----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:40:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) Number of symmetry operations in supercell: 36 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.785223604496701 2.762750136188716 3.899086769999996 b -4.785223604496691 2.762750136188716 3.899086769999996 c 0.000000000000004 -5.525500272377440 3.899086769999996 Atomic positions (fractional): *1 O 0.55199005808488 0.41635709200781 0.21555375219848 15.999 2 O 0.21555375219848 0.55199005808488 0.41635709200781 15.999 3 O 0.41635709200781 0.21555375219848 0.55199005808488 15.999 4 O 0.94800994191512 0.28444624780152 0.08364290799219 15.999 5 O 0.08364290799219 0.94800994191512 0.28444624780152 15.999 6 O 0.28444624780152 0.08364290799219 0.94800994191512 15.999 7 O 0.44800994191512 0.58364290799219 0.78444624780152 15.999 8 O 0.78444624780152 0.44800994191512 0.58364290799219 15.999 9 O 0.58364290799219 0.78444624780152 0.44800994191512 15.999 10 O 0.05199005808488 0.71555375219848 0.91635709200781 15.999 11 O 0.71555375219848 0.91635709200781 0.05199005808488 15.999 12 O 0.91635709200781 0.05199005808488 0.71555375219848 15.999 *13 Sr 0.11294480770649 0.38705519229351 0.75000000000000 87.620 14 Sr 0.38705519229351 0.75000000000000 0.11294480770649 87.620 15 Sr 0.75000000000000 0.11294480770649 0.38705519229351 87.620 16 Sr 0.88705519229351 0.61294480770649 0.25000000000000 87.620 17 Sr 0.25000000000000 0.88705519229351 0.61294480770649 87.620 18 Sr 0.61294480770649 0.25000000000000 0.88705519229351 87.620 *19 Cd 0.75000000000000 0.75000000000000 0.75000000000000 112.411 20 Cd 0.25000000000000 0.25000000000000 0.25000000000000 112.411 *21 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 22 Pt 0.50000000000000 0.50000000000000 0.50000000000000 195.084 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.570447208993393 0.000000000000000 0.000000000000000 b -4.785223604496696 8.288250408566157 0.000000000000000 c 0.000000000000000 0.000000000000000 11.697260310000001 Atomic positions (fractional): *1 O 0.15735642398782 0.17907988189858 0.39463363409706 15.999 > 1 2 O 0.82092011810142 0.97827654208924 0.39463363409706 15.999 > 2 3 O 0.02172345791076 0.84264357601218 0.39463363409706 15.999 > 3 4 O 0.50931024267885 0.35505679124409 0.43869969923628 15.999 > 4 5 O 0.64494320875591 0.15425345143476 0.43869969923628 15.999 > 5 6 O 0.84574654856524 0.49068975732115 0.43869969923628 15.999 > 6 7 O 0.84264357601218 0.82092011810142 0.60536636590294 15.999 > 7 8 O 0.17907988189858 0.02172345791076 0.60536636590294 15.999 > 8 9 O 0.97827654208924 0.15735642398782 0.60536636590294 15.999 > 9 10 O 0.49068975732115 0.64494320875591 0.56130030076372 15.999 > 10 11 O 0.15425345143476 0.50931024267885 0.56130030076372 15.999 > 11 12 O 0.35505679124409 0.84574654856524 0.56130030076372 15.999 > 12 13 O 0.82402309065449 0.51241321523191 0.72796696743039 15.999 > 1 14 O 0.48758678476809 0.31160987542258 0.72796696743039 15.999 > 2 15 O 0.68839012457742 0.17597690934551 0.72796696743039 15.999 > 3 16 O 0.17597690934551 0.68839012457742 0.77203303256961 15.999 > 4 17 O 0.31160987542258 0.48758678476809 0.77203303256961 15.999 > 5 18 O 0.51241321523191 0.82402309065449 0.77203303256961 15.999 > 6 19 O 0.50931024267885 0.15425345143476 0.93869969923628 15.999 > 7 20 O 0.84574654856524 0.35505679124409 0.93869969923628 15.999 > 8 21 O 0.64494320875591 0.49068975732115 0.93869969923628 15.999 > 9 22 O 0.15735642398782 0.97827654208924 0.89463363409706 15.999 > 10 23 O 0.82092011810142 0.84264357601218 0.89463363409706 15.999 > 11 24 O 0.02172345791076 0.17907988189858 0.89463363409706 15.999 > 12 25 O 0.49068975732115 0.84574654856524 0.06130030076372 15.999 > 1 26 O 0.15425345143476 0.64494320875591 0.06130030076372 15.999 > 2 27 O 0.35505679124409 0.50931024267885 0.06130030076372 15.999 > 3 28 O 0.84264357601218 0.02172345791076 0.10536636590294 15.999 > 4 29 O 0.97827654208924 0.82092011810142 0.10536636590294 15.999 > 5 30 O 0.17907988189858 0.15735642398782 0.10536636590294 15.999 > 6 31 O 0.17597690934551 0.48758678476809 0.27203303256961 15.999 > 7 32 O 0.51241321523191 0.68839012457742 0.27203303256961 15.999 > 8 33 O 0.31160987542258 0.82402309065449 0.27203303256961 15.999 > 9 34 O 0.82402309065449 0.31160987542258 0.22796696743039 15.999 > 10 35 O 0.48758678476809 0.17597690934551 0.22796696743039 15.999 > 11 36 O 0.68839012457742 0.51241321523191 0.22796696743039 15.999 > 12 *37 Sr 0.69627814103983 0.66666666666667 0.41666666666667 87.620 > 13 38 Sr 0.97038852562684 0.30372185896017 0.41666666666667 87.620 > 14 39 Sr 0.33333333333333 0.02961147437316 0.41666666666667 87.620 > 15 40 Sr 0.30372185896017 0.33333333333333 0.58333333333333 87.620 > 16 41 Sr 0.66666666666667 0.97038852562684 0.58333333333333 87.620 > 17 42 Sr 0.02961147437316 0.69627814103983 0.58333333333333 87.620 > 18 43 Sr 0.36294480770649 0.00000000000000 0.75000000000000 87.620 > 13 44 Sr 0.63705519229351 0.63705519229351 0.75000000000000 87.620 > 14 45 Sr 0.00000000000000 0.36294480770649 0.75000000000000 87.620 > 15 46 Sr 0.97038852562684 0.66666666666667 0.91666666666667 87.620 > 16 47 Sr 0.33333333333333 0.30372185896017 0.91666666666667 87.620 > 17 48 Sr 0.69627814103983 0.02961147437316 0.91666666666667 87.620 > 18 49 Sr 0.02961147437316 0.33333333333333 0.08333333333333 87.620 > 13 50 Sr 0.30372185896017 0.97038852562684 0.08333333333333 87.620 > 14 51 Sr 0.66666666666667 0.69627814103983 0.08333333333333 87.620 > 15 52 Sr 0.63705519229351 0.00000000000000 0.25000000000000 87.620 > 16 53 Sr 0.00000000000000 0.63705519229351 0.25000000000000 87.620 > 17 54 Sr 0.36294480770649 0.36294480770649 0.25000000000000 87.620 > 18 *55 Cd 0.00000000000000 0.00000000000000 0.75000000000000 112.411 > 19 56 Cd 0.00000000000000 0.00000000000000 0.25000000000000 112.411 > 20 57 Cd 0.66666666666667 0.33333333333333 0.08333333333333 112.411 > 19 58 Cd 0.66666666666667 0.33333333333333 0.58333333333333 112.411 > 20 59 Cd 0.33333333333333 0.66666666666667 0.41666666666667 112.411 > 19 60 Cd 0.33333333333333 0.66666666666667 0.91666666666667 112.411 > 20 *61 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 21 62 Pt 0.00000000000000 0.00000000000000 0.50000000000000 195.084 > 22 63 Pt 0.66666666666667 0.33333333333333 0.33333333333333 195.084 > 21 64 Pt 0.66666666666667 0.33333333333333 0.83333333333333 195.084 > 22 65 Pt 0.33333333333333 0.66666666666667 0.66666666666667 195.084 > 21 66 Pt 0.33333333333333 0.66666666666667 0.16666666666667 195.084 > 22 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.570447208993393 0.000000000000000 0.000000000000000 b -4.785223604496696 8.288250408566157 0.000000000000000 c 0.000000000000000 0.000000000000000 11.697260310000001 Atomic positions (fractional): *1 O 0.15735642398782 0.17907988189858 0.39463363409706 15.999 > 1 2 O 0.82092011810142 0.97827654208924 0.39463363409706 15.999 > 2 3 O 0.02172345791076 0.84264357601218 0.39463363409706 15.999 > 3 4 O 0.50931024267885 0.35505679124409 0.43869969923628 15.999 > 4 5 O 0.64494320875591 0.15425345143476 0.43869969923628 15.999 > 5 6 O 0.84574654856524 0.49068975732115 0.43869969923628 15.999 > 6 7 O 0.84264357601218 0.82092011810142 0.60536636590294 15.999 > 7 8 O 0.17907988189858 0.02172345791076 0.60536636590294 15.999 > 8 9 O 0.97827654208924 0.15735642398782 0.60536636590294 15.999 > 9 10 O 0.49068975732115 0.64494320875591 0.56130030076372 15.999 > 10 11 O 0.15425345143476 0.50931024267885 0.56130030076372 15.999 > 11 12 O 0.35505679124409 0.84574654856524 0.56130030076372 15.999 > 12 13 O 0.82402309065449 0.51241321523191 0.72796696743039 15.999 > 1 14 O 0.48758678476809 0.31160987542258 0.72796696743039 15.999 > 2 15 O 0.68839012457742 0.17597690934551 0.72796696743039 15.999 > 3 16 O 0.17597690934551 0.68839012457742 0.77203303256961 15.999 > 4 17 O 0.31160987542258 0.48758678476809 0.77203303256961 15.999 > 5 18 O 0.51241321523191 0.82402309065449 0.77203303256961 15.999 > 6 19 O 0.50931024267885 0.15425345143476 0.93869969923628 15.999 > 7 20 O 0.84574654856524 0.35505679124409 0.93869969923628 15.999 > 8 21 O 0.64494320875591 0.49068975732115 0.93869969923628 15.999 > 9 22 O 0.15735642398782 0.97827654208924 0.89463363409706 15.999 > 10 23 O 0.82092011810142 0.84264357601218 0.89463363409706 15.999 > 11 24 O 0.02172345791076 0.17907988189858 0.89463363409706 15.999 > 12 25 O 0.49068975732115 0.84574654856524 0.06130030076372 15.999 > 1 26 O 0.15425345143476 0.64494320875591 0.06130030076372 15.999 > 2 27 O 0.35505679124409 0.50931024267885 0.06130030076372 15.999 > 3 28 O 0.84264357601218 0.02172345791076 0.10536636590294 15.999 > 4 29 O 0.97827654208924 0.82092011810142 0.10536636590294 15.999 > 5 30 O 0.17907988189858 0.15735642398782 0.10536636590294 15.999 > 6 31 O 0.17597690934551 0.48758678476809 0.27203303256961 15.999 > 7 32 O 0.51241321523191 0.68839012457742 0.27203303256961 15.999 > 8 33 O 0.31160987542258 0.82402309065449 0.27203303256961 15.999 > 9 34 O 0.82402309065449 0.31160987542258 0.22796696743039 15.999 > 10 35 O 0.48758678476809 0.17597690934551 0.22796696743039 15.999 > 11 36 O 0.68839012457742 0.51241321523191 0.22796696743039 15.999 > 12 *37 Sr 0.69627814103983 0.66666666666667 0.41666666666667 87.620 > 13 38 Sr 0.97038852562684 0.30372185896017 0.41666666666667 87.620 > 14 39 Sr 0.33333333333333 0.02961147437316 0.41666666666667 87.620 > 15 40 Sr 0.30372185896017 0.33333333333333 0.58333333333333 87.620 > 16 41 Sr 0.66666666666667 0.97038852562684 0.58333333333333 87.620 > 17 42 Sr 0.02961147437316 0.69627814103983 0.58333333333333 87.620 > 18 43 Sr 0.36294480770649 0.00000000000000 0.75000000000000 87.620 > 13 44 Sr 0.63705519229351 0.63705519229351 0.75000000000000 87.620 > 14 45 Sr 0.00000000000000 0.36294480770649 0.75000000000000 87.620 > 15 46 Sr 0.97038852562684 0.66666666666667 0.91666666666667 87.620 > 16 47 Sr 0.33333333333333 0.30372185896017 0.91666666666667 87.620 > 17 48 Sr 0.69627814103983 0.02961147437316 0.91666666666667 87.620 > 18 49 Sr 0.02961147437316 0.33333333333333 0.08333333333333 87.620 > 13 50 Sr 0.30372185896017 0.97038852562684 0.08333333333333 87.620 > 14 51 Sr 0.66666666666667 0.69627814103983 0.08333333333333 87.620 > 15 52 Sr 0.63705519229351 0.00000000000000 0.25000000000000 87.620 > 16 53 Sr 0.00000000000000 0.63705519229351 0.25000000000000 87.620 > 17 54 Sr 0.36294480770649 0.36294480770649 0.25000000000000 87.620 > 18 *55 Cd 0.00000000000000 0.00000000000000 0.75000000000000 112.411 > 19 56 Cd 0.00000000000000 0.00000000000000 0.25000000000000 112.411 > 20 57 Cd 0.66666666666667 0.33333333333333 0.08333333333333 112.411 > 19 58 Cd 0.66666666666667 0.33333333333333 0.58333333333333 112.411 > 20 59 Cd 0.33333333333333 0.66666666666667 0.41666666666667 112.411 > 19 60 Cd 0.33333333333333 0.66666666666667 0.91666666666667 112.411 > 20 *61 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 21 62 Pt 0.00000000000000 0.00000000000000 0.50000000000000 195.084 > 22 63 Pt 0.66666666666667 0.33333333333333 0.33333333333333 195.084 > 21 64 Pt 0.66666666666667 0.33333333333333 0.83333333333333 195.084 > 22 65 Pt 0.33333333333333 0.66666666666667 0.66666666666667 195.084 > 21 66 Pt 0.33333333333333 0.66666666666667 0.16666666666667 195.084 > 22 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.5982379 0.0000000 0.0000000 0.0000000 4.5982379 0.0000000 0.0000000 0.0000000 5.5213985 -------------------------- Born effective charges -------------------------- 1 O -1.6003843 -0.4287250 0.2249052 -0.3611813 -2.2039937 0.4831445 0.2402818 0.4374334 -2.2032274 2 O -2.3951308 -0.0976658 -0.5308680 -0.0301221 -1.4092472 -0.0467987 -0.4989693 -0.0106266 -2.2032274 3 O -1.7110519 0.4250753 0.3059628 0.4926189 -2.0933261 -0.4363458 0.2586875 -0.4268068 -2.2032274 4 O -2.3951308 0.0976658 0.5308680 0.0301221 -1.4092472 -0.0467987 0.4989693 -0.0106266 -2.2032274 5 O -1.6003843 0.4287250 -0.2249052 0.3611813 -2.2039937 0.4831445 -0.2402818 0.4374334 -2.2032274 6 O -1.7110519 -0.4250753 -0.3059628 -0.4926189 -2.0933261 -0.4363458 -0.2586875 -0.4268068 -2.2032274 7 O -1.6003843 -0.4287250 0.2249052 -0.3611813 -2.2039937 0.4831445 0.2402818 0.4374334 -2.2032274 8 O -2.3951308 -0.0976658 -0.5308680 -0.0301221 -1.4092472 -0.0467987 -0.4989693 -0.0106266 -2.2032274 9 O -1.7110519 0.4250753 0.3059628 0.4926189 -2.0933261 -0.4363458 0.2586875 -0.4268068 -2.2032274 10 O -2.3951308 0.0976658 0.5308680 0.0301221 -1.4092472 -0.0467987 0.4989693 -0.0106266 -2.2032274 11 O -1.7110519 -0.4250753 -0.3059628 -0.4926189 -2.0933261 -0.4363458 -0.2586875 -0.4268068 -2.2032274 12 O -1.6003843 0.4287250 -0.2249052 0.3611813 -2.2039937 0.4831445 -0.2402818 0.4374334 -2.2032274 13 Sr 2.6571845 0.0000000 -0.0000000 0.0000000 2.9783698 0.4324946 -0.0000000 0.3132300 2.4030085 14 Sr 2.8980735 -0.1390773 0.3745513 -0.1390773 2.7374808 -0.2162473 0.2712651 -0.1566150 2.4030085 15 Sr 2.8980735 0.1390773 -0.3745513 0.1390773 2.7374808 -0.2162473 -0.2712651 -0.1566150 2.4030085 16 Sr 2.6571845 0.0000000 -0.0000000 0.0000000 2.9783698 0.4324946 -0.0000000 0.3132300 2.4030085 17 Sr 2.8980735 0.1390773 -0.3745513 0.1390773 2.7374808 -0.2162473 -0.2712651 -0.1566150 2.4030085 18 Sr 2.8980735 -0.1390773 0.3745513 -0.1390773 2.7374808 -0.2162473 0.2712651 -0.1566150 2.4030085 19 Cd 1.3964220 0.0000000 -0.0000000 0.0000000 1.3964220 -0.0000000 -0.0000000 -0.0000000 3.5047385 20 Cd 1.3964220 0.0000000 -0.0000000 0.0000000 1.3964220 -0.0000000 -0.0000000 -0.0000000 3.5047385 21 Pt 1.5633805 0.0602387 -0.0000000 -0.0602387 1.5633805 -0.0000000 -0.0000000 -0.0000000 2.5056005 22 Pt 1.5633805 -0.0602387 -0.0000000 0.0602387 1.5633805 -0.0000000 -0.0000000 -0.0000000 2.5056005 ---------------------------------------------------------------------------- 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: 198/198 Permutation basis: 8193/8193 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 592 Number of blocks in projector: 334 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 275 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 234 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 83 Use standard eigh solver. Tree of FC basis block matrices: - (592, 573), data: False |-- (83, 79), data: True |-- (234, 228), data: True |-- (275, 266), data: True ----- Solver_atoms: 1 -- 66 / 66 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 240 - Time: 0.331 Solver_block: 200 / 240 - Time: 0.328 Solver_block: 240 / 240 - Time: 0.185 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.903 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xy) -0.00000000 (xy) Permutation basis: 198/198 Permutation basis: 8193/8193 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 592 Number of blocks in projector: 334 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 275 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 234 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 83 Use standard eigh solver. Tree of FC basis block matrices: - (592, 573), data: False |-- (83, 79), data: True |-- (234, 228), data: True |-- (275, 266), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xy) -0.00000000 (xy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 23:40:59]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:41:00]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.785223604496701 2.762750136188716 3.899086769999996 b -4.785223604496691 2.762750136188716 3.899086769999996 c 0.000000000000004 -5.525500272377440 3.899086769999996 Atomic positions (fractional): 1 O 0.55199005808488 0.41635709200781 0.21555375219848 15.999 2 O 0.21555375219848 0.55199005808488 0.41635709200781 15.999 3 O 0.41635709200781 0.21555375219848 0.55199005808488 15.999 4 O 0.94800994191512 0.28444624780152 0.08364290799219 15.999 5 O 0.08364290799219 0.94800994191512 0.28444624780152 15.999 6 O 0.28444624780152 0.08364290799219 0.94800994191512 15.999 7 O 0.44800994191512 0.58364290799219 0.78444624780152 15.999 8 O 0.78444624780152 0.44800994191512 0.58364290799219 15.999 9 O 0.58364290799219 0.78444624780152 0.44800994191512 15.999 10 O 0.05199005808488 0.71555375219848 0.91635709200781 15.999 11 O 0.71555375219848 0.91635709200781 0.05199005808488 15.999 12 O 0.91635709200781 0.05199005808488 0.71555375219848 15.999 13 Sr 0.11294480770649 0.38705519229351 0.75000000000000 87.620 14 Sr 0.38705519229351 0.75000000000000 0.11294480770649 87.620 15 Sr 0.75000000000000 0.11294480770649 0.38705519229351 87.620 16 Sr 0.88705519229351 0.61294480770649 0.25000000000000 87.620 17 Sr 0.25000000000000 0.88705519229351 0.61294480770649 87.620 18 Sr 0.61294480770649 0.25000000000000 0.88705519229351 87.620 19 Cd 0.75000000000000 0.75000000000000 0.75000000000000 112.411 20 Cd 0.25000000000000 0.25000000000000 0.25000000000000 112.411 21 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 22 Pt 0.50000000000000 0.50000000000000 0.50000000000000 195.084 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.570447208993393 0.000000000000000 0.000000000000000 b -4.785223604496696 8.288250408566157 0.000000000000000 c 0.000000000000000 0.000000000000000 11.697260310000001 Atomic positions (fractional): 1 O 0.15735642398782 0.17907988189858 0.39463363409706 15.999 > 1 2 O 0.82092011810142 0.97827654208924 0.39463363409706 15.999 > 2 3 O 0.02172345791076 0.84264357601218 0.39463363409706 15.999 > 3 4 O 0.50931024267885 0.35505679124409 0.43869969923628 15.999 > 4 5 O 0.64494320875591 0.15425345143476 0.43869969923628 15.999 > 5 6 O 0.84574654856524 0.49068975732115 0.43869969923628 15.999 > 6 7 O 0.84264357601218 0.82092011810142 0.60536636590294 15.999 > 7 8 O 0.17907988189858 0.02172345791076 0.60536636590294 15.999 > 8 9 O 0.97827654208924 0.15735642398782 0.60536636590294 15.999 > 9 10 O 0.49068975732115 0.64494320875591 0.56130030076372 15.999 > 10 11 O 0.15425345143476 0.50931024267885 0.56130030076372 15.999 > 11 12 O 0.35505679124409 0.84574654856524 0.56130030076372 15.999 > 12 13 O 0.82402309065449 0.51241321523191 0.72796696743039 15.999 > 1 14 O 0.48758678476809 0.31160987542258 0.72796696743039 15.999 > 2 15 O 0.68839012457742 0.17597690934551 0.72796696743039 15.999 > 3 16 O 0.17597690934551 0.68839012457742 0.77203303256961 15.999 > 4 17 O 0.31160987542258 0.48758678476809 0.77203303256961 15.999 > 5 18 O 0.51241321523191 0.82402309065449 0.77203303256961 15.999 > 6 19 O 0.50931024267885 0.15425345143476 0.93869969923628 15.999 > 7 20 O 0.84574654856524 0.35505679124409 0.93869969923628 15.999 > 8 21 O 0.64494320875591 0.49068975732115 0.93869969923628 15.999 > 9 22 O 0.15735642398782 0.97827654208924 0.89463363409706 15.999 > 10 23 O 0.82092011810142 0.84264357601218 0.89463363409706 15.999 > 11 24 O 0.02172345791076 0.17907988189858 0.89463363409706 15.999 > 12 25 O 0.49068975732115 0.84574654856524 0.06130030076372 15.999 > 1 26 O 0.15425345143476 0.64494320875591 0.06130030076372 15.999 > 2 27 O 0.35505679124409 0.50931024267885 0.06130030076372 15.999 > 3 28 O 0.84264357601218 0.02172345791076 0.10536636590294 15.999 > 4 29 O 0.97827654208924 0.82092011810142 0.10536636590294 15.999 > 5 30 O 0.17907988189858 0.15735642398782 0.10536636590294 15.999 > 6 31 O 0.17597690934551 0.48758678476809 0.27203303256961 15.999 > 7 32 O 0.51241321523191 0.68839012457742 0.27203303256961 15.999 > 8 33 O 0.31160987542258 0.82402309065449 0.27203303256961 15.999 > 9 34 O 0.82402309065449 0.31160987542258 0.22796696743039 15.999 > 10 35 O 0.48758678476809 0.17597690934551 0.22796696743039 15.999 > 11 36 O 0.68839012457742 0.51241321523191 0.22796696743039 15.999 > 12 37 Sr 0.69627814103983 0.66666666666667 0.41666666666667 87.620 > 37 38 Sr 0.97038852562684 0.30372185896017 0.41666666666667 87.620 > 38 39 Sr 0.33333333333333 0.02961147437316 0.41666666666667 87.620 > 39 40 Sr 0.30372185896017 0.33333333333333 0.58333333333333 87.620 > 40 41 Sr 0.66666666666667 0.97038852562684 0.58333333333333 87.620 > 41 42 Sr 0.02961147437316 0.69627814103983 0.58333333333333 87.620 > 42 43 Sr 0.36294480770649 0.00000000000000 0.75000000000000 87.620 > 37 44 Sr 0.63705519229351 0.63705519229351 0.75000000000000 87.620 > 38 45 Sr 0.00000000000000 0.36294480770649 0.75000000000000 87.620 > 39 46 Sr 0.97038852562684 0.66666666666667 0.91666666666667 87.620 > 40 47 Sr 0.33333333333333 0.30372185896017 0.91666666666667 87.620 > 41 48 Sr 0.69627814103983 0.02961147437316 0.91666666666667 87.620 > 42 49 Sr 0.02961147437316 0.33333333333333 0.08333333333333 87.620 > 37 50 Sr 0.30372185896017 0.97038852562684 0.08333333333333 87.620 > 38 51 Sr 0.66666666666667 0.69627814103983 0.08333333333333 87.620 > 39 52 Sr 0.63705519229351 0.00000000000000 0.25000000000000 87.620 > 40 53 Sr 0.00000000000000 0.63705519229351 0.25000000000000 87.620 > 41 54 Sr 0.36294480770649 0.36294480770649 0.25000000000000 87.620 > 42 55 Cd 0.00000000000000 0.00000000000000 0.75000000000000 112.411 > 55 56 Cd 0.00000000000000 0.00000000000000 0.25000000000000 112.411 > 56 57 Cd 0.66666666666667 0.33333333333333 0.08333333333333 112.411 > 55 58 Cd 0.66666666666667 0.33333333333333 0.58333333333333 112.411 > 56 59 Cd 0.33333333333333 0.66666666666667 0.41666666666667 112.411 > 55 60 Cd 0.33333333333333 0.66666666666667 0.91666666666667 112.411 > 56 61 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 61 62 Pt 0.00000000000000 0.00000000000000 0.50000000000000 195.084 > 62 63 Pt 0.66666666666667 0.33333333333333 0.33333333333333 195.084 > 61 64 Pt 0.66666666666667 0.33333333333333 0.83333333333333 195.084 > 62 65 Pt 0.33333333333333 0.66666666666667 0.66666666666667 195.084 > 61 66 Pt 0.33333333333333 0.66666666666667 0.16666666666667 195.084 > 62 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.5982379 0.0000000 0.0000000 0.0000000 4.5982379 0.0000000 0.0000000 0.0000000 5.5213985 -------------------------- Born effective charges -------------------------- 1 O -1.6003843 -0.4287250 0.2249052 -0.3611813 -2.2039937 0.4831445 0.2402818 0.4374334 -2.2032274 2 O -2.3951308 -0.0976658 -0.5308680 -0.0301221 -1.4092472 -0.0467987 -0.4989693 -0.0106266 -2.2032274 3 O -1.7110519 0.4250753 0.3059628 0.4926189 -2.0933261 -0.4363458 0.2586875 -0.4268068 -2.2032274 4 O -2.3951308 0.0976658 0.5308680 0.0301221 -1.4092472 -0.0467987 0.4989693 -0.0106266 -2.2032274 5 O -1.6003843 0.4287250 -0.2249052 0.3611813 -2.2039937 0.4831445 -0.2402818 0.4374334 -2.2032274 6 O -1.7110519 -0.4250753 -0.3059628 -0.4926189 -2.0933261 -0.4363458 -0.2586875 -0.4268068 -2.2032274 7 O -1.6003843 -0.4287250 0.2249052 -0.3611813 -2.2039937 0.4831445 0.2402818 0.4374334 -2.2032274 8 O -2.3951308 -0.0976658 -0.5308680 -0.0301221 -1.4092472 -0.0467987 -0.4989693 -0.0106266 -2.2032274 9 O -1.7110519 0.4250753 0.3059628 0.4926189 -2.0933261 -0.4363458 0.2586875 -0.4268068 -2.2032274 10 O -2.3951308 0.0976658 0.5308680 0.0301221 -1.4092472 -0.0467987 0.4989693 -0.0106266 -2.2032274 11 O -1.7110519 -0.4250753 -0.3059628 -0.4926189 -2.0933261 -0.4363458 -0.2586875 -0.4268068 -2.2032274 12 O -1.6003843 0.4287250 -0.2249052 0.3611813 -2.2039937 0.4831445 -0.2402818 0.4374334 -2.2032274 13 Sr 2.6571845 0.0000000 -0.0000000 0.0000000 2.9783698 0.4324946 -0.0000000 0.3132300 2.4030085 14 Sr 2.8980735 -0.1390773 0.3745513 -0.1390773 2.7374808 -0.2162473 0.2712651 -0.1566150 2.4030085 15 Sr 2.8980735 0.1390773 -0.3745513 0.1390773 2.7374808 -0.2162473 -0.2712651 -0.1566150 2.4030085 16 Sr 2.6571845 0.0000000 -0.0000000 0.0000000 2.9783698 0.4324946 -0.0000000 0.3132300 2.4030085 17 Sr 2.8980735 0.1390773 -0.3745513 0.1390773 2.7374808 -0.2162473 -0.2712651 -0.1566150 2.4030085 18 Sr 2.8980735 -0.1390773 0.3745513 -0.1390773 2.7374808 -0.2162473 0.2712651 -0.1566150 2.4030085 19 Cd 1.3964220 0.0000000 -0.0000000 0.0000000 1.3964220 -0.0000000 -0.0000000 -0.0000000 3.5047385 20 Cd 1.3964220 0.0000000 -0.0000000 0.0000000 1.3964220 -0.0000000 -0.0000000 -0.0000000 3.5047385 21 Pt 1.5633805 0.0602387 -0.0000000 -0.0602387 1.5633805 -0.0000000 -0.0000000 -0.0000000 2.5056005 22 Pt 1.5633805 -0.0602387 -0.0000000 0.0602387 1.5633805 -0.0000000 -0.0000000 -0.0000000 2.5056005 ---------------------------------------------------------------------------- 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] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 55, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 61, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:41:06]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:41:07]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.785223604496701 2.762750136188716 3.899086769999996 b -4.785223604496691 2.762750136188716 3.899086769999996 c 0.000000000000004 -5.525500272377440 3.899086769999996 Atomic positions (fractional): 1 O 0.55199005808488 0.41635709200781 0.21555375219848 15.999 2 O 0.21555375219848 0.55199005808488 0.41635709200781 15.999 3 O 0.41635709200781 0.21555375219848 0.55199005808488 15.999 4 O 0.94800994191512 0.28444624780152 0.08364290799219 15.999 5 O 0.08364290799219 0.94800994191512 0.28444624780152 15.999 6 O 0.28444624780152 0.08364290799219 0.94800994191512 15.999 7 O 0.44800994191512 0.58364290799219 0.78444624780152 15.999 8 O 0.78444624780152 0.44800994191512 0.58364290799219 15.999 9 O 0.58364290799219 0.78444624780152 0.44800994191512 15.999 10 O 0.05199005808488 0.71555375219848 0.91635709200781 15.999 11 O 0.71555375219848 0.91635709200781 0.05199005808488 15.999 12 O 0.91635709200781 0.05199005808488 0.71555375219848 15.999 13 Sr 0.11294480770649 0.38705519229351 0.75000000000000 87.620 14 Sr 0.38705519229351 0.75000000000000 0.11294480770649 87.620 15 Sr 0.75000000000000 0.11294480770649 0.38705519229351 87.620 16 Sr 0.88705519229351 0.61294480770649 0.25000000000000 87.620 17 Sr 0.25000000000000 0.88705519229351 0.61294480770649 87.620 18 Sr 0.61294480770649 0.25000000000000 0.88705519229351 87.620 19 Cd 0.75000000000000 0.75000000000000 0.75000000000000 112.411 20 Cd 0.25000000000000 0.25000000000000 0.25000000000000 112.411 21 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 22 Pt 0.50000000000000 0.50000000000000 0.50000000000000 195.084 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.570447208993393 0.000000000000000 0.000000000000000 b -4.785223604496696 8.288250408566157 0.000000000000000 c 0.000000000000000 0.000000000000000 11.697260310000001 Atomic positions (fractional): 1 O 0.15735642398782 0.17907988189858 0.39463363409706 15.999 > 1 2 O 0.82092011810142 0.97827654208924 0.39463363409706 15.999 > 2 3 O 0.02172345791076 0.84264357601218 0.39463363409706 15.999 > 3 4 O 0.50931024267885 0.35505679124409 0.43869969923628 15.999 > 4 5 O 0.64494320875591 0.15425345143476 0.43869969923628 15.999 > 5 6 O 0.84574654856524 0.49068975732115 0.43869969923628 15.999 > 6 7 O 0.84264357601218 0.82092011810142 0.60536636590294 15.999 > 7 8 O 0.17907988189858 0.02172345791076 0.60536636590294 15.999 > 8 9 O 0.97827654208924 0.15735642398782 0.60536636590294 15.999 > 9 10 O 0.49068975732115 0.64494320875591 0.56130030076372 15.999 > 10 11 O 0.15425345143476 0.50931024267885 0.56130030076372 15.999 > 11 12 O 0.35505679124409 0.84574654856524 0.56130030076372 15.999 > 12 13 O 0.82402309065449 0.51241321523191 0.72796696743039 15.999 > 1 14 O 0.48758678476809 0.31160987542258 0.72796696743039 15.999 > 2 15 O 0.68839012457742 0.17597690934551 0.72796696743039 15.999 > 3 16 O 0.17597690934551 0.68839012457742 0.77203303256961 15.999 > 4 17 O 0.31160987542258 0.48758678476809 0.77203303256961 15.999 > 5 18 O 0.51241321523191 0.82402309065449 0.77203303256961 15.999 > 6 19 O 0.50931024267885 0.15425345143476 0.93869969923628 15.999 > 7 20 O 0.84574654856524 0.35505679124409 0.93869969923628 15.999 > 8 21 O 0.64494320875591 0.49068975732115 0.93869969923628 15.999 > 9 22 O 0.15735642398782 0.97827654208924 0.89463363409706 15.999 > 10 23 O 0.82092011810142 0.84264357601218 0.89463363409706 15.999 > 11 24 O 0.02172345791076 0.17907988189858 0.89463363409706 15.999 > 12 25 O 0.49068975732115 0.84574654856524 0.06130030076372 15.999 > 1 26 O 0.15425345143476 0.64494320875591 0.06130030076372 15.999 > 2 27 O 0.35505679124409 0.50931024267885 0.06130030076372 15.999 > 3 28 O 0.84264357601218 0.02172345791076 0.10536636590294 15.999 > 4 29 O 0.97827654208924 0.82092011810142 0.10536636590294 15.999 > 5 30 O 0.17907988189858 0.15735642398782 0.10536636590294 15.999 > 6 31 O 0.17597690934551 0.48758678476809 0.27203303256961 15.999 > 7 32 O 0.51241321523191 0.68839012457742 0.27203303256961 15.999 > 8 33 O 0.31160987542258 0.82402309065449 0.27203303256961 15.999 > 9 34 O 0.82402309065449 0.31160987542258 0.22796696743039 15.999 > 10 35 O 0.48758678476809 0.17597690934551 0.22796696743039 15.999 > 11 36 O 0.68839012457742 0.51241321523191 0.22796696743039 15.999 > 12 37 Sr 0.69627814103983 0.66666666666667 0.41666666666667 87.620 > 37 38 Sr 0.97038852562684 0.30372185896017 0.41666666666667 87.620 > 38 39 Sr 0.33333333333333 0.02961147437316 0.41666666666667 87.620 > 39 40 Sr 0.30372185896017 0.33333333333333 0.58333333333333 87.620 > 40 41 Sr 0.66666666666667 0.97038852562684 0.58333333333333 87.620 > 41 42 Sr 0.02961147437316 0.69627814103983 0.58333333333333 87.620 > 42 43 Sr 0.36294480770649 0.00000000000000 0.75000000000000 87.620 > 37 44 Sr 0.63705519229351 0.63705519229351 0.75000000000000 87.620 > 38 45 Sr 0.00000000000000 0.36294480770649 0.75000000000000 87.620 > 39 46 Sr 0.97038852562684 0.66666666666667 0.91666666666667 87.620 > 40 47 Sr 0.33333333333333 0.30372185896017 0.91666666666667 87.620 > 41 48 Sr 0.69627814103983 0.02961147437316 0.91666666666667 87.620 > 42 49 Sr 0.02961147437316 0.33333333333333 0.08333333333333 87.620 > 37 50 Sr 0.30372185896017 0.97038852562684 0.08333333333333 87.620 > 38 51 Sr 0.66666666666667 0.69627814103983 0.08333333333333 87.620 > 39 52 Sr 0.63705519229351 0.00000000000000 0.25000000000000 87.620 > 40 53 Sr 0.00000000000000 0.63705519229351 0.25000000000000 87.620 > 41 54 Sr 0.36294480770649 0.36294480770649 0.25000000000000 87.620 > 42 55 Cd 0.00000000000000 0.00000000000000 0.75000000000000 112.411 > 55 56 Cd 0.00000000000000 0.00000000000000 0.25000000000000 112.411 > 56 57 Cd 0.66666666666667 0.33333333333333 0.08333333333333 112.411 > 55 58 Cd 0.66666666666667 