160 4.416 ( -10.173 2.003 6.954) 12.484 4.765 ( -18.011 0.371 3.426) 18.338 4.896 ( -10.832 -3.170 -0.593) 11.302 5.416 ( 13.539 0.506 0.397) 13.555 5.477 ( 8.271 -1.341 -0.530) 8.395 6.180 ( -1.861 0.144 0.242) 1.882 6.203 ( -1.937 0.251 -0.326) 1.980 8.678 ( -0.405 0.846 0.062) 0.941 8.710 ( 0.978 -1.799 -0.022) 2.048 8.805 ( 1.914 -0.063 0.080) 1.917 8.810 ( 1.484 -0.062 -0.025) 1.485 9.604 ( 14.345 1.435 0.787) 14.438 9.974 ( 26.525 -1.902 -16.338) 31.211 10.860 ( -1.259 0.444 9.120) 9.217 10.964 ( 5.355 -2.311 0.288) 5.839 11.504 ( -3.496 1.168 -1.194) 3.874 11.709 ( 12.887 3.206 -11.477) 17.552 12.452 ( -5.137 -1.565 2.888) 6.097 12.699 ( -5.884 -1.515 -3.145) 6.842 ======================= Grid point 87 (28/75) ======================= q-point: ( 0.22 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.972 ( 14.635 -6.352 11.451) 19.638 1.016 ( 14.646 -9.016 8.218) 19.061 1.457 ( 0.923 -4.843 -2.026) 5.330 1.597 ( 9.197 -3.450 -8.729) 13.141 1.743 ( 20.789 -7.500 2.489) 22.240 1.942 ( 10.566 0.530 2.420) 10.853 2.133 ( 7.807 -5.550 1.635) 9.717 2.274 ( 13.243 -0.724 2.477) 13.493 2.386 ( 5.928 0.691 0.437) 5.985 2.547 ( 3.144 1.002 -4.909) 5.915 2.798 ( -0.738 2.804 1.699) 3.360 2.885 ( 0.030 5.384 -2.446) 5.914 2.944 ( -0.770 -0.442 -1.113) 1.424 3.001 ( -7.425 -0.558 -1.441) 7.584 3.024 ( -8.389 -1.219 0.200) 8.479 3.116 ( -7.687 3.195 -4.113) 9.285 3.191 ( -6.682 -2.077 -0.962) 7.063 3.348 ( 0.066 -6.378 -0.674) 6.414 3.559 ( -1.759 4.132 0.510) 4.520 3.843 ( -1.689 2.890 -3.919) 5.154 3.920 ( -0.978 0.833 -1.733) 2.157 3.987 ( 1.468 -0.603 3.270) 3.635 4.108 ( -1.187 -1.652 4.737) 5.155 4.275 ( -8.030 0.499 -0.859) 8.091 4.480 ( -11.191 -0.139 7.641) 13.552 4.714 ( -12.920 -3.526 -1.442) 13.470 5.617 ( 9.845 0.805 0.086) 9.878 5.654 ( 9.710 -0.394 -0.003) 9.718 6.131 ( -3.417 0.132 0.164) 3.424 6.152 ( -3.371 0.248 -0.359) 3.399 8.669 ( 0.612 0.732 0.025) 0.954 8.771 ( 2.601 -3.544 0.037) 4.396 8.843 ( 2.210 0.027 0.077) 2.212 8.850 ( 2.575 -0.147 -0.003) 2.579 9.893 ( 18.679 2.436 1.070) 18.867 10.372 ( 15.363 -5.192 -7.693) 17.949 10.876 ( 1.936 -1.498 8.321) 8.673 11.123 ( 9.671 -1.021 -0.174) 9.726 11.420 ( -3.654 1.331 -0.512) 3.922 11.834 ( 7.237 6.810 -7.251) 12.301 12.349 ( -8.333 -2.763 2.068) 9.020 12.575 ( -10.294 -3.433 -3.103) 11.286 ======================= Grid point 88 (29/75) ======================= q-point: ( 0.33 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.260 ( 9.140 -2.463 5.065) 10.736 1.307 ( 9.769 -7.045 8.570) 14.782 1.528 ( 1.873 -4.552 1.762) 5.228 1.727 ( 5.498 0.369 -6.881) 8.816 2.015 ( 6.716 -7.469 3.584) 10.665 2.146 ( 6.502 -3.516 -3.001) 7.978 2.279 ( 0.311 -3.484 1.901) 3.981 2.439 ( -0.841 4.327 -4.295) 6.154 2.580 ( 18.619 3.290 1.562) 18.972 2.621 ( 5.079 3.279 2.015) 6.372 2.759 ( -1.068 1.975 -0.817) 2.389 2.814 ( -1.189 0.179 1.139) 1.656 2.895 ( 1.136 3.626 -1.405) 4.051 2.902 ( -0.368 2.008 -2.076) 2.911 3.006 ( -2.802 -0.964 -2.740) 4.036 3.016 ( 3.506 -4.082 -0.881) 5.452 3.131 ( -2.784 -3.058 2.930) 5.068 3.419 ( 0.633 -4.666 -1.234) 4.868 3.475 ( -3.729 3.910 -1.418) 5.586 3.731 ( -8.353 1.948 -2.467) 8.925 3.855 ( -5.043 -1.428 0.953) 5.328 4.019 ( -3.948 -3.497 -0.008) 5.274 4.077 ( -1.622 -1.029 2.361) 3.044 4.156 ( -0.593 0.802 0.014) 0.998 4.362 ( -4.142 0.910 3.191) 5.307 4.516 ( -11.245 -1.100 -0.574) 11.313 5.767 ( 7.804 0.640 0.556) 7.850 5.810 ( 7.933 1.035 -0.476) 8.014 6.057 ( -4.614 -0.143 0.070) 4.616 6.084 ( -4.052 -0.395 -0.342) 4.085 8.689 ( 1.815 -0.040 0.054) 1.816 8.864 ( 3.162 -3.493 -0.019) 4.712 8.882 ( 1.923 -0.200 0.152) 1.940 8.894 ( 1.995 -0.115 -0.035) 1.998 10.188 ( 15.602 1.493 0.563) 15.683 10.638 ( 8.124 -5.028 -2.646) 9.914 10.949 ( 4.261 -1.541 4.872) 6.654 11.246 ( -1.041 -0.833 -4.512) 4.705 11.419 ( 9.385 3.103 5.188) 11.164 11.824 ( 0.068 7.573 -3.132) 8.196 12.219 ( -9.172 -1.834 0.686) 9.379 12.436 ( -8.992 -5.620 -3.288) 11.102 ======================= Grid point 89 (30/75) ======================= q-point: ( 0.44 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.325 ( 0.333 0.781 2.759) 2.887 1.518 ( 5.054 -4.210 9.098) 11.227 1.603 ( 1.989 -1.493 3.654) 4.420 1.798 ( 2.380 0.242 -4.456) 5.058 2.211 ( 5.887 -6.663 1.619) 9.037 2.233 ( 0.425 -1.282 -1.717) 2.185 2.269 ( -1.351 1.149 -5.376) 5.661 2.386 ( 2.063 2.661 1.923) 3.878 2.482 ( -9.446 1.070 1.601) 9.640 2.721 ( -0.030 1.377 -2.563) 2.909 2.747 ( 0.269 1.810 -2.258) 2.906 2.827 ( 2.894 2.608 -3.950) 5.548 2.927 ( 3.417 0.292 0.573) 3.476 2.986 ( 3.795 -3.389 -0.069) 5.089 3.040 ( 4.898 0.964 3.820) 6.286 3.125 ( -1.116 -0.876 1.695) 2.210 3.221 ( 12.211 0.514 1.655) 12.334 3.314 ( -5.061 3.810 -2.527) 6.821 3.468 ( -4.024 -3.407 -3.105) 6.119 3.568 ( -5.973 -2.281 0.481) 6.412 3.772 ( -3.704 1.068 4.256) 5.743 3.961 ( -4.309 -3.180 -1.626) 5.596 4.105 ( 3.347 -0.111 -1.015) 3.499 4.186 ( 0.265 -0.695 1.504) 1.678 4.278 ( -2.295 0.437 -2.030) 3.095 4.362 ( -5.208 1.349 1.935) 5.717 5.881 ( 5.709 1.144 0.305) 5.830 5.920 ( 5.528 1.265 -0.337) 5.681 5.977 ( -4.431 -0.775 0.115) 4.500 6.014 ( -4.604 -1.077 -0.369) 4.743 8.721 ( 1.075 -0.216 0.083) 1.099 8.905 ( 0.779 0.050 -0.012) 0.781 8.920 ( 0.722 -0.042 -0.005) 0.724 8.940 ( 1.450 -1.666 0.114) 2.212 10.390 ( 6.710 0.227 0.054) 6.714 10.763 ( 2.112 -1.928 -0.199) 2.867 11.056 ( 5.820 -1.193 1.225) 6.066 11.170 ( -5.635 0.423 -1.874) 5.954 11.578 ( 7.140 2.684 3.353) 8.332 11.748 ( 0.277 2.730 1.120) 2.964 12.060 ( -8.276 -0.989 -1.153) 8.415 12.384 ( -2.339 -2.709 -3.399) 4.936 ======================= Grid point 95 (31/75) ======================= q-point: ( 0.11 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.909 ( 15.671 0.000 14.406) 21.287 0.915 ( 20.115 0.000 8.093) 21.682 1.405 ( 1.539 0.000 -2.010) 2.532 1.540 ( 16.444 0.000 -3.762) 16.869 1.677 ( 20.011 0.000 -3.318) 20.284 1.998 ( 5.873 0.000 -4.192) 7.215 2.025 ( 9.727 0.000 9.396) 13.524 2.262 ( 16.085 0.000 3.779) 16.523 2.400 ( 6.700 0.000 -2.925) 7.310 2.558 ( 4.766 0.000 -5.832) 7.532 2.821 ( -0.411 -0.000 3.708) 3.730 2.911 ( -0.414 -0.000 -1.889) 1.933 2.969 ( -5.950 -0.000 -2.235) 6.356 2.986 ( -11.162 -0.000 -0.060) 11.162 3.028 ( -2.768 -0.000 -0.205) 2.775 3.130 ( -5.776 -0.000 -5.884) 8.245 3.201 ( -7.458 -0.000 0.580) 7.480 3.259 ( -0.605 -0.000 -1.027) 1.192 3.608 ( -2.082 -0.000 -0.241) 2.096 3.871 ( -1.868 -0.000 -4.192) 4.589 3.960 ( 0.246 0.000 0.672) 0.715 3.961 ( -4.405 -0.000 -0.579) 4.443 4.065 ( 0.166 0.000 9.383) 9.385 4.296 ( -7.201 -0.000 -0.125) 7.202 4.477 ( -10.925 -0.000 7.630) 13.326 4.666 ( -11.845 -0.000 -0.993) 11.887 5.628 ( 8.797 0.000 0.374) 8.804 5.648 ( 11.395 0.000 -0.189) 11.397 6.132 ( -3.488 -0.000 0.170) 3.492 6.155 ( -3.522 -0.000 -0.378) 3.542 8.700 ( 1.419 0.000 0.162) 1.428 8.709 ( 1.346 0.000 -0.048) 1.347 8.844 ( 2.241 0.000 0.088) 2.243 8.848 ( 2.620 0.000 0.001) 2.620 9.939 ( 19.566 0.000 2.261) 19.696 10.287 ( 13.127 0.000 -9.525) 16.219 10.857 ( 2.050 0.000 7.732) 8.000 11.120 ( 10.349 0.000 -0.989) 10.396 11.438 ( -3.319 -0.000 2.422) 4.109 11.926 ( 7.772 0.000 -12.152) 14.425 12.322 ( -7.506 -0.000 1.272) 7.613 12.538 ( -10.981 -0.000 -2.970) 11.376 ======================= Grid point 96 (32/75) ======================= q-point: ( 0.22 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.194 ( 14.051 -2.582 10.386) 17.663 1.267 ( 17.357 0.902 5.203) 18.143 1.457 ( 3.677 -1.904 1.223) 4.318 1.732 ( 6.725 -0.562 -7.036) 9.749 1.884 ( 3.037 -3.250 1.764) 4.785 2.100 ( 6.025 -1.116 -2.498) 6.617 2.215 ( 5.365 -2.127 4.285) 7.188 2.514 ( 4.549 2.379 -4.576) 6.877 2.647 ( 15.478 3.164 0.734) 15.815 2.676 ( 7.502 1.497 2.061) 7.923 2.758 ( -7.358 -1.392 0.454) 7.502 2.790 ( 3.045 -1.430 1.137) 3.551 2.888 ( -3.883 -2.293 1.333) 4.702 2.920 ( -0.260 -0.377 -2.039) 2.090 2.986 ( -0.337 1.640 -4.206) 4.527 3.026 ( -3.782 -0.533 -4.526) 5.922 3.126 ( 1.481 2.591 2.879) 4.146 3.318 ( 2.975 -3.926 -1.273) 5.088 3.557 ( -2.878 2.721 -0.215) 3.967 3.756 ( -15.543 0.393 -1.221) 15.595 3.836 ( -1.532 0.164 -2.539) 2.970 3.916 ( -7.521 -4.207 -0.814) 8.656 4.088 ( 2.181 0.667 5.630) 6.074 4.182 ( -2.516 0.833 1.072) 2.859 4.380 ( -2.940 0.818 3.045) 4.311 4.483 ( -9.297 -1.571 -0.199) 9.431 5.777 ( 7.907 0.267 0.681) 7.941 5.826 ( 8.605 0.424 -0.530) 8.632 6.057 ( -4.807 0.047 0.130) 4.809 6.081 ( -4.596 -0.041 -0.420) 4.615 8.714 ( 2.646 2.393 0.071) 3.568 8.782 ( 3.229 -3.945 0.071) 5.098 8.883 ( 2.011 0.145 0.082) 2.018 8.891 ( 1.952 -0.143 -0.034) 1.957 10.246 ( 15.906 3.297 1.425) 16.307 10.511 ( 8.544 -5.512 -3.540) 10.766 10.925 ( 4.865 -0.629 4.855) 6.902 11.235 ( -0.214 -0.272 -5.138) 5.150 11.471 ( 9.809 1.508 7.706) 12.565 11.933 ( -6.348 2.380 -1.977) 7.062 12.239 ( -1.796 3.319 -3.995) 5.495 12.338 ( -9.653 -4.007 -3.435) 11.001 ======================= Grid point 97 (33/75) ======================= q-point: ( 0.33 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.413 ( 5.181 3.979 3.418) 7.373 1.457 ( 10.354 1.701 7.302) 12.784 1.578 ( 7.088 -0.915 3.285) 7.866 1.818 ( 2.641 1.185 -3.190) 4.308 2.002 ( 4.022 -11.940 2.296) 12.807 2.202 ( 2.572 -1.861 -2.013) 3.759 2.300 ( 3.890 1.219 -2.407) 4.734 2.455 ( -1.432 4.387 -0.383) 4.630 2.491 ( -11.944 0.211 1.488) 12.038 2.694 ( -3.271 -3.239 -3.846) 5.999 2.803 ( -1.872 1.967 -3.980) 4.818 2.842 ( -4.347 -1.060 -2.198) 4.985 2.900 ( 1.905 -2.421 1.338) 3.359 2.938 ( 1.082 -0.617 -1.112) 1.669 3.054 ( 9.704 0.841 5.432) 11.153 3.162 ( 4.049 3.392 1.588) 5.515 3.226 ( 12.885 0.174 1.788) 13.009 3.382 ( -6.751 0.232 -2.374) 7.160 3.417 ( -0.262 0.443 -2.141) 2.202 3.513 ( -7.995 -2.581 -0.280) 8.406 3.805 ( -1.397 1.588 1.205) 2.434 3.892 ( 2.321 -3.086 -1.758) 4.242 4.114 ( 1.375 0.551 1.777) 2.314 4.175 ( 1.678 -0.305 1.568) 2.317 4.298 ( -4.286 1.550 -1.795) 4.898 4.368 ( -5.238 -0.760 1.624) 5.536 5.902 ( 6.413 0.786 0.567) 6.486 5.945 ( 3.493 1.118 -0.341) 3.683 5.967 ( -3.292 -0.261 -0.072) 3.303 5.996 ( -4.881 -0.673 -0.407) 4.944 8.742 ( 2.755 2.252 0.083) 3.559 8.884 ( 3.179 -3.557 0.096) 4.772 8.907 ( 0.770 0.217 -0.002) 0.800 8.917 ( 0.727 -0.182 0.009) 0.749 10.430 ( 7.850 3.518 0.209) 8.605 10.682 ( 3.725 -5.473 -0.502) 6.639 11.036 ( 6.485 -0.685 1.661) 6.729 11.179 ( -4.506 0.344 -2.236) 5.042 11.634 ( 4.367 2.685 3.900) 6.441 11.754 ( -8.281 -1.585 2.555) 8.810 12.074 ( -6.828 1.325 -1.680) 7.156 12.374 ( 6.296 1.407 -5.254) 8.320 ======================= Grid point 98 (34/75) ======================= q-point: (-0.56 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.394 ( 2.505 6.831 1.370) 7.404 1.584 ( 3.835 2.038 9.115) 10.097 1.661 ( 1.888 4.135 3.765) 5.902 1.806 ( -1.508 0.940 -3.262) 3.715 2.192 ( 1.269 -6.195 -0.603) 6.353 2.250 ( 0.491 -2.197 -2.235) 3.173 2.303 ( -1.445 2.955 -2.721) 4.268 2.336 ( -0.321 -0.708 1.686) 1.856 2.456 ( 2.462 -0.674 2.391) 3.498 2.664 ( -3.705 -3.808 -3.351) 6.282 2.741 ( -2.786 0.657 -3.303) 4.371 2.758 ( -6.107 -2.882 -3.444) 7.581 2.917 ( -6.126 -0.471 1.388) 6.299 2.984 ( 0.287 -4.509 1.268) 4.693 3.042 ( -8.606 1.777 1.762) 8.962 3.177 ( -1.735 0.348 -1.672) 2.435 3.202 ( -0.566 1.647 0.661) 1.863 3.280 ( 2.501 0.640 2.917) 3.896 3.526 ( 4.766 0.845 -1.133) 4.971 3.587 ( 7.110 0.786 -2.719) 7.653 3.792 ( 3.080 3.010 4.845) 6.483 4.007 ( 8.742 1.262 -1.423) 8.947 4.122 ( -2.791 1.049 -0.498) 3.023 4.205 ( 2.587 1.289 -0.145) 2.894 4.272 ( 0.715 -0.463 -1.010) 1.322 4.320 ( 2.819 -2.422 1.437) 3.985 5.861 ( -5.826 -0.713 0.162) 5.872 5.896 ( -6.355 -1.024 -0.352) 6.447 5.997 ( 4.950 1.071 0.302) 5.073 6.037 ( 4.409 1.092 -0.409) 4.561 8.751 ( 0.730 2.651 0.092) 2.751 8.905 ( -0.763 0.123 -0.008) 0.773 8.919 ( -0.696 -0.084 -0.027) 0.702 8.946 ( 0.612 -1.106 0.130) 1.271 10.422 ( -5.389 3.293 0.016) 6.316 10.750 ( -1.321 -3.139 -0.021) 3.406 11.082 ( -5.135 1.216 0.729) 5.327 11.163 ( 6.773 -0.276 -1.453) 6.932 11.529 ( -9.431 -1.913 2.589) 9.965 11.669 ( -6.754 -3.902 -0.402) 7.810 12.111 ( 11.060 3.138 2.185) 11.703 12.473 ( 8.226 5.206 -4.289) 10.638 ======================= Grid point 99 (35/75) ======================= q-point: (-0.44 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.362 ( -0.281 7.386 1.986) 7.654 1.492 ( -5.670 10.439 8.558) 14.641 1.620 ( 0.266 4.029 2.339) 4.667 1.750 ( -3.053 2.721 -5.502) 6.856 2.108 ( -7.569 1.841 4.339) 8.916 2.245 ( -2.244 4.169 -1.282) 4.905 2.320 ( -0.194 -1.509 -0.632) 1.648 2.368 ( 3.652 -0.542 -5.523) 6.644 2.501 ( -8.494 -4.766 1.951) 9.933 2.569 ( -14.161 -1.055 0.977) 14.234 2.673 ( -3.330 -5.927 -1.443) 6.950 2.749 ( 2.004 -4.687 -3.983) 6.469 2.804 ( -0.875 -3.468 0.899) 3.688 2.899 ( -2.947 0.832 2.131) 3.731 3.037 ( 2.571 0.544 -0.439) 2.664 3.116 ( -1.057 4.899 -0.091) 5.013 3.224 ( 3.868 5.710 2.840) 7.459 3.366 ( 4.390 -4.328 -3.381) 7.031 3.542 ( 1.280 4.961 -1.599) 5.367 3.689 ( 3.838 -1.855 -2.762) 5.080 3.860 ( 5.510 -1.179 5.535) 7.898 4.028 ( -5.365 0.378 -1.896) 5.703 4.101 ( -1.312 -0.596 -1.273) 1.923 4.222 ( 8.512 6.172 0.090) 10.515 4.332 ( 3.817 -2.151 4.097) 5.998 4.521 ( 14.052 -0.466 -1.519) 14.142 5.753 ( -7.529 -0.725 0.349) 7.572 5.786 ( -7.023 -1.234 -0.432) 7.144 6.067 ( 4.098 0.815 0.071) 4.179 6.097 ( 3.443 0.791 -0.251) 3.541 8.717 ( -1.160 2.595 0.068) 2.843 8.880 ( -1.839 0.113 -0.015) 1.843 8.895 ( -1.980 0.010 -0.073) 1.981 8.924 ( -2.524 1.605 0.165) 2.996 10.195 ( -15.294 2.158 0.341) 15.449 10.674 ( -10.563 -1.792 -1.899) 10.881 10.981 ( -4.241 1.488 4.566) 6.407 11.268 ( 3.747 1.227 -3.799) 5.476 11.371 ( -6.894 -0.938 2.113) 7.272 11.672 ( -0.393 -6.579 -1.262) 6.710 12.290 ( 11.900 4.382 2.692) 12.964 12.567 ( 9.413 6.873 -3.554) 12.185 ======================= Grid point 100 (36/75) ======================= q-point: (-0.33 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.155 ( -10.388 11.095 7.955) 17.155 1.260 ( -7.247 14.052 5.714) 16.811 1.582 ( 0.921 6.209 -1.748) 6.515 1.654 ( -3.709 3.564 -7.440) 9.045 1.937 ( -8.533 6.784 4.335) 11.731 2.005 ( -18.348 8.142 1.406) 20.122 2.217 ( -9.789 1.898 -0.631) 9.991 2.293 ( -8.813 2.145 0.746) 9.101 2.366 ( -0.615 -2.035 3.633) 4.209 2.516 ( -0.582 -2.661 -1.956) 3.353 2.667 ( -3.936 -8.255 0.839) 9.183 2.825 ( -0.644 -1.655 -6.265) 6.512 2.922 ( 6.399 -4.566 -1.299) 7.968 2.938 ( 6.759 -1.622 0.403) 6.962 3.080 ( 4.545 2.677 -1.169) 5.403 3.111 ( 5.791 2.351 -2.628) 6.780 3.250 ( 5.078 3.928 2.507) 6.892 3.448 ( 0.678 -1.459 -0.094) 1.611 3.508 ( 1.089 4.074 -1.370) 4.434 3.767 ( 1.642 -4.116 -4.080) 6.023 3.913 ( -7.173 -0.530 -0.812) 7.239 3.980 ( 4.774 -1.528 3.533) 6.133 4.077 ( -2.252 -3.433 -1.459) 4.358 4.306 ( 3.853 1.677 1.501) 4.462 4.487 ( 13.669 1.227 5.462) 14.771 4.770 ( 13.579 1.605 -1.648) 13.773 5.602 ( -9.760 -0.485 -0.175) 9.773 5.661 ( -7.885 0.132 0.045) 7.886 6.130 ( 3.276 0.088 0.103) 3.279 6.148 ( 2.783 0.030 -0.243) 2.794 8.676 ( -0.662 1.384 0.019) 1.535 8.835 ( -3.237 1.913 -0.205) 3.766 8.847 ( -2.588 0.858 0.271) 2.740 8.853 ( -2.541 0.178 -0.012) 2.547 9.878 ( -17.101 0.986 0.513) 17.137 10.408 ( -20.872 -2.129 -4.765) 21.515 10.898 ( -3.820 0.682 8.517) 9.359 11.198 ( -2.158 6.268 0.114) 6.630 11.403 ( 4.810 -0.095 -4.442) 6.548 11.716 ( -2.370 -4.468 -1.330) 5.229 12.431 ( 9.068 4.921 2.673) 10.658 12.672 ( 9.206 5.799 -3.196) 11.340 ======================= Grid point 101 (37/75) ======================= q-point: (-0.22 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.849 ( -8.975 12.321 13.672) 20.476 0.932 ( -9.969 17.522 7.657) 21.565 1.403 ( -21.729 20.529 10.257) 31.604 1.503 ( -1.292 7.994 -5.014) 9.525 1.555 ( -3.756 5.467 -10.890) 12.751 1.834 ( -2.589 2.365 1.904) 3.990 1.994 ( -10.639 4.667 1.764) 11.751 2.188 ( -1.113 1.101 -5.083) 5.319 2.357 ( 0.097 3.024 4.217) 5.190 2.481 ( -4.239 0.673 -2.189) 4.818 2.737 ( -0.207 -11.525 2.121) 11.720 2.811 ( -1.137 -0.365 -2.496) 2.767 3.022 ( 4.309 2.225 -3.508) 5.986 3.108 ( 4.760 -1.980 -1.211) 5.296 3.158 ( 5.715 0.155 -0.264) 5.724 3.228 ( 7.305 -2.373 -3.926) 8.626 3.336 ( 6.228 0.519 -2.452) 6.713 3.424 ( 0.732 6.333 -0.712) 6.415 3.529 ( -0.123 -4.421 2.074) 4.885 3.781 ( -6.569 -5.033 4.405) 9.375 3.853 ( 1.121 -2.317 -6.930) 7.393 4.000 ( -2.455 0.003 -7.332) 7.732 4.121 ( 2.556 -1.647 8.250) 8.792 4.366 ( 4.077 -2.647 5.399) 7.265 4.764 ( 16.830 0.315 2.307) 16.990 4.956 ( 8.513 1.932 -0.405) 8.739 5.415 ( -11.214 0.479 -0.297) 11.229 5.509 ( -7.197 1.567 -0.400) 7.376 6.176 ( 1.846 -0.137 0.200) 1.862 6.194 ( 1.760 -0.580 -0.240) 1.869 8.672 ( 1.017 0.229 0.008) 1.043 8.751 ( -2.943 1.942 -0.024) 3.526 8.808 ( -1.724 0.202 0.062) 1.737 8.813 ( -1.522 0.174 -0.037) 1.532 9.603 ( -10.619 1.642 0.290) 10.749 9.988 ( -27.125 -1.059 -6.914) 28.013 10.836 ( -2.808 -0.670 10.357) 10.752 11.110 ( 1.857 10.711 -0.393) 10.878 11.486 ( 4.059 -0.057 -4.576) 6.117 11.664 ( -6.195 -0.811 -1.912) 6.534 12.513 ( 5.148 4.251 2.854) 7.260 12.759 ( 5.615 4.148 -3.160) 7.663 ======================= Grid point 102 (38/75) ======================= q-point: (-0.11 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.622 ( 0.000 14.124 16.531) 21.743 0.625 ( 0.000 17.982 13.133) 22.267 0.918 ( 0.000 23.975 21.180) 31.990 1.412 ( 0.000 6.419 -6.825) 9.370 1.442 ( 0.000 7.409 -13.187) 15.126 1.781 ( 0.000 3.844 -1.408) 4.093 1.863 ( 0.000 0.192 4.347) 4.351 2.169 ( 0.000 1.326 -9.229) 9.324 2.314 ( 0.000 6.099 -0.462) 6.116 2.413 ( 0.000 0.504 4.064) 4.095 2.796 ( 0.000 0.237 2.162) 2.175 2.871 ( -0.000 -12.879 3.148) 13.259 3.026 ( 0.000 5.452 -7.591) 9.346 3.155 ( -0.000 -0.825 -3.999) 4.084 3.207 ( 0.000 0.240 -0.526) 0.578 3.329 ( 0.000 8.347 -3.085) 8.899 3.389 ( -0.000 -3.930 -1.023) 4.061 3.438 ( -0.000 -4.590 -6.447) 7.914 3.539 ( -0.000 -0.990 5.064) 5.160 3.781 ( -0.000 -7.367 5.639) 9.277 3.906 ( -0.000 -3.217 -4.794) 5.774 3.954 ( 0.000 1.222 -7.477) 7.576 4.142 ( 0.000 1.921 9.088) 9.289 4.509 ( -0.000 -9.301 4.605) 10.378 4.992 ( -0.000 -0.386 0.635) 0.743 5.016 ( -0.000 -0.576 0.220) 0.617 5.237 ( 0.000 2.662 2.253) 3.488 5.419 ( 0.000 2.255 -3.429) 4.105 6.196 ( -0.000 -0.183 0.252) 0.312 6.216 ( -0.000 -0.546 -0.259) 0.604 8.691 ( 0.000 0.531 0.155) 0.553 8.702 ( 0.000 0.417 -0.124) 0.436 8.788 ( 0.000 0.212 0.101) 0.234 8.797 ( 0.000 0.147 -0.123) 0.192 9.525 ( 0.000 3.801 -0.043) 3.801 9.576 ( 0.000 5.041 -4.104) 6.500 10.824 ( -0.000 -2.567 9.405) 9.749 11.031 ( 0.000 9.589 -1.023) 9.643 11.544 ( 0.000 2.174 -3.311) 3.961 11.550 ( 0.000 0.408 -0.961) 1.044 12.523 ( 0.000 3.001 3.046) 4.276 12.775 ( 0.000 2.825 -3.177) 4.251 ======================= Grid point 105 (39/75) ======================= q-point: ( 0.22 0.22 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.407 ( 10.474 0.000 7.438) 12.846 1.547 ( 8.168 0.000 1.070) 8.238 1.619 ( 17.804 0.000 3.659) 18.176 1.765 ( -1.467 -0.000 0.546) 1.566 1.872 ( -0.844 -0.000 1.648) 1.851 2.176 ( 3.165 0.000 -3.814) 4.956 2.311 ( 6.272 0.000 0.055) 6.272 2.490 ( -11.769 -0.000 1.824) 11.910 2.541 ( -2.730 -0.000 -3.315) 4.295 2.627 ( -4.785 -0.000 -3.519) 5.939 2.805 ( -4.486 -0.000 -0.554) 4.520 2.824 ( -3.265 -0.000 -5.558) 6.446 2.886 ( -0.964 -0.000 1.382) 1.685 2.932 ( 1.126 0.000 -0.793) 1.377 3.066 ( 11.648 0.000 6.010) 13.107 3.208 ( 3.358 0.000 1.278) 3.593 3.230 ( 13.570 0.000 2.036) 13.722 3.357 ( -0.608 -0.000 -2.522) 2.594 3.451 ( -8.551 -0.000 -0.215) 8.554 3.476 ( -5.653 -0.000 -2.316) 6.109 3.823 ( 0.236 0.000 -0.586) 0.631 3.856 ( 5.019 0.000 -1.601) 5.268 4.119 ( 1.004 0.000 3.691) 3.825 4.174 ( 1.008 0.000 0.915) 1.361 4.337 ( -6.289 -0.000 -0.209) 6.293 4.337 ( -3.185 -0.000 0.410) 3.211 5.910 ( 6.689 0.000 0.658) 6.722 5.959 ( -0.632 -0.000 -0.007) 0.632 5.965 ( 1.120 0.000 -0.422) 1.197 5.988 ( -5.624 -0.000 -0.464) 5.643 8.802 ( 3.661 0.000 0.185) 3.666 8.810 ( 3.599 0.000 -0.007) 3.599 8.912 ( 0.969 0.000 0.013) 0.970 8.913 ( 0.543 0.000 0.002) 0.543 10.500 ( 9.635 0.000 0.961) 9.682 10.589 ( 3.229 0.000 -1.307) 3.483 11.029 ( 6.767 0.000 1.830) 7.010 11.182 ( -4.037 -0.000 -2.377) 4.685 11.673 ( 6.773 0.000 4.711) 8.251 11.724 ( -14.197 -0.000 1.870) 14.319 12.088 ( -7.218 -0.000 -0.337) 7.226 12.399 ( 9.347 0.000 -6.973) 11.661 ======================= Grid point 106 (40/75) ======================= q-point: ( 0.33 0.22 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.525 ( 3.354 3.136 1.938) 4.984 1.658 ( 6.669 5.934 2.967) 9.407 1.730 ( 6.036 2.453 4.849) 8.122 1.841 ( -1.234 1.993 1.166) 2.618 1.996 ( 11.476 -10.232 1.686) 15.467 2.184 ( -4.033 -2.847 -4.014) 6.363 2.323 ( -5.784 0.647 2.703) 6.417 2.394 ( 3.117 1.989 -1.546) 4.008 2.469 ( -2.290 2.516 1.988) 3.941 2.582 ( -3.843 -3.416 -3.528) 6.235 2.718 ( -5.447 -0.545 -5.319) 7.633 2.751 ( -3.248 -0.781 -6.564) 7.365 2.887 ( 0.273 -2.832 2.305) 3.662 2.911 ( -7.894 -0.460 0.489) 7.923 3.069 ( -11.003 0.921 1.504) 11.144 3.147 ( -7.263 -1.294 -0.189) 7.379 3.256 ( 6.869 1.359 3.523) 7.839 3.318 ( 4.776 2.218 3.389) 6.262 3.492 ( 4.832 -2.142 0.225) 5.290 3.629 ( 