0.33333333333333 0.58333333333333 112.411 > 56 59 Cd 0.33333333333333 0.66666666666667 0.41666666666667 112.411 > 55 60 Cd 0.33333333333333 0.66666666666667 0.91666666666667 112.411 > 56 61 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 61 62 Pt 0.00000000000000 0.00000000000000 0.50000000000000 195.084 > 62 63 Pt 0.66666666666667 0.33333333333333 0.33333333333333 195.084 > 61 64 Pt 0.66666666666667 0.33333333333333 0.83333333333333 195.084 > 62 65 Pt 0.33333333333333 0.66666666666667 0.66666666666667 195.084 > 61 66 Pt 0.33333333333333 0.66666666666667 0.16666666666667 195.084 > 62 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.5982379 0.0000000 0.0000000 0.0000000 4.5982379 0.0000000 0.0000000 0.0000000 5.5213985 -------------------------- Born effective charges -------------------------- 1 O -1.6003843 -0.4287250 0.2249052 -0.3611813 -2.2039937 0.4831445 0.2402818 0.4374334 -2.2032274 2 O -2.3951308 -0.0976658 -0.5308680 -0.0301221 -1.4092472 -0.0467987 -0.4989693 -0.0106266 -2.2032274 3 O -1.7110519 0.4250753 0.3059628 0.4926189 -2.0933261 -0.4363458 0.2586875 -0.4268068 -2.2032274 4 O -2.3951308 0.0976658 0.5308680 0.0301221 -1.4092472 -0.0467987 0.4989693 -0.0106266 -2.2032274 5 O -1.6003843 0.4287250 -0.2249052 0.3611813 -2.2039937 0.4831445 -0.2402818 0.4374334 -2.2032274 6 O -1.7110519 -0.4250753 -0.3059628 -0.4926189 -2.0933261 -0.4363458 -0.2586875 -0.4268068 -2.2032274 7 O -1.6003843 -0.4287250 0.2249052 -0.3611813 -2.2039937 0.4831445 0.2402818 0.4374334 -2.2032274 8 O -2.3951308 -0.0976658 -0.5308680 -0.0301221 -1.4092472 -0.0467987 -0.4989693 -0.0106266 -2.2032274 9 O -1.7110519 0.4250753 0.3059628 0.4926189 -2.0933261 -0.4363458 0.2586875 -0.4268068 -2.2032274 10 O -2.3951308 0.0976658 0.5308680 0.0301221 -1.4092472 -0.0467987 0.4989693 -0.0106266 -2.2032274 11 O -1.7110519 -0.4250753 -0.3059628 -0.4926189 -2.0933261 -0.4363458 -0.2586875 -0.4268068 -2.2032274 12 O -1.6003843 0.4287250 -0.2249052 0.3611813 -2.2039937 0.4831445 -0.2402818 0.4374334 -2.2032274 13 Sr 2.6571845 0.0000000 -0.0000000 0.0000000 2.9783698 0.4324946 -0.0000000 0.3132300 2.4030085 14 Sr 2.8980735 -0.1390773 0.3745513 -0.1390773 2.7374808 -0.2162473 0.2712651 -0.1566150 2.4030085 15 Sr 2.8980735 0.1390773 -0.3745513 0.1390773 2.7374808 -0.2162473 -0.2712651 -0.1566150 2.4030085 16 Sr 2.6571845 0.0000000 -0.0000000 0.0000000 2.9783698 0.4324946 -0.0000000 0.3132300 2.4030085 17 Sr 2.8980735 0.1390773 -0.3745513 0.1390773 2.7374808 -0.2162473 -0.2712651 -0.1566150 2.4030085 18 Sr 2.8980735 -0.1390773 0.3745513 -0.1390773 2.7374808 -0.2162473 0.2712651 -0.1566150 2.4030085 19 Cd 1.3964220 0.0000000 -0.0000000 0.0000000 1.3964220 -0.0000000 -0.0000000 -0.0000000 3.5047385 20 Cd 1.3964220 0.0000000 -0.0000000 0.0000000 1.3964220 -0.0000000 -0.0000000 -0.0000000 3.5047385 21 Pt 1.5633805 0.0602387 -0.0000000 -0.0602387 1.5633805 -0.0000000 -0.0000000 -0.0000000 2.5056005 22 Pt 1.5633805 -0.0602387 -0.0000000 0.0602387 1.5633805 -0.0000000 -0.0000000 -0.0000000 2.5056005 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) Max drift of fc2: -0.00000000 (xy) -0.00000000 (xy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 7 7 7 ] 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: 0.61, Number of G-points: 305, Lambda: 0.14 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/44) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.72e-04 2.72e-04 3.39e-05 3.39e-05 Number of triplets: 44 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 2.512 ( 0.000 0.000 0.000) 0.000 2.512 ( 0.000 0.000 0.000) 0.000 3.341 ( 0.000 0.000 0.000) 0.000 3.341 ( 0.000 0.000 0.000) 0.000 3.361 ( 0.000 0.000 0.000) 0.000 3.361 ( 0.000 0.000 0.000) 0.000 3.365 ( 0.000 0.000 0.000) 0.000 3.443 ( 0.000 0.000 0.000) 0.000 3.500 ( 0.000 0.000 0.000) 0.000 3.500 ( 0.000 0.000 0.000) 0.000 3.510 ( 0.000 0.000 0.000) 0.000 3.728 ( 0.000 0.000 0.000) 0.000 3.728 ( 0.000 0.000 0.000) 0.000 3.889 ( 0.000 0.000 0.000) 0.000 4.419 ( 0.000 0.000 0.000) 0.000 4.569 ( 0.000 0.000 0.000) 0.000 4.596 ( 0.000 0.000 0.000) 0.000 4.596 ( 0.000 0.000 0.000) 0.000 4.614 ( 0.000 0.000 0.000) 0.000 4.614 ( 0.000 0.000 0.000) 0.000 5.149 ( 0.000 0.000 0.000) 0.000 5.342 ( 0.000 0.000 0.000) 0.000 5.342 ( 0.000 0.000 0.000) 0.000 5.523 ( 0.000 0.000 0.000) 0.000 5.523 ( 0.000 0.000 0.000) 0.000 5.830 ( 0.000 0.000 0.000) 0.000 6.002 ( 0.000 0.000 0.000) 0.000 6.315 ( 0.000 0.000 0.000) 0.000 6.768 ( 0.000 0.000 0.000) 0.000 7.062 ( 0.000 0.000 0.000) 0.000 7.062 ( 0.000 0.000 0.000) 0.000 7.277 ( 0.000 0.000 0.000) 0.000 7.277 ( 0.000 0.000 0.000) 0.000 8.109 ( 0.000 0.000 0.000) 0.000 9.158 ( 0.000 0.000 0.000) 0.000 9.349 ( 0.000 0.000 0.000) 0.000 9.349 ( 0.000 0.000 0.000) 0.000 9.682 ( 0.000 0.000 0.000) 0.000 9.682 ( 0.000 0.000 0.000) 0.000 9.777 ( 0.000 0.000 0.000) 0.000 9.777 ( 0.000 0.000 0.000) 0.000 10.433 ( 0.000 0.000 0.000) 0.000 10.433 ( 0.000 0.000 0.000) 0.000 10.562 ( 0.000 0.000 0.000) 0.000 10.653 ( 0.000 0.000 0.000) 0.000 10.653 ( 0.000 0.000 0.000) 0.000 11.247 ( 0.000 0.000 0.000) 0.000 11.247 ( 0.000 0.000 0.000) 0.000 11.576 ( 0.000 0.000 0.000) 0.000 12.518 ( 0.000 0.000 0.000) 0.000 13.701 ( 0.000 0.000 0.000) 0.000 15.017 ( 0.000 0.000 0.000) 0.000 15.315 ( 0.000 0.000 0.000) 0.000 15.315 ( 0.000 0.000 0.000) 0.000 15.951 ( 0.000 0.000 0.000) 0.000 16.318 ( 0.000 0.000 0.000) 0.000 16.318 ( 0.000 0.000 0.000) 0.000 17.064 ( 0.000 0.000 0.000) 0.000 17.064 ( 0.000 0.000 0.000) 0.000 17.300 ( 0.000 0.000 0.000) 0.000 17.319 ( 0.000 0.000 0.000) 0.000 17.319 ( 0.000 0.000 0.000) 0.000 17.614 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/44) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.72e-04 2.72e-04 3.39e-05 3.39e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.479 ( 12.600 7.275 19.907) 24.657 0.571 ( 17.672 10.203 17.748) 27.044 1.088 ( 31.081 17.945 35.904) 50.765 2.502 ( -0.969 -0.560 -0.887) 1.428 2.516 ( 0.318 0.183 -0.744) 0.829 3.223 ( -8.966 -5.176 -4.920) 11.462 3.244 ( -5.695 -3.288 -2.781) 7.140 3.338 ( -1.163 -0.672 -1.834) 2.273 3.360 ( -0.127 -0.073 -4.438) 4.440 3.386 ( -1.535 -0.886 2.317) 2.917 3.404 ( -2.815 -1.626 3.115) 4.503 3.504 ( 0.787 0.454 1.631) 1.867 3.508 ( 2.183 1.260 -0.110) 2.523 3.692 ( -2.761 -1.594 11.651) 12.079 3.832 ( 3.728 2.153 1.268) 4.488 3.851 ( 5.648 3.261 3.529) 7.415 3.929 ( 1.004 0.580 4.747) 4.887 4.262 ( 4.391 2.535 -24.815) 25.328 4.374 ( -10.797 -6.233 -3.203) 12.872 4.600 ( 1.486 0.858 -2.418) 2.965 4.603 ( -0.919 -0.531 -0.296) 1.102 4.756 ( 4.432 2.559 0.227) 5.123 4.968 ( 7.830 4.520 -10.247) 13.665 5.172 ( -6.715 -3.877 2.766) 8.232 5.276 ( -1.248 -0.721 5.336) 5.527 5.436 ( -3.782 -2.184 -4.685) 6.405 5.547 ( 1.234 0.712 -0.936) 1.704 5.740 ( 21.507 12.417 -30.920) 39.658 5.858 ( 1.141 0.659 2.292) 2.643 6.048 ( 0.828 0.478 6.236) 6.309 6.688 ( -6.293 -3.633 -2.375) 7.644 6.793 ( -14.294 -8.253 17.372) 23.963 7.022 ( -6.752 -3.898 5.651) 9.629 7.074 ( -2.250 -1.299 5.850) 6.401 7.240 ( 3.828 2.210 -12.179) 12.957 7.264 ( 2.745 1.585 -5.974) 6.763 8.176 ( 4.684 2.704 2.094) 5.800 9.099 ( -6.792 -3.921 -1.348) 7.958 9.302 ( 1.421 0.821 -2.387) 2.897 9.474 ( 3.957 2.285 -11.020) 11.930 9.634 ( -2.774 -1.602 -10.342) 10.827 9.640 ( -4.259 -2.459 4.229) 6.486 9.859 ( 2.503 1.445 14.961) 15.238 9.983 ( 10.639 6.143 -7.070) 14.174 10.419 ( -8.681 -5.012 3.598) 10.650 10.421 ( -1.168 -0.674 0.723) 1.530 10.540 ( 5.198 3.001 5.005) 7.815 10.773 ( 6.969 4.023 -4.703) 9.320 10.857 ( 10.476 6.048 2.568) 12.366 11.230 ( -0.577 -0.333 -0.993) 1.196 11.291 ( 4.941 2.853 -14.058) 15.171 12.062 ( -16.693 -9.638 12.659) 23.061 12.612 ( 0.785 0.453 11.075) 11.112 13.640 ( -2.748 -1.587 -5.359) 6.228 15.220 ( -4.253 -2.455 14.866) 15.656 15.390 ( 5.016 2.896 3.401) 6.716 15.839 ( -12.213 -7.051 20.940) 25.246 15.961 ( 2.152 1.242 -2.025) 3.205 16.270 ( -3.365 -1.943 -1.307) 4.100 16.993 ( -3.905 -2.255 -4.754) 6.552 17.084 ( 1.329 0.767 0.836) 1.748 17.310 ( 0.372 0.215 -2.008) 2.053 17.322 ( 0.528 0.305 2.631) 2.701 17.390 ( 3.871 2.235 4.652) 6.452 17.606 ( 0.225 0.130 -1.635) 1.655 17.941 ( 10.323 5.960 -15.457) 19.520 ======================= Grid point 2 (3/44) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.72e-04 2.72e-04 3.39e-05 3.39e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.994 ( 14.876 8.589 19.549) 26.024 1.133 ( 17.296 9.986 16.948) 26.193 2.076 ( 25.435 14.685 31.472) 43.047 2.414 ( -5.482 -3.165 -4.880) 7.992 2.440 ( -7.469 -4.312 -4.821) 9.880 2.995 ( -5.014 -2.895 -3.878) 6.969 3.114 ( -4.197 -2.423 -0.428) 4.865 3.273 ( -1.138 -0.657 -4.812) 4.989 3.275 ( -0.881 -0.509 -2.740) 2.923 3.397 ( -3.974 -2.294 5.591) 7.233 3.448 ( 2.354 1.359 1.887) 3.309 3.554 ( 2.364 1.365 0.975) 2.899 3.557 ( 3.921 2.264 -0.973) 4.631 3.769 ( -1.645 -0.950 6.940) 7.196 3.868 ( -1.553 -0.897 3.937) 4.326 3.935 ( -2.694 -1.555 1.726) 3.557 4.054 ( 3.721 2.148 -23.093) 23.489 4.064 ( 5.375 3.103 3.801) 7.278 4.136 ( -5.742 -3.315 -5.045) 8.332 4.560 ( 1.933 1.116 -9.500) 9.759 4.580 ( 0.221 0.128 -1.339) 1.363 4.777 ( -1.806 -1.043 -2.505) 3.259 4.977 ( -7.144 -4.125 -2.049) 8.500 5.015 ( 4.324 2.497 -3.097) 5.875 5.315 ( -3.519 -2.032 -1.113) 4.213 5.421 ( -0.125 -0.072 13.549) 13.550 5.527 ( -1.583 -0.914 -1.360) 2.278 5.759 ( 10.343 5.972 -18.432) 21.964 5.928 ( 4.806 2.775 0.086) 5.550 6.179 ( 0.978 0.564 11.517) 11.572 6.485 ( -10.949 -6.321 -1.115) 12.692 6.687 ( -6.244 -3.605 -0.986) 7.277 6.962 ( -9.899 -5.715 12.728) 17.107 7.115 ( -1.293 -0.747 4.802) 5.029 7.144 ( 3.944 2.277 -13.755) 14.489 7.251 ( 6.082 3.511 -10.596) 12.712 8.317 ( 6.829 3.942 1.317) 7.994 8.891 ( -10.088 -5.824 -2.748) 11.968 9.346 ( 2.512 1.450 -1.110) 3.105 9.371 ( -4.051 -2.339 -2.951) 5.530 9.475 ( 1.051 0.607 -8.524) 8.610 9.646 ( -1.963 -1.133 4.312) 4.871 10.099 ( -1.710 -0.987 20.131) 20.227 10.110 ( 10.574 6.105 -8.117) 14.662 10.344 ( -2.895 -1.672 4.146) 5.326 10.429 ( -0.130 -0.075 3.513) 3.516 10.707 ( 5.072 2.928 4.439) 7.349 10.848 ( 3.938 2.274 -2.184) 5.045 11.005 ( 1.239 0.715 -1.479) 2.058 11.179 ( -0.826 -0.477 -10.801) 10.843 11.274 ( 5.877 3.393 3.402) 7.592 11.873 ( -8.613 -4.972 -1.531) 10.062 12.784 ( 2.088 1.205 12.299) 12.533 13.472 ( -4.635 -2.676 -9.532) 10.932 15.353 ( 2.485 1.435 9.295) 9.728 15.557 ( 6.309 3.643 2.827) 7.815 15.854 ( -6.898 -3.982 12.620) 14.923 15.964 ( 0.992 0.573 -4.479) 4.623 16.210 ( -0.021 -0.012 0.662) 0.663 16.810 ( -6.703 -3.870 -7.174) 10.554 17.131 ( 1.540 0.889 1.969) 2.653 17.286 ( 0.169 0.097 -2.927) 2.934 17.381 ( 0.859 0.496 4.405) 4.515 17.559 ( 5.264 3.039 6.838) 9.149 17.581 ( 0.159 0.092 -3.355) 3.360 17.941 ( 2.917 1.684 -6.929) 7.704 ======================= Grid point 3 (4/44) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.72e-04 2.72e-04 3.39e-05 3.39e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.538 ( 16.504 9.528 17.468) 25.851 1.660 ( 15.612 9.014 14.537) 23.158 2.077 ( -16.089 -9.289 -11.935) 22.082 2.128 ( -11.858 -6.846 -11.780) 18.063 2.789 ( 10.156 5.863 19.718) 22.942 2.950 ( 2.115 1.221 -3.807) 4.523 3.103 ( 0.207 0.119 4.912) 4.918 3.185 ( -0.463 -0.267 -6.379) 6.401 3.268 ( 5.049 2.915 -3.886) 7.007 3.364 ( -7.159 -4.134 5.941) 10.180 3.521 ( 2.619 1.512 2.798) 4.120 3.607 ( 1.968 1.136 -3.971) 4.575 3.654 ( 2.416 1.395 7.514) 8.015 3.768 ( -3.737 -2.158 -8.237) 9.299 3.794 ( -0.264 -0.152 2.628) 2.645 3.895 ( -1.535 -0.886 5.835) 6.098 3.911 ( 2.957 1.707 -14.722) 15.113 3.983 ( -6.762 -3.904 -2.196) 8.111 4.218 ( 4.406 2.544 6.110) 7.951 4.410 ( -4.544 -2.624 -10.104) 11.386 4.597 ( 2.553 1.474 -0.391) 2.974 4.664 ( -2.972 -1.716 -2.660) 4.342 4.936 ( 1.151 0.665 1.898) 2.317 5.007 ( -2.129 -1.229 -2.059) 3.207 5.323 ( 2.686 1.551 3.262) 4.501 5.436 ( -2.855 -1.648 -4.116) 5.273 5.582 ( -2.959 -1.708 15.773) 16.139 5.700 ( 5.313 3.067 -16.439) 17.546 6.062 ( 9.382 5.416 -1.448) 10.929 6.257 ( -11.612 -6.704 1.202) 13.462 6.351 ( 1.369 0.791 12.453) 12.553 6.530 ( -3.010 -1.738 -9.287) 9.916 6.955 ( -10.427 -6.020 19.509) 22.925 7.023 ( 9.253 5.342 -23.342) 25.671 7.188 ( -6.330 -3.655 15.621) 17.246 7.236 ( 7.467 4.311 -14.507) 16.876 8.475 ( 7.841 4.527 0.960) 9.105 8.663 ( -9.359 -5.403 -2.099) 11.009 9.290 ( -4.360 -2.517 4.343) 6.649 9.306 ( 1.627 0.939 -7.392) 7.627 9.523 ( 6.139 3.545 -0.881) 7.144 9.621 ( -4.732 -2.732 2.103) 5.854 10.188 ( 11.740 6.778 -15.309) 20.448 10.207 ( -11.750 -6.784 20.414) 24.512 10.434 ( 4.629 2.673 4.055) 6.709 10.489 ( 0.577 0.333 2.645) 2.728 10.828 ( 1.382 0.798 3.535) 3.878 10.860 ( 1.082 0.625 -3.501) 3.717 10.956 ( 1.019 0.588 -4.145) 4.309 11.022 ( -4.460 -2.575 -4.093) 6.578 11.482 ( 6.785 3.918 6.745) 10.338 11.685 ( -5.894 -3.403 -5.963) 9.048 12.996 ( 3.893 2.248 12.650) 13.425 13.239 ( -5.053 -2.917 -11.946) 13.295 15.526 ( 4.170 2.407 6.914) 8.425 15.639 ( 0.606 0.350 -2.945) 3.027 15.869 ( -4.984 -2.878 9.225) 10.873 15.898 ( 1.050 0.606 -6.590) 6.700 16.327 ( 7.059 4.076 5.379) 9.766 16.568 ( -8.241 -4.758 -7.460) 12.091 17.189 ( 1.167 0.674 2.922) 3.218 17.244 ( -0.499 -0.288 -3.252) 3.303 17.457 ( 0.780 0.450 5.114) 5.193 17.529 ( -0.313 -0.181 -4.713) 4.727 17.741 ( 4.149 2.396 6.891) 8.393 17.878 ( -1.303 -0.753 -6.175) 6.355 ======================= Grid point 8 (5/44) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.72e-04 2.72e-04 3.39e-05 3.39e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.791 ( -0.000 10.697 24.113) 26.379 0.834 ( -0.000 13.321 23.432) 26.954 1.594 ( -0.000 22.328 47.251) 52.261 2.501 ( 0.000 -0.633 0.149) 0.651 2.513 ( -0.000 1.024 -0.952) 1.398 3.200 ( 0.000 -2.863 -5.530) 6.227 3.227 ( 0.000 -4.251 -3.110) 5.267 3.244 ( 0.000 -5.122 -5.277) 7.354 3.340 ( -0.000 2.366 -5.211) 5.723 3.373 ( 0.000 -0.643 -3.409) 3.469 3.387 ( 0.000 -11.343 4.936) 12.370 3.532 ( -0.000 1.399 2.389) 2.768 3.566 ( -0.000 5.243 0.317) 5.253 3.740 ( 0.000 -1.903 -5.273) 5.606 3.857 ( 0.000 -3.785 10.903) 11.541 3.911 ( -0.000 4.466 7.544) 8.767 3.982 ( -0.000 10.468 -20.547) 23.060 4.016 ( 0.000 -1.517 7.528) 7.679 4.453 ( 0.000 -11.845 -0.028) 11.845 4.464 ( 0.000 -2.246 -6.336) 6.723 4.509 ( 0.000 -1.094 -8.754) 8.822 4.734 ( -0.000 9.589 0.667) 9.612 4.892 ( -0.000 12.430 -6.373) 13.968 5.241 ( 0.000 -1.507 -12.389) 12.480 5.302 ( 0.000 -4.045 4.002) 5.690 5.434 ( -0.000 2.014 11.867) 12.037 5.466 ( -0.000 0.903 -5.469) 5.543 5.546 ( -0.000 5.414 -6.125) 8.175 5.855 ( -0.000 1.747 -2.086) 2.721 6.163 ( -0.000 -0.508 12.037) 12.048 6.645 ( 0.000 -5.695 -4.760) 7.422 6.843 ( 0.000 -9.460 -6.334) 11.385 6.993 ( 0.000 -2.362 -16.493) 16.662 7.149 ( 0.000 -6.622 10.039) 12.026 7.154 ( -0.000 1.648 3.088) 3.500 7.185 ( -0.000 5.207 -7.131) 8.829 8.214 ( -0.000 3.858 4.134) 5.655 9.137 ( 0.000 -5.049 1.088) 5.165 9.287 ( -0.000 3.040 -6.565) 7.235 9.345 ( -0.000 4.912 -0.728) 4.966 9.578 ( -0.000 3.336 -16.824) 17.152 9.613 ( 0.000 -0.957 -0.958) 1.354 9.922 ( -0.000 1.224 3.938) 4.124 10.002 ( -0.000 2.149 13.702) 13.869 10.482 ( 0.000 -4.457 6.743) 8.083 10.526 ( 0.000 -4.706 6.090) 7.696 10.575 ( -0.000 2.793 7.207) 7.729 10.735 ( -0.000 4.937 -0.040) 4.937 10.910 ( -0.000 10.708 5.573) 12.072 11.170 ( 0.000 -1.903 -2.930) 3.493 11.210 ( -0.000 0.486 -5.154) 5.177 12.075 ( 0.000 -10.209 -7.014) 12.386 12.757 ( -0.000 1.449 10.719) 10.817 13.544 ( 0.000 -2.645 -10.306) 10.640 15.375 ( 0.000 -1.258 9.134) 9.220 15.396 ( -0.000 3.645 3.312) 4.925 15.928 ( -0.000 2.459 -3.306) 4.120 16.087 ( 0.000 -14.090 14.315) 20.086 16.298 ( 0.000 -2.844 1.077) 3.041 17.035 ( 0.000 -1.984 -1.227) 2.333 17.055 ( -0.000 0.620 -1.337) 1.473 17.295 ( 0.000 -1.930 0.616) 2.026 17.326 ( 0.000 -1.573 1.821) 2.406 17.383 ( -0.000 1.357 4.847) 5.033 17.582 ( -0.000 0.866 -2.802) 2.933 17.809 ( -0.000 15.243 -7.674) 17.066 ======================= Grid point 9 (6/44) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.72e-04 2.72e-04 3.39e-05 3.39e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.204 ( 5.037 11.309 21.954) 25.204 1.285 ( 7.915 11.367 21.505) 25.580 2.388 ( 4.474 12.868 28.697) 31.766 2.443 ( -4.436 -1.091 2.236) 5.087 2.491 ( -3.691 1.746 4.127) 5.806 2.968 ( -6.758 -2.709 -10.987) 13.181 3.133 ( -2.429 -2.556 -1.384) 3.788 3.186 ( 2.378 -3.965 -3.481) 5.788 3.222 ( -1.101 -3.050 -5.594) 6.466 3.360 ( 6.484 -4.606 -2.883) 8.460 3.435 ( 6.348 -3.336 1.840) 7.403 3.545 ( -0.558 6.906 -3.799) 7.902 3.603 ( -2.081 4.053 2.083) 5.010 3.710 ( 4.192 0.903 -4.802) 6.437 3.873 ( -2.867 3.419 -3.817) 5.872 3.966 ( -2.632 -6.755 7.596) 10.501 3.998 ( -2.256 0.754 3.138) 3.938 4.121 ( 1.029 2.428 7.470) 7.922 4.193 ( -8.995 -1.813 -2.082) 9.409 4.420 ( 2.281 -3.326 -5.569) 6.875 4.497 ( 6.033 -2.731 -2.323) 7.018 4.811 ( -4.125 4.762 -2.667) 6.841 4.944 ( 4.835 7.530 -2.980) 9.432 5.004 ( -5.963 -3.233 -5.989) 9.048 5.302 ( -0.617 -4.787 0.490) 4.851 5.460 ( 6.714 2.267 -8.358) 10.958 5.494 ( 0.940 2.756 -8.589) 9.069 5.616 ( 0.438 -0.267 13.890) 13.900 5.856 ( 3.426 3.150 -4.435) 6.428 6.308 ( 1.043 -0.671 10.771) 10.842 6.506 ( -3.469 -6.224 -4.209) 8.276 6.620 ( -2.314 -5.826 -14.135) 15.463 6.780 ( 4.097 -1.030 -20.490) 20.921 7.082 ( 2.705 10.945 -17.949) 21.196 7.191 ( -5.160 -8.496 15.738) 18.615 7.304 ( -0.736 -2.824 15.375) 15.649 8.320 ( 2.533 3.916 4.091) 6.204 8.997 ( -11.363 -3.772 -0.838) 12.002 9.289 ( 2.340 -1.448 0.623) 2.821 9.309 ( -2.527 -1.600 -8.520) 9.029 9.462 ( 0.963 7.759 -1.497) 7.961 9.690 ( 8.398 2.926 -3.547) 9.574 9.913 ( -2.128 2.266 -4.460) 5.436 10.241 ( 6.710 2.092 10.028) 12.246 10.510 ( -7.023 -6.382 15.017) 17.764 10.523 ( -2.602 -1.273 4.565) 5.407 10.715 ( 3.730 2.410 3.506) 5.658 10.795 ( 2.656 1.647 -0.709) 3.204 10.982 ( -1.058 -0.622 -3.084) 3.319 11.120 ( -2.328 0.437 -3.507) 4.232 11.268 ( 6.607 4.722 7.310) 10.926 11.864 ( -4.570 -6.756 -7.699) 11.216 12.908 ( 1.602 2.791 9.561) 10.088 13.353 ( -2.136 -2.878 -13.874) 14.330 15.452 ( -0.162 3.651 6.241) 7.232 15.537 ( 4.583 3.124 3.128) 6.368 15.900 ( -1.106 0.376 -2.560) 2.814 16.141 ( -5.272 -1.631 11.626) 12.869 16.238 ( -3.511 -4.568 4.418) 7.260 16.859 ( -11.119 -2.828 -2.273) 11.696 17.116 ( 4.100 0.433 0.532) 4.157 17.254 ( -1.182 0.630 -2.575) 2.902 17.415 ( 3.932 -1.609 3.314) 5.388 17.494 ( 4.177 -1.159 2.507) 5.008 17.573 ( 3.442 2.465 -0.559) 4.271 17.850 ( 1.584 6.802 -5.723) 9.029 ======================= Grid point 10 (7/44) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.72e-04 2.72e-04 3.39e-05 3.39e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.662 ( 9.430 11.938 18.177) 23.703 1.758 ( 9.517 9.144 18.097) 22.398 2.128 ( -18.121 -6.492 -12.042) 22.705 2.169 ( -16.766 -4.766 -7.202) 18.860 2.861 ( 2.807 0.275 -4.754) 5.527 2.943 ( 2.713 -0.397 9.630) 10.013 3.096 ( -0.178 -2.407 -6.431) 6.869 3.161 ( 2.134 -1.682 6.638) 7.173 3.194 ( 2.905 4.674 -0.503) 5.526 3.426 ( 8.610 -3.144 0.735) 9.195 3.524 ( -1.277 2.425 1.311) 3.038 3.591 ( 1.293 5.387 2.846) 6.228 3.666 ( -6.668 -3.938 -4.541) 8.977 3.680 ( 7.380 5.218 4.558) 10.123 3.778 ( -1.182 -2.368 -3.567) 4.441 3.822 ( -3.222 1.658 -4.067) 5.447 4.033 ( -4.837 -2.120 8.045) 9.623 4.086 ( -8.568 -1.622 3.217) 9.294 4.284 ( 3.400 1.306 9.950) 10.595 4.344 ( -1.800 -4.645 -3.696) 6.203 4.568 ( 4.488 2.014 1.651) 5.190 4.667 ( -3.647 -0.394 -4.481) 5.791 4.933 ( 0.920 0.254 -1.117) 1.470 5.003 ( -1.252 -0.166 -0.934) 1.571 5.313 ( 4.630 3.576 -1.096) 5.952 5.395 ( -1.245 -0.541 -7.567) 7.688 5.461 ( 4.605 2.424 -9.102) 10.485 5.769 ( -0.111 -3.729 13.554) 14.058 5.933 ( 8.587 5.727 -3.508) 10.901 6.331 ( -6.946 -6.558 -6.593) 11.607 6.370 ( 0.080 -3.115 -12.946) 13.316 6.439 ( 2.764 -0.164 6.270) 6.854 6.622 ( 9.479 0.530 -20.412) 22.512 7.007 ( 4.841 8.896 -17.647) 20.347 7.242 ( -5.384 -10.518 18.598) 22.034 7.451 ( -4.889 -0.283 16.918) 17.612 8.456 ( 4.625 4.451 3.798) 7.458 8.777 ( -12.019 -2.978 -0.110) 12.383 9.178 ( 1.046 -1.559 -7.610) 7.838 9.324 ( 0.848 -4.038 5.109) 6.567 9.562 ( 0.602 9.795 1.890) 9.994 9.768 ( -7.782 1.319 3.146) 8.496 9.828 ( 11.942 6.835 -18.318) 22.910 10.370 ( 0.184 -1.028 0.403) 1.119 10.509 ( -1.099 -5.437 -0.017) 5.547 10.602 ( -5.927 -5.380 19.483) 21.064 10.735 ( 4.752 -2.804 -5.517) 7.803 10.848 ( 0.876 -1.130 4.482) 4.705 10.938 ( 0.531 5.715 -1.993) 6.075 11.060 ( -3.436 0.893 -0.386) 3.571 11.519 ( 5.593 3.400 10.439) 12.321 11.656 ( -4.761 -4.695 -6.667) 9.443 13.090 ( 4.187 3.168 8.852) 10.292 13.108 ( -3.054 -2.181 -15.601) 16.046 15.574 ( 2.602 4.480 2.743) 5.862 15.607 ( 0.043 2.869 -2.008) 3.502 15.839 ( -1.983 -0.491 -2.698) 3.384 16.087 ( -10.523 -4.506 8.874) 14.484 16.370 ( 5.069 2.798 10.943) 12.381 16.628 ( -12.334 -3.613 -2.019) 13.010 17.184 ( 2.904 0.271 -0.746) 3.010 17.216 ( -0.268 1.032 -1.065) 1.507 17.462 ( 1.386 -1.342 -3.043) 3.603 17.508 ( 0.418 0.265 3.029) 3.069 17.724 ( 7.850 0.976 1.536) 8.058 17.823 ( -0.888 1.766 -4.210) 4.651 ======================= Grid point 11 (8/44) ======================= q-point: (-0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.72e-04 2.72e-04 3.39e-05 3.39e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.570 ( -21.411 -5.247 -14.696) 26.494 1.732 ( -21.442 -6.069 -8.352) 23.798 2.114 ( 10.950 10.666 13.044) 20.095 2.201 ( 8.294 7.772 13.887) 17.946 2.734 ( -12.149 -4.178 -9.848) 16.188 2.950 ( 2.089 -4.383 -2.213) 5.336 2.993 ( 2.297 -4.041 -7.574) 8.886 3.221 ( 2.209 -0.331 2.681) 3.490 3.297 ( 1.383 1.775 1.533) 2.723 3.388 ( -9.084 -4.021 1.295) 10.018 3.517 ( 0.660 4.340 -6.655) 7.972 3.524 ( 1.857 -2.612 -2.548) 4.094 3.675 ( 0.632 2.006 0.994) 2.326 3.751 ( -2.252 0.740 -2.004) 3.104 3.762 ( 4.082 1.343 0.817) 4.374 3.898 ( -7.615 -1.504 -0.333) 7.770 3.962 ( 5.694 5.565 3.024) 8.517 4.143 ( -1.997 -5.630 11.269) 12.754 4.277 ( -4.700 -0.300 11.825) 12.728 4.496 ( 4.826 2.219 10.473) 11.743 4.606 ( -0.432 -1.136 0.973) 1.557 4.696 ( 3.226 3.663 4.424) 6.587 4.924 ( -2.892 -2.082 -2.337) 4.261 4.974 ( 5.317 0.246 -0.497) 5.345 5.275 ( -0.950 -1.877 -6.215) 6.561 5.340 ( 5.558 1.617 -13.927) 15.082 5.505 ( -0.330 8.268 3.868) 9.134 5.901 ( 0.923 -5.948 14.484) 15.685 6.067 ( -2.206 -3.204 -14.850) 15.351 6.107 ( 11.406 5.835 -1.637) 12.915 6.231 ( -3.064 -3.546 -3.560) 5.885 6.534 ( 4.331 0.340 -0.083) 4.345 6.586 ( 13.624 1.504 -15.103) 20.396 6.952 ( 5.729 5.509 -14.055) 16.147 7.290 ( -4.007 -11.380 15.600) 19.721 7.547 ( -10.206 2.890 14.907) 18.296 8.596 ( -11.059 -2.908 2.209) 11.646 8.635 ( 6.888 5.892 4.157) 9.972 9.140 ( 6.244 -1.759 -4.522) 7.908 9.383 ( 0.284 -2.195 7.485) 7.806 9.608 ( -2.660 0.189 -7.336) 7.805 9.676 ( -3.850 9.425 2.290) 10.435 9.896 ( 7.024 8.386 -10.024) 14.837 10.302 ( -3.785 -0.960 -4.433) 5.907 10.379 ( -1.939 -8.761 -5.414) 10.480 10.525 ( -3.368 -10.109 0.239) 10.658 10.821 ( -0.640 0.678 5.117) 5.201 10.908 ( -0.993 -0.114 4.535) 4.644 10.996 ( -0.791 0.056 0.711) 1.065 11.091 ( 3.861 5.576 7.992) 10.482 11.470 ( -5.731 -4.182 -5.139) 8.760 11.718 ( 2.550 1.544 7.816) 8.365 12.861 ( -2.581 -0.820 -15.086) 15.327 13.298 ( 6.252 2.793 7.516) 10.168 15.494 ( -5.471 -0.214 -7.547) 9.323 15.681 ( 0.659 3.510 0.829) 3.666 15.777 ( -2.136 0.001 -3.273) 3.908 16.029 ( -5.350 -2.306 7.445) 9.454 16.393 ( -11.751 -4.149 -0.661) 12.479 16.628 ( 5.821 5.014 10.995) 13.413 17.155 ( -0.234 -0.216 -3.328) 3.343 17.267 ( 1.566 1.009 2.220) 2.898 17.410 ( -0.818 0.000 -3.678) 3.768 17.555 ( 1.267 -2.179 1.849) 3.126 17.692 ( -2.794 -0.578 -6.243) 6.864 17.894 ( 5.136 0.598 3.045) 6.000 ======================= Grid point 12 (9/44) ======================= q-point: (-0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.72e-04 2.72e-04 3.39e-05 3.39e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.049 ( -21.852 -3.052 -10.439) 24.409 1.247 ( -24.510 -4.010 -6.474) 25.666 2.151 ( -33.733 -7.533 -14.021) 37.299 2.429 ( 4.191 3.235 5.307) 7.497 2.481 ( 3.164 6.068 6.905) 9.721 2.938 ( 6.882 2.102 -4.393) 8.431 3.002 ( 10.551 -4.624 -0.093) 11.520 3.243 ( -1.898 -1.927 -0.326) 2.725 3.284 ( 1.557 -0.758 1.616) 2.369 3.386 ( 0.000 -1.159 4.077) 4.239 3.465 ( -2.054 3.421 -3.436) 5.266 3.500 ( 2.654 -0.684 -4.636) 5.386 3.638 ( -4.438 1.222 -0.921) 4.694 3.720 ( -1.359 -0.145 -0.639) 1.509 3.807 ( -1.102 -0.854 -1.043) 1.741 3.928 ( 3.136 7.555 0.787) 8.218 4.074 ( 5.920 2.827 0.362) 6.570 4.083 ( -3.811 -8.851 1.866) 9.815 4.431 ( -5.095 -0.059 18.895) 19.570 4.538 ( 0.671 -3.709 0.638) 3.823 4.713 ( -5.041 -3.294 8.350) 10.295 4.818 ( 0.815 3.298 1.681) 3.791 4.922 ( 7.084 5.155 1.012) 8.819 5.056 ( 2.658 2.555 0.308) 3.699 5.230 ( 4.588 -2.208 -2.721) 5.773 5.234 ( 4.377 -0.893 -11.453) 12.294 5.592 ( -2.315 6.546 2.017) 7.230 5.874 ( 0.893 -1.405 -10.340) 10.474 6.056 ( -0.801 -5.969 20.001) 20.888 6.123 ( -4.068 -2.075 -1.258) 4.737 6.341 ( 13.537 5.294 -0.322) 14.539 6.548 ( 5.115 0.048 -10.254) 11.459 6.678 ( 14.742 1.693 -7.761) 16.746 6.938 ( 5.786 2.292 -7.523) 9.763 7.302 ( -2.451 -7.399 7.906) 11.102 7.553 ( -12.611 3.042 9.584) 16.129 8.429 ( -11.261 -2.279 1.161) 11.548 8.857 ( 8.394 6.542 3.932) 11.345 9.205 ( 9.170 -5.072 -1.514) 10.588 9.451 ( 0.848 1.985 2.230) 3.103 9.561 ( 0.761 0.218 5.478) 5.535 9.688 ( -4.157 5.891 -2.358) 7.586 9.890 ( -0.247 3.915 -10.050) 10.789 10.175 ( -4.689 0.332 -3.414) 5.810 10.244 ( 2.175 -4.871 -4.032) 6.686 10.430 ( 0.103 -7.344 1.114) 7.429 10.765 ( -9.314 0.677 -0.388) 9.346 10.917 ( -3.091 -0.146 1.763) 3.561 11.021 ( 1.805 -0.184 1.005) 2.074 11.282 ( -5.322 -3.268 -0.903) 6.310 11.348 ( 3.420 1.199 12.813) 13.316 11.794 ( 0.706 1.523 -2.532) 3.038 12.666 ( -1.844 0.117 -10.346) 10.510 13.491 ( 6.639 1.628 4.551) 8.212 15.294 ( -6.995 -1.036 -7.729) 10.476 15.617 ( -9.116 -1.329 -1.598) 9.350 15.722 ( 0.843 0.108 -2.972) 3.092 16.078 ( -1.452 5.819 3.170) 6.784 16.212 ( -5.447 -5.960 0.737) 8.108 16.873 ( 4.822 4.688 8.466) 10.812 17.111 ( -0.512 -0.947 -2.169) 2.422 17.312 ( 0.313 0.770 1.158) 1.425 17.361 ( -1.616 1.229 -1.620) 2.598 17.486 ( -2.234 -5.961 -5.201) 8.221 17.626 ( -1.245 0.573 0.599) 1.496 17.992 ( 3.285 0.114 2.333) 4.031 ======================= Grid point 13 (10/44) ======================= q-point: (-0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.72e-04 2.72e-04 3.39e-05 3.39e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.638 ( -21.889 0.000 0.000) 21.889 0.802 ( -26.444 0.000 0.000) 26.444 1.396 ( -44.579 0.000 0.000) 44.579 2.496 ( 1.080 -0.000 -0.000) 1.080 2.541 ( -1.349 0.000 0.000) 1.349 3.116 ( 13.823 -0.000 -0.000) 13.823 3.159 ( 11.068 -0.000 -0.000) 11.068 3.239 ( 4.255 -0.000 -0.000) 4.255 3.319 ( 2.154 -0.000 -0.000) 2.154 3.388 ( -1.406 0.000 0.000) 1.406 3.425 ( -2.914 0.000 0.000) 2.914 3.496 ( 1.038 -0.000 -0.000) 1.038 3.569 ( -4.739 0.000 0.000) 4.739 3.666 ( -4.777 0.000 0.000) 4.777 3.806 ( 1.926 -0.000 -0.000) 1.926 3.920 ( -6.197 0.000 0.000) 6.197 3.971 ( -5.926 0.000 0.000) 5.926 4.255 ( 12.459 -0.000 -0.000) 12.459 4.530 ( 1.412 -0.000 -0.000) 1.412 4.580 ( -0.862 0.000 0.000) 0.862 4.581 ( -7.077 0.000 0.000) 7.077 4.823 ( -3.858 0.000 0.000) 3.858 5.027 ( 1.779 -0.000 -0.000) 1.779 5.107 ( 0.960 -0.000 -0.000) 0.960 5.199 ( 6.819 -0.000 -0.000) 6.819 5.364 ( 9.727 -0.000 -0.000) 9.727 5.591 ( -3.084 0.000 0.000) 3.084 5.824 ( 1.335 -0.000 -0.000) 1.335 6.046 ( -3.398 0.000 0.000) 3.398 6.296 ( 3.663 -0.000 -0.000) 3.663 6.362 ( -2.339 0.000 0.000) 2.339 6.586 ( 10.993 -0.000 -0.000) 10.993 6.851 ( 12.997 -0.000 -0.000) 12.997 6.983 ( 4.885 -0.000 -0.000) 4.885 7.291 ( -1.224 0.000 0.000) 1.224 7.450 ( -10.757 0.000 0.000) 10.757 8.263 ( -9.559 0.000 0.000) 9.559 9.043 ( 7.140 -0.000 -0.000) 7.140 9.271 ( 5.927 -0.000 -0.000) 5.927 9.561 ( 6.628 -0.000 -0.000) 6.628 9.591 ( -4.384 0.000 0.000) 4.384 9.700 ( 3.690 -0.000 -0.000) 3.690 9.759 ( -4.260 0.000 0.000) 4.260 10.085 ( -4.611 0.000 0.000) 4.611 10.285 ( 7.683 -0.000 -0.000) 7.683 10.423 ( 1.189 -0.000 -0.000) 1.189 10.608 ( -10.021 0.000 0.000) 10.021 10.871 ( -3.784 0.000 0.000) 3.784 10.979 ( -8.559 0.000 0.000) 8.559 11.209 ( 0.739 -0.000 -0.000) 0.739 11.607 ( 8.572 -0.000 -0.000) 8.572 11.672 ( -5.725 0.000 0.000) 5.725 12.569 ( -2.341 0.000 0.000) 2.341 13.618 ( 5.268 -0.000 -0.000) 5.268 15.120 ( -6.611 0.000 0.000) 6.611 15.453 ( -8.704 0.000 0.000) 8.704 15.703 ( -0.302 0.000 0.000) 0.302 16.038 ( -6.516 0.000 0.000) 6.516 16.223 ( 5.238 -0.000 -0.000) 5.238 17.025 ( 3.165 -0.000 -0.000) 3.165 17.074 ( -0.667 0.000 0.000) 0.667 17.313 ( -0.699 0.000 0.000) 0.699 17.354 ( -1.884 0.000 0.000) 1.884 17.358 ( -2.425 0.000 0.000) 2.425 17.622 ( -0.552 0.000 0.000) 0.552 18.055 ( 2.344 -0.000 -0.000) 2.344 ======================= Grid point 16 (11/44) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.72e-04 2.72e-04 3.39e-05 3.39e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.531 ( -0.000 10.469 21.270) 23.707 1.577 ( -0.000 10.895 19.826) 22.622 2.456 ( 0.000 -2.180 -4.765) 5.240 2.545 ( -0.000 -0.138 5.360) 5.362 2.790 ( 0.000 -5.908 -21.123) 21.933 2.876 ( -0.000 4.540 15.527) 16.177 3.053 ( 0.000 -2.142 -4.092) 4.619 3.109 ( 0.000 -2.131 -8.752) 9.007 3.156 ( -0.000 3.877 6.516) 7.582 3.301 ( -0.000 3.888 8.190) 9.066 3.359 ( 0.000 -8.817 7.686) 11.697 3.545 ( -0.000 7.082 -7.228) 10.119 3.646 ( -0.000 8.144 -3.132) 8.726 3.703 ( 0.000 -2.860 2.646) 3.897 3.921 ( -0.000 7.058 -0.940) 7.120 4.003 ( 0.000 -8.900 4.314) 9.890 4.119 ( 0.000 -1.167 12.044) 12.100 4.180 ( 0.000 -6.243 -4.299) 7.580 4.238 ( -0.000 2.512 8.144) 8.522 4.321 ( 0.000 -5.827 -1.536) 6.026 4.431 ( -0.000 4.748 3.198) 5.724 4.808 ( 0.000 -1.826 -10.997) 11.147 4.956 ( 0.000 -0.819 -4.511) 4.585 4.961 ( -0.000 8.109 2.512) 8.489 5.250 ( 0.000 -2.920 -6.384) 7.020 5.350 ( -0.000 2.697 0.004) 2.697 5.405 ( -0.000 0.748 -8.939) 8.970 5.764 ( 0.000 -3.604 9.585) 10.240 5.799 ( -0.000 5.644 -2.619) 6.222 6.336 ( 0.000 -3.800 -21.261) 21.598 6.392 ( 0.000 -0.919 5.657) 5.731 6.424 ( 0.000 -5.167 -6.370) 8.203 6.516 ( 0.000 -3.012 -17.681) 17.936 6.929 ( -0.000 10.884 -18.612) 21.561 7.330 ( 0.000 -9.979 14.009) 17.199 7.511 ( 0.000 -1.722 20.892) 20.963 8.385 ( -0.000 2.882 4.413) 5.270 9.067 ( 0.000 -6.243 1.563) 6.435 9.205 ( 0.000 -0.382 -12.237) 12.243 9.300 ( -0.000 5.308 1.551) 5.530 9.427 ( -0.000 5.799 -6.051) 8.381 9.633 ( -0.000 5.538 1.820) 5.829 9.940 ( -0.000 0.801 -1.837) 2.004 10.321 ( -0.000 3.436 7.503) 8.252 10.523 ( 0.000 -6.288 -0.832) 6.343 10.665 ( 0.000 -0.704 -9.435) 9.462 10.705 ( 0.000 -5.150 15.509) 16.342 10.833 ( -0.000 1.453 6.301) 6.466 10.941 ( 0.000 -0.973 -2.830) 2.993 11.126 ( 0.000 -0.170 0.988) 1.002 11.400 ( -0.000 6.007 14.072) 15.301 11.736 ( 0.000 -5.890 -8.273) 10.156 13.023 ( -0.000 3.409 7.183) 7.951 13.157 ( 0.000 -2.296 -16.788) 16.944 15.534 ( -0.000 4.564 0.551) 4.597 15.585 ( -0.000 3.109 5.016) 5.902 15.899 ( -0.000 3.604 -2.765) 4.542 16.281 ( 0.000 -2.388 13.145) 13.360 16.307 ( 0.000 -5.387 5.678) 7.827 16.980 ( 0.000 -4.833 2.630) 5.503 17.024 ( -0.000 1.908 -2.591) 3.217 17.274 ( -0.000 0.229 -1.377) 1.396 17.333 ( 0.000 -2.163 1.268) 2.507 17.529 ( -0.000 3.016 -4.225) 5.192 17.544 ( -0.000 1.267 5.469) 5.614 17.835 ( -0.000 4.144 -4.721) 6.281 ======================= Grid point 17 (12/44) ======================= q-point: ( 0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.72e-04 2.72e-04 3.39e-05 3.39e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.887 ( 3.377 11.192 17.398) 20.961 1.941 ( 5.420 8.001 17.254) 19.776 2.183 ( -15.088 -4.655 -13.613) 20.848 2.348 ( -17.930 -1.714 -3.361) 18.323 2.757 ( 7.457 -0.869 0.349) 7.515 2.878 ( 1.201 -5.928 -4.874) 7.768 2.974 ( 0.229 -3.281 -9.689) 10.232 3.065 ( 8.705 -0.776 -3.022) 9.247 3.181 ( 2.065 -1.116 -0.924) 2.522 3.411 ( 3.003 -4.296 7.104) 8.828 3.502 ( -0.017 3.637 -5.681) 6.745 3.645 ( -1.566 -0.437 3.925) 4.249 3.683 ( 1.865 -1.515 3.716) 4.425 3.707 ( 1.406 8.932 -4.085) 9.922 3.881 ( -7.666 3.105 10.259) 13.178 3.952 ( -7.994 4.613 4.927) 10.463 4.168 ( -4.436 -2.061 0.563) 4.924 4.213 ( 1.060 -1.960 11.966) 12.172 4.302 ( -0.062 -2.880 1.240) 3.136 4.365 ( 2.233 0.757 9.333) 9.626 4.548 ( 4.151 1.500 6.465) 7.828 4.654 ( -2.222 -0.558 -4.050) 4.653 4.887 ( -0.474 -1.293 -4.464) 4.672 5.017 ( -1.195 -1.688 0.796) 2.216 5.167 ( 4.201 2.213 -10.422) 11.452 5.298 ( -0.223 0.152 -8.498) 8.502 5.453 ( 3.878 6.856 4.739) 9.193 5.780 ( 3.532 0.410 -1.445) 3.838 5.908 ( 2.338 -0.753 6.751) 7.184 6.052 ( 2.081 -3.544 -22.665) 23.035 6.283 ( 4.547 -0.792 -17.699) 18.291 6.330 ( -1.874 -4.926 -2.162) 5.697 6.439 ( 1.787 -0.401 0.930) 2.054 6.822 ( 2.477 7.626 -14.781) 16.816 7.381 ( -1.749 -9.756 10.717) 14.598 7.751 ( -3.262 0.046 21.829) 22.071 8.480 ( 3.087 2.551 3.945) 5.621 8.928 ( -10.091 -1.343 -1.428) 10.280 9.086 ( -0.500 -1.519 -5.255) 5.493 9.366 ( 1.301 0.866 -0.032) 1.564 9.458 ( 6.382 6.749 -8.146) 12.355 9.735 ( 2.422 6.140 3.043) 7.268 9.910 ( -5.155 4.738 1.553) 7.172 10.400 ( -2.347 2.582 -1.292) 3.720 10.419 ( -0.919 -9.715 -3.143) 10.252 10.508 ( 2.870 -7.398 -10.135) 12.872 10.821 ( -1.076 -5.475 11.665) 12.931 10.912 ( 0.720 1.780 4.996) 5.353 10.949 ( 2.459 4.366 -0.323) 5.022 11.133 ( -3.349 0.500 3.260) 4.701 11.587 ( -2.021 -4.133 -6.047) 7.599 11.651 ( 1.872 2.851 15.962) 16.322 12.919 ( -1.091 -1.193 -17.605) 17.679 13.149 ( 2.925 2.959 5.467) 6.871 15.566 ( 0.507 2.878 -2.460) 3.819 15.656 ( 0.032 3.378 2.085) 3.970 15.872 ( -3.724 2.408 -1.243) 4.606 16.277 ( -7.207 -5.590 6.869) 11.418 16.465 ( 4.279 0.931 12.220) 12.981 16.806 ( -14.217 -2.412 1.519) 14.500 17.114 ( 4.973 0.300 -1.153) 5.114 17.234 ( -1.381 1.794 0.067) 2.265 17.385 ( 3.959 -2.136 -0.516) 4.528 17.510 ( 1.139 1.995 -2.680) 3.530 17.648 ( 4.501 1.611 2.080) 5.214 17.791 ( -0.004 0.081 -4.365) 4.366 ======================= Grid point 18 (13/44) ======================= q-point: (-0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.72e-04 2.72e-04 3.39e-05 3.39e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.701 ( -20.604 -2.798 -9.705) 22.946 1.960 ( -21.841 -2.275 -3.385) 22.218 2.246 ( 5.610 10.368 13.124) 17.641 2.341 ( 5.752 7.601 14.672) 17.496 2.722 ( 2.398 -7.630 -7.505) 10.967 2.808 ( -1.529 -4.702 -8.941) 10.217 2.848 ( -1.043 -2.114 -1.962) 3.067 3.183 ( 10.055 -0.450 -0.816) 10.098 3.227 ( 4.358 0.259 0.372) 4.381 3.466 ( 1.908 0.702 -3.974) 4.464 3.483 ( -1.061 -1.593 0.741) 2.052 3.540 ( -11.458 -1.461 1.518) 11.650 3.676 ( 4.274 -1.445 -2.142) 4.995 3.692 ( 0.644 3.692 -1.206) 3.937 3.844 ( -9.920 -0.612 0.098) 9.940 4.030 ( -1.231 7.080 3.733) 8.098 4.050 ( -10.661 0.017 1.738) 10.802 4.175 ( -2.105 -6.305 1.372) 6.787 4.525 ( 1.116 -1.358 12.449) 12.572 4.555 ( 1.064 5.075 7.208) 8.879 4.625 ( 5.027 2.981 5.156) 7.793 4.732 ( 3.843 0.561 10.339) 11.044 4.843 ( 4.594 -2.823 -4.002) 6.716 4.952 ( -3.448 -4.060 1.314) 5.486 5.121 ( 3.366 2.416 -12.168) 12.854 5.206 ( -0.811 0.177 -4.042) 4.126 5.643 ( 1.070 10.830 -0.018) 10.883 5.797 ( 5.522 -2.679 -14.201) 15.470 5.857 ( 7.076 -3.166 0.171) 7.754 6.033 ( 7.542 -0.976 4.447) 8.810 6.204 ( 4.566 -2.191 -6.074) 7.909 6.273 ( 4.123 -1.961 -4.002) 6.071 6.460 ( 1.910 0.678 -2.570) 3.273 6.778 ( 4.318 3.550 -8.365) 10.061 7.379 ( -2.219 -6.600 5.675) 8.983 7.897 ( -9.115 1.406 14.087) 16.837 8.626 ( 6.781 2.787 3.930) 8.318 8.771 ( -10.028 -1.056 1.283) 10.164 9.022 ( 0.984 -0.898 -2.925) 3.214 9.336 ( 6.889 0.192 -12.677) 14.429 9.533 ( -0.826 2.127 7.375) 7.720 9.858 ( 0.018 6.897 1.269) 7.013 9.918 ( -5.857 7.948 3.000) 10.319 10.209 ( -0.063 -8.880 -10.271) 13.578 10.310 ( -0.678 -0.363 -6.803) 6.847 10.421 ( -2.293 -8.982 1.701) 9.425 10.886 ( 1.857 -0.702 4.191) 4.637 10.980 ( -0.031 0.158 1.827) 1.834 11.027 ( -1.869 1.754 0.170) 2.569 11.157 ( 2.540 2.100 5.866) 6.728 11.458 ( -3.824 -2.642 -3.270) 5.683 11.845 ( -1.765 0.562 11.402) 11.552 12.701 ( -0.607 -0.050 -13.415) 13.429 13.291 ( 5.817 1.704 3.349) 6.926 15.509 ( -5.026 0.502 -3.633) 6.222 15.698 ( 0.345 2.137 -0.053) 2.165 15.819 ( -3.987 1.299 -0.262) 4.201 16.186 ( -8.407 -3.090 4.650) 10.092 16.579 ( -15.395 -2.016 1.126) 15.567 16.694 ( 6.772 2.301 8.057) 10.773 17.122 ( 0.104 0.262 -2.110) 2.128 17.284 ( 1.474 2.189 2.581) 3.691 17.391 ( 0.275 0.007 -0.879) 0.921 17.502 ( 0.900 -1.850 -3.460) 4.025 17.670 ( -1.025 0.169 -2.447) 2.658 17.822 ( 6.875 -0.252 0.637) 6.909 ======================= Grid point 19 (14/44) ======================= q-point: (-0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.72e-04 2.72e-04 3.39e-05 3.39e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.304 ( -22.260 0.000 0.000) 22.260 1.571 ( -24.882 0.000 0.000) 24.882 2.452 ( 1.763 -0.000 -0.000) 1.763 2.516 ( -24.619 0.000 0.000) 24.619 2.576 ( -1.189 0.000 0.000) 1.189 2.706 ( 13.089 -0.000 -0.000) 13.089 2.831 ( 7.627 -0.000 -0.000) 7.627 3.263 ( 1.903 -0.000 -0.000) 1.903 3.336 ( -10.633 0.000 0.000) 10.633 3.350 ( 9.619 -0.000 -0.000) 9.619 3.446 ( -2.689 0.000 0.000) 2.689 3.467 ( 0.561 -0.000 -0.000) 0.561 3.664 ( -1.264 0.000 0.000) 1.264 3.752 ( -2.993 0.000 0.000) 2.993 3.841 ( 10.401 -0.000 -0.000) 10.401 3.911 ( -7.185 0.000 0.000) 7.185 4.060 ( -3.274 0.000 0.000) 3.274 4.108 ( -2.329 0.000 0.000) 2.329 4.526 ( -2.418 0.000 0.000) 2.418 4.616 ( -0.510 0.000 0.000) 0.510 4.814 ( -3.662 0.000 0.000) 3.662 4.825 ( 3.004 -0.000 -0.000) 3.004 4.915 ( 4.114 -0.000 -0.000) 4.114 4.978 ( 9.665 -0.000 -0.000) 9.665 5.042 ( 2.707 -0.000 -0.000) 2.707 5.169 ( -1.158 0.000 0.000) 1.158 5.643 ( 2.152 -0.000 -0.000) 2.152 5.778 ( -0.819 0.000 0.000) 0.819 6.027 ( 13.642 -0.000 -0.000) 13.642 6.166 ( -3.240 0.000 0.000) 3.240 6.234 ( 11.641 -0.000 -0.000) 11.641 6.349 ( 9.428 -0.000 -0.000) 9.428 6.465 ( 4.307 -0.000 -0.000) 4.307 6.816 ( 5.555 -0.000 -0.000) 5.555 7.350 ( -2.355 0.000 0.000) 2.355 7.824 ( -12.610 0.000 0.000) 12.610 8.610 ( -12.173 0.000 0.000) 12.173 8.792 ( 8.718 -0.000 -0.000) 8.718 9.051 ( 5.941 -0.000 -0.000) 5.941 9.356 ( 7.412 -0.000 -0.000) 7.412 9.614 ( 1.407 -0.000 -0.000) 1.407 9.798 ( -8.428 0.000 0.000) 8.428 9.900 ( -5.309 0.000 0.000) 5.309 10.125 ( 3.841 -0.000 -0.000) 3.841 10.287 ( -7.936 0.000 0.000) 7.936 10.330 ( 5.143 -0.000 -0.000) 5.143 10.923 ( -9.113 0.000 0.000) 9.113 10.970 ( 4.431 -0.000 -0.000) 4.431 10.973 ( -2.588 0.000 0.000) 2.588 11.321 ( 9.370 -0.000 -0.000) 9.370 11.350 ( -6.116 0.000 0.000) 6.116 11.856 ( -5.649 0.000 0.000) 5.649 12.610 ( -0.274 0.000 0.000) 0.274 13.420 ( 7.202 -0.000 -0.000) 7.202 15.371 ( -8.981 0.000 0.000) 8.981 15.705 ( 0.004 -0.000 -0.000) 0.004 15.742 ( -7.672 0.000 0.000) 7.672 16.123 ( -1.606 0.000 0.000) 1.606 16.352 ( -14.028 0.000 0.000) 14.028 16.868 ( 7.002 -0.000 -0.000) 7.002 17.100 ( -0.876 0.000 0.000) 0.876 17.327 ( 0.054 -0.000 -0.000) 0.054 17.396 ( -0.435 0.000 0.000) 0.435 17.431 ( -1.961 0.000 0.000) 1.961 17.645 ( -0.818 0.000 0.000) 0.818 17.929 ( 6.245 -0.000 -0.000) 6.245 ======================= Grid point 24 (15/44) ======================= q-point: ( 0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.72e-04 2.72e-04 3.39e-05 3.39e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.101 ( 0.000 -1.995 -7.004) 7.282 2.149 ( -0.000 4.773 7.473) 8.867 2.170 ( -0.000 10.084 15.916) 18.842 2.486 ( 0.000 -0.156 -0.694) 0.711 2.647 ( 0.000 -6.558 -5.483) 8.548 2.813 ( 0.000 -4.213 -10.356) 11.181 2.815 ( 0.000 -0.488 5.920) 5.940 2.942 ( -0.000 1.494 -3.855) 4.135 3.098 ( 0.000 -3.589 -4.149) 5.486 3.390 ( 0.000 -2.286 0.267) 2.301 3.499 ( -0.000 0.229 2.142) 2.154 3.610 ( 0.000 -1.919 -4.646) 5.027 3.702 ( -0.000 2.428 0.519) 2.482 3.758 ( -0.000 1.467 -0.986) 1.768 4.004 ( -0.000 2.040 0.807) 2.194 4.184 ( 0.000 -0.937 0.900) 1.299 4.188 ( 0.000 -1.884 5.359) 5.681 4.283 ( -0.000 0.612 4.779) 4.818 4.394 ( -0.000 8.990 10.909) 14.136 4.441 ( -0.000 0.334 3.891) 3.906 4.653 ( -0.000 1.012 2.192) 2.415 4.679 ( 0.000 -1.257 17.860) 17.904 4.818 ( 0.000 -2.502 -5.925) 6.432 4.988 ( 0.000 -4.639 -2.487) 5.263 5.060 ( -0.000 3.368 -4.718) 5.797 5.224 ( -0.000 2.060 -4.043) 4.537 5.500 ( -0.000 3.010 2.350) 3.818 5.712 ( 0.000 -4.195 -23.842) 24.208 5.776 ( -0.000 5.905 1.185) 6.023 5.923 ( 0.000 -5.222 2.160) 5.651 6.053 ( 0.000 -0.818 -11.172) 11.202 6.287 ( 0.000 -2.598 -1.345) 2.926 6.430 ( -0.000 0.394 0.018) 0.394 6.709 ( -0.000 3.821 -8.573) 9.386 7.414 ( 0.000 -5.868 4.551) 7.426 8.046 ( -0.000 -0.027 19.688) 19.688 8.505 ( -0.000 1.046 2.126) 2.370 8.997 ( -0.000 0.941 -4.692) 4.785 9.000 ( 0.000 -1.378 -2.316) 2.694 9.183 ( -0.000 1.931 -13.850) 13.984 9.618 ( -0.000 6.966 14.816) 16.372 9.747 ( 0.000 -0.485 1.285) 1.374 10.054 ( -0.000 10.975 3.087) 11.401 10.206 ( 0.000 -6.341 -19.051) 20.079 10.313 ( 0.000 -11.750 -1.435) 11.837 10.485 ( -0.000 1.175 2.444) 2.712 10.864 ( 0.000 -4.300 2.672) 5.063 10.959 ( -0.000 2.997 1.839) 3.517 10.964 ( -0.000 1.236 1.877) 2.247 11.206 ( -0.000 0.131 2.970) 2.973 11.513 ( 0.000 -2.330 -3.516) 4.218 11.868 ( -0.000 1.386 15.998) 16.058 12.709 ( 0.000 -0.419 -15.420) 15.426 13.196 ( -0.000 1.747 2.695) 3.212 15.558 ( -0.000 1.465 -1.666) 2.219 15.695 ( -0.000 1.760 0.806) 1.936 15.919 ( -0.000 2.263 -0.530) 2.324 16.364 ( 0.000 -3.439 4.268) 5.481 16.552 ( -0.000 -0.346 7.682) 7.690 17.000 ( 0.000 -2.709 3.368) 4.322 17.007 ( -0.000 1.642 -1.400) 2.157 17.278 ( -0.000 1.782 0.651) 1.897 17.321 ( 0.000 -1.074 0.282) 1.111 17.479 ( -0.000 3.124 -3.576) 4.749 17.658 ( -0.000 0.455 2.209) 2.255 17.722 ( 0.000 -1.671 -4.591) 4.885 ======================= Grid point 25 (16/44) ======================= q-point: (-0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.72e-04 2.72e-04 3.39e-05 3.39e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.897 ( -14.816 0.000 0.000) 14.816 2.203 ( -10.794 0.000 0.000) 10.794 2.379 ( 0.773 -0.000 -0.000) 0.773 2.459 ( -0.363 0.000 0.000) 0.363 2.523 ( 3.537 -0.000 -0.000) 3.537 2.686 ( -1.730 0.000 0.000) 1.730 2.897 ( -1.435 0.000 0.000) 1.435 2.995 ( 10.435 -0.000 -0.000) 10.435 3.132 ( 9.180 -0.000 -0.000) 9.180 3.396 ( 2.565 -0.000 -0.000) 2.565 3.524 ( -2.252 0.000 0.000) 2.252 3.567 ( 3.033 -0.000 -0.000) 3.033 3.698 ( -6.878 0.000 0.000) 6.878 3.712 ( -0.857 0.000 0.000) 0.857 3.990 ( -6.488 0.000 0.000) 6.488 4.133 ( -4.675 0.000 0.000) 4.675 4.167 ( -1.618 0.000 0.000) 1.618 4.227 ( -9.944 0.000 0.000) 9.944 4.533 ( 5.591 -0.000 -0.000) 5.591 4.582 ( 7.670 -0.000 -0.000) 7.670 4.652 ( -5.990 0.000 0.000) 5.990 4.728 ( 2.721 -0.000 -0.000) 2.721 4.842 ( 0.791 -0.000 -0.000) 0.791 4.957 ( 0.361 -0.000 -0.000) 0.361 5.035 ( -1.330 0.000 0.000) 1.330 5.235 ( -1.970 0.000 0.000) 1.970 5.507 ( 4.133 -0.000 -0.000) 4.133 5.619 ( 11.260 -0.000 -0.000) 11.260 5.846 ( -1.835 0.000 0.000) 1.835 5.921 ( 7.054 -0.000 -0.000) 7.054 6.024 ( 5.833 -0.000 -0.000) 5.833 6.260 ( -1.010 0.000 0.000) 1.010 6.437 ( 0.461 -0.000 -0.000) 0.461 6.689 ( 2.411 -0.000 -0.000) 2.411 7.406 ( -1.136 0.000 0.000) 1.136 8.130 ( -6.825 0.000 0.000) 6.825 8.568 ( 5.407 -0.000 -0.000) 5.407 8.883 ( -5.911 0.000 0.000) 5.911 9.013 ( -0.612 0.000 0.000) 0.612 9.134 ( 5.503 -0.000 -0.000) 5.503 9.666 ( -5.728 0.000 0.000) 5.728 9.949 ( -1.881 0.000 0.000) 1.881 9.949 ( 9.088 -0.000 -0.000) 9.088 10.130 ( -7.385 0.000 0.000) 7.385 10.200 ( 1.837 -0.000 -0.000) 1.837 10.480 ( -3.571 0.000 0.000) 3.571 10.872 ( 1.682 -0.000 -0.000) 1.682 10.986 ( 0.438 -0.000 -0.000) 0.438 11.017 ( 3.602 -0.000 -0.000) 3.602 11.206 ( -2.253 0.000 0.000) 2.253 11.467 ( -1.818 0.000 0.000) 1.818 11.975 ( -2.081 0.000 0.000) 2.081 12.600 ( 0.502 -0.000 -0.000) 0.502 13.247 ( 3.461 -0.000 -0.000) 3.461 15.543 ( -1.710 0.000 0.000) 1.710 15.707 ( -0.087 0.000 0.000) 0.087 15.889 ( -4.234 0.000 0.000) 4.234 16.320 ( -6.764 0.000 0.000) 6.764 16.650 ( 6.089 -0.000 -0.000) 6.089 16.814 ( -15.172 0.000 0.000) 15.172 17.096 ( 2.543 -0.000 -0.000) 2.543 17.304 ( 1.105 -0.000 -0.000) 1.105 17.352 ( 3.430 -0.000 -0.000) 3.430 17.467 ( -0.562 0.000 0.000) 0.562 17.662 ( -0.493 0.000 0.000) 0.493 17.728 ( 5.220 -0.000 -0.000) 5.220 ======================= Grid point 57 (17/44) ======================= q-point: ( 0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.72e-04 2.72e-04 3.39e-05 3.39e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.057 ( 0.000 -0.000 28.043) 28.043 1.057 ( 0.000 -0.000 28.043) 28.043 2.030 ( 0.000 -0.000 51.948) 51.948 2.512 ( 0.000 -0.000 0.970) 0.970 2.512 ( -0.000 -0.000 0.970) 0.970 3.199 ( 0.000 0.000 -4.875) 4.875 3.199 ( -0.000 0.000 -4.875) 4.875 3.251 ( -0.000 0.000 -4.365) 4.365 3.267 ( -0.000 0.000 -4.834) 4.834 3.267 ( -0.000 0.000 -4.834) 4.834 3.417 ( -0.000 0.000 -26.249) 26.249 3.553 ( 0.000 -0.000 0.978) 0.978 3.553 ( 0.000 -0.000 0.978) 0.978 3.642 ( 0.000 -0.000 1.506) 1.506 3.857 ( 0.000 -0.000 5.997) 5.997 3.857 ( -0.000 -0.000 5.997) 5.997 4.005 ( 0.000 -0.000 9.681) 9.681 4.202 ( 0.000 -0.000 9.144) 9.144 4.404 ( -0.000 0.000 -9.526) 9.526 4.520 ( 0.000 0.000 -1.952) 1.952 4.520 ( -0.000 -0.000 -1.952) 1.952 4.644 ( 0.000 0.000 -0.356) 0.356 4.644 ( -0.000 -0.000 -0.356) 0.356 5.224 ( 0.000 0.000 -7.007) 7.007 5.224 ( -0.000 0.000 -7.007) 7.007 5.447 ( 0.000 0.000 -3.724) 3.724 5.447 ( -0.000 0.000 -3.724) 3.724 5.559 ( 0.000 -0.000 11.520) 11.520 5.814 ( -0.000 0.000 -1.681) 1.681 6.308 ( 0.000 -0.000 10.341) 10.341 6.600 ( -0.000 0.000 -10.019) 10.019 6.774 ( -0.000 0.000 -15.768) 15.768 6.820 ( -0.000 0.000 -19.976) 19.976 6.820 ( -0.000 0.000 -19.976) 19.976 7.347 ( 0.000 -0.000 13.735) 13.735 7.347 ( 0.000 -0.000 13.735) 13.735 8.259 ( 0.000 -0.000 7.265) 7.265 9.231 ( 0.000 0.000 -1.538) 1.538 9.231 ( -0.000 0.000 -1.538) 1.538 9.231 ( 0.000 -0.000 3.049) 3.049 9.473 ( 0.000 0.000 -9.620) 9.620 9.473 ( -0.000 0.000 -9.620) 9.620 10.048 ( 0.000 -0.000 7.248) 7.248 10.048 ( -0.000 -0.000 7.248) 7.248 10.600 ( 0.000 -0.000 5.287) 5.287 10.600 ( -0.000 -0.000 5.287) 5.287 10.729 ( 0.000 -0.000 4.262) 4.262 10.729 ( 0.000 -0.000 4.262) 4.262 10.922 ( 0.000 -0.000 19.471) 19.471 11.148 ( -0.000 0.000 -3.991) 3.991 11.148 ( -0.000 0.000 -3.991) 3.991 12.024 ( -0.000 0.000 -12.968) 12.968 12.855 ( 0.000 -0.000 8.192) 8.192 13.410 ( -0.000 0.000 -15.118) 15.118 15.439 ( 0.000 -0.000 5.250) 5.250 15.439 ( 0.000 -0.000 5.250) 5.250 15.865 ( -0.000 0.000 -3.415) 3.415 16.345 ( 0.000 -0.000 4.357) 4.357 16.345 ( 0.000 -0.000 4.357) 4.357 17.050 ( 0.000 0.000 -1.181) 1.181 17.050 ( -0.000 0.000 -1.181) 1.181 17.422 ( 0.000 -0.000 3.983) 3.983 17.422 ( 0.000 -0.000 3.983) 3.983 17.432 ( 0.000 -0.000 5.732) 5.732 17.453 ( -0.000 0.000 -3.649) 3.649 17.540 ( -0.000 0.000 -4.305) 4.305 ======================= Grid point 58 (18/44) ======================= q-point: ( 0.29 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.72e-04 2.72e-04 3.39e-05 3.39e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.401 ( 2.398 1.384 25.314) 25.465 1.466 ( 6.184 3.570 26.185) 27.141 2.456 ( -6.420 -3.707 0.227) 7.417 2.521 ( -5.366 -3.098 0.372) 6.207 2.723 ( 8.050 4.647 39.799) 40.870 2.876 ( -7.752 -4.475 -14.775) 17.275 3.123 ( -2.568 -1.482 -4.241) 5.175 3.193 ( -1.088 -0.628 -5.857) 5.990 3.207 ( 1.451 0.838 -3.228) 3.637 3.286 ( 7.563 4.367 -10.998) 14.044 3.307 ( 6.963 4.020 -1.463) 8.173 3.535 ( 0.787 0.454 -2.547) 2.704 3.586 ( 0.051 0.029 3.114) 3.115 3.688 ( -0.694 -0.401 3.981) 4.061 3.831 ( -2.059 -1.189 2.066) 3.150 4.053 ( 0.579 0.334 5.955) 5.992 4.140 ( 1.038 0.600 10.070) 10.141 4.158 ( -10.227 -5.905 -6.128) 13.305 4.296 ( -3.540 -2.044 13.750) 14.344 4.401 ( 0.606 0.350 -2.659) 2.749 4.535 ( -2.304 -1.330 -1.797) 3.210 4.721 ( 1.273 0.735 -2.701) 3.075 4.761 ( 12.761 7.368 -0.403) 14.741 4.981 ( -6.014 -3.472 -8.302) 10.823 5.265 ( 6.577 3.797 -11.240) 13.565 5.350 ( -2.637 -1.522 -1.767) 3.521 5.411 ( 0.144 0.083 -5.500) 5.503 5.699 ( 4.955 2.861 1.209) 5.848 5.826 ( -0.636 -0.367 6.637) 6.677 6.406 ( 0.190 0.110 3.898) 3.905 6.419 ( -0.801 -0.462 -18.450) 18.473 6.529 ( 0.729 0.421 -18.480) 18.500 6.550 ( -4.076 -2.353 -10.288) 11.313 6.711 ( 7.574 4.373 -18.539) 20.498 7.490 ( -3.840 -2.217 17.468) 18.022 7.509 ( -1.408 -0.813 13.624) 13.720 8.363 ( 0.910 0.526 7.657) 7.729 9.044 ( -9.172 -5.295 -4.066) 11.344 9.246 ( -2.967 -1.713 -4.544) 5.691 9.322 ( 6.560 3.787 -1.640) 7.750 9.360 ( 2.460 1.420 3.051) 4.169 9.496 ( 6.951 4.013 -9.385) 12.350 9.968 ( -8.085 -4.668 4.424) 10.331 10.262 ( 6.549 3.781 3.934) 8.524 10.609 ( -1.972 -1.138 4.033) 4.631 10.671 ( 1.702 0.982 1.027) 2.217 10.765 ( 0.379 0.219 -1.451) 1.516 10.793 ( 0.414 0.239 8.488) 8.502 11.008 ( -6.752 -3.899 2.775) 8.276 11.092 ( -1.351 -0.780 -0.742) 1.727 11.312 ( 7.565 4.368 15.218) 17.547 11.827 ( -3.852 -2.224 -10.943) 11.813 12.972 ( 2.413 1.393 7.251) 7.768 13.188 ( -1.521 -0.878 -18.120) 18.205 15.489 ( 0.303 0.175 5.460) 5.471 15.542 ( 2.009 1.160 3.436) 4.145 15.842 ( 1.115 0.644 -2.676) 2.970 16.360 ( -7.272 -4.198 10.335) 13.316 16.378 ( -2.919 -1.685 9.427) 10.011 16.919 ( -8.905 -5.141 -0.899) 10.322 17.104 ( 3.980 2.298 -0.131) 4.597 17.234 ( -5.210 -3.008 -2.055) 6.357 17.476 ( 0.096 0.055 -4.514) 4.516 17.489 ( 0.289 0.167 4.585) 4.597 17.584 ( 6.031 3.482 4.331) 8.201 17.629 ( 8.875 5.124 -5.494) 11.628 ======================= Grid point 59 (19/44) ======================= q-point: ( 0.43 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.72e-04 2.72e-04 3.39e-05 3.39e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.774 ( 6.513 3.760 20.978) 22.285 1.901 ( 6.391 3.690 21.490) 22.722 2.137 ( -18.432 -10.641 -11.319) 24.106 2.219 ( -15.116 -8.727 -3.246) 17.754 2.813 ( 3.075 1.775 -0.336) 3.566 3.023 ( -1.213 -0.700 -3.798) 4.048 3.094 ( -2.291 -1.323 -3.959) 4.762 3.101 ( 3.218 1.858 1.760) 4.112 3.246 ( 2.666 1.539 3.202) 4.441 3.331 ( 7.163 4.136 -6.962) 10.812 3.525 ( 2.178 1.257 -3.874) 4.619 3.568 ( 3.896 2.249 13.102) 13.852 3.676 ( -0.912 -0.527 -6.180) 6.270 3.696 ( 7.635 4.408 7.936) 11.861 3.796 ( -15.976 -9.224 2.504) 18.617 3.825 ( -0.392 -0.226 3.281) 3.312 4.097 ( -5.995 -3.461 0.262) 6.927 4.240 ( -2.088 -1.205 9.126) 9.439 4.396 ( -2.239 -1.293 0.266) 2.599 4.404 ( 0.413 0.239 10.696) 10.707 4.568 ( 2.556 1.475 6.876) 7.483 4.633 ( -1.263 -0.729 -3.463) 3.758 4.883 ( 2.552 1.473 -4.131) 5.074 4.971 ( 5.983 3.454 1.643) 7.101 5.181 ( 2.278 1.315 -12.265) 12.544 5.325 ( -0.933 -0.539 -7.120) 7.202 5.343 ( 2.921 1.687 -2.328) 4.099 5.784 ( 7.660 4.422 -4.547) 9.945 5.966 ( 1.299 0.750 12.328) 12.419 6.139 ( -0.927 -0.535 -22.747) 22.772 6.337 ( 5.664 3.270 -14.586) 15.985 6.380 ( -4.130 -2.385 -5.023) 6.926 6.496 ( 1.932 1.115 -0.375) 2.262 6.672 ( 8.949 5.167 -14.817) 18.065 7.594 ( -3.781 -2.183 7.309) 8.513 7.625 ( -5.661 -3.268 19.682) 20.739 8.481 ( 2.136 1.233 6.979) 7.402 8.843 ( -7.435 -4.293 0.186) 8.588 9.129 ( -2.608 -1.506 -4.102) 5.089 9.417 ( 6.594 3.807 -5.233) 9.239 9.489 ( 3.669 2.118 6.349) 7.632 9.498 ( 3.587 2.071 -7.617) 8.671 9.869 ( -7.247 -4.184 5.620) 10.080 10.322 ( 0.258 0.149 -6.114) 6.121 10.585 ( -4.465 -2.578 -0.708) 5.204 10.736 ( 2.419 1.396 -3.845) 4.753 10.778 ( 6.834 3.946 -1.383) 8.012 10.869 ( -0.685 -0.396 -0.426) 0.898 10.937 ( -5.564 -3.213 15.526) 16.803 11.062 ( -2.176 -1.257 0.482) 2.559 11.629 ( 3.776 2.180 16.251) 16.826 11.632 ( -4.083 -2.357 -7.621) 8.962 12.924 ( -1.891 -1.092 -18.496) 18.625 13.129 ( 4.956 2.861 6.294) 8.507 15.566 ( -1.664 -0.961 -0.452) 1.974 15.579 ( 2.255 1.302 4.571) 5.261 15.820 ( -1.300 -0.751 -1.162) 1.899 16.311 ( -10.646 -6.147 10.242) 16.001 16.496 ( 1.151 0.665 12.854) 12.922 16.707 ( -11.429 -6.599 0.188) 13.198 17.147 ( -0.180 -0.104 -4.272) 4.277 17.189 ( 3.788 2.187 0.859) 4.458 17.421 ( -0.237 -0.137 -4.128) 4.137 17.551 ( 0.997 0.576 3.349) 3.541 17.667 ( 3.489 2.015 -7.798) 8.777 17.752 ( 6.216 3.589 2.704) 7.670 ======================= Grid point 60 (20/44) ======================= q-point: (-0.43 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.72e-04 2.72e-04 3.39e-05 3.39e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.596 ( -20.899 -12.066 -6.320) 24.946 1.810 ( -20.223 -11.676 -3.836) 23.664 2.164 ( 8.772 5.064 16.706) 19.536 2.278 ( 5.615 3.242 13.855) 15.297 2.751 ( -10.715 -6.186 -3.600) 12.885 2.920 ( -1.015 -0.586 -7.695) 7.784 3.041 ( -0.463 -0.267 0.592) 0.798 3.166 ( 3.352 1.935 -0.866) 3.966 3.348 ( 2.935 1.694 3.909) 5.173 3.376 ( 4.243 2.450 -4.431) 6.606 3.485 ( -9.313 -5.377 -2.260) 10.989 3.507 ( -1.329 -0.768 -2.991) 3.362 3.608 ( 0.166 0.096 -6.512) 6.515 3.714 ( 3.241 1.871 4.613) 5.940 3.753 ( -2.909 -1.679 -0.591) 3.410 3.944 ( 1.884 1.088 2.473) 3.294 3.954 ( -6.446 -3.721 1.459) 7.584 4.327 ( -5.559 -3.210 3.054) 7.109 4.467 ( 5.540 3.198 17.988) 19.091 4.547 ( 4.501 2.599 4.683) 6.996 4.616 ( -0.224 -0.129 -1.475) 1.498 4.745 ( 1.830 1.057 13.336) 13.502 4.925 ( 5.446 3.144 -2.933) 6.938 4.962 ( -6.017 -3.474 -0.924) 7.010 5.143 ( 5.626 3.248 -8.688) 10.849 5.224 ( 0.210 0.121 -6.501) 6.505 5.399 ( 4.852 2.801 -1.248) 5.740 5.875 ( 0.708 0.409 -17.710) 17.729 5.937 ( 11.745 6.781 -1.903) 13.694 6.137 ( 2.805 1.619 9.083) 9.644 6.250 ( -3.839 -2.216 -3.571) 5.692 6.375 ( 9.676 5.587 -4.899) 12.200 6.501 ( 1.729 0.998 -5.476) 5.828 6.706 ( 8.823 5.094 -8.526) 13.285 7.525 ( -5.248 -3.030 -2.796) 6.673 7.722 ( -7.628 -4.404 16.395) 18.611 8.627 ( 4.729 2.730 6.103) 8.189 8.715 ( -10.080 -5.820 3.865) 12.264 9.105 ( 4.935 2.849 -0.963) 5.779 9.419 ( 6.548 3.781 -14.988) 16.787 9.501 ( -1.794 -1.036 6.358) 6.687 9.639 ( 1.511 0.872 8.829) 9.000 9.834 ( -3.349 -1.934 5.531) 6.749 10.174 ( -1.745 -1.008 -12.902) 13.059 10.425 ( -5.859 -3.383 -5.860) 8.950 10.723 ( -6.035 -3.484 0.765) 7.010 10.772 ( 2.064 1.192 -0.481) 2.432 10.932 ( 1.176 0.679 1.431) 1.973 11.012 ( -1.484 -0.857 -1.795) 2.481 11.126 ( 6.800 3.926 10.077) 12.775 11.470 ( -4.837 -2.793 -4.958) 7.469 11.824 ( -1.579 -0.912 10.460) 10.618 12.693 ( -0.889 -0.513 -13.052) 13.093 13.312 ( 6.543 3.777 4.320) 8.703 15.466 ( -6.270 -3.620 -2.211) 7.571 15.666 ( 1.216 0.702 2.432) 2.808 15.779 ( -2.498 -1.442 1.539) 3.270 16.186 ( -10.367 -5.985 4.617) 12.830 16.488 ( -10.919 -6.304 1.090) 12.655 16.708 ( 4.277 2.470 11.448) 12.468 17.111 ( 0.805 0.465 -3.005) 3.145 17.262 ( 2.458 1.419 0.487) 2.880 17.370 ( -0.640 -0.369 -2.590) 2.693 17.595 ( -0.420 -0.243 -8.182) 8.196 17.604 ( 0.886 0.512 1.940) 2.194 17.890 ( 5.247 3.029 1.003) 6.141 ======================= Grid point 61 (21/44) ======================= q-point: (-0.29 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.72e-04 2.72e-04 3.39e-05 3.39e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.171 ( -20.516 -11.845 5.179) 24.250 1.354 ( -22.324 -12.889 0.008) 25.777 2.267 ( -28.741 -16.594 -2.284) 33.266 2.464 ( 1.050 0.606 3.252) 3.471 2.496 ( 5.211 3.009 10.661) 12.242 2.846 ( 4.323 2.496 -5.290) 7.274 3.095 ( 1.997 1.153 4.975) 5.483 3.216 ( 3.482 2.010 -2.084) 4.528 3.295 ( -4.397 -2.539 -3.471) 6.150 3.409 ( 0.588 0.339 -1.660) 1.793 3.446 ( 1.087 0.628 4.972) 5.128 3.465 ( 1.648 0.951 -0.339) 1.933 3.628 ( 5.548 3.203 -3.512) 7.306 3.636 ( -5.550 -3.204 -3.013) 7.081 3.808 ( 2.621 1.513 -0.808) 3.133 3.881 ( -4.413 -2.548 3.107) 5.968 4.037 ( 6.828 3.942 0.574) 7.905 4.235 ( -7.702 -4.447 2.548) 9.252 4.566 ( -1.238 -0.715 -3.168) 3.475 4.583 ( 0.196 0.113 -0.981) 1.006 4.753 ( -1.450 -0.837 -3.952) 4.292 4.802 ( 1.346 0.777 -0.150) 1.561 4.973 ( 1.891 1.092 17.101) 17.240 4.989 ( 3.892 2.247 -2.951) 5.377 5.120 ( 0.831 0.480 -3.642) 3.766 5.220 ( 5.545 3.201 -3.246) 7.179 5.510 ( 4.427 2.556 2.869) 5.862 5.776 ( 2.688 1.552 -3.874) 4.964 6.137 ( -3.679 -2.124 -2.522) 4.940 6.146 ( 10.134 5.851 -7.472) 13.884 6.327 ( 7.521 4.343 5.456) 10.256 6.435 ( -0.613 -0.354 -0.843) 1.101 6.572 ( 11.029 6.367 1.279) 12.799 6.813 ( 7.592 4.383 -0.883) 8.811 7.356 ( -3.390 -1.957 -9.425) 10.206 7.693 ( -9.627 -5.558 6.366) 12.810 8.518 ( -11.336 -6.545 0.152) 13.091 8.817 ( 7.512 4.337 4.500) 9.772 9.275 ( 8.779 5.069 2.331) 10.402 9.376 ( 0.520 0.300 -2.801) 2.865 9.560 ( 2.108 1.217 2.469) 3.467 9.732 ( -3.615 -2.087 9.134) 10.043 9.845 ( -2.519 -1.455 4.741) 5.562 10.010 ( 1.427 0.824 -11.109) 11.230 10.271 ( -2.298 -1.327 -3.285) 4.223 10.618 ( -6.311 -3.643 2.586) 7.732 10.735 ( -5.007 -2.891 -1.663) 6.016 10.929 ( -1.911 -1.103 -0.347) 2.234 11.003 ( 3.227 1.863 -2.261) 4.359 11.311 ( -6.228 -3.595 -2.840) 7.732 11.368 ( 9.651 5.572 -1.060) 11.194 11.813 ( -5.286 -3.052 2.433) 6.570 12.604 ( -0.666 -0.385 0.831) 1.132 13.476 ( 6.415 3.704 0.601) 7.432 15.301 ( -8.228 -4.751 0.851) 9.539 15.640 ( -5.965 -3.444 0.159) 6.890 15.765 ( -2.539 -1.466 4.475) 5.350 16.069 ( -3.409 -1.968 0.468) 3.964 16.313 ( -7.178 -4.144 0.515) 8.304 16.912 ( 4.421 2.552 6.715) 8.435 17.097 ( 0.139 0.080 -1.086) 1.098 17.295 ( 1.217 0.703 -1.180) 1.835 17.336 ( -0.869 -0.502 -0.483) 1.113 17.472 ( -2.465 -1.423 -6.238) 6.856 17.628 ( -0.004 -0.003 0.587) 0.587 17.985 ( 3.817 2.204 -0.319) 4.419 ======================= Grid point 62 (22/44) ======================= q-point: (-0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.72e-04 2.72e-04 3.39e-05 3.39e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.895 ( -19.383 -11.191 13.008) 25.887 0.968 ( -20.874 -12.052 9.694) 25.980 1.701 ( -32.820 -18.949 19.870) 42.791 2.493 ( 0.510 0.295 -0.213) 0.627 2.557 ( -2.060 -1.189 -0.131) 2.382 3.043 ( 12.797 7.388 3.914) 15.286 3.186 ( 2.546 1.470 0.719) 3.026 3.224 ( 1.522 0.879 -4.776) 5.089 3.254 ( 3.889 2.246 -3.355) 5.606 3.375 ( 1.049 0.606 -3.241) 3.460 3.482 ( -4.622 -2.669 -4.912) 7.253 3.507 ( -1.280 -0.739 5.390) 5.589 3.565 ( 1.554 0.897 8.622) 8.807 3.695 ( 1.011 0.584 2.499) 2.759 3.793 ( 0.636 0.367 -5.645) 5.693 3.855 ( -1.284 -0.741 3.651) 3.940 4.089 ( -8.795 -5.078 2.089) 10.368 4.225 ( 10.083 5.822 1.603) 11.753 4.397 ( -4.858 -2.805 -21.447) 22.169 4.510 ( 0.507 0.293 -4.825) 4.861 4.608 ( -1.182 -0.682 -5.737) 5.897 4.833 ( -3.652 -2.108 2.311) 4.809 5.010 ( 0.980 0.566 -2.040) 2.333 5.151 ( 3.297 1.904 6.048) 7.147 5.249 ( 4.076 2.353 12.350) 13.216 5.306 ( 7.120 4.111 -6.974) 10.781 5.553 ( -0.588 -0.340 -2.628) 2.715 5.858 ( 0.911 0.526 6.080) 6.170 5.938 ( -6.257 -3.612 -27.090) 28.036 6.064 ( -1.701 -0.982 2.080) 2.861 6.525 ( 10.040 5.797 -1.015) 11.637 6.621 ( 5.895 3.404 13.498) 15.117 6.849 ( 10.826 6.250 7.292) 14.472 6.977 ( 5.432 3.136 5.974) 8.662 7.178 ( -0.199 -0.115 -13.759) 13.761 7.496 ( -10.269 -5.929 -5.502) 13.072 8.310 ( -8.576 -4.951 0.058) 9.903 9.010 ( 7.276 4.201 1.657) 8.563 9.377 ( -0.999 -0.577 3.093) 3.301 9.382 ( 2.848 1.645 -6.559) 7.337 9.600 ( 0.707 0.408 -1.816) 1.991 9.803 ( 1.415 0.817 6.491) 6.693 9.872 ( -1.264 -0.730 7.804) 7.940 9.905 ( -3.072 -1.774 -6.804) 7.673 10.294 ( 4.394 2.537 3.111) 5.952 10.555 ( -3.875 -2.237 4.667) 6.466 10.579 ( -6.307 -3.641 -2.469) 7.690 10.853 ( -3.798 -2.193 -2.802) 5.204 11.018 ( -2.782 -1.606 0.250) 3.222 11.184 ( -2.119 -1.224 -1.781) 3.027 11.347 ( -0.019 -0.011 -15.115) 15.115 11.876 ( 5.873 3.391 8.535) 10.901 12.653 ( -2.080 -1.201 10.451) 10.723 13.565 ( 4.737 2.735 -4.623) 7.161 15.230 ( -4.127 -2.383 11.128) 12.105 15.487 ( -7.804 -4.506 0.600) 9.031 15.809 ( -0.696 -0.402 10.427) 10.458 16.015 ( -2.597 -1.500 -1.962) 3.584 16.247 ( 0.675 0.390 -0.032) 0.780 17.024 ( 2.628 1.518 -0.536) 3.082 17.083 ( -0.705 -0.407 -0.592) 1.007 17.289 ( 0.356 0.206 -1.485) 1.541 17.320 ( -0.702 -0.405 -0.148) 0.824 17.377 ( -2.193 -1.266 -0.006) 2.532 17.619 ( -0.692 -0.400 -0.859) 1.173 18.012 ( 0.305 0.176 -4.400) 4.414 ======================= Grid point 65 (23/44) ======================= q-point: ( 0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.72e-04 2.72e-04 3.39e-05 3.39e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.731 ( -0.000 2.993 24.023) 24.208 1.740 ( -0.000 1.288 25.471) 25.504 2.485 ( 0.000 -6.314 -2.100) 6.654 2.607 ( -0.000 1.175 5.767) 5.885 2.679 ( 0.000 -7.101 -16.073) 17.572 2.993 ( 0.000 -4.632 2.175) 5.117 3.059 ( 0.000 -2.017 -1.932) 2.793 3.061 ( 0.000 -3.510 -7.463) 8.247 3.163 ( -0.000 3.064 0.154) 3.068 3.289 ( -0.000 11.566 -4.577) 12.439 3.383 ( -0.000 6.986 23.797) 24.801 3.511 ( -0.000 2.327 -0.117) 2.330 3.581 ( 0.000 -5.000 2.442) 5.564 3.731 ( -0.000 2.246 -1.756) 2.851 3.853 ( 0.000 -2.757 1.508) 3.143 4.173 ( -0.000 5.656 5.938) 8.201 4.221 ( 0.000 -3.170 0.839) 3.279 4.228 ( 0.000 -2.282 4.324) 4.890 4.282 ( 0.000 -5.115 3.894) 6.428 4.457 ( 0.000 -9.210 -1.478) 9.328 4.518 ( -0.000 -0.823 16.830) 16.851 4.710 ( -0.000 2.642 -4.646) 5.344 4.773 ( -0.000 14.817 0.989) 14.850 4.883 ( 0.000 -2.703 -10.310) 10.659 5.107 ( -0.000 5.043 -11.547) 12.600 5.328 ( 0.000 -1.764 -6.368) 6.608 5.339 ( 0.000 -0.058 -1.064) 1.066 5.661 ( -0.000 3.891 -4.378) 5.857 5.934 ( 0.000 -1.020 9.957) 10.010 6.136 ( 0.000 -3.527 -22.837) 23.108 6.282 ( 0.000 -2.277 -16.345) 16.502 6.428 ( -0.000 0.387 -2.434) 2.465 6.444 ( 0.000 -2.128 -8.880) 9.131 6.539 ( -0.000 10.279 -11.116) 15.140 7.617 ( 0.000 -6.801 9.484) 11.671 7.743 ( -0.000 2.396 16.852) 17.021 8.456 ( 0.000 -0.929 8.228) 8.280 9.039 ( 0.000 0.503 -10.194) 10.206 9.132 ( 0.000 -0.140 -7.506) 7.507 9.270 ( 0.000 -0.297 -3.794) 3.805 9.362 ( 0.000 -2.160 8.946) 9.203 9.530 ( -0.000 7.909 5.150) 9.438 10.028 ( 0.000 -7.612 2.531) 8.021 10.290 ( -0.000 6.296 1.341) 6.437 10.603 ( 0.000 -3.063 -6.087) 6.814 10.630 ( 0.000 -4.204 1.474) 4.455 10.762 ( -0.000 3.789 -3.687) 5.286 10.839 ( -0.000 3.561 1.296) 3.790 11.046 ( 0.000 -6.918 4.031) 8.007 11.143 ( -0.000 0.935 2.798) 2.950 11.541 ( -0.000 3.432 23.147) 23.400 11.697 ( 0.000 -2.564 -10.231) 10.548 12.955 ( 0.000 -0.792 -19.919) 19.935 13.047 ( -0.000 2.465 5.652) 6.166 15.542 ( 0.000 -1.294 4.532) 4.713 15.602 ( -0.000 1.811 5.074) 5.387 15.829 ( -0.000 2.033 -0.340) 2.061 16.500 ( 0.000 -4.217 12.502) 13.194 16.510 ( 0.000 -5.797 10.404) 11.910 16.962 ( -0.000 0.528 -3.777) 3.814 17.054 ( -0.000 0.800 0.339) 0.869 17.263 ( 0.000 -2.996 -3.998) 4.996 17.407 ( 0.000 -4.400 1.279) 4.582 17.428 ( -0.000 1.352 -4.703) 4.893 17.576 ( -0.000 1.554 3.921) 4.217 17.663 ( -0.000 9.523 -2.475) 9.840 ======================= Grid point 66 (24/44) ======================= q-point: ( 0.43 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.72e-04 2.72e-04 3.39e-05 3.39e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.013 ( 0.384 2.515 20.944) 21.098 2.106 ( 4.675 1.300 20.796) 21.354 2.190 ( -14.898 -11.003 -7.022) 19.807 2.384 ( -15.929 -4.432 0.186) 16.535 2.783 ( 5.676 1.619 3.526) 6.876 2.923 ( 0.305 -4.817 -8.455) 9.736 2.960 ( 2.694 -7.825 -2.938) 8.782 3.074 ( 9.203 -3.065 -1.756) 9.858 3.161 ( 0.575 2.364 -1.561) 2.890 3.332 ( 0.429 8.612 -3.221) 9.205 3.468 ( 0.845 4.694 -4.531) 6.578 3.563 ( 1.066 -4.208 -2.039) 4.796 3.681 ( -1.181 -1.678 -1.656) 2.637 3.808 ( -2.186 6.752 7.699) 10.471 3.875 ( 0.458 -3.092 9.097) 9.620 4.051 ( -12.011 -1.699 10.169) 15.829 4.207 ( -7.594 1.232 0.572) 7.714 4.304 ( -0.005 -0.450 2.184) 2.230 4.347 ( 3.898 -3.129 -0.113) 5.000 4.452 ( 6.409 -0.405 3.847) 7.486 4.613 ( -2.696 0.066 -3.272) 4.240 4.741 ( -0.499 -2.050 20.541) 20.649 4.799 ( 1.981 3.304 -5.543) 6.750 4.932 ( 6.025 8.405 -4.034) 11.100 5.037 ( 1.452 1.988 -5.484) 6.011 5.228 ( -0.367 -2.069 -6.622) 6.947 5.349 ( -0.059 5.851 -0.739) 5.898 5.680 ( 4.512 4.603 -3.183) 7.189 5.838 ( 1.342 -3.196 -21.802) 22.076 6.034 ( 1.895 -1.507 3.307) 4.099 6.137 ( 5.132 -1.479 -6.049) 8.069 6.326 ( -1.070 -0.986 -6.532) 6.692 6.424 ( 3.022 1.267 -2.788) 4.302 6.534 ( 1.933 8.470 -6.395) 10.787 7.605 ( -0.862 -8.251 -0.098) 8.297 7.927 ( -4.455 4.656 12.195) 13.793 8.548 ( 1.371 -1.425 7.232) 7.498 8.904 ( -4.039 0.140 -1.082) 4.184 9.108 ( 2.995 -2.618 -4.647) 6.117 9.182 ( 0.437 0.936 -7.340) 7.412 9.516 ( 1.268 -0.657 12.957) 13.035 9.663 ( -1.555 7.535 7.716) 10.896 9.963 ( -3.380 -5.772 2.450) 7.124 10.262 ( -2.679 1.931 -10.547) 11.052 10.527 ( 0.139 -7.421 -3.721) 8.302 10.596 ( 3.310 -5.850 0.140) 6.723 10.784 ( 2.662 9.181 -3.392) 10.143 10.881 ( -0.127 3.736 0.147) 3.741 11.033 ( 0.024 -5.124 2.507) 5.705 11.153 ( -3.735 1.344 2.629) 4.761 11.560 ( -1.323 -1.790 -7.037) 7.381 11.837 ( 0.349 0.935 18.630) 18.657 12.714 ( -0.402 -0.217 -16.663) 16.669 13.154 ( 3.163 2.912 4.019) 5.885 15.579 ( -0.352 -2.934 3.685) 4.723 15.661 ( -1.642 1.200 4.980) 5.380 15.847 ( -1.526 0.937 2.120) 2.775 16.495 ( -7.549 -9.346 6.641) 13.727 16.620 ( 1.599 -2.303 10.308) 10.682 16.844 ( -10.658 -0.889 -0.178) 10.697 17.093 ( 1.198 -0.470 -2.769) 3.053 17.182 ( 0.407 4.584 -0.285) 4.610 17.388 ( -0.401 0.752 -2.274) 2.428 17.463 ( 7.257 -2.558 -2.944) 8.239 17.623 ( -0.337 3.139 -0.372) 3.179 17.720 ( 4.153 3.476 -1.008) 5.509 ======================= Grid point 67 (25/44) ======================= q-point: (-0.43 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.72e-04 2.72e-04 3.39e-05 3.39e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.791 ( -19.921 -11.049 3.370) 23.028 2.025 ( -20.911 -6.910 0.507) 22.028 2.318 ( 3.750 2.715 16.663) 17.294 2.421 ( 1.898 3.752 13.167) 13.822 2.778 ( 1.886 -6.385 -9.199) 11.356 2.802 ( -4.053 -4.154 -2.418) 6.287 2.924 ( 5.040 -9.031 0.596) 10.359 3.185 ( 4.551 2.059 -0.264) 5.002 3.231 ( 8.353 -0.900 2.252) 8.698 3.364 ( 1.912 3.848 -3.178) 5.345 3.471 ( -0.667 5.674 -5.664) 8.045 3.492 ( -0.977 2.474 -1.153) 2.899 3.677 ( -5.488 -4.665 2.352) 7.577 3.759 ( -6.865 -5.350 0.751) 8.736 3.802 ( -3.503 5.068 -2.079) 6.502 3.966 ( -6.912 -1.565 1.234) 7.193 4.096 ( -9.649 0.020 2.000) 9.854 4.338 ( 1.695 -7.899 2.420) 8.433 4.474 ( 7.708 5.959 -0.100) 9.744 4.581 ( -1.490 1.844 -1.885) 3.029 4.607 ( 5.338 5.053 3.282) 8.050 4.805 ( 5.855 1.045 -4.162) 7.259 4.869 ( 0.320 2.775 -12.502) 12.810 4.962 ( 0.184 -4.096 13.372) 13.987 5.082 ( 1.588 -2.428 -1.575) 3.301 5.181 ( -2.233 0.648 5.667) 6.125 5.419 ( 1.940 11.889 -0.700) 12.067 5.666 ( 4.713 0.642 -7.820) 9.153 5.805 ( 9.338 5.267 -1.383) 10.810 6.089 ( 6.966 0.319 -0.308) 6.980 6.199 ( 3.800 -2.544 -3.065) 5.505 6.261 ( 4.488 -0.740 -2.059) 4.993 6.447 ( 0.760 -0.286 1.584) 1.780 6.612 ( 4.955 8.426 -0.407) 9.783 7.457 ( -2.724 -4.851 -9.413) 10.934 7.954 ( -7.021 2.617 0.633) 7.520 8.653 ( 3.639 0.197 4.747) 5.985 8.853 ( -8.054 -4.642 2.818) 9.714 9.044 ( 1.942 -2.039 0.982) 2.982 9.221 ( 7.479 2.034 -0.051) 7.751 9.637 ( -3.275 -0.299 8.796) 9.391 9.819 ( -2.298 5.333 12.163) 13.479 9.899 ( -2.492 -3.485 0.147) 4.287 10.085 ( -2.502 2.764 -9.991) 10.664 10.360 ( -4.030 -8.026 -5.187) 10.371 10.609 ( 3.769 -9.255 0.750) 10.021 10.846 ( 1.136 5.387 -1.825) 5.800 10.942 ( 1.961 4.503 -0.377) 4.926 10.998 ( -2.311 0.229 -2.890) 3.707 11.154 ( 1.236 2.276 0.159) 2.595 11.453 ( -2.774 -1.427 -3.574) 4.744 11.948 ( -3.283 -1.245 1.622) 3.868 12.601 ( 0.674 0.509 -0.193) 0.866 13.281 ( 5.699 2.659 1.379) 6.438 15.544 ( -6.132 -4.056 3.771) 8.262 15.709 ( -0.676 -0.013 4.551) 4.601 15.848 ( -2.909 -1.543 4.335) 5.444 16.313 ( -10.336 -7.613 -0.311) 12.841 16.626 ( -12.840 -3.763 -1.153) 13.429 16.765 ( 4.947 -0.282 4.981) 7.026 17.082 ( 0.602 1.694 -1.008) 2.061 17.267 ( 1.065 4.050 2.794) 5.034 17.366 ( -1.090 0.843 -0.857) 1.623 17.469 ( 3.054 -1.536 -5.922) 6.838 17.629 ( -0.263 2.083 -0.424) 2.142 17.820 ( 6.741 1.247 -0.322) 6.863 ======================= Grid point 68 (26/44) ======================= q-point: (-0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.72e-04 2.72e-04 3.39e-05 3.39e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.496 ( -20.671 -10.423 12.470) 26.296 1.655 ( -23.595 -6.123 4.575) 24.802 2.475 ( 0.302 -2.184 0.182) 2.212 2.583 ( -18.187 -4.534 4.463) 19.268 2.604 ( -1.332 -1.324 2.313) 2.979 2.696 ( 9.034 -0.087 2.455) 9.362 2.976 ( 8.850 -9.507 3.245) 13.388 3.226 ( 0.625 2.790 -1.780) 3.368 3.335 ( 0.794 0.659 -5.634) 5.728 3.355 ( -8.954 -3.534 -1.596) 9.757 3.416 ( 4.888 -0.074 4.485) 6.634 3.512 ( 0.634 2.263 4.158) 4.776 3.584 ( 1.249 6.491 -1.653) 6.813 3.694 ( -6.076 4.764 -2.986) 8.278 3.864 ( 0.785 1.148 4.087) 4.317 3.904 ( 4.667 -1.043 -3.399) 5.867 3.986 ( -6.844 -1.227 1.330) 7.080 4.274 ( -2.231 -8.966 0.317) 9.245 4.458 ( -0.127 2.231 -15.700) 15.858 4.532 ( -1.862 -0.730 -2.084) 2.888 4.685 ( -2.075 2.678 -11.603) 12.088 4.809 ( 4.016 3.816 2.323) 6.007 4.888 ( 7.620 1.657 -1.440) 7.930 5.003 ( 9.032 -5.420 -5.301) 11.792 5.146 ( -1.319 2.614 2.783) 4.040 5.200 ( -1.119 -1.522 13.405) 13.537 5.581 ( -0.287 10.794 0.254) 10.800 5.781 ( 3.860 2.561 11.628) 12.517 5.923 ( 7.148 1.098 -11.290) 13.407 6.139 ( -2.403 0.594 -2.934) 3.839 6.202 ( 9.614 1.003 -2.530) 9.991 6.401 ( 10.792 0.288 6.988) 12.860 6.541 ( 5.769 -0.187 6.680) 8.829 6.803 ( 5.579 5.941 7.754) 11.249 7.239 ( -3.294 0.722 -15.086) 15.458 7.789 ( -7.981 -1.518 -9.337) 12.376 8.639 ( -12.186 -4.415 -1.800) 13.086 8.784 ( 6.599 1.211 2.104) 7.031 9.138 ( 7.542 -5.513 3.421) 9.949 9.396 ( 3.233 1.934 8.172) 8.999 9.620 ( -1.795 -3.684 -0.943) 4.206 9.831 ( -3.595 4.647 -2.002) 6.207 9.924 ( -4.737 -1.646 11.700) 12.730 10.082 ( -3.718 9.810 2.864) 10.875 10.204 ( 0.806 -7.054 -2.057) 7.392 10.551 ( 1.255 -12.450 0.877) 12.544 10.874 ( -7.810 2.977 -4.591) 9.536 10.910 ( 4.401 4.252 -2.249) 6.520 10.952 ( -2.390 0.753 -1.747) 3.055 11.222 ( 6.927 3.975 -7.450) 10.922 11.360 ( -5.364 -1.166 0.183) 5.493 11.837 ( -1.907 -1.121 -5.846) 6.251 12.695 ( -0.521 -0.171 11.753) 11.766 13.386 ( 6.504 1.765 -2.863) 7.322 15.452 ( -9.069 -3.672 7.023) 12.044 15.728 ( -4.247 -1.213 3.689) 5.754 15.838 ( -2.742 -5.427 5.535) 8.223 16.119 ( -4.880 -1.273 -2.703) 5.723 16.381 ( -10.929 -4.564 -2.827) 12.177 16.870 ( 6.996 -1.575 -2.566) 7.616 17.097 ( -0.524 0.862 1.209) 1.575 17.331 ( -0.581 2.194 0.808) 2.409 17.348 ( -2.185 3.462 0.356) 4.109 17.416 ( 0.100 -1.196 -2.416) 2.698 17.639 ( -0.465 0.809 0.292) 0.978 17.916 ( 5.715 0.843 -1.163) 5.893 ======================= Grid point 69 (27/44) ======================= q-point: (-0.14 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.72e-04 2.72e-04 3.39e-05 3.39e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.280 ( -20.549 -7.474 15.588) 26.853 1.361 ( -21.487 -3.900 11.500) 24.681 2.347 ( -21.018 -3.045 20.256) 29.348 2.467 ( -1.440 -5.311 1.585) 5.726 2.514 ( 2.123 -5.607 -4.370) 7.419 2.971 ( 10.384 2.992 6.748) 12.741 3.031 ( 6.062 -5.974 -3.527) 9.213 3.206 ( -4.396 1.009 -0.881) 4.596 3.231 ( 2.460 1.451 -3.918) 4.849 3.291 ( -0.508 4.221 -3.776) 5.686 3.485 ( -1.175 3.418 -6.548) 7.479 3.571 ( -0.151 0.542 3.619) 3.662 3.649 ( -1.529 -0.926 5.327) 5.619 3.710 ( 4.676 2.246 5.188) 7.336 3.808 ( -5.151 3.622 -2.633) 6.825 3.909 ( 0.172 -2.615 -0.870) 2.761 4.057 ( 9.289 -1.304 1.610) 9.517 4.164 ( -2.441 -5.247 -1.916) 6.096 4.216 ( -4.504 -1.515 -13.241) 14.068 4.464 ( -1.480 1.236 -5.145) 5.494 4.545 ( -2.614 3.603 -7.721) 8.913 4.875 ( 1.644 -3.763 0.802) 4.184 4.973 ( 4.166 -0.997 -0.799) 4.357 5.049 ( 6.877 -1.233 -6.397) 9.473 5.198 ( 1.471 3.525 3.477) 5.166 5.398 ( 2.200 1.154 14.311) 14.525 5.577 ( -3.652 4.779 -4.819) 7.707 5.733 ( -3.332 -0.786 -18.213) 18.532 5.939 ( -3.212 1.584 2.522) 4.380 6.146 ( 0.440 1.697 9.336) 9.500 6.373 ( 12.063 1.287 -0.604) 12.146 6.609 ( 6.829 0.902 -0.322) 6.896 6.817 ( 13.435 1.260 13.127) 18.826 7.009 ( -1.871 4.427 -16.653) 17.333 7.054 ( 4.143 3.407 11.201) 12.419 7.479 ( -9.883 -4.019 -14.968) 18.381 8.418 ( -10.044 -2.057 -0.638) 10.272 8.916 ( 8.737 -2.118 0.106) 8.991 9.231 ( 6.098 -4.273 2.166) 7.755 9.402 ( 0.384 -3.200 -6.223) 7.008 9.583 ( -4.131 -3.028 1.977) 5.490 9.789 ( -5.742 3.719 -2.695) 7.353 9.985 ( -3.082 5.167 1.947) 6.324 10.116 ( -5.003 2.111 12.270) 13.418 10.266 ( 6.883 -2.092 6.245) 9.527 10.504 ( 0.654 -7.032 2.613) 7.531 10.735 ( -6.591 3.098 -1.249) 7.389 10.871 ( -2.996 0.209 -4.079) 5.065 10.981 ( 3.261 2.155 -2.060) 4.419 11.193 ( 1.453 0.135 -8.659) 8.781 11.287 ( -7.186 1.026 3.994) 8.286 11.812 ( 6.024 0.183 -3.469) 6.954 12.821 ( -2.372 -0.693 12.330) 12.575 13.421 ( 5.537 0.584 -8.328) 10.018 15.422 ( -5.772 -1.924 10.512) 12.146 15.621 ( -10.349 -0.638 1.449) 10.470 15.855 ( 3.218 -6.605 6.092) 9.544 16.108 ( -2.184 5.923 2.123) 6.660 16.180 ( -2.442 -7.580 -2.127) 8.243 16.876 ( 6.467 -5.963 -6.323) 10.833 17.111 ( -1.457 1.847 1.470) 2.774 17.299 ( -0.346 -0.549 -2.968) 3.038 17.369 ( -2.589 5.224 1.415) 5.999 17.433 ( -1.186 2.333 4.453) 5.166 17.624 ( -2.089 0.193 -0.592) 2.180 17.954 ( 1.666 -0.133 -3.566) 3.939 ======================= Grid point 73 (28/44) ======================= q-point: ( 0.43 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.72e-04 2.72e-04 3.39e-05 3.39e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.183 ( 0.000 -11.111 2.318) 11.350 2.273 ( 0.000 -1.230 15.258) 15.308 2.295 ( -0.000 0.757 17.296) 17.313 2.529 ( 0.000 -2.479 3.478) 4.271 2.755 ( 0.000 -7.197 0.193) 7.200 2.776 ( 0.000 -4.953 -8.629) 9.949 2.822 ( 0.000 -1.931 -2.543) 3.193 2.967 ( 0.000 -3.123 2.822) 4.209 3.115 ( 0.000 -2.826 -2.513) 3.782 3.335 ( -0.000 4.121 -4.001) 5.744 3.473 ( -0.000 10.313 -4.751) 11.355 3.531 ( -0.000 0.985 -0.433) 1.076 3.612 ( 0.000 -5.318 -2.917) 6.065 3.910 ( -0.000 6.700 -1.470) 6.860 3.966 ( 0.000 -9.875 8.770) 13.207 4.251 ( 0.000 -4.978 0.705) 5.028 4.261 ( -0.000 0.288 -0.545) 0.617 4.309 ( -0.000 6.478 -0.795) 6.527 4.365 ( 0.000 -2.451 4.415) 5.050 4.403 ( -0.000 5.184 3.349) 6.172 4.616 ( -0.000 3.087 -0.812) 3.192 4.717 ( -0.000 3.188 -7.776) 8.405 4.855 ( -0.000 5.764 -8.994) 10.682 4.968 ( 0.000 -6.451 8.769) 10.886 5.027 ( -0.000 3.926 0.915) 4.032 5.204 ( -0.000 1.855 8.130) 8.339 5.392 ( -0.000 7.466 -2.098) 7.755 5.558 ( 0.000 -4.606 -12.407) 13.234 5.675 ( -0.000 6.730 0.053) 6.730 6.011 ( 0.000 -2.446 0.166) 2.452 6.026 ( 0.000 -4.448 -0.229) 4.454 6.257 ( -0.000 0.676 -5.349) 5.391 6.424 ( -0.000 1.393 1.835) 2.303 6.540 ( -0.000 8.266 -1.008) 8.327 7.498 ( 0.000 -6.079 -7.551) 9.694 8.071 ( -0.000 7.841 -5.787) 9.745 8.588 ( 0.000 -4.276 5.778) 7.189 8.961 ( -0.000 0.938 1.926) 2.143 9.016 ( 0.000 -1.668 6.412) 6.625 9.147 ( 0.000 -3.983 -1.109) 4.135 9.728 ( -0.000 3.314 17.531) 17.841 9.795 ( -0.000 0.595 5.494) 5.526 9.976 ( -0.000 0.415 1.455) 1.513 10.090 ( 0.000 -4.476 -15.051) 15.703 10.486 ( 0.000 -9.956 -1.410) 10.056 10.523 ( 0.000 -1.334 2.831) 3.130 10.767 ( -0.000 7.678 -6.291) 9.926 10.918 ( -0.000 4.509 -0.896) 4.597 11.002 ( 0.000 -2.848 -0.603) 2.911 11.197 ( -0.000 1.750 -1.664) 2.415 11.489 ( 0.000 -0.287 -4.170) 4.180 11.997 ( 0.000 -0.411 2.943) 2.972 12.586 ( -0.000 0.636 -1.344) 1.487 13.187 ( -0.000 2.204 1.732) 2.803 15.611 ( 0.000 -4.147 5.770) 7.106 15.738 ( 0.000 -1.801 5.722) 5.999 15.915 ( -0.000 0.914 4.258) 4.355 16.512 ( 0.000 -9.747 0.101) 9.747 16.643 ( 0.000 -3.470 1.174) 3.663 16.973 ( -0.000 2.730 2.269) 3.550 17.021 ( 0.000 -0.971 -5.694) 5.777 17.248 ( -0.000 5.216 3.628) 6.354 17.349 ( 0.000 -2.626 -0.675) 2.712 17.392 ( -0.000 2.841 -0.487) 2.882 17.650 ( -0.000 1.619 -0.396) 1.666 17.676 ( -0.000 1.892 -2.647) 3.253 ======================= Grid point 74 (29/44) ======================= q-point: (-0.43 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.72e-04 2.72e-04 3.39e-05 3.39e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.062 ( -14.851 -8.934 11.762) 20.946 2.277 ( -12.424 -5.477 3.706) 14.074 2.438 ( 0.952 -4.281 3.203) 5.431 2.505 ( -0.665 -6.246 -1.306) 6.416 2.644 ( 0.020 -7.608 3.167) 8.241 2.723 ( 1.529 -1.540 6.111) 6.485 2.829 ( 3.648 0.114 -3.801) 5.270 3.078 ( 6.800 -2.166 4.906) 8.661 3.142 ( 7.862 -1.201 0.154) 7.954 3.340 ( 1.946 4.529 -1.635) 5.193 3.475 ( -0.669 1.181 -5.714) 5.873 3.515 ( -0.320 7.711 -3.103) 8.318 3.622 ( 3.236 -1.340 3.393) 4.877 3.866 ( -6.761 0.047 -0.795) 6.808 3.950 ( -8.118 -1.428 4.318) 9.305 4.085 ( -8.808 -0.474 -4.469) 9.888 4.221 ( -0.389 -3.581 -1.112) 3.769 4.273 ( -5.945 -2.329 -0.370) 6.395 4.394 ( 4.189 4.867 -9.117) 11.152 4.551 ( 5.717 2.814 -1.219) 6.488 4.634 ( -2.800 3.360 1.014) 4.490 4.660 ( 4.782 0.398 -7.079) 8.552 4.799 ( -2.270 2.434 -6.193) 7.031 4.870 ( 2.000 -3.246 -8.160) 9.007 5.110 ( 2.889 1.207 4.497) 5.480 5.280 ( -2.019 -2.654 4.098) 5.284 5.476 ( 6.483 10.147 -2.550) 12.309 5.649 ( 3.220 2.163 19.634) 20.014 