6.749 1.704 -6.534) 9.547 3.857 ( 4.074 2.337 4.168) 6.280 4.018 ( 8.988 0.026 -1.476) 9.109 4.130 ( -0.051 -0.109 2.358) 2.361 4.239 ( 2.812 1.570 -0.922) 3.350 4.256 ( 3.987 -0.617 -0.618) 4.081 4.280 ( -2.736 -1.447 0.100) 3.097 5.852 ( -6.304 -0.184 0.204) 6.310 5.880 ( -6.527 -0.420 -0.449) 6.556 6.015 ( 5.225 0.533 0.440) 5.271 6.054 ( 4.308 0.472 -0.486) 4.361 8.821 ( 1.940 3.889 0.100) 4.347 8.898 ( 1.714 -3.101 0.032) 3.544 8.910 ( -0.638 -0.052 0.113) 0.650 8.917 ( -0.551 -0.126 -0.050) 0.568 10.518 ( -4.286 5.778 0.058) 7.195 10.650 ( -1.691 -6.057 -0.038) 6.289 11.101 ( -4.697 0.530 0.420) 4.745 11.159 ( 7.432 -0.087 -1.158) 7.522 11.503 ( -9.334 -0.622 2.018) 9.570 11.612 ( -9.293 -1.466 -0.488) 9.421 12.162 ( 12.304 1.430 3.993) 13.015 12.562 ( 9.941 2.656 -5.444) 11.641 ======================= Grid point 107 (41/75) ======================= q-point: (-0.56 0.22 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.528 ( 3.722 7.358 -0.105) 8.246 1.699 ( 2.799 4.562 4.629) 7.076 1.713 ( -2.085 9.929 6.162) 11.870 1.809 ( 0.445 2.178 -4.452) 4.976 2.117 ( -5.447 -1.713 3.858) 6.891 2.198 ( 1.250 -4.391 -1.070) 4.689 2.318 ( 2.679 -1.998 0.323) 3.358 2.371 ( -6.496 0.233 -0.895) 6.562 2.409 ( -1.903 -2.422 0.293) 3.094 2.549 ( -3.793 -3.732 -1.907) 5.652 2.577 ( -16.191 -0.584 -1.831) 16.305 2.682 ( -0.304 -1.266 -3.874) 4.087 2.765 ( -1.203 0.039 -0.619) 1.353 2.912 ( -0.819 -0.552 -0.039) 0.988 2.997 ( 3.186 -3.140 3.558) 5.716 3.180 ( 4.776 0.018 -1.980) 5.170 3.328 ( 1.664 1.641 -0.060) 2.337 3.348 ( 4.990 5.520 2.359) 7.806 3.602 ( 3.992 -0.223 -0.479) 4.027 3.658 ( 0.838 -0.627 -4.742) 4.856 3.854 ( -0.916 1.635 4.250) 4.645 4.045 ( -4.179 -0.375 -1.433) 4.434 4.087 ( -4.486 0.637 -0.626) 4.574 4.252 ( -0.831 -3.847 2.168) 4.493 4.356 ( 13.160 4.621 0.814) 13.971 4.505 ( 15.702 -0.969 -1.292) 15.785 5.740 ( -6.915 -0.460 0.175) 6.933 5.764 ( -6.916 -0.882 -0.424) 6.985 6.087 ( 3.759 0.994 0.159) 3.891 6.113 ( 2.973 0.604 -0.229) 3.043 8.788 ( -0.876 4.102 0.079) 4.196 8.883 ( -1.766 0.159 0.017) 1.773 8.894 ( -1.897 -0.055 -0.104) 1.900 8.927 ( -1.707 -1.384 0.168) 2.204 10.272 ( -15.324 5.115 0.371) 16.159 10.581 ( -13.636 -6.417 -1.233) 15.120 11.008 ( -4.554 1.077 3.967) 6.135 11.288 ( 6.779 0.572 -3.778) 7.781 11.387 ( -2.829 2.119 1.127) 3.710 11.557 ( 0.154 -4.761 -0.227) 4.769 12.374 ( 12.800 3.285 3.672) 13.716 12.696 ( 9.462 5.106 -4.149) 11.524 ======================= Grid point 108 (42/75) ======================= q-point: (-0.44 0.22 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.408 ( -6.339 13.128 4.472) 15.248 1.558 ( -1.910 13.814 2.911) 14.246 1.682 ( 1.527 4.654 -1.204) 5.044 1.772 ( 0.321 6.493 -3.954) 7.609 2.016 ( -4.879 2.212 3.576) 6.441 2.150 ( -15.489 2.408 3.028) 15.965 2.221 ( -7.882 -0.107 -1.295) 7.988 2.290 ( 1.127 -5.745 2.909) 6.537 2.370 ( -6.678 0.945 -1.087) 6.832 2.427 ( -0.890 -0.670 1.371) 1.767 2.535 ( -4.910 -4.683 -0.281) 6.791 2.727 ( 4.732 -6.144 -5.643) 9.591 2.886 ( 9.220 -2.181 -1.121) 9.540 2.927 ( 1.962 2.398 -0.422) 3.127 3.100 ( 5.000 -1.015 1.129) 5.225 3.197 ( 2.792 5.745 -2.841) 6.991 3.353 ( 3.809 4.985 2.534) 6.766 3.396 ( 2.256 -1.234 -0.540) 2.627 3.605 ( -0.021 2.827 -3.219) 4.284 3.695 ( 0.498 -2.065 -2.861) 3.563 3.853 ( -3.454 -4.979 3.620) 7.058 3.974 ( -0.573 1.651 0.356) 1.783 4.006 ( -4.615 -3.492 -4.082) 7.082 4.279 ( -1.326 -4.107 3.983) 5.873 4.554 ( 14.370 4.741 1.679) 15.224 4.781 ( 13.414 -0.461 -0.943) 13.455 5.600 ( -8.654 0.231 -0.296) 8.662 5.656 ( -6.472 -0.644 -0.032) 6.504 6.136 ( 2.770 0.564 0.035) 2.827 6.153 ( 2.140 0.350 -0.070) 2.170 8.723 ( -1.531 3.125 0.037) 3.480 8.846 ( -2.039 0.237 -0.072) 2.054 8.855 ( -2.364 0.070 -0.061) 2.366 8.874 ( -4.247 0.392 0.175) 4.269 9.928 ( -16.408 3.710 0.345) 16.825 10.313 ( -22.361 -6.211 -2.240) 23.315 10.917 ( -4.251 1.112 7.609) 8.787 11.339 ( 4.040 6.594 -0.050) 7.734 11.412 ( 5.565 0.710 -5.640) 7.955 11.638 ( 2.128 -3.480 0.312) 4.091 12.535 ( 9.517 4.741 3.091) 11.073 12.797 ( 8.105 5.930 -3.394) 10.600 ======================= Grid point 109 (43/75) ======================= q-point: (-0.33 0.22 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.134 ( -6.249 15.087 9.117) 18.703 1.298 ( -7.666 17.303 4.536) 19.461 1.655 ( 0.469 5.488 -6.968) 8.882 1.687 ( -0.496 9.375 -3.555) 10.039 1.809 ( -11.111 15.763 6.092) 20.224 1.921 ( -0.876 5.149 2.098) 5.629 2.086 ( -7.807 3.463 -1.224) 8.628 2.214 ( -3.553 2.563 -2.844) 5.223 2.372 ( 2.189 -2.196 5.615) 6.415 2.462 ( -1.522 -5.679 1.537) 6.077 2.504 ( -3.863 -7.621 1.485) 8.673 2.842 ( 1.529 2.647 -10.977) 11.395 2.990 ( 7.013 -4.983 -0.520) 8.619 3.048 ( 5.830 -1.251 0.589) 5.992 3.188 ( 4.632 1.371 -1.266) 4.994 3.230 ( 4.265 1.962 -3.425) 5.811 3.350 ( -0.374 2.128 1.493) 2.626 3.428 ( 1.511 -2.562 4.245) 5.183 3.572 ( 0.415 3.869 -1.931) 4.344 3.720 ( -5.452 -0.119 0.634) 5.490 3.785 ( -0.348 -4.187 -6.355) 7.618 3.964 ( -3.977 -3.380 -8.409) 9.897 4.055 ( 4.123 -4.027 6.897) 8.988 4.293 ( -1.458 -4.764 4.967) 7.035 4.783 ( 14.508 1.622 0.926) 14.627 4.973 ( 6.889 -0.179 0.220) 6.895 5.435 ( -8.404 1.463 -0.364) 8.538 5.537 ( -6.115 1.060 -0.277) 6.212 6.175 ( 1.744 -0.016 0.078) 1.746 6.184 ( 1.295 -0.293 -0.047) 1.328 8.689 ( 0.511 1.408 0.015) 1.498 8.783 ( -4.194 1.045 -0.023) 4.323 8.813 ( -1.608 0.286 0.049) 1.634 8.817 ( -1.463 0.206 -0.034) 1.478 9.656 ( -8.490 3.218 0.163) 9.081 9.944 ( -22.727 -2.845 -2.301) 23.020 10.842 ( -2.638 0.963 9.798) 10.193 11.338 ( 4.643 10.219 -2.045) 11.409 11.499 ( 5.147 1.126 -5.067) 7.310 11.660 ( -2.114 0.026 0.364) 2.145 12.615 ( 5.133 5.325 2.865) 7.931 12.860 ( 5.040 5.397 -3.168) 8.035 ======================= Grid point 110 (44/75) ======================= q-point: (-0.22 0.22 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.916 ( 0.000 15.280 13.136) 20.151 1.018 ( 0.000 19.135 7.642) 20.604 1.465 ( 0.000 25.864 8.778) 27.313 1.585 ( 0.000 9.916 -3.834) 10.632 1.592 ( 0.000 6.613 -10.413) 12.335 1.884 ( 0.000 6.095 -2.851) 6.729 1.921 ( 0.000 4.900 4.969) 6.979 2.185 ( 0.000 0.272 -6.667) 6.672 2.419 ( 0.000 2.244 2.001) 3.007 2.420 ( 0.000 0.093 4.488) 4.489 2.601 ( -0.000 -13.103 2.567) 13.352 2.817 ( 0.000 2.466 -7.605) 7.995 3.091 ( 0.000 0.767 -3.169) 3.260 3.129 ( -0.000 -1.788 0.653) 1.904 3.221 ( 0.000 1.040 -0.904) 1.378 3.299 ( -0.000 -3.668 -2.399) 4.382 3.335 ( -0.000 -4.078 -2.971) 5.046 3.483 ( 0.000 0.693 3.346) 3.417 3.539 ( 0.000 6.321 -2.929) 6.966 3.632 ( -0.000 -5.528 5.462) 7.772 3.851 ( -0.000 -3.206 -6.260) 7.033 3.943 ( -0.000 -2.191 -10.847) 11.066 4.132 ( -0.000 -2.493 8.179) 8.550 4.348 ( -0.000 -7.204 5.188) 8.878 4.987 ( -0.000 -0.086 0.263) 0.277 4.998 ( -0.000 -1.116 0.116) 1.122 5.305 ( 0.000 3.687 1.942) 4.167 5.457 ( 0.000 1.723 -2.231) 2.819 6.192 ( -0.000 -0.096 0.149) 0.177 6.202 ( -0.000 -0.745 -0.102) 0.752 8.705 ( 0.000 0.858 0.117) 0.866 8.714 ( 0.000 0.714 -0.091) 0.720 8.794 ( 0.000 0.330 0.081) 0.340 8.801 ( 0.000 0.237 -0.100) 0.258 9.605 ( 0.000 3.431 -0.010) 3.431 9.641 ( 0.000 1.960 -1.790) 2.654 10.809 ( 0.000 0.550 10.393) 10.408 11.270 ( 0.000 12.183 -3.075) 12.565 11.567 ( 0.000 1.291 -1.394) 1.900 11.586 ( 0.000 1.884 -2.338) 3.002 12.608 ( 0.000 5.047 2.904) 5.823 12.855 ( 0.000 4.787 -3.175) 5.744 ======================= Grid point 115 (45/75) ======================= q-point: (-0.67 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.608 ( 4.677 0.000 0.264) 4.684 1.786 ( 1.776 0.000 5.581) 5.857 1.794 ( 2.952 0.000 -4.397) 5.296 1.869 ( 2.616 0.000 6.350) 6.868 2.046 ( -7.282 -0.000 -3.000) 7.876 2.166 ( 4.816 0.000 4.066) 6.303 2.273 ( 3.289 0.000 1.323) 3.545 2.350 ( -7.323 -0.000 0.586) 7.346 2.415 ( -6.456 -0.000 -0.209) 6.459 2.503 ( -2.912 -0.000 -3.689) 4.699 2.573 ( -17.396 -0.000 0.359) 17.400 2.678 ( -2.482 -0.000 -3.122) 3.988 2.798 ( 5.207 0.000 -4.643) 6.977 2.854 ( -0.475 -0.000 -2.056) 2.110 2.979 ( 0.779 0.000 4.060) 4.134 3.163 ( 6.278 0.000 -0.201) 6.282 3.357 ( 3.143 0.000 1.626) 3.539 3.425 ( 4.715 0.000 3.363) 5.791 3.570 ( 5.394 0.000 -0.137) 5.396 3.662 ( -1.719 -0.000 -7.491) 7.686 3.892 ( -2.874 -0.000 4.027) 4.948 4.018 ( -6.099 -0.000 -1.549) 6.292 4.123 ( -0.874 -0.000 2.168) 2.338 4.185 ( -4.219 -0.000 -0.113) 4.221 4.413 ( 14.214 0.000 0.584) 14.226 4.489 ( 15.605 0.000 -1.070) 15.642 5.735 ( -6.393 -0.000 0.110) 6.394 5.754 ( -7.271 -0.000 -0.425) 7.283 6.099 ( 3.780 0.000 0.240) 3.788 6.119 ( 2.697 0.000 -0.266) 2.710 8.870 ( -1.274 -0.000 0.077) 1.276 8.872 ( -0.913 -0.000 -0.006) 0.913 8.886 ( -1.741 -0.000 0.141) 1.747 8.895 ( -1.799 -0.000 -0.046) 1.800 10.363 ( -16.002 -0.000 1.124) 16.042 10.474 ( -13.913 -0.000 -1.771) 14.025 11.020 ( -4.608 -0.000 3.723) 5.924 11.293 ( 7.356 0.000 -3.772) 8.267 11.428 ( 0.874 0.000 1.513) 1.748 11.490 ( -1.457 -0.000 -0.554) 1.558 12.410 ( 13.075 0.000 4.038) 13.684 12.752 ( 9.384 0.000 -4.443) 10.383 ======================= Grid point 117 (46/75) ======================= q-point: (-0.56 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.664 ( 0.171 10.068 0.926) 10.112 1.738 ( 1.019 4.202 -0.471) 4.350 1.805 ( -0.192 3.803 -0.352) 3.824 1.890 ( 3.892 5.780 1.599) 7.149 2.000 ( -2.485 -4.611 0.834) 5.304 2.134 ( -15.711 -2.445 4.676) 16.574 2.159 ( -2.653 -3.563 3.594) 5.715 2.212 ( -7.598 -0.863 -0.345) 7.655 2.333 ( -5.038 -0.625 1.080) 5.191 2.464 ( -2.968 -1.714 -0.530) 3.468 2.516 ( 3.202 3.824 -1.845) 5.318 2.612 ( 0.985 -4.651 -3.072) 5.660 2.881 ( 6.191 1.768 -2.786) 7.015 2.957 ( 6.353 -0.366 -2.837) 6.967 3.056 ( 6.191 -1.946 3.744) 7.492 3.297 ( 6.287 1.924 -2.469) 7.023 3.369 ( 1.159 1.101 -0.821) 1.797 3.470 ( 2.497 3.540 2.235) 4.874 3.614 ( -2.702 -0.143 -5.267) 5.922 3.680 ( 4.110 -1.445 0.100) 4.358 3.784 ( -6.656 -0.204 2.192) 7.011 3.916 ( -6.364 -3.896 -3.149) 8.099 4.051 ( -2.830 4.842 1.127) 5.720 4.171 ( -2.376 -5.731 2.581) 6.720 4.645 ( 13.016 3.306 1.194) 13.482 4.757 ( 12.665 -1.485 -0.635) 12.768 5.612 ( -7.346 0.923 -0.271) 7.409 5.636 ( -5.964 -1.146 -0.169) 6.076 6.150 ( 2.210 0.623 0.042) 2.296 6.157 ( 1.808 -0.034 0.010) 1.808 8.794 ( -2.810 3.468 0.053) 4.463 8.849 ( -2.444 -0.387 -0.127) 2.478 8.854 ( -2.561 -0.562 0.007) 2.622 8.858 ( -3.086 -0.988 0.156) 3.244 10.019 ( -17.124 4.579 0.513) 17.733 10.184 ( -20.645 -5.551 -1.492) 21.430 10.936 ( -4.305 0.561 7.144) 8.360 11.419 ( 6.814 0.499 -5.074) 8.510 11.462 ( 5.142 4.571 -0.378) 6.891 11.564 ( 4.667 -3.744 -0.041) 5.983 12.607 ( 9.768 1.972 3.405) 10.531 12.890 ( 7.352 2.579 -3.610) 8.587 ======================= Grid point 118 (47/75) ======================= q-point: (-0.44 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.449 ( -4.364 15.059 5.636) 16.661 1.611 ( -8.055 12.430 2.731) 15.061 1.780 ( 2.964 6.440 -3.543) 7.925 1.858 ( 0.185 6.070 -0.206) 6.076 1.973 ( -3.256 1.411 0.726) 3.622 2.010 ( 0.643 1.928 2.276) 3.051 2.114 ( -3.038 -0.435 -2.049) 3.690 2.208 ( -1.029 -8.278 1.794) 8.533 2.302 ( -1.639 -3.018 1.357) 3.693 2.354 ( -7.475 1.421 0.318) 7.615 2.455 ( -1.031 1.282 3.611) 3.968 2.821 ( 10.735 -3.921 -4.609) 12.323 2.956 ( 0.973 -0.889 -0.842) 1.564 3.038 ( 4.582 2.317 -4.403) 6.764 3.196 ( 6.398 -0.777 0.746) 6.488 3.291 ( 1.226 2.913 -1.553) 3.522 3.393 ( -2.847 2.728 0.066) 3.944 3.449 ( 0.629 3.584 1.824) 4.070 3.589 ( -1.287 -0.203 0.302) 1.337 3.681 ( 0.575 -4.134 -4.034) 5.805 3.769 ( -0.867 0.494 -2.665) 2.845 3.873 ( -4.227 -4.688 -5.563) 8.414 3.994 ( 0.974 -0.623 4.328) 4.480 4.180 ( -3.172 -5.792 3.739) 7.589 4.827 ( 11.008 2.399 0.601) 11.282 4.951 ( 6.336 -1.756 0.185) 6.578 5.470 ( -6.446 1.745 0.018) 6.678 5.548 ( -4.630 0.004 -0.421) 4.649 6.174 ( 1.103 -0.010 0.110) 1.109 6.184 ( 1.107 0.161 0.010) 1.119 8.726 ( -1.005 2.065 0.023) 2.297 8.790 ( -4.182 -0.421 -0.000) 4.203 8.818 ( -1.535 0.201 0.022) 1.549 8.820 ( -1.341 0.141 -0.033) 1.349 9.726 ( -9.287 3.527 0.100) 9.935 9.879 ( -17.463 -3.338 -0.816) 17.798 10.864 ( -2.622 0.927 9.493) 9.892 11.495 ( 3.375 3.986 -6.076) 8.012 11.532 ( 6.994 2.888 -1.470) 7.708 11.653 ( 1.287 -0.909 0.242) 1.595 12.713 ( 5.159 3.751 2.982) 7.042 12.962 ( 4.273 3.984 -3.180) 6.651 ======================= Grid point 119 (48/75) ======================= q-point: (-0.33 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.245 ( 0.000 16.450 8.801) 18.656 1.376 ( 0.000 15.150 5.206) 16.019 1.730 ( 0.000 7.384 -6.486) 9.829 1.781 ( 0.000 8.843 -1.051) 8.905 1.874 ( 0.000 10.644 1.427) 10.739 2.009 ( 0.000 2.716 4.354) 5.132 2.052 ( 0.000 10.680 -3.546) 11.254 2.182 ( -0.000 -0.502 -5.030) 5.055 2.334 ( -0.000 -11.449 3.796) 12.061 2.377 ( -0.000 -5.526 3.129) 6.350 2.429 ( 0.000 0.425 5.407) 5.424 2.906 ( 0.000 5.257 -11.283) 12.448 3.044 ( -0.000 -4.751 -0.707) 4.804 3.061 ( -0.000 -4.159 -1.005) 4.278 3.253 ( 0.000 1.940 -2.131) 2.882 3.292 ( 0.000 3.131 -3.607) 4.776 3.310 ( 0.000 0.950 4.833) 4.925 3.445 ( -0.000 -1.875 4.745) 5.102 3.568 ( -0.000 -0.642 3.023) 3.090 3.702 ( 0.000 6.842 -6.054) 9.136 3.773 ( -0.000 -4.031 -5.442) 6.773 3.864 ( -0.000 -5.336 -8.936) 10.408 4.058 ( -0.000 -4.313 6.852) 8.096 4.204 ( -0.000 -6.641 4.254) 7.887 4.973 ( -0.000 -1.223 0.270) 1.252 4.986 ( -0.000 -0.077 -0.018) 0.079 5.376 ( 0.000 3.032 1.487) 3.377 5.490 ( 0.000 1.346 -1.439) 1.970 6.189 ( -0.000 -0.545 0.109) 0.555 6.193 ( 0.000 0.120 0.017) 0.121 8.723 ( 0.000 0.791 0.080) 0.796 8.729 ( 0.000 0.661 -0.055) 0.663 8.801 ( 0.000 0.304 0.051) 0.308 8.806 ( 0.000 0.234 -0.084) 0.249 9.658 ( 0.000 1.826 -0.021) 1.826 9.670 ( 0.000 0.961 -0.499) 1.082 10.829 ( 0.000 1.106 10.296) 10.355 11.474 ( 0.000 6.794 -6.662) 9.515 11.607 ( 0.000 2.682 -0.223) 2.691 11.618 ( 0.000 1.241 -0.784) 1.468 12.715 ( 0.000 4.885 2.863) 5.663 12.957 ( 0.000 4.702 -3.123) 5.645 ======================= Grid point 126 (49/75) ======================= q-point: (-0.56 0.44 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.668 ( -4.643 -0.000 1.971) 5.044 1.795 ( 0.155 0.000 1.348) 1.357 1.817 ( -13.284 -0.000 7.349) 15.182 1.870 ( 6.644 0.000 -1.009) 6.720 1.963 ( 1.074 0.000 -3.015) 3.201 2.038 ( 3.084 0.000 1.574) 3.462 2.106 ( -1.563 -0.000 1.562) 2.210 2.111 ( -1.020 -0.000 -1.813) 2.080 2.240 ( -3.724 -0.000 0.851) 3.820 2.365 ( -7.536 -0.000 -0.832) 7.582 2.507 ( -0.895 -0.000 3.147) 3.271 2.769 ( 12.420 0.000 -2.175) 12.609 2.937 ( 0.981 0.000 -0.288) 1.022 3.083 ( 3.086 0.000 -6.576) 7.264 3.176 ( 8.398 0.000 2.797) 8.852 3.318 ( -2.988 -0.000 1.320) 3.267 3.466 ( -4.538 -0.000 -2.557) 5.208 3.477 ( 8.280 0.000 -4.238) 9.301 3.596 ( 0.121 0.000 0.902) 0.911 3.638 ( -7.109 -0.000 -0.252) 7.113 3.729 ( -0.616 -0.000 -3.988) 4.036 3.823 ( 1.073 0.000 -1.276) 1.667 4.028 ( -4.480 -0.000 2.803) 5.284 4.088 ( -1.362 -0.000 2.234) 2.617 4.863 ( 8.803 0.000 1.093) 8.871 4.921 ( 6.726 0.000 -0.390) 6.737 5.492 ( -6.255 -0.000 0.423) 6.269 5.544 ( -3.438 -0.000 -0.736) 3.516 6.175 ( 0.641 0.000 0.213) 0.676 6.186 ( 1.149 0.000 -0.048) 1.150 8.764 ( -2.829 -0.000 0.084) 2.830 8.769 ( -2.978 -0.000 -0.045) 2.978 8.820 ( -1.533 -0.000 0.004) 1.533 8.822 ( -1.241 -0.000 -0.035) 1.242 9.786 ( -10.925 -0.000 0.289) 10.929 9.821 ( -14.393 -0.000 -0.687) 14.409 10.874 ( -2.663 -0.000 9.415) 9.784 11.520 ( 3.901 0.000 -6.963) 7.982 11.591 ( 4.679 0.000 0.152) 4.681 11.628 ( 4.336 0.000 -0.741) 4.399 12.753 ( 5.186 0.000 3.060) 6.021 13.005 ( 3.909 0.000 -3.189) 5.045 ======================= Grid point 128 (50/75) ======================= q-point: (-0.44 0.44 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.571 ( 0.000 14.433 6.828) 15.967 1.608 ( 0.000 6.492 4.133) 7.696 1.851 ( -0.000 -5.305 3.280) 6.237 1.893 ( 0.000 7.889 -2.797) 8.371 1.988 ( 0.000 3.550 -4.999) 6.131 2.013 ( -0.000 -2.687 1.602) 3.129 2.107 ( -0.000 -3.174 0.191) 3.180 2.177 ( 0.000 0.584 -2.452) 2.521 2.238 ( 0.000 0.758 -1.935) 2.078 2.245 ( -0.000 -5.813 1.134) 5.923 2.486 ( 0.000 3.820 8.537) 9.352 2.949 ( -0.000 -1.096 -0.715) 1.309 2.951 ( -0.000 -3.174 -0.163) 3.179 3.039 ( 0.000 1.816 -9.903) 10.068 3.289 ( 0.000 1.493 0.461) 1.563 3.319 ( -0.000 -0.588 2.298) 2.372 3.360 ( 0.000 1.020 1.548) 1.853 3.476 ( 0.000 7.037 -2.459) 7.455 3.596 ( 0.000 2.252 2.999) 3.750 3.668 ( -0.000 -9.359 -8.267) 12.487 3.705 ( -0.000 -2.217 -5.064) 5.528 3.853 ( 0.000 3.310 -3.025) 4.484 3.978 ( -0.000 -2.693 6.092) 6.661 4.094 ( -0.000 -3.439 2.606) 4.315 4.954 ( -0.000 -0.565 0.402) 0.693 4.983 ( -0.000 -0.117 -0.162) 0.200 5.421 ( 0.000 1.163 1.156) 1.640 5.509 ( 0.000 0.505 -1.058) 1.172 6.181 ( -0.000 -0.174 0.269) 0.321 6.195 ( 0.000 0.104 -0.074) 0.128 8.735 ( 0.000 0.321 0.054) 0.325 8.739 ( 0.000 0.262 -0.032) 0.264 8.805 ( 0.000 0.124 0.031) 0.127 8.810 ( 0.000 0.102 -0.077) 0.128 9.682 ( 0.000 0.530 -0.019) 0.530 9.683 ( 0.000 0.310 -0.067) 0.317 10.847 ( 0.000 0.497 10.258) 10.270 11.549 ( 0.000 1.323 -7.697) 7.810 11.635 ( 0.000 0.403 -0.058) 0.408 11.661 ( 0.000 1.727 -0.485) 1.794 12.790 ( 0.000 2.047 2.913) 3.560 13.030 ( 0.000 2.021 -3.051) 3.659 ======================= Grid point 170 (51/75) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.727 ( 0.000 0.000 18.789) 18.789 0.772 ( 0.000 0.000 19.628) 19.628 1.062 ( 0.000 0.000 -16.998) 16.998 1.111 ( 0.000 0.000 -16.249) 16.249 1.293 ( 0.000 0.000 31.653) 31.653 1.777 ( 0.000 0.000 4.568) 4.568 1.810 ( 0.000 0.000 -23.871) 23.871 1.868 ( 0.000 0.000 -4.164) 4.164 2.315 ( 0.000 0.000 6.304) 6.304 2.416 ( 0.000 0.000 -3.152) 3.152 2.883 ( 0.000 0.000 3.644) 3.644 2.893 ( 0.000 0.000 1.276) 1.276 3.097 ( 0.000 0.000 -2.638) 2.638 3.111 ( 0.000 0.000 0.623) 0.623 3.112 ( 0.000 0.000 -3.717) 3.717 3.142 ( 0.000 0.000 -2.924) 2.924 3.428 ( 0.000 0.000 -0.460) 0.460 3.429 ( 0.000 0.000 -0.972) 0.972 3.663 ( 0.000 0.000 6.700) 6.700 3.776 ( 0.000 0.000 -5.203) 5.203 3.948 ( 0.000 0.000 1.710) 1.710 3.980 ( 0.000 0.000 -1.861) 1.861 4.323 ( 0.000 0.000 13.157) 13.157 4.537 ( 0.000 0.000 -9.988) 9.988 5.016 ( 0.000 0.000 0.952) 0.952 5.027 ( 0.000 0.000 -0.213) 0.213 5.262 ( 0.000 0.000 3.418) 3.418 5.324 ( 0.000 0.000 -3.104) 3.104 6.205 ( 0.000 0.000 0.487) 0.487 6.215 ( 0.000 0.000 -0.502) 0.502 8.689 ( 0.000 0.000 0.264) 0.264 8.694 ( 0.000 0.000 -0.241) 0.241 8.789 ( 0.000 0.000 0.182) 0.182 8.792 ( 0.000 0.000 -0.202) 0.202 9.473 ( 0.000 0.000 0.214) 0.214 9.477 ( 0.000 0.000 -0.191) 0.191 10.902 ( 0.000 0.000 0.672) 0.672 10.915 ( 0.000 0.000 -0.693) 0.693 11.520 ( 0.000 0.000 0.793) 0.793 11.535 ( 0.000 0.000 -0.790) 0.790 12.570 ( 0.000 0.000 5.081) 5.081 12.666 ( 0.000 0.000 -5.117) 5.117 ======================= Grid point 171 (52/75) ======================= q-point: ( 0.11 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.882 ( 10.900 -6.674 15.587) 20.157 0.961 ( 12.652 -4.964 14.869) 20.144 1.171 ( 8.043 -4.537 -15.179) 17.767 1.217 ( 7.430 -4.123 -12.350) 14.991 1.474 ( 16.800 -4.845 23.962) 29.663 1.817 ( 4.493 -0.378 -4.476) 6.353 1.942 ( 13.272 -1.589 -5.347) 14.396 1.962 ( 8.159 -2.850 -8.033) 11.800 2.337 ( 1.076 -1.733 4.389) 4.840 2.424 ( 0.137 -0.933 -3.471) 3.597 2.880 ( 0.379 2.421 2.961) 3.843 2.904 ( -0.070 -1.147 0.249) 1.176 2.980 ( -4.065 7.046 -0.974) 8.193 3.058 ( -2.561 2.176 -2.235) 4.036 3.129 ( -3.781 -4.275 -1.456) 5.890 3.160 ( -4.039 -5.657 -2.284) 7.317 3.293 ( -8.552 4.946 -0.723) 9.906 3.366 ( -6.158 -1.974 -0.101) 6.467 3.672 ( -0.067 1.960 5.627) 5.959 3.783 ( 0.251 1.578 -5.491) 5.719 3.948 ( -0.025 2.885 -0.698) 2.968 3.959 ( 2.613 2.680 0.751) 3.817 4.292 ( -3.459 -0.247 9.761) 10.359 4.431 ( -8.119 1.211 -3.996) 9.130 4.818 ( -13.691 1.432 1.618) 13.861 4.885 ( -13.007 -3.286 -0.448) 13.423 5.425 ( 11.989 1.314 0.435) 12.069 5.466 ( 10.304 -1.703 -0.437) 10.453 6.186 ( -1.943 0.172 0.432) 1.998 6.195 ( -1.967 0.200 -0.481) 2.034 8.680 ( -0.451 0.953 0.042) 1.055 8.710 ( 1.075 -1.847 -0.010) 2.137 8.807 ( 1.802 -0.039 0.105) 1.806 8.809 ( 1.689 -0.069 -0.083) 1.693 9.622 ( 16.191 3.094 0.973) 16.513 9.783 ( 23.262 -6.827 -5.014) 24.757 10.963 ( 2.203 -2.966 2.310) 4.357 10.969 ( 5.731 -1.713 0.430) 5.997 11.475 ( -1.922 5.203 -1.378) 5.716 11.588 ( 4.447 -3.532 -2.404) 6.167 12.526 ( -5.537 -1.511 4.953) 7.581 12.622 ( -5.755 -1.503 -5.028) 7.789 ======================= Grid point 172 (53/75) ======================= q-point: ( 0.22 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.170 ( 12.115 -5.515 10.922) 17.219 1.229 ( 11.267 -5.706 11.480) 17.067 1.381 ( 7.734 -4.931 -7.775) 12.025 1.403 ( 8.892 -4.111 -9.900) 13.927 1.841 ( 12.415 -6.348 6.216) 15.267 1.942 ( 7.062 -2.645 -1.834) 7.761 2.199 ( 17.284 -1.797 3.812) 17.790 2.297 ( 15.935 -1.375 1.130) 16.034 2.392 ( 8.142 -2.424 -3.417) 9.157 2.429 ( -0.270 -0.027 -3.541) 3.551 2.818 ( -2.389 5.787 0.523) 6.282 2.847 ( -0.508 6.087 -1.542) 6.300 2.923 ( -0.927 -1.776 -0.308) 2.026 2.961 ( -8.620 0.603 -2.236) 8.925 3.035 ( -9.961 -0.314 0.629) 9.986 3.057 ( -5.736 0.459 -1.397) 5.922 3.180 ( -2.844 -3.337 -0.316) 4.396 3.338 ( -1.030 -5.694 -0.391) 5.799 3.598 ( -3.075 5.213 2.573) 6.577 3.777 ( 0.922 1.965 -2.765) 3.516 3.878 ( -4.024 1.412 -1.651) 4.573 4.019 ( 3.353 -0.353 0.636) 3.431 4.214 ( -4.657 1.007 4.831) 6.786 4.264 ( -9.125 0.723 -0.971) 9.205 4.596 ( -10.044 -0.067 4.615) 11.054 4.676 ( -13.203 -2.871 -2.579) 13.756 5.618 ( 10.672 1.074 0.044) 10.726 5.655 ( 9.028 -0.512 0.019) 9.043 6.135 ( -3.495 0.174 0.352) 3.517 6.143 ( -3.415 0.181 -0.474) 3.453 8.669 ( 0.635 0.762 0.020) 0.992 8.771 ( 2.635 -3.500 0.024) 4.381 8.845 ( 2.279 0.013 0.053) 2.280 8.850 ( 2.504 -0.127 -0.010) 2.507 9.915 ( 18.902 3.630 0.899) 19.269 10.259 ( 19.368 -7.426 -3.600) 21.053 11.017 ( 0.803 -2.291 6.167) 6.627 11.105 ( 5.212 -2.631 -2.155) 6.224 11.413 ( 4.116 7.381 -0.192) 8.453 11.711 ( 5.373 -0.408 -4.454) 6.991 12.411 ( -9.584 -3.169 4.432) 11.025 12.499 ( -10.136 -3.307 -4.797) 11.691 ======================= Grid point 173 (54/75) ======================= q-point: ( 0.33 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.365 ( 4.974 -0.221 5.453) 7.384 1.477 ( 9.138 -6.086 7.316) 13.194 1.554 ( 6.429 -5.810 0.337) 8.672 1.596 ( 8.903 -1.148 -6.143) 10.877 2.062 ( 5.980 -7.916 1.864) 10.095 2.108 ( 6.846 -4.649 -1.770) 8.463 2.263 ( -4.837 1.961 -2.242) 5.680 2.403 ( -0.574 2.612 0.045) 2.675 2.607 ( 15.979 3.246 1.053) 16.340 2.647 ( 2.331 3.589 0.430) 4.302 2.749 ( 1.640 3.025 0.344) 3.458 2.806 ( -2.103 3.035 -2.085) 4.241 2.854 ( -3.538 1.663 -1.536) 4.201 2.897 ( 10.249 -1.035 1.371) 10.392 2.957 ( 1.313 -2.289 -2.209) 3.442 3.007 ( 0.499 -4.788 -0.257) 4.821 3.175 ( -2.200 -3.365 1.460) 4.277 3.404 ( 0.957 -5.290 -0.496) 5.399 3.460 ( -6.010 6.511 -0.164) 8.862 3.700 ( -6.955 2.848 -0.838) 7.562 3.842 ( -1.749 -4.558 -1.135) 5.012 4.025 ( -8.253 -5.479 0.234) 9.909 4.127 ( -1.412 3.966 2.253) 4.775 4.154 ( 1.090 1.082 -0.320) 1.569 4.415 ( -11.423 -0.513 1.967) 11.603 4.502 ( -7.044 0.441 -0.709) 7.093 5.780 ( 8.287 0.876 0.723) 8.364 5.799 ( 7.428 0.898 -0.672) 7.512 6.059 ( -4.691 -0.059 0.091) 4.692 6.078 ( -4.026 -0.522 -0.261) 4.068 8.690 ( 1.847 -0.045 0.036) 1.848 8.864 ( 3.155 -3.119 -0.010) 4.436 8.884 ( 1.906 -0.567 0.106) 1.992 8.893 ( 2.024 -0.092 -0.037) 2.027 10.198 ( 15.174 1.868 0.384) 15.293 10.598 ( 10.694 -5.576 -1.303) 12.130 11.050 ( 1.025 -1.410 5.647) 5.910 11.157 ( -1.203 -1.409 -5.116) 5.441 11.514 ( 14.170 7.063 4.224) 16.387 11.747 ( 1.048 4.828 -3.993) 6.352 12.252 ( -12.820 -4.163 2.516) 13.712 12.364 ( -8.365 -5.440 -3.708) 10.645 ======================= Grid point 174 (55/75) ======================= q-point: ( 0.44 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.381 ( -0.403 1.151 2.425) 2.714 1.652 ( 3.869 -3.744 2.760) 6.050 1.711 ( 4.997 -0.898 0.518) 5.103 1.736 ( 4.274 -2.108 5.480) 7.262 2.134 ( -3.602 1.194 -6.988) 7.952 2.188 ( -1.811 -1.437 -1.981) 3.044 2.251 ( 4.443 -3.964 0.975) 6.034 2.406 ( 4.011 1.939 0.333) 4.467 2.546 ( -5.552 0.803 4.958) 7.487 2.646 ( -1.677 -0.179 -5.077) 5.349 2.710 ( -0.665 2.491 -1.203) 2.845 2.771 ( 1.438 2.913 -1.790) 3.709 2.947 ( 1.331 -0.452 1.230) 1.868 2.980 ( 1.884 -3.238 -0.530) 3.784 3.103 ( 15.246 1.590 2.371) 15.511 3.155 ( -0.797 -0.363 1.047) 1.365 3.225 ( 1.560 3.773 -0.860) 4.172 3.299 ( 2.906 -0.042 0.681) 2.985 3.410 ( -8.679 -2.323 -2.412) 9.303 3.579 ( -2.487 -2.646 0.473) 3.662 3.838 ( -2.377 -0.743 2.423) 3.475 3.926 ( -5.744 -3.252 -1.716) 6.820 4.095 ( 2.908 1.408 -0.143) 3.234 4.212 ( -4.781 0.366 1.221) 4.948 4.245 ( 1.083 -0.465 -1.445) 1.865 4.388 ( -4.726 1.450 0.762) 5.001 5.887 ( 4.945 1.420 0.240) 5.150 5.914 ( 6.409 1.170 -0.256) 6.520 5.980 ( -4.314 -0.950 0.133) 4.420 6.007 ( -4.880 -1.062 -0.293) 5.003 8.722 ( 1.085 -0.221 0.052) 1.108 8.904 ( 0.776 0.050 -0.008) 0.778 8.920 ( 0.764 -0.027 -0.002) 0.764 8.942 ( 1.420 -1.677 0.070) 2.198 10.391 ( 6.420 0.288 0.033) 6.427 10.760 ( 3.170 -2.131 -0.120) 3.821 11.087 ( 1.928 -0.631 2.084) 2.908 11.129 ( -2.220 -0.044 -2.402) 3.272 11.644 ( 0.867 2.876 2.967) 4.222 11.757 ( 11.644 5.751 -0.340) 12.991 12.047 ( -13.459 -4.490 -0.099) 14.189 12.319 ( -2.217 -2.695 -2.660) 4.388 ======================= Grid point 180 (56/75) ======================= q-point: ( 0.11 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.110 ( 16.264 0.000 12.363) 20.429 1.169 ( 12.157 0.000 12.017) 17.094 1.334 ( 7.198 0.000 -6.084) 9.424 1.349 ( 12.805 0.000 -13.010) 18.254 1.774 ( 13.956 0.000 9.349) 16.799 1.919 ( 6.171 0.000 -5.321) 8.148 2.176 ( 17.303 0.000 6.934) 18.641 2.280 ( 23.379 0.000 -3.072) 23.580 2.368 ( 5.243 0.000 0.277) 5.250 2.426 ( 0.735 0.000 -6.379) 6.421 2.890 ( -0.475 -0.000 0.118) 0.489 2.898 ( -3.705 -0.000 4.387) 5.742 2.919 ( -3.760 -0.000 -2.643) 4.596 2.974 ( -10.813 -0.000 -2.513) 11.101 3.021 ( -5.838 -0.000 -0.529) 5.862 3.027 ( -4.658 -0.000 -2.864) 5.468 3.213 ( -4.527 -0.000 0.809) 4.598 3.234 ( -1.929 -0.000 -1.416) 2.393 3.666 ( -1.863 -0.000 5.468) 5.777 3.776 ( -1.870 -0.000 -5.955) 6.242 3.954 ( -4.060 -0.000 0.069) 4.061 3.959 ( -2.288 -0.000 -0.345) 2.314 4.220 ( -3.625 -0.000 6.408) 7.363 4.290 ( -7.338 -0.000 -1.404) 7.471 4.589 ( -11.002 -0.000 4.181) 11.769 4.640 ( -11.472 -0.000 -1.821) 11.616 5.636 ( 9.601 0.000 0.462) 9.612 5.644 ( 10.607 0.000 -0.338) 10.612 6.137 ( -3.551 -0.000 0.379) 3.571 6.146 ( -3.566 -0.000 -0.510) 3.602 8.704 ( 1.414 0.000 0.208) 1.429 8.707 ( 1.388 0.000 -0.135) 1.395 8.846 ( 2.346 0.000 0.100) 2.348 8.848 ( 2.497 0.000 -0.048) 2.498 10.003 ( 19.854 0.000 4.865) 20.441 10.120 ( 18.606 0.000 -7.897) 20.213 10.990 ( 1.974 0.000 6.264) 6.568 11.080 ( 5.636 0.000 -3.473) 6.620 11.519 ( 3.494 0.000 6.743) 7.594 11.690 ( 9.494 0.000 -11.768) 15.120 12.378 ( -9.770 -0.000 4.331) 10.687 12.465 ( -10.601 -0.000 -4.704) 11.597 ======================= Grid point 181 (57/75) ======================= q-point: ( 0.22 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.383 ( 10.589 -1.050 7.748) 13.163 1.399 ( 13.915 0.623 8.645) 16.394 1.468 ( 7.058 -2.188 -0.863) 7.440 1.581 ( 11.629 -0.695 -8.673) 14.524 1.933 ( 3.990 -3.620 4.127) 6.787 2.030 ( 5.186 -2.237 -5.135) 7.634 2.303 ( 0.067 1.254 4.625) 4.793 2.426 ( 0.455 0.267 -4.570) 4.601 2.664 ( 11.812 2.078 1.661) 12.108 2.702 ( 4.504 1.362 -0.515) 4.733 2.770 ( 1.009 -0.337 0.618) 1.231 2.796 ( 7.511 -1.774 -0.218) 7.721 2.887 ( -0.472 0.903 -0.674) 1.222 2.898 ( -2.656 1.096 -0.437) 2.906 2.923 ( 2.491 -1.034 -2.473) 3.659 2.955 ( -4.628 -1.821 -1.712) 5.259 3.169 ( 2.017 3.034 1.628) 3.991 3.289 ( 2.472 -5.314 -1.396) 6.025 3.583 ( -5.630 4.809 2.249) 7.738 3.721 ( -11.466 -2.728 -2.444) 12.037 3.800 ( -1.976 2.662 -0.712) 3.390 3.902 ( -8.344 -5.551 -0.583) 10.039 4.171 ( 0.122 1.677 2.509) 3.020 4.201 ( -2.486 0.869 0.835) 2.763 4.425 ( -7.961 1.741 1.338) 8.258 4.482 ( -7.145 -2.148 0.134) 7.462 5.793 ( 8.136 0.356 1.007) 8.206 5.812 ( 8.309 0.359 -0.916) 8.367 6.061 ( -4.843 0.145 0.298) 4.855 6.072 ( -4.603 -0.136 -0.479) 4.630 8.715 ( 2.666 2.434 0.046) 3.610 8.783 ( 3.246 -3.968 0.044) 5.127 8.885 ( 1.940 0.199 0.071) 1.951 8.890 ( 1.984 -0.188 -0.043) 1.993 10.276 ( 14.810 5.383 1.379) 15.818 10.450 ( 11.921 -7.609 -2.365) 14.338 11.028 ( 2.065 -0.575 5.941) 6.316 11.136 ( 0.500 -0.532 -5.593) 5.641 11.634 ( 10.812 3.506 9.623) 14.893 11.833 ( 4.589 2.781 -8.610) 10.145 12.203 ( -9.632 -0.470 0.780) 9.675 12.269 ( -10.382 -3.408 -3.529) 11.483 ======================= Grid point 182 (58/75) ======================= q-point: ( 0.33 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.467 ( 2.064 6.175 2.178) 6.865 1.582 ( 7.263 -2.398 3.344) 8.348 1.668 ( 10.919 -1.521 5.950) 12.527 1.757 ( 7.177 2.260 -2.850) 8.046 2.055 ( 2.905 -8.642 3.529) 9.776 2.141 ( 1.975 -4.223 -4.608) 6.555 2.245 ( -1.040 5.371 -2.639) 6.074 2.448 ( 2.123 1.627 -0.214) 2.683 2.530 ( -8.421 -1.771 2.661) 9.007 2.612 ( -4.647 -2.829 -4.336) 6.957 2.748 ( -5.615 1.308 -1.185) 5.886 2.810 ( -5.261 0.115 -1.317) 5.425 2.913 ( 0.694 -2.042 -0.124) 2.160 2.935 ( 1.677 -0.813 0.593) 1.956 3.140 ( 17.326 1.893 3.433) 17.764 3.186 ( 3.390 2.851 0.479) 4.456 3.250 ( 16.555 0.148 0.460) 16.562 3.355 ( -7.717 0.166 -0.357) 7.727 3.371 ( -7.240 1.555 -2.032) 7.679 3.506 ( -6.682 -3.789 -0.295) 7.687 3.823 ( 1.898 -0.636 0.699) 2.120 3.860 ( 0.852 -2.754 -1.293) 3.160 4.144 ( -0.488 2.480 1.044) 2.735 4.205 ( 2.277 -0.887 1.335) 2.785 4.269 ( -6.044 2.781 -1.177) 6.756 4.390 ( -5.706 -1.313 0.655) 5.891 5.915 ( 5.797 1.125 0.744) 5.952 5.935 ( 5.792 0.922 -0.648) 5.901 5.967 ( -4.782 -0.278 0.084) 4.790 5.988 ( -5.141 -0.774 -0.338) 5.210 8.744 ( 2.777 2.261 0.053) 3.581 8.886 ( 3.197 -3.565 0.060) 4.789 8.907 ( 0.728 0.221 -0.002) 0.761 8.918 ( 0.742 -0.176 0.005) 0.763 10.433 ( 7.262 3.794 0.137) 8.195 10.673 ( 5.154 -5.835 -0.307) 7.791 11.077 ( 2.752 -0.328 2.662) 3.843 11.129 ( -1.174 0.044 -2.912) 3.140 11.702 ( -4.668 2.750 2.484) 5.960 11.809 ( -3.479 -1.318 2.483) 4.473 12.044 ( 0.029 4.102 -0.995) 4.221 12.271 ( 4.304 -2.066 -4.372) 6.474 ======================= Grid point 183 (59/75) ======================= q-point: (-0.56 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.429 ( 1.855 5.362 1.614) 5.899 1.696 ( 2.779 0.017 1.824) 3.324 1.751 ( -2.995 3.981 -1.478) 5.196 1.806 ( 2.800 3.822 9.692) 10.788 2.161 ( 4.052 1.809 -6.520) 7.887 2.164 ( 1.578 -2.451 -2.145) 3.619 2.262 ( 1.313 -2.321 -0.523) 2.717 2.370 ( -5.887 -1.298 1.329) 6.173 2.519 ( 0.526 -0.884 4.061) 4.189 2.606 ( -0.850 -3.778 -3.296) 5.085 2.655 ( -5.351 -2.617 -3.091) 6.710 2.722 ( -3.975 -1.845 -1.349) 4.585 2.946 ( -3.993 -0.688 1.313) 4.259 2.985 ( 0.000 -3.895 -0.656) 3.950 3.085 ( -8.112 0.457 2.721) 8.569 3.135 ( -7.096 -1.082 -2.465) 7.589 3.231 ( 4.108 4.419 1.421) 6.198 3.340 ( -1.166 2.868 3.212) 4.461 3.460 ( 7.815 2.426 -4.156) 9.178 3.581 ( 4.401 -2.780 0.455) 5.226 3.866 ( 3.485 2.365 2.715) 5.011 3.978 ( 10.369 1.553 -1.430) 10.581 4.110 ( -5.017 2.648 -0.504) 5.695 4.209 ( 8.104 0.257 0.366) 8.116 4.255 ( -2.029 0.021 -0.612) 2.119 4.339 ( 1.352 -3.023 0.559) 3.358 5.864 ( -5.507 -0.713 0.125) 5.554 5.890 ( -6.613 -1.109 -0.243) 6.710 6.004 ( 4.584 1.278 0.326) 4.770 6.029 ( 4.715 0.971 -0.392) 4.830 8.753 ( 0.730 2.660 0.058) 2.759 8.905 ( -0.740 0.128 -0.006) 0.751 8.919 ( -0.768 -0.107 -0.016) 0.775 8.949 ( 0.650 -1.087 0.079) 1.269 10.422 ( -5.160 3.286 0.009) 6.117 10.750 ( -2.019 -3.065 -0.012) 3.670 11.101 ( -1.205 0.718 1.397) 1.980 11.131 ( 3.150 0.171 -1.786) 3.625 11.587 ( -7.557 -2.599 3.235) 8.621 11.646 ( -11.163 -4.185 -2.108) 12.107 12.169 ( 14.440 6.259 3.315) 16.084 12.381 ( 7.781 3.106 -4.450) 9.487 ======================= Grid point 184 (60/75) ======================= q-point: (-0.44 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.421 ( 1.593 5.035 3.263) 6.208 1.605 ( -6.371 5.495 0.667) 8.439 1.659 ( -4.378 5.198 -2.280) 7.168 1.697 ( -5.186 8.030 5.312) 10.936 2.182 ( -5.800 2.659 3.321) 7.193 2.221 ( -1.594 5.960 -1.079) 6.263 2.254 ( 2.739 1.430 -5.678) 6.464 2.311 ( 3.284 -5.667 -0.265) 6.555 2.524 ( -8.451 -4.954 0.454) 9.806 2.565 ( -8.647 -4.399 -1.394) 9.801 2.656 ( -2.996 -5.620 0.745) 6.412 2.710 ( -0.622 -4.249 -0.938) 4.396 2.809 ( -1.308 -2.465 -0.222) 2.800 2.922 ( -4.596 0.519 0.554) 4.658 3.031 ( 2.028 3.903 0.016) 4.399 3.126 ( -3.878 5.429 0.502) 6.691 3.266 ( 4.807 4.372 1.375) 6.642 3.320 ( 5.781 -4.709 -1.251) 7.561 3.507 ( 0.876 3.570 -1.614) 4.015 3.656 ( 2.394 -1.084 -0.807) 2.749 3.929 ( 4.224 2.645 1.398) 5.176 4.013 ( -3.535 -3.720 0.402) 5.147 4.077 ( -2.630 -0.769 -0.982) 2.911 4.223 ( 7.709 5.965 -0.010) 9.747 4.411 ( 8.046 -2.000 4.153) 9.273 4.479 ( 12.531 -0.765 -2.996) 12.907 5.761 ( -8.188 -0.951 0.405) 8.253 5.777 ( -6.383 -1.165 -0.453) 6.504 6.068 ( 4.024 0.863 0.061) 4.116 6.093 ( 3.556 0.846 -0.172) 3.659 8.718 ( -1.193 2.607 0.044) 2.867 8.880 ( -1.877 0.154 -0.010) 1.884 8.894 ( -2.000 -0.019 -0.040) 2.001 8.927 ( -2.487 1.590 0.096) 2.954 10.201 ( -15.034 2.072 0.223) 15.178 10.645 ( -12.345 -1.210 -0.936) 12.439 11.079 ( -0.165 1.266 5.562) 5.707 11.187 ( 3.775 1.222 -4.934) 6.331 11.402 ( -11.853 -2.780 1.040) 12.219 11.648 ( 1.099 -4.780 -0.961) 4.998 12.358 ( 12.879 5.764 4.179) 14.716 12.484 ( 9.249 6.049 -4.665) 11.996 ======================= Grid point 185 (61/75) ======================= q-point: (-0.33 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.315 ( -5.831 8.318 8.814) 13.449 1.400 ( -8.052 10.514 7.998) 15.471 1.494 ( -5.582 5.295 -8.398) 11.389 1.529 ( -4.714 8.629 -5.101) 11.077 2.004 ( -7.922 6.806 2.456) 10.729 2.026 ( -8.467 6.418 0.409) 10.632 2.237 ( -16.766 1.660 2.344) 17.010 2.324 ( -3.691 1.479 3.026) 4.996 2.411 ( 1.340 -2.013 -0.969) 2.605 2.453 ( -6.204 2.159 -3.263) 7.335 2.672 ( -1.800 -8.019 -0.360) 8.227 2.711 ( -2.816 -6.672 -3.806) 8.181 2.903 ( 6.357 -2.066 -0.607) 6.712 2.947 ( 5.703 -1.215 0.410) 5.846 3.059 ( 6.702 2.535 -0.742) 7.204 3.079 ( 3.128 2.685 -0.904) 4.220 3.292 ( 3.901 6.275 1.659) 7.572 3.454 ( 0.649 4.302 -0.481) 4.377 3.484 ( 3.569 -4.572 -0.119) 5.801 3.703 ( -0.129 -3.903 -2.182) 4.473 3.885 ( -3.261 0.830 -1.340) 3.622 3.988 ( -5.920 -2.425 -0.530) 6.420 4.124 ( 4.596 -6.137 2.949) 8.214 4.321 ( 7.148 3.663 0.348) 8.040 4.576 ( 9.595 -1.597 3.249) 10.255 4.734 ( 15.162 2.384 -1.754) 15.448 5.600 ( -10.404 -0.641 -0.105) 10.424 5.662 ( -7.531 0.105 0.040) 7.532 6.132 ( 3.371 -0.066 0.120) 3.374 6.143 ( 2.816 0.256 -0.206) 2.835 8.676 ( -0.696 1.395 0.015) 1.560 8.832 ( -3.084 1.668 -0.077) 3.507 8.851 ( -2.699 0.813 0.150) 2.822 8.853 ( -2.625 0.439 -0.041) 2.662 9.887 ( -17.242 0.724 0.357) 17.261 10.339 ( -21.910 -0.052 -2.149) 22.015 11.059 ( -0.803 1.523 7.553) 7.746 11.200 ( -1.275 6.374 -0.070) 6.500 11.299 ( 0.410 -3.030 -5.785) 6.543 11.694 ( -0.961 -1.825 -0.719) 2.185 12.501 ( 9.342 5.304 4.711) 11.731 12.594 ( 9.273 5.616 -4.989) 11.934 ======================= Grid point 186 (62/75) ======================= q-point: (-0.22 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.096 ( -6.122 11.798 12.486) 18.237 1.130 ( -8.121 11.399 12.809) 18.972 1.326 ( -4.540 9.385 -12.366) 16.175 1.355 ( -4.689 8.594 -10.902) 14.652 1.671 ( -13.735 13.558 15.712) 24.886 1.866 ( -4.029 4.382 1.455) 6.128 2.001 ( -9.889 3.304 -1.537) 10.539 2.047 ( -10.045 5.638 -10.230) 15.406 2.398 ( 0.143 3.861 1.192) 4.043 2.447 ( 0.776 1.016 -1.069) 1.667 2.765 ( 0.841 -10.622 0.697) 10.678 2.775 ( 0.417 -7.443 -1.024) 7.525 2.983 ( 2.591 3.517 -0.170) 4.371 3.063 ( 2.528 0.865 -2.686) 3.789 3.159 ( 9.457 -4.750 -0.724) 10.607 3.199 ( 5.811 1.311 1.413) 6.122 3.287 ( 2.980 4.883 -2.429) 6.215 3.405 ( -0.423 3.271 -0.882) 3.414 3.599 ( 2.766 -4.693 4.433) 7.023 3.734 ( 0.263 -2.975 -5.071) 5.885 3.840 ( -3.934 -5.280 1.378) 6.727 3.912 ( -5.365 -2.693 -2.383) 6.459 4.263 ( 4.636 -3.526 5.754) 8.188 4.403 ( 3.602 -1.537 -0.529) 3.951 4.794 ( 12.893 -0.837 0.699) 12.939 4.951 ( 11.209 2.552 -0.040) 11.496 5.410 ( -10.348 0.077 -0.111) 10.349 5.503 ( -8.945 1.719 -0.193) 9.110 6.182 ( 1.870 -0.242 0.337) 1.915 6.188 ( 1.846 -0.428 -0.360) 1.929 8.672 ( 1.044 0.221 0.008) 1.068 8.750 ( -2.960 1.937 -0.005) 3.538 8.809 ( -1.626 0.177 0.054) 1.637 8.812 ( -1.687 0.185 -0.044) 1.698 9.608 ( -11.137 1.452 0.209) 11.233 9.895 ( -24.162 2.998 -2.623) 24.488 11.008 ( -2.708 2.240 7.278) 8.082 11.093 ( -0.768 8.316 -1.912) 8.567 11.398 ( 6.281 -1.467 -3.623) 7.398 11.639 ( -4.904 1.618 -0.709) 5.213 12.586 ( 5.390 4.180 4.855) 8.373 12.681 ( 5.536 4.149 -4.997) 8.534 ======================= Grid point 187 (63/75) ======================= q-point: (-0.11 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.905 ( 0.000 13.328 15.017) 20.078 0.908 ( 0.000 11.986 16.485) 20.382 1.182 ( 0.000 9.878 -14.702) 17.713 1.203 ( 0.000 8.438 -14.487) 16.766 1.395 ( 0.000 10.756 26.907) 28.978 1.814 ( 0.000 3.228 4.512) 5.548 1.815 ( 0.000 2.795 -13.772) 14.053 1.936 ( 0.000 4.431 -11.075) 11.928 2.356 ( 0.000 3.646 4.904) 6.111 2.438 ( 0.000 1.624 -2.244) 2.770 2.842 ( -0.000 -4.685 2.479) 5.301 2.884 ( -0.000 -8.345 -2.118) 8.610 2.976 ( 0.000 1.799 3.022) 3.517 3.064 ( -0.000 -0.098 -5.491) 5.492 3.209 ( 0.000 3.967 1.461) 4.227 3.262 ( 0.000 6.785 -3.775) 7.765 3.375 ( -0.000 -4.577 -0.547) 4.610 3.376 ( -0.000 -4.569 -1.044) 4.687 3.650 ( -0.000 -1.382 6.766) 6.906 3.773 ( -0.000 -0.696 -5.932) 5.973 3.869 ( -0.000 -8.473 1.081) 8.542 3.889 ( -0.000 -4.464 -1.400) 4.678 4.328 ( -0.000 -0.556 10.111) 10.127 4.482 ( -0.000 -4.507 -5.904) 7.428 5.005 ( -0.000 -0.756 0.724) 1.047 5.015 ( -0.000 -0.864 -0.310) 0.917 5.291 ( 0.000 2.487 3.401) 4.213 5.355 ( 0.000 2.414 -3.501) 4.252 6.202 ( -0.000 -0.280 0.420) 0.505 6.210 ( -0.000 -0.418 -0.421) 0.594 8.694 ( 0.000 0.492 0.237) 0.546 8.699 ( 0.000 0.450 -0.217) 0.499 8.791 ( 0.000 0.198 0.168) 0.259 8.794 ( 0.000 0.172 -0.184) 0.252 9.525 ( 0.000 3.966 0.118) 3.967 9.534 ( 0.000 4.522 -0.995) 4.630 10.945 ( 0.000 3.436 4.329) 5.527 11.002 ( 0.000 7.693 -2.182) 7.997 11.515 ( 0.000 0.279 -0.056) 0.284 11.528 ( -0.000 -0.230 -1.218) 1.240 12.600 ( 0.000 2.888 5.037) 5.806 12.696 ( 0.000 2.835 -5.100) 5.835 ======================= Grid point 190 (64/75) ======================= q-point: ( 0.22 0.22 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.535 ( 6.417 0.000 4.749) 7.984 1.567 ( 5.803 0.000 0.503) 5.824 1.696 ( 15.369 0.000 4.252) 15.946 1.757 ( 8.584 0.000 -1.945) 8.802 1.942 ( 0.185 0.000 6.437) 6.439 2.077 ( 1.694 0.000 -6.948) 7.152 2.338 ( 2.650 0.000 3.339) 4.263 2.438 ( 0.413 0.000 -6.905) 6.917 2.524 ( -9.303 -0.000 1.813) 9.478 2.565 ( -6.494 -0.000 -2.872) 7.101 2.771 ( -8.057 -0.000 -0.292) 8.062 2.787 ( -7.925 -0.000 -1.309) 8.032 2.907 ( 1.176 0.000 0.783) 1.413 2.918 ( 1.654 0.000 -0.618) 1.766 3.164 ( 16.843 0.000 4.500) 17.433 3.218 ( 11.858 0.000 -1.005) 11.900 3.272 ( 11.337 0.000 2.440) 11.597 3.315 ( 0.589 0.000 -2.131) 2.211 3.437 ( -9.966 -0.000 -0.857) 10.003 3.438 ( -13.319 -0.000 -1.234) 13.376 3.816 ( 3.121 0.000 0.074) 3.121 3.829 ( 4.442 0.000 -1.199) 4.601 4.177 ( 0.083 0.000 2.016) 2.018 4.189 ( 0.212 0.000 0.439) 0.488 4.336 ( -6.344 -0.000 0.207) 6.348 4.341 ( -5.252 -0.000 -0.116) 5.253 5.927 ( 6.499 0.000 1.069) 6.586 5.947 ( 6.374 0.000 -1.037) 6.458 5.967 ( -5.743 -0.000 0.442) 5.760 5.977 ( -5.650 -0.000 -0.622) 5.684 8.806 ( 3.656 0.000 0.220) 3.662 8.809 ( 3.633 0.000 -0.108) 3.634 8.913 ( 0.827 0.000 0.012) 0.827 8.913 ( 0.660 0.000 -0.004) 0.660 10.525 ( 8.020 0.000 1.681) 8.194 10.558 ( 5.669 0.000 -1.882) 5.973 11.074 ( 3.116 0.000 2.889) 4.249 11.130 ( -0.715 -0.000 -3.114) 3.195 11.756 ( -3.578 -0.000 2.923) 4.620 11.761 ( -12.256 -0.000 1.661) 12.368 12.111 ( 2.117 0.000 3.969) 4.499 12.241 ( 9.404 0.000 -9.112) 13.095 ======================= Grid point 191 (65/75) ======================= q-point: ( 0.33 0.22 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.561 ( 1.621 6.001 1.433) 6.379 1.671 ( 4.224 -2.168 -0.344) 4.760 1.863 ( 0.422 6.477 2.209) 6.857 1.884 ( 8.924 3.845 7.025) 11.991 2.028 ( 5.806 -8.542 2.115) 10.543 2.109 ( 0.764 -5.184 -4.588) 6.965 2.329 ( 0.368 5.706 -2.405) 6.204 2.373 ( -4.178 1.288 0.426) 4.393 2.509 ( -0.112 -0.321 1.368) 1.410 2.529 ( 0.207 -3.003 -1.336) 3.293 2.612 ( -8.811 -1.212 -3.767) 9.659 2.660 ( -5.375 -3.998 -3.194) 7.421 2.913 ( -2.305 -1.184 0.331) 2.613 2.924 ( -4.966 -1.288 0.759) 5.186 3.099 ( -9.526 0.437 1.847) 9.714 3.131 ( -8.111 0.095 -1.427) 8.236 3.335 ( 6.058 4.749 3.552) 8.478 3.390 ( 3.821 1.503 4.589) 6.158 3.490 ( 5.334 -3.376 -0.531) 6.335 3.503 ( 5.313 -0.033 -6.614) 8.484 3.922 ( 5.872 2.342 2.593) 6.833 3.988 ( 9.762 -0.425 -1.654) 9.910 4.173 ( -1.679 2.582 1.756) 3.545 4.227 ( 3.402 1.622 -0.247) 3.777 4.241 ( 4.315 -1.100 -0.826) 4.529 4.277 ( -3.841 -2.898 -0.264) 4.818 5.857 ( -6.261 -0.017 0.312) 6.269 5.871 ( -6.562 -0.605 -0.464) 6.606 6.026 ( 4.886 0.691 0.656) 4.978 6.043 ( 4.607 0.336 -0.684) 4.670 8.823 ( 1.933 3.894 0.063) 4.348 8.898 ( 1.410 -2.766 0.014) 3.105 8.912 ( -0.250 -0.315 0.124) 0.421 8.916 ( -0.634 -0.199 -0.080) 0.669 10.519 ( -3.818 5.902 0.035) 7.029 10.649 ( -2.410 -6.187 -0.023) 6.640 11.113 ( -0.827 0.339 0.940) 1.297 11.135 ( 3.656 0.103 -1.348) 3.898 11.548 ( -9.871 -0.963 2.635) 10.262 11.591 ( -10.134 -1.307 -1.829) 10.381 12.268 ( 13.099 2.770 7.101) 15.155 12.432 ( 11.206 1.487 -7.905) 13.794 ======================= Grid point 192 (66/75) ======================= q-point: (-0.56 0.22 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.548 ( 4.184 6.504 1.457) 7.870 1.727 ( -0.659 1.860 -0.118) 1.976 1.736 ( -3.410 6.479 -1.887) 7.561 1.882 ( -2.044 9.102 7.436) 11.930 2.144 ( -1.498 -7.844 0.398) 7.995 2.244 ( -0.349 2.762 3.913) 4.802 2.272 ( 8.453 -1.269 -3.365) 9.187 2.341 ( -2.066 4.416 -3.601) 6.061 2.417 ( -7.035 -4.670 1.445) 8.566 2.475 ( -9.445 -4.414 -4.926) 11.531 2.557 ( -1.937 -1.927 0.570) 2.791 2.654 ( -4.427 -1.904 -0.103) 4.820 2.766 ( -5.208 -1.426 0.169) 5.402 2.893 ( -0.285 -4.114 -1.108) 4.270 3.070 ( 3.170 -0.538 3.818) 4.991 3.139 ( 4.567 -0.988 -2.539) 5.318 3.338 ( -2.849 5.881 0.782) 6.581 3.389 ( 6.165 5.802 1.830) 8.661 3.536 ( 0.490 -0.346 -3.990) 4.034 3.634 ( 4.238 -2.680 0.188) 5.018 3.911 ( -1.902 0.071 1.674) 2.535 4.034 ( -5.219 -1.005 0.270) 5.322 4.064 ( -4.335 3.271 -1.372) 5.602 4.284 ( 1.121 -3.346 0.952) 3.655 4.380 ( 12.739 2.507 1.444) 13.064 4.475 ( 16.429 -0.262 -1.505) 16.500 5.744 ( -7.517 -0.569 0.247) 7.543 5.755 ( -6.397 -0.881 -0.400) 6.470 6.090 ( 3.517 1.122 0.143) 3.695 6.108 ( 3.263 0.546 -0.186) 3.313 8.789 ( -0.906 4.109 0.050) 4.208 8.883 ( -1.779 0.183 0.015) 1.789 8.893 ( -1.906 -0.086 -0.063) 1.909 8.930 ( -1.708 -1.374 0.097) 2.194 10.278 ( -15.094 5.333 0.250) 16.010 10.561 ( -14.706 -6.316 -0.701) 16.020 11.100 ( -0.079 0.747 5.564) 5.614 11.203 ( 4.408 0.496 -5.232) 6.859 11.401 ( -5.022 2.021 0.421) 5.430 11.553 ( 1.071 -4.494 -0.172) 4.623 12.466 ( 12.354 4.196 5.941) 14.336 12.596 ( 10.317 4.325 -6.226) 12.803 ======================= Grid point 193 (67/75) ======================= q-point: (-0.44 0.22 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.505 ( -2.188 10.003 5.657) 11.698 1.598 ( -1.015 7.613 -2.002) 7.937 1.643 ( -4.528 8.763 -0.357) 9.870 1.722 ( -2.367 10.287 -1.270) 10.632 2.066 ( -7.022 0.479 1.483) 7.193 2.171 ( -7.601 4.572 -0.296) 8.875 2.257 ( -10.981 0.756 3.482) 11.544 2.341 ( -3.072 -5.076 1.466) 6.111 2.367 ( 2.375 0.865 1.971) 3.205 2.438 ( 3.049 -1.104 -0.895) 3.364 2.518 ( -4.431 -6.446 -1.396) 7.946 2.601 ( -1.700 -3.684 -5.555) 6.879 2.880 ( 9.187 -3.954 0.121) 10.002 2.917 ( 0.580 1.978 -0.447) 2.109 3.126 ( 3.742 2.628 1.279) 4.748 3.156 ( 1.138 4.911 -1.398) 5.231 3.358 ( 5.911 -3.735 -0.699) 7.027 3.429 ( 4.045 5.421 2.536) 7.224 3.535 ( -0.443 0.616 -3.333) 3.418 3.658 ( -0.902 0.484 -1.053) 1.469 3.880 ( -6.905 -2.488 0.108) 7.341 3.934 ( -7.526 -2.933 -1.837) 8.284 4.020 ( 4.265 -1.859 1.892) 5.023 4.329 ( -0.596 -3.750 1.363) 4.034 4.584 ( 13.154 3.154 1.137) 13.575 4.763 ( 14.802 0.276 -0.727) 14.823 5.595 ( -9.066 0.198 -0.172) 9.070 5.655 ( -6.282 -0.750 -0.015) 6.327 6.137 ( 2.741 0.545 0.021) 2.794 6.152 ( 2.280 0.464 -0.042) 2.327 8.724 ( -1.563 3.138 0.024) 3.506 8.845 ( -2.171 0.279 -0.042) 2.189 8.854 ( -2.290 0.056 -0.025) 2.291 8.877 ( -4.235 0.364 0.094) 4.252 9.934 ( -16.559 3.651 0.234) 16.958 10.278 ( -22.182 -5.082 -1.143) 22.785 11.085 ( -0.777 1.065 9.664) 9.754 11.276 ( 2.501 0.205 -8.564) 8.925 11.339 ( 3.889 6.525 -0.025) 7.596 11.641 ( 2.453 -3.304 0.028) 4.115 12.613 ( 9.196 5.172 5.172) 11.751 12.714 ( 8.536 5.615 -5.354) 11.535 ======================= Grid point 194 (68/75) ======================= q-point: (-0.33 0.22 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.324 ( -3.724 11.542 10.531) 16.062 1.415 ( -5.064 14.455 7.770) 17.175 1.506 ( -1.583 8.671 -8.977) 12.581 1.574 ( -1.976 11.837 -8.101) 14.479 1.946 ( -6.749 7.703 6.004) 11.871 1.962 ( -3.417 7.088 2.879) 8.378 2.068 ( -6.167 3.472 -0.639) 7.106 2.171 ( -10.432 4.835 -2.388) 11.744 2.462 ( 3.240 1.024 2.001) 3.943 2.471 ( 0.126 0.383 1.088) 1.161 2.537 ( -1.529 -10.912 2.360) 11.269 2.641 ( 0.783 -2.478 -9.026) 9.392 2.986 ( 6.670 -4.515 0.169) 8.056 3.045 ( 5.016 -0.030 -0.473) 5.038 3.159 ( 3.157 2.595 -1.434) 4.331 3.188 ( 4.840 -0.060 -0.922) 4.927 3.399 ( -0.484 5.501 3.510) 6.544 3.498 ( 0.797 1.041 -2.333) 2.677 3.505 ( 3.020 -0.815 0.851) 3.242 3.668 ( 1.048 -3.026 -4.212) 5.291 3.759 ( -7.472 -2.407 2.088) 8.123 3.847 ( -6.055 -3.564 -4.310) 8.243 4.163 ( 5.467 -5.608 3.755) 8.685 4.344 ( -2.069 -4.539 0.985) 5.085 4.795 ( 12.701 1.087 0.245) 12.749 4.978 ( 8.392 0.030 0.242) 8.395 5.429 ( -7.383 1.651 -0.192) 7.568 5.532 ( -7.298 1.040 -0.146) 7.373 6.177 ( 1.758 -0.193 0.059) 1.769 6.183 ( 1.379 -0.044 -0.038) 1.380 8.689 ( 0.519 1.416 0.010) 1.508 8.782 ( -4.116 1.051 -0.007) 4.248 8.814 ( -1.619 0.273 0.035) 1.642 8.816 ( -1.572 0.212 -0.029) 1.587 9.659 ( -8.791 3.140 0.111) 9.336 9.909 ( -21.135 -1.123 -1.094) 21.193 11.051 ( -1.135 1.879 11.707) 11.911 11.250 ( -0.007 5.710 -8.058) 9.876 11.423 ( 8.932 3.831 -2.087) 9.941 11.661 ( -2.524 0.474 -0.085) 2.569 12.688 ( 5.119 5.379 4.829) 8.857 12.782 ( 5.083 5.379 -5.002) 8.933 ======================= Grid point 195 (69/75) ======================= q-point: (-0.22 0.22 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.166 ( 0.000 12.135 12.940) 17.740 1.203 ( 0.000 15.559 11.701) 19.468 1.391 ( 0.000 9.811 -11.362) 15.012 1.426 ( 0.000 12.428 -11.241) 16.757 1.715 ( 0.000 17.910 15.877) 23.935 1.895 ( 0.000 4.535 3.598) 5.789 1.936 ( 0.000 7.411 -4.063) 8.451 2.024 ( 0.000 4.142 -11.103) 11.850 2.444 ( 0.000 4.221 1.559) 4.500 2.469 ( 0.000 1.476 0.118) 1.481 2.651 ( -0.000 -12.112 2.589) 12.385 2.703 ( -0.000 -7.354 -3.852) 8.301 3.054 ( 0.000 2.903 0.065) 2.903 3.094 ( 0.000 1.557 -3.419) 3.757 3.234 ( -0.000 -3.543 1.477) 3.838 3.261 ( -0.000 -4.819 -1.684) 5.105 3.330 ( 0.000 3.279 2.662) 4.224 3.416 ( 0.000 7.508 -5.889) 9.542 3.605 ( -0.000 -2.905 6.029) 6.693 3.700 ( -0.000 -5.986 -0.565) 6.013 3.747 ( -0.000 -2.916 -2.122) 3.606 3.802 ( -0.000 -3.820 -5.091) 6.364 4.280 ( -0.000 -4.071 7.175) 8.249 4.372 ( -0.000 -6.189 -2.283) 6.596 4.992 ( -0.000 -0.485 0.290) 0.565 4.997 ( -0.000 -0.901 -0.226) 0.929 5.352 ( 0.000 3.195 2.962) 4.357 5.408 ( 0.000 2.560 -3.001) 3.944 6.196 ( -0.000 -0.267 0.222) 0.347 6.200 ( -0.000 -0.517 -0.190) 0.551 8.708 ( 0.000 0.812 0.182) 0.832 8.712 ( 0.000 0.759 -0.164) 0.776 8.796 ( 0.000 0.298 0.135) 0.328 8.799 ( 0.000 0.264 -0.149) 0.303 9.606 ( 0.000 3.393 0.206) 3.399 9.615 ( 0.000 3.109 -0.924) 3.243 11.013 ( 0.000 2.900 10.652) 11.040 11.178 ( 0.000 8.115 -7.011) 10.724 11.543 ( 0.000 1.970 -0.768) 2.115 11.548 ( 0.000 2.718 -1.323) 3.023 12.682 ( 0.000 4.923 4.910) 6.953 12.777 ( 0.000 4.825 -5.053) 6.987 ======================= Grid point 200 (70/75) ======================= q-point: (-0.67 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.640 ( 3.469 0.000 3.033) 4.608 1.711 ( 2.953 0.000 -4.406) 5.304 1.875 ( -2.644 -0.000 4.661) 5.358 1.964 ( -5.064 -0.000 -4.986) 7.107 2.046 ( 5.285 0.000 11.362) 12.531 2.226 ( 8.792 0.000 -6.045) 10.669 2.277 ( -0.936 -0.000 5.679) 5.756 2.358 ( -5.587 -0.000 -0.654) 5.626 2.403 ( -11.099 -0.000 -1.032) 11.147 2.418 ( -3.895 -0.000 -4.378) 5.859 2.576 ( -4.752 -0.000 0.976) 4.851 2.618 ( -0.801 -0.000 -3.100) 3.202 2.763 ( -0.963 -0.000 1.055) 1.429 2.806 ( -3.219 -0.000 -2.918) 4.345 3.063 ( 2.810 0.000 4.571) 5.366 3.134 ( 4.623 0.000 -2.938) 5.477 3.413 ( -0.212 -0.000 4.493) 4.498 3.489 ( 2.058 0.000 1.819) 2.746 3.531 ( 1.512 0.000 -5.069) 5.290 3.553 ( 5.881 0.000 -1.870) 6.171 3.949 ( -5.080 -0.000 2.335) 5.591 3.986 ( -6.324 -0.000 -1.845) 6.588 4.162 ( -1.596 -0.000 1.697) 2.330 4.181 ( -2.671 -0.000 -0.482) 2.714 4.431 ( 15.407 0.000 1.432) 15.474 4.462 ( 15.762 0.000 -1.754) 15.859 5.739 ( -6.713 -0.000 0.261) 6.718 5.745 ( -7.072 -0.000 -0.455) 7.087 6.105 ( 3.477 0.000 0.391) 3.499 6.113 ( 3.059 0.000 -0.407) 3.086 8.871 ( -1.226 -0.000 0.056) 1.227 8.872 ( -1.098 -0.000 -0.018) 1.098 8.890 ( -1.723 -0.000 0.215) 1.736 8.893 ( -1.736 -0.000 -0.150) 1.742 10.392 ( -15.629 -0.000 2.020) 15.759 10.434 ( -14.902 -0.000 -2.377) 15.090 11.108 ( -0.075 -0.000 5.446) 5.446 11.209 ( 4.425 0.000 -5.242) 6.860 11.454 ( -0.269 -0.000 1.317) 1.344 11.476 ( -1.166 -0.000 -1.008) 1.542 12.512 ( 12.123 0.000 6.774) 13.887 12.643 ( 10.692 0.000 -7.019) 12.790 ======================= Grid point 202 (71/75) ======================= q-point: (-0.56 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.690 ( 3.626 6.116 1.521) 7.271 1.733 ( -0.978 3.817 -0.130) 3.943 1.780 ( 0.392 6.615 -1.628) 6.823 1.905 ( -2.551 2.381 0.128) 3.492 2.051 ( -2.402 1.922 2.962) 4.271 2.188 ( -10.943 -1.145 0.614) 11.020 2.220 ( -8.611 -4.375 1.520) 9.777 2.231 ( -3.186 -5.837 2.704) 7.178 2.375 ( -5.222 2.546 3.198) 6.631 2.445 ( 1.803 1.222 -1.720) 2.776 2.478 ( 3.096 0.754 -0.907) 3.313 2.531 ( -0.349 -3.605 -4.919) 6.108 2.842 ( 8.521 1.375 -1.151) 8.708 2.911 ( 4.743 -3.133 -1.400) 5.855 3.142 ( 5.178 -0.181 5.178) 7.325 3.233 ( 5.274 1.344 -4.371) 6.980 3.359 ( -0.576 3.991 -0.118) 4.034 3.475 ( -2.349 -2.844 -1.958) 4.176 3.566 ( 4.157 4.914 0.581) 6.463 3.673 ( 2.195 -1.519 -0.648) 2.746 3.811 ( -6.912 -1.255 0.886) 7.081 3.866 ( -8.606 -3.281 -1.852) 9.395 4.072 ( -1.463 5.503 0.848) 5.757 4.208 ( -2.045 -6.945 1.134) 7.328 4.668 ( 12.922 3.925 0.942) 13.538 4.744 ( 13.410 -2.008 -0.626) 13.574 5.608 ( -7.322 1.020 -0.144) 7.394 5.633 ( -6.078 -1.292 -0.116) 6.215 6.150 ( 2.145 0.637 0.024) 2.237 6.158 ( 1.977 -0.006 0.009) 1.977 8.795 ( -2.836 3.481 0.033) 4.490 8.847 ( -2.607 -0.496 -0.053) 2.654 8.854 ( -2.176 -0.055 0.009) 2.176 8.861 ( -3.366 -1.395 0.066) 3.645 10.029 ( -17.544 5.346 0.413) 18.345 10.158 ( -20.031 -6.039 -0.925) 20.942 11.102 ( -0.469 0.482 10.115) 10.137 11.284 ( 3.756 0.325 -9.049) 9.803 11.460 ( 5.000 5.279 -0.006) 7.271 11.561 ( 4.482 -4.397 -0.142) 6.280 12.693 ( 9.083 2.188 5.619) 10.902 12.801 ( 8.136 2.404 -5.744) 10.246 ======================= Grid point 203 (72/75) ======================= q-point: (-0.44 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.571 ( -1.596 11.961 6.990) 13.946 1.679 ( -2.982 10.593 4.166) 11.767 1.694 ( 0.789 9.332 -5.697) 10.962 1.803 ( -1.417 9.504 -4.602) 10.654 1.998 ( -1.206 1.459 0.800) 2.055 2.056 ( -4.017 -1.100 2.472) 4.843 2.128 ( -5.167 -1.234 3.104) 6.153 2.199 ( -5.758 -0.189 -2.844) 6.425 2.332 ( -2.283 -8.682 1.691) 9.136 2.372 ( -4.283 -4.710 0.754) 6.410 2.535 ( 5.033 4.743 5.318) 8.724 2.689 ( 8.291 2.254 -8.257) 11.916 2.938 ( 0.325 0.297 -0.645) 0.781 2.994 ( 5.241 -2.998 -0.702) 6.078 3.212 ( 3.409 2.533 0.822) 4.326 3.249 ( 2.744 4.753 -1.987) 5.837 3.414 ( 1.661 -2.648 1.935) 3.676 3.468 ( 0.855 -2.089 -0.875) 2.421 3.568 ( 1.118 3.718 -1.288) 4.090 3.631 ( -2.776 -0.590 -1.546) 3.232 3.733 ( -6.419 -1.982 0.531) 6.739 3.787 ( -3.963 -1.107 -3.902) 5.670 4.067 ( 3.373 -2.489 2.585) 4.925 4.226 ( -3.641 -6.481 1.172) 7.525 4.835 ( 10.235 2.667 0.272) 10.580 4.955 ( 6.815 -2.122 0.146) 7.139 5.471 ( -5.199 2.228 0.080) 5.657 5.540 ( -5.561 -0.336 -0.298) 5.579 6.176 ( 1.289 0.155 0.082) 1.301 6.184 ( 1.003 0.063 -0.006) 1.005 8.726 ( -1.016 2.072 0.014) 2.307 8.790 ( -4.134 -0.401 0.003) 4.153 8.819 ( -1.526 0.175 0.019) 1.536 8.820 ( -1.441 0.138 -0.028) 1.448 9.728 ( -9.497 3.500 0.068) 10.122 9.866 ( -16.587 -2.795 -0.434) 16.827 11.083 ( -0.564 1.154 13.290) 13.352 11.321 ( 1.481 1.875 -11.746) 11.986 11.522 ( 7.248 4.792 -0.197) 8.691 11.652 ( 1.063 -1.369 -0.113) 1.737 12.788 ( 4.888 3.878 4.938) 7.957 12.883 ( 4.553 3.953 -5.058) 7.870 ======================= Grid point 204 (73/75) ======================= q-point: (-0.33 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.427 ( 0.000 13.473 9.886) 16.711 1.507 ( 0.000 13.340 8.367) 15.747 1.596 ( 0.000 10.506 -7.844) 13.111 1.678 ( 0.000 11.372 -8.788) 14.372 1.954 ( 0.000 4.062 6.435) 7.610 2.044 ( 0.000 8.273 1.853) 8.478 2.052 ( 0.000 4.126 -1.332) 4.335 2.087 ( 0.000 0.715 -4.175) 4.236 2.407 ( -0.000 -10.693 3.131) 11.142 2.421 ( -0.000 -7.610 1.319) 7.723 2.529 ( 0.000 4.775 6.055) 7.712 2.686 ( 0.000 6.931 -11.115) 13.098 3.037 ( -0.000 -4.304 0.144) 4.306 3.048 ( -0.000 -5.278 -0.751) 5.331 3.219 ( 0.000 2.350 -0.873) 2.507 3.234 ( 0.000 2.777 -2.340) 3.631 3.408 ( 0.000 2.208 6.098) 6.485 3.533 ( -0.000 -1.072 0.400) 1.145 3.555 ( 0.000 1.550 -3.949) 4.243 3.617 ( -0.000 -1.889 -0.013) 1.889 3.687 ( -0.000 -2.430 -1.637) 2.930 3.741 ( -0.000 -1.188 -5.021) 5.159 4.176 ( -0.000 -5.593 5.305) 7.709 4.235 ( -0.000 -6.758 -0.871) 6.813 4.979 ( -0.000 -0.865 0.306) 0.918 4.984 ( -0.000 -0.379 -0.217) 0.436 5.412 ( 0.000 2.528 2.282) 3.405 5.455 ( 0.000 1.929 -2.223) 2.944 6.191 ( -0.000 -0.305 0.120) 0.328 6.192 ( -0.000 -0.050 -0.041) 0.064 8.725 ( 0.000 0.751 0.124) 0.761 8.727 ( 0.000 0.701 -0.107) 0.709 8.802 ( 0.000 0.275 0.097) 0.292 8.804 ( 0.000 0.250 -0.118) 0.276 9.659 ( 0.000 1.782 0.064) 1.783 9.662 ( 0.000 1.539 -0.319) 1.572 11.062 ( 0.000 1.827 13.829) 13.950 11.303 ( 0.000 3.994 -11.705) 12.368 11.602 ( 0.000 3.094 -0.155) 3.098 11.605 ( 0.000 2.378 -0.523) 2.435 12.787 ( 0.000 4.874 4.801) 6.841 12.880 ( 0.000 4.793 -4.954) 6.893 ======================= Grid point 211 (74/75) ======================= q-point: (-0.56 0.44 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.731 ( -0.561 -0.000 4.519) 4.554 1.815 ( 4.683 0.000 -3.356) 5.762 1.839 ( 0.585 0.000 1.981) 2.065 1.899 ( 1.664 0.000 -3.488) 3.864 1.960 ( -10.741 -0.000 6.674) 12.646 2.039 ( -6.237 -0.000 -1.924) 6.527 2.110 ( 0.784 0.000 1.282) 1.503 2.124 ( -1.521 -0.000 0.118) 1.526 2.269 ( -5.191 -0.000 2.408) 5.722 2.325 ( -8.255 -0.000 -3.193) 8.851 2.593 ( 7.220 0.000 5.765) 9.239 2.701 ( 11.536 0.000 -5.295) 12.693 2.939 ( 1.384 0.000 0.726) 1.563 2.978 ( 1.371 0.000 -3.989) 4.218 3.246 ( 6.000 0.000 4.703) 7.624 3.325 ( 2.317 0.000 -1.731) 2.892 3.390 ( 2.772 0.000 -3.055) 4.126 3.407 ( -1.341 -0.000 -3.067) 3.347 3.603 ( -6.242 -0.000 1.241) 6.364 3.652 ( -5.076 -0.000 -3.832) 6.360 3.690 ( -1.138 -0.000 4.520) 4.661 3.773 ( 1.128 0.000 -3.990) 4.147 4.086 ( -2.383 -0.000 2.813) 3.687 4.113 ( -1.328 -0.000 0.056) 1.330 4.887 ( 7.932 0.000 1.378) 8.051 4.909 ( 7.219 0.000 -0.971) 7.284 5.506 ( -5.161 -0.000 0.983) 5.254 5.526 ( -4.127 -0.000 -1.152) 4.284 6.180 ( 0.837 0.000 0.274) 0.880 6.184 ( 1.029 0.000 -0.171) 1.043 8.766 ( -2.893 -0.000 0.113) 2.895 8.768 ( -2.944 -0.000 -0.087) 2.946 8.821 ( -1.461 -0.000 0.020) 1.461 8.821 ( -1.345 -0.000 -0.040) 1.346 9.794 ( -11.765 -0.000 0.584) 11.779 9.807 ( -13.033 -0.000 -0.796) 13.057 11.095 ( -0.444 -0.000 13.630) 13.637 11.340 ( 2.064 0.000 -12.172) 12.345 11.598 ( 4.468 0.000 0.560) 4.503 11.612 ( 4.340 0.000 -0.928) 4.438 12.830 ( 4.807 0.000 5.019) 6.950 12.926 ( 4.319 0.000 -5.099) 6.682 ======================= Grid point 213 (75/75) ======================= q-point: (-0.44 0.44 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.709 ( 0.000 13.560 7.177) 15.342 1.714 ( 0.000 5.821 7.151) 9.221 1.821 ( 0.000 11.076 -5.008) 12.155 1.858 ( 0.000 5.165 -7.853) 9.400 1.943 ( -0.000 -7.158 5.560) 9.063 2.022 ( -0.000 -6.932 -1.753) 7.150 2.109 ( 0.000 1.031 0.371) 1.096 2.129 ( 0.000 3.369 -2.158) 4.001 2.244 ( -0.000 -4.351 1.235) 4.523 2.257 ( -0.000 -6.443 0.012) 6.443 2.649 ( 0.000 4.588 9.362) 10.426 2.832 ( 0.000 4.935 -10.405) 11.516 2.949 ( -0.000 -2.989 0.010) 2.989 2.953 ( -0.000 -3.074 -0.519) 3.117 3.288 ( 0.000 4.123 1.207) 4.296 3.339 ( 0.000 6.732 -3.493) 7.584 3.384 ( -0.000 -3.649 4.354) 5.680 3.473 ( -0.000 -4.190 -1.325) 4.395 3.526 ( -0.000 -3.102 -2.488) 3.976 3.595 ( -0.000 -0.835 -5.072) 5.140 3.683 ( 0.000 1.394 4.613) 4.818 3.776 ( 0.000 2.560 -4.987) 5.606 4.078 ( -0.000 -3.119 4.197) 5.229 4.120 ( -0.000 -3.615 -0.299) 3.627 4.965 ( -0.000 -0.424 0.721) 0.837 4.977 ( -0.000 -0.229 -0.551) 0.597 5.449 ( 0.000 0.951 1.802) 2.038 5.483 ( 0.000 0.712 -1.740) 1.880 6.187 ( -0.000 -0.070 0.347) 0.354 6.193 ( 0.000 0.036 -0.226) 0.229 8.736 ( 0.000 0.301 0.081) 0.311 8.738 ( 0.000 0.278 -0.066) 0.286 8.806 ( 0.000 0.113 0.076) 0.136 8.808 ( 0.000 0.106 -0.104) 0.148 9.682 ( 0.000 0.523 -0.009) 0.523 9.682 ( 0.000 0.458 -0.039) 0.460 11.088 ( 0.000 0.663 14.811) 14.826 11.353 ( 0.000 1.132 -13.187) 13.236 11.637 ( 0.000 0.756 0.330) 0.825 11.648 ( 0.000 1.153 -0.760) 1.381 12.863 ( 0.000 2.078 4.789) 5.221 12.955 ( 0.000 2.064 -4.874) 5.293 =================== 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 3/17010 10.0 323.694 306.641 408.141 0.000 0.000 0.000 3/17010 20.0 84.871 64.485 72.618 0.000 0.000 0.000 3/17010 30.0 36.761 27.313 28.042 0.000 0.000 0.000 3/17010 40.0 23.032 16.178 15.842 0.000 0.000 0.000 3/17010 50.0 17.198 11.396 10.858 0.000 0.000 0.000 3/17010 60.0 13.982 8.824 8.266 0.000 0.000 0.000 3/17010 70.0 11.907 7.228 6.698 0.000 0.000 0.000 3/17010 80.0 10.437 6.141 5.651 0.000 0.000 0.000 3/17010 90.0 9.331 5.352 4.902 0.000 0.000 0.000 3/17010 100.0 8.463 4.753 4.340 0.000 0.000 0.000 3/17010 110.0 7.761 4.281 3.901 0.000 0.000 0.000 3/17010 120.0 7.180 3.900 3.548 0.000 0.000 0.000 3/17010 130.0 6.688 3.584 3.258 0.000 0.000 0.000 3/17010 140.0 6.266 3.319 3.015 0.000 0.000 0.000 3/17010 150.0 5.898 3.092 2.808 0.000 0.000 0.000 3/17010 160.0 5.574 2.896 2.629 0.000 0.000 0.000 3/17010 170.0 5.285 2.724 2.473 0.000 0.000 0.000 3/17010 180.0 5.026 2.572 2.335 0.000 0.000 0.000 3/17010 190.0 4.793 2.437 2.213 0.000 0.000 0.000 3/17010 200.0 4.580 2.315 2.103 0.000 0.000 0.000 3/17010 210.0 4.386 2.206 2.004 0.000 0.000 0.000 3/17010 220.0 4.208 2.107 1.914 0.000 0.000 0.000 3/17010 230.0 4.043 2.016 1.832 0.000 0.000 0.000 3/17010 240.0 3.892 1.933 1.756 0.000 0.000 0.000 3/17010 250.0 3.751 1.857 1.687 0.000 0.000 0.000 3/17010 260.0 3.620 1.786 1.623 0.000 0.000 0.000 3/17010 270.0 3.497 1.721 1.564 0.000 0.000 0.000 3/17010 280.0 3.383 1.661 1.509 0.000 0.000 0.000 3/17010 290.0 3.276 1.604 1.458 0.000 0.000 0.000 3/17010 300.0 3.175 1.552 1.411 0.000 0.000 0.000 3/17010 310.0 3.081 1.502 1.366 0.000 0.000 0.000 3/17010 320.0 2.991 1.456 1.324 0.000 0.000 0.000 3/17010 330.0 2.907 1.413 1.285 0.000 0.000 0.000 3/17010 340.0 2.827 1.372 1.247 0.000 0.000 0.000 3/17010 350.0 2.751 1.333 1.212 0.000 0.000 0.000 3/17010 360.0 2.680 1.297 1.179 0.000 0.000 0.000 3/17010 370.0 2.612 1.262 1.148 0.000 0.000 0.000 3/17010 380.0 2.547 1.229 1.118 0.000 0.000 0.000 3/17010 390.0 2.485 1.198 1.090 0.000 0.000 0.000 3/17010 400.0 2.426 1.169 1.063 0.000 0.000 0.000 3/17010 410.0 2.370 1.140 1.038 0.000 0.000 0.000 3/17010 420.0 2.317 1.114 1.013 0.000 0.000 0.000 3/17010 430.0 2.266 1.088 0.990 0.000 0.000 0.000 3/17010 440.0 2.216 1.064 0.968 0.000 0.000 0.000 3/17010 450.0 2.169 1.040 0.947 0.000 0.000 0.000 3/17010 460.0 2.124 1.018 0.926 0.000 0.000 0.000 3/17010 470.0 2.081 0.997 0.907 0.000 0.000 0.000 3/17010 480.0 2.040 0.976 0.888 0.000 0.000 0.000 3/17010 490.0 2.000 0.956 0.870 0.000 0.000 0.000 3/17010 500.0 1.961 0.937 0.853 0.000 0.000 0.000 3/17010 510.0 1.924 0.919 0.837 0.000 0.000 0.000 3/17010 520.0 1.889 0.902 0.821 0.000 0.000 0.000 3/17010 530.0 1.854 0.885 0.805 0.000 0.000 0.000 3/17010 540.0 1.821 0.869 0.791 0.000 0.000 0.000 3/17010 550.0 1.789 0.853 0.776 0.000 0.000 0.000 3/17010 560.0 1.758 0.838 0.763 0.000 0.000 0.000 3/17010 570.0 1.728 0.823 0.749 0.000 0.000 0.000 3/17010 580.0 1.700 0.809 0.737 0.000 0.000 0.000 3/17010 590.0 1.672 0.796 0.724 0.000 0.000 0.000 3/17010 600.0 1.645 0.783 0.712 0.000 0.000 0.000 3/17010 610.0 1.618 0.770 0.701 0.000 0.000 0.000 3/17010 620.0 1.593 0.758 0.690 0.000 0.000 0.000 3/17010 630.0 1.568 0.746 0.679 0.000 0.000 0.000 3/17010 640.0 1.545 0.734 0.668 0.000 0.000 0.000 3/17010 650.0 1.522 0.723 0.658 0.000 0.000 0.000 3/17010 660.0 1.499 0.712 0.648 0.000 0.000 0.000 3/17010 670.0 1.477 0.701 0.639 0.000 0.000 0.000 3/17010 680.0 1.456 0.691 0.629 0.000 0.000 0.000 3/17010 690.0 1.435 0.681 0.620 0.000 0.000 0.000 3/17010 700.0 1.415 0.672 0.611 0.000 0.000 0.000 3/17010 710.0 1.396 0.662 0.603 0.000 0.000 0.000 3/17010 720.0 1.377 0.653 0.595 0.000 0.000 0.000 3/17010 730.0 1.359 0.644 0.586 0.000 0.000 0.000 3/17010 740.0 1.341 0.636 0.579 0.000 0.000 0.000 3/17010 750.0 1.323 0.627 0.571 0.000 0.000 0.000 3/17010 760.0 1.306 0.619 0.563 0.000 0.000 0.000 3/17010 770.0 1.290 0.611 0.556 0.000 0.000 0.000 3/17010 780.0 1.273 0.603 0.549 0.000 0.000 0.000 3/17010 790.0 1.258 0.596 0.542 0.000 0.000 0.000 3/17010 800.0 1.242 0.588 0.536 0.000 0.000 0.000 3/17010 810.0 1.227 0.581 0.529 0.000 0.000 0.000 3/17010 820.0 1.212 0.574 0.523 0.000 0.000 0.000 3/17010 830.0 1.198 0.567 0.516 0.000 0.000 0.000 3/17010 840.0 1.184 0.560 0.510 0.000 0.000 0.000 3/17010 850.0 1.170 0.554 0.504 0.000 0.000 0.000 3/17010 860.0 1.157 0.547 0.498 0.000 0.000 0.000 3/17010 870.0 1.144 0.541 0.493 0.000 0.000 0.000 3/17010 880.0 1.131 0.535 0.487 0.000 0.000 0.000 3/17010 890.0 1.119 0.529 0.482 0.000 0.000 0.000 3/17010 900.0 1.107 0.523 0.476 0.000 0.000 0.000 3/17010 910.0 1.095 0.518 0.471 0.000 0.000 0.000 3/17010 920.0 1.083 0.512 0.466 0.000 0.000 0.000 3/17010 930.0 1.071 0.506 0.461 0.000 0.000 0.000 3/17010 940.0 1.060 0.501 0.456 0.000 0.000 0.000 3/17010 950.0 1.049 0.496 0.451 0.000 0.000 0.000 3/17010 960.0 1.038 0.491 0.447 0.000 0.000 0.000 3/17010 970.0 1.028 0.486 0.442 0.000 0.000 0.000 3/17010 980.0 1.018 0.481 0.438 0.000 0.000 0.000 3/17010 990.0 1.007 0.476 0.433 0.000 0.000 0.000 3/17010 1000.0 0.997 0.471 0.429 0.000 0.000 0.000 3/17010 Thermal conductivity related properties were written into "kappa-m995.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:55:13]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|