5.760 ( 1.758 6.596 -0.488) 6.844 5.984 ( 3.887 -5.069 -2.229) 6.766 6.099 ( 5.012 -1.562 8.332) 9.848 6.213 ( -0.102 1.882 -2.728) 3.315 6.448 ( 1.432 -0.228 0.471) 1.525 6.678 ( 2.363 7.064 8.860) 11.576 7.329 ( -1.966 -0.484 -12.822) 12.981 7.936 ( -2.139 5.407 -19.755) 20.594 8.627 ( 3.135 -5.014 3.528) 6.886 8.955 ( -6.776 -3.820 2.377) 8.134 9.043 ( -0.329 -1.858 2.423) 3.071 9.268 ( 3.827 0.084 18.397) 18.791 9.692 ( -4.976 -6.118 -5.380) 9.546 9.927 ( 7.670 -2.937 -5.428) 9.845 9.997 ( -4.063 6.647 3.273) 8.450 10.067 ( -1.178 3.931 17.346) 17.825 10.324 ( -5.124 -9.384 -3.339) 11.201 10.531 ( -0.303 -4.623 1.042) 4.748 10.771 ( 3.902 3.912 -7.616) 9.409 10.943 ( 0.998 3.446 -1.897) 4.058 10.991 ( 1.817 2.124 -1.895) 3.377 11.151 ( -2.578 2.353 -5.384) 6.417 11.456 ( -1.351 1.039 -0.276) 1.727 11.893 ( -1.148 -1.104 -12.947) 13.045 12.695 ( 0.204 0.703 13.952) 13.971 13.230 ( 3.128 1.015 -1.277) 3.528 15.639 ( -2.088 -5.173 7.650) 9.469 15.773 ( -0.794 -3.710 5.247) 6.475 15.937 ( -3.696 -2.166 4.617) 6.298 16.348 ( -7.075 -6.311 -5.111) 10.771 16.635 ( 5.573 -2.227 -5.436) 8.098 16.796 ( -12.629 -0.237 -4.416) 13.381 17.084 ( 2.883 1.635 1.550) 3.659 17.314 ( 0.810 -0.956 -0.500) 1.349 17.352 ( 2.929 -0.487 0.122) 2.971 17.435 ( -2.120 5.336 3.229) 6.588 17.644 ( 0.007 2.075 -0.161) 2.082 17.720 ( 5.554 0.637 -0.937) 5.668 ======================= Grid point 75 (30/44) ======================= q-point: (-0.29 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.72e-04 2.72e-04 3.39e-05 3.39e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.898 ( -19.591 -5.881 14.458) 25.048 2.033 ( -21.790 -3.230 7.225) 23.183 2.338 ( 4.472 -13.730 -8.330) 16.671 2.349 ( 5.400 -12.289 -11.041) 17.381 2.749 ( 1.426 1.349 8.651) 8.871 2.820 ( -0.141 1.399 4.692) 4.898 2.904 ( 2.325 0.847 8.437) 8.792 3.169 ( 2.519 -0.289 -3.610) 4.412 3.249 ( 7.447 -0.875 2.837) 8.017 3.385 ( -2.114 6.248 -1.169) 6.698 3.477 ( 1.417 -0.336 -4.556) 4.783 3.530 ( 2.667 2.080 3.426) 4.815 3.692 ( -1.422 0.279 -1.453) 2.052 3.750 ( -3.905 -0.357 3.962) 5.574 3.792 ( -8.792 4.236 -2.515) 10.078 3.984 ( -4.868 -0.442 0.362) 4.901 4.110 ( -9.199 -1.877 -2.052) 9.610 4.172 ( 1.543 -5.374 -5.852) 8.093 4.283 ( 0.443 -1.069 -10.716) 10.778 4.540 ( 1.193 -3.742 -12.386) 12.993 4.579 ( -1.264 2.713 -0.440) 3.025 4.684 ( 8.188 -2.642 -5.463) 10.192 4.821 ( 4.829 4.448 2.973) 7.207 4.870 ( 0.747 3.991 -0.218) 4.066 5.223 ( 1.322 2.709 6.235) 6.926 5.342 ( 0.464 -2.561 11.545) 11.835 5.607 ( 6.770 10.204 -9.564) 15.538 5.719 ( -1.559 -2.469 -7.646) 8.185 5.978 ( 0.969 3.837 18.193) 18.618 6.042 ( 8.539 -1.306 1.262) 8.730 6.164 ( -1.515 3.718 -0.717) 4.078 6.380 ( 8.387 0.336 12.818) 15.322 6.497 ( 5.737 -0.761 1.664) 6.022 6.922 ( 3.577 3.574 15.432) 16.240 7.121 ( -4.072 5.656 -17.424) 18.766 7.674 ( -2.772 1.640 -21.134) 21.378 8.681 ( 5.951 -5.746 1.392) 8.388 8.766 ( -11.649 -2.351 -2.463) 12.136 9.101 ( 1.197 -2.868 6.808) 7.483 9.405 ( -1.197 -3.933 -5.623) 6.966 9.653 ( 1.598 -2.918 16.687) 17.016 9.976 ( 3.924 -4.927 0.475) 6.316 9.991 ( -5.120 4.039 0.405) 6.534 10.130 ( -2.030 -0.536 -1.739) 2.726 10.298 ( -4.610 5.167 10.005) 12.168 10.484 ( -0.117 -6.339 4.582) 7.823 10.745 ( 3.728 2.530 -10.685) 11.596 10.924 ( 0.118 0.550 -6.547) 6.571 11.019 ( -3.261 2.920 -0.156) 4.380 11.080 ( 3.375 2.536 -5.495) 6.929 11.455 ( -3.515 2.166 3.542) 5.440 11.724 ( 1.130 -1.101 -10.886) 11.000 12.875 ( -1.176 0.624 14.567) 14.628 13.254 ( 4.803 -0.275 -5.521) 7.323 15.640 ( -6.151 -4.461 9.295) 12.006 15.788 ( 0.524 -5.163 4.104) 6.616 15.896 ( -4.022 -4.913 3.200) 7.110 16.111 ( -6.979 -3.024 -7.510) 10.689 16.525 ( -13.082 1.467 -2.655) 13.429 16.657 ( 7.237 -4.395 -7.938) 11.606 17.144 ( -0.099 1.030 3.095) 3.263 17.279 ( 1.272 -1.463 -3.773) 4.242 17.405 ( 1.872 -0.201 2.050) 2.783 17.468 ( -2.631 4.878 1.118) 5.654 17.682 ( -1.079 2.783 3.074) 4.284 17.805 ( 6.818 0.218 -1.895) 7.080 ======================= Grid point 76 (31/44) ======================= q-point: (-0.14 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.72e-04 2.72e-04 3.39e-05 3.39e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.743 ( -20.711 -2.290 15.288) 25.844 1.800 ( -19.958 0.211 11.284) 22.928 2.205 ( 9.650 -14.610 -10.202) 20.264 2.219 ( 8.885 -12.378 -9.933) 18.188 2.837 ( -3.903 0.983 10.820) 11.544 2.903 ( 1.586 1.898 -1.576) 2.933 3.034 ( 1.058 2.341 7.643) 8.063 3.133 ( 1.826 0.731 -6.127) 6.435 3.317 ( -8.542 2.471 -0.736) 8.923 3.353 ( -1.324 1.935 1.921) 3.031 3.466 ( 1.915 4.142 3.136) 5.536 3.636 ( 5.555 0.109 -6.016) 8.189 3.656 ( -1.071 2.831 0.849) 3.144 3.718 ( 1.717 -0.810 2.797) 3.380 3.776 ( -5.040 -2.862 0.976) 5.877 3.908 ( -4.493 -0.441 -0.658) 4.562 3.977 ( 2.319 -3.034 -3.442) 5.141 4.075 ( 2.395 -6.121 -3.245) 7.330 4.223 ( -3.562 0.356 4.917) 6.082 4.388 ( 1.348 -1.235 -10.581) 10.737 4.576 ( -3.009 3.151 1.124) 4.500 4.703 ( 5.620 -3.311 -5.133) 8.300 4.918 ( 1.126 1.922 0.704) 2.336 4.961 ( 5.488 1.883 0.190) 5.805 5.323 ( -4.083 2.395 7.790) 9.116 5.500 ( 4.518 -1.440 0.482) 4.766 5.549 ( -0.704 -2.031 -0.414) 2.190 5.603 ( -0.994 6.667 -9.674) 11.791 6.050 ( -6.959 5.265 -1.500) 8.854 6.198 ( 11.124 -1.794 1.484) 11.365 6.295 ( 0.894 3.018 12.711) 13.095 6.468 ( 4.403 1.205 -9.264) 10.327 6.814 ( 13.138 -0.002 18.596) 22.769 6.881 ( -4.932 8.820 -20.534) 22.886 7.202 ( 3.594 -0.325 18.367) 18.718 7.366 ( -6.262 -0.618 -19.399) 20.394 8.557 ( -10.889 0.149 -0.602) 10.907 8.734 ( 7.956 -8.349 -0.250) 11.535 9.194 ( 3.058 -0.923 6.380) 7.135 9.268 ( 0.007 -1.114 -8.815) 8.885 9.716 ( -9.596 -4.301 4.660) 11.502 9.840 ( -2.492 -9.306 -0.211) 9.636 10.077 ( -7.201 12.455 -9.042) 16.993 10.186 ( 12.234 -4.656 10.670) 16.888 10.361 ( -3.131 3.270 10.925) 11.826 10.496 ( -0.295 -0.503 -2.365) 2.435 10.743 ( 3.636 1.687 1.688) 4.350 10.812 ( -0.144 0.946 -9.591) 9.639 11.003 ( -3.258 1.461 1.587) 3.907 11.087 ( 2.242 -1.539 -3.189) 4.192 11.473 ( -5.485 3.159 6.827) 9.309 11.657 ( 5.187 -1.169 -6.941) 8.743 13.012 ( -3.218 1.071 11.882) 12.356 13.222 ( 4.678 -1.249 -10.701) 11.746 15.614 ( -7.029 -2.271 7.507) 10.532 15.744 ( -4.467 -5.340 -4.318) 8.192 15.835 ( -2.595 -0.477 5.093) 5.736 15.993 ( 5.610 -6.901 -2.425) 9.218 16.363 ( -11.370 3.309 4.726) 12.750 16.627 ( 7.924 -7.593 -6.524) 12.768 17.177 ( -1.663 1.703 2.639) 3.554 17.247 ( 1.214 -0.843 -3.201) 3.526 17.446 ( -1.045 1.881 2.400) 3.223 17.487 ( 1.040 1.947 -0.793) 2.345 17.714 ( -4.336 4.116 3.793) 7.080 17.858 ( 4.680 -0.666 -4.036) 6.216 ======================= Grid point 81 (32/44) ======================= q-point: (-0.43 -0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.72e-04 2.72e-04 3.39e-05 3.39e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.182 ( 0.000 -13.173 -7.388) 15.103 2.267 ( 0.000 -17.946 -9.486) 20.299 2.324 ( 0.000 -5.426 14.290) 15.285 2.559 ( 0.000 -2.944 9.020) 9.488 2.639 ( 0.000 -1.527 -2.892) 3.270 2.766 ( -0.000 1.193 4.818) 4.964 2.886 ( -0.000 3.397 12.465) 12.920 3.037 ( 0.000 -3.414 2.680) 4.340 3.100 ( -0.000 1.675 4.048) 4.381 3.299 ( -0.000 1.343 -7.612) 7.729 3.434 ( -0.000 5.535 -1.348) 5.697 3.562 ( -0.000 6.631 -2.411) 7.055 3.663 ( -0.000 -0.108 5.290) 5.291 3.949 ( -0.000 4.662 -2.015) 5.078 3.988 ( 0.000 -8.077 4.315) 9.157 4.070 ( 0.000 0.515 -11.618) 11.629 4.193 ( -0.000 2.756 -18.714) 18.915 4.203 ( 0.000 -2.900 0.453) 2.935 4.284 ( 0.000 -4.913 -4.011) 6.342 4.422 ( 0.000 -5.726 -7.369) 9.332 4.552 ( 0.000 -0.242 -2.725) 2.735 4.658 ( 0.000 -0.443 -3.055) 3.087 4.798 ( -0.000 5.475 3.666) 6.589 4.869 ( -0.000 8.393 -0.760) 8.427 5.154 ( -0.000 1.777 6.035) 6.291 5.346 ( 0.000 -2.139 8.587) 8.849 5.413 ( -0.000 5.325 -6.176) 8.155 5.767 ( -0.000 3.187 -6.097) 6.879 5.897 ( 0.000 -3.351 1.355) 3.614 5.953 ( -0.000 3.215 24.075) 24.289 6.189 ( -0.000 4.872 1.993) 5.264 6.248 ( -0.000 -0.336 13.429) 13.433 6.418 ( 0.000 0.179 -3.043) 3.048 6.864 ( -0.000 3.542 16.229) 16.611 7.195 ( -0.000 4.972 -15.116) 15.912 7.698 ( -0.000 5.311 -26.382) 26.911 8.583 ( 0.000 -7.558 2.440) 7.942 8.988 ( 0.000 -1.707 -3.054) 3.498 9.103 ( 0.000 -1.344 9.534) 9.629 9.481 ( 0.000 -4.172 19.610) 20.049 9.572 ( 0.000 -5.112 -11.775) 12.837 9.788 ( 0.000 -5.088 2.684) 5.753 10.128 ( -0.000 10.764 0.666) 10.784 10.224 ( 0.000 -12.009 -3.983) 12.652 10.349 ( -0.000 3.831 19.467) 19.840 10.511 ( 0.000 -3.782 -0.625) 3.834 10.674 ( -0.000 5.251 -9.735) 11.061 10.916 ( -0.000 1.798 -4.822) 5.146 10.954 ( -0.000 1.512 -3.096) 3.446 11.126 ( -0.000 3.084 -5.945) 6.698 11.504 ( -0.000 3.173 3.280) 4.564 11.706 ( 0.000 -1.930 -14.627) 14.754 12.892 ( -0.000 1.349 15.753) 15.811 13.176 ( 0.000 -0.617 -4.086) 4.132 15.702 ( 0.000 -7.164 8.895) 11.421 15.780 ( 0.000 -6.696 2.511) 7.151 16.001 ( 0.000 -3.935 3.462) 5.241 16.302 ( 0.000 -3.058 -5.122) 5.965 16.451 ( 0.000 -2.028 -11.216) 11.398 16.866 ( -0.000 4.576 -7.331) 8.642 17.065 ( 0.000 -1.728 3.409) 3.822 17.301 ( -0.000 0.228 -1.165) 1.187 17.309 ( 0.000 -2.123 0.482) 2.177 17.550 ( -0.000 1.404 4.918) 5.115 17.613 ( -0.000 0.897 -4.257) 4.351 17.726 ( -0.000 4.149 3.883) 5.683 ======================= Grid point 82 (33/44) ======================= q-point: (-0.29 -0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.72e-04 2.72e-04 3.39e-05 3.39e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.969 ( 4.760 -15.716 -11.759) 20.197 1.993 ( 4.033 -20.388 -11.572) 23.787 2.309 ( -14.514 -0.940 10.053) 17.681 2.404 ( -16.765 -2.303 3.880) 17.362 2.793 ( 5.043 0.244 8.501) 9.887 2.859 ( 0.764 2.596 3.175) 4.171 3.040 ( -0.693 1.979 8.228) 8.491 3.091 ( 0.915 0.595 -1.675) 1.999 3.184 ( 6.948 -0.158 4.292) 8.169 3.277 ( 7.750 0.313 -5.703) 9.627 3.508 ( -0.398 8.535 1.389) 8.657 3.561 ( 3.761 -0.878 -3.537) 5.237 3.670 ( -5.720 -0.746 -4.397) 7.253 3.800 ( -1.083 -3.788 -5.026) 6.386 3.910 ( -3.031 -1.318 -3.537) 4.840 3.950 ( -6.688 -3.333 -7.283) 10.435 4.024 ( 1.108 -0.630 -2.632) 2.925 4.144 ( -1.767 -1.682 -2.179) 3.271 4.284 ( 2.227 -2.081 -0.147) 3.052 4.324 ( 0.274 -3.258 -1.176) 3.475 4.536 ( 2.934 -1.059 -1.945) 3.676 4.677 ( -3.437 3.949 5.201) 7.379 4.869 ( -0.786 5.040 2.544) 5.700 4.926 ( -0.694 7.061 -0.859) 7.147 5.291 ( 4.821 0.837 7.409) 8.879 5.400 ( 4.001 1.852 -5.867) 7.339 5.460 ( 1.500 -1.877 8.745) 9.069 5.674 ( -1.980 2.091 -8.654) 9.120 5.942 ( 4.850 -2.375 2.867) 6.114 6.208 ( -2.902 8.306 0.649) 8.823 6.264 ( 0.946 2.963 16.912) 17.195 6.374 ( 1.579 1.424 -6.911) 7.231 6.513 ( 5.442 -0.423 19.687) 20.430 7.031 ( -3.712 9.550 -17.949) 20.668 7.115 ( 1.773 -1.013 20.086) 20.190 7.432 ( 0.486 4.115 -23.531) 23.893 8.560 ( 3.217 -8.624 1.143) 9.275 8.886 ( -7.946 1.235 -2.781) 8.509 9.196 ( -2.197 -1.954 9.925) 10.351 9.338 ( -6.194 -2.812 -6.383) 9.328 9.734 ( 12.143 -6.422 9.975) 16.976 9.809 ( 4.960 -6.735 0.119) 8.365 10.032 ( -7.133 -7.778 -1.951) 10.733 10.245 ( -2.806 13.128 1.761) 13.540 10.417 ( 0.010 -3.443 -1.602) 3.797 10.553 ( -3.122 2.724 -6.535) 7.738 10.642 ( 2.150 1.532 10.095) 10.435 10.831 ( -1.520 0.860 -8.740) 8.913 10.972 ( 4.363 0.565 -2.041) 4.849 11.084 ( -1.266 2.755 -2.035) 3.651 11.544 ( 2.278 -2.932 -10.348) 10.994 11.582 ( -1.796 4.302 5.898) 7.518 13.082 ( -1.258 2.390 13.626) 13.891 13.112 ( 2.100 -1.783 -7.625) 8.107 15.725 ( 0.877 -7.793 -2.462) 8.219 15.738 ( 0.634 -8.994 7.793) 11.917 15.939 ( -5.216 -3.466 -0.402) 6.276 16.150 ( -8.881 0.716 -4.792) 10.117 16.379 ( 8.115 -4.757 -8.512) 12.686 16.734 ( -11.660 3.938 -1.037) 12.350 17.139 ( 4.976 -1.071 1.144) 5.217 17.250 ( -2.400 -0.096 -0.031) 2.402 17.370 ( 5.134 0.108 0.710) 5.184 17.522 ( -2.691 0.915 -2.359) 3.693 17.659 ( 6.166 -1.255 -0.593) 6.321 17.809 ( -1.480 4.311 4.324) 6.283 ======================= Grid point 89 (34/44) ======================= q-point: (-0.29 -0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.72e-04 2.72e-04 3.39e-05 3.39e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.618 ( 0.000 -22.375 -13.420) 26.091 1.632 ( 0.000 -18.458 -12.943) 22.544 2.493 ( 0.000 -1.303 -3.409) 3.650 2.513 ( 0.000 -0.894 5.936) 6.003 2.778 ( 0.000 -7.856 -17.715) 19.379 2.951 ( -0.000 2.584 12.922) 13.178 3.080 ( -0.000 6.651 -8.439) 10.745 3.106 ( 0.000 -1.245 5.007) 5.160 3.187 ( 0.000 -1.743 2.963) 3.438 3.252 ( -0.000 0.468 13.845) 13.853 3.294 ( 0.000 -7.060 -6.483) 9.585 3.575 ( -0.000 5.888 -2.107) 6.254 3.716 ( -0.000 4.076 -4.981) 6.436 3.755 ( 0.000 -5.641 5.947) 8.197 3.805 ( -0.000 1.448 -11.843) 11.931 3.997 ( 0.000 -1.977 -4.235) 4.674 4.032 ( -0.000 3.061 -1.980) 3.645 4.089 ( -0.000 0.869 7.399) 7.450 4.246 ( 0.000 -5.342 0.241) 5.347 4.357 ( -0.000 0.089 9.293) 9.293 4.478 ( 0.000 -2.955 -1.347) 3.247 4.880 ( -0.000 6.510 10.010) 11.941 4.954 ( -0.000 4.109 3.652) 5.497 4.956 ( -0.000 4.108 -3.291) 5.264 5.229 ( 0.000 -1.437 -5.587) 5.768 5.384 ( -0.000 3.534 4.498) 5.720 5.583 ( -0.000 1.526 -10.850) 10.957 5.585 ( 0.000 -3.162 13.452) 13.819 5.920 ( 0.000 -3.198 3.232) 4.547 6.259 ( -0.000 2.153 -11.487) 11.687 6.306 ( -0.000 10.225 0.156) 10.226 6.494 ( -0.000 4.655 12.897) 13.711 6.722 ( -0.000 0.126 20.165) 20.165 6.946 ( -0.000 11.893 -16.361) 20.227 7.195 ( -0.000 5.490 -19.932) 20.674 7.322 ( 0.000 -6.296 20.185) 21.144 8.470 ( 0.000 -9.443 0.809) 9.478 8.933 ( -0.000 5.299 -3.303) 6.244 9.277 ( 0.000 -0.977 2.000) 2.226 9.473 ( 0.000 -1.161 12.426) 12.480 9.540 ( 0.000 -4.161 -3.093) 5.184 9.695 ( 0.000 -7.793 -3.135) 8.400 10.028 ( 0.000 -3.633 -1.279) 3.851 10.267 ( 0.000 -4.779 -11.275) 12.246 10.377 ( -0.000 8.986 -7.595) 11.766 10.533 ( 0.000 -1.105 5.194) 5.310 10.747 ( 0.000 -1.892 -4.730) 5.094 10.805 ( -0.000 -0.106 7.455) 7.456 10.927 ( -0.000 3.313 -0.737) 3.394 11.106 ( -0.000 3.115 1.964) 3.682 11.378 ( 0.000 -5.751 -7.233) 9.241 11.717 ( -0.000 5.640 6.470) 8.583 12.973 ( 0.000 -2.442 -9.905) 10.202 13.275 ( -0.000 4.127 11.414) 12.138 15.588 ( 0.000 -6.977 -8.055) 10.656 15.682 ( 0.000 -11.199 1.044) 11.247 15.986 ( 0.000 -1.613 2.238) 2.759 16.115 ( 0.000 -1.424 -12.539) 12.619 16.236 ( 0.000 -2.044 1.648) 2.626 16.882 ( -0.000 5.269 1.542) 5.490 17.084 ( 0.000 -1.903 1.365) 2.341 17.293 ( 0.000 -0.799 -0.019) 0.799 17.304 ( -0.000 0.649 0.425) 0.775 17.489 ( 0.000 -0.430 -5.540) 5.557 17.610 ( 0.000 -1.717 1.788) 2.479 17.903 ( -0.000 2.415 3.954) 4.634 ======================= Grid point 114 (35/44) ======================= q-point: ( 0.29 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.72e-04 2.72e-04 3.39e-05 3.39e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.027 ( 0.000 -0.000 24.315) 24.315 2.027 ( 0.000 -0.000 24.315) 24.315 2.578 ( -0.000 0.000 -10.496) 10.496 2.623 ( 0.000 0.000 4.234) 4.234 2.623 ( -0.000 -0.000 4.234) 4.234 3.042 ( -0.000 0.000 -5.871) 5.871 3.042 ( -0.000 0.000 -5.871) 5.871 3.055 ( -0.000 0.000 -1.431) 1.431 3.085 ( 0.000 0.000 -1.764) 1.764 3.085 ( -0.000 0.000 -1.764) 1.764 3.546 ( 0.000 0.000 -1.278) 1.278 3.546 ( -0.000 0.000 -1.278) 1.278 3.648 ( -0.000 0.000 -8.047) 8.047 3.679 ( 0.000 -0.000 29.360) 29.360 4.022 ( 0.000 0.000 0.911) 0.911 4.022 ( -0.000 -0.000 0.911) 0.911 4.301 ( 0.000 -0.000 5.960) 5.960 4.315 ( 0.000 -0.000 4.564) 4.564 4.522 ( 0.000 -0.000 2.360) 2.360 4.522 ( -0.000 -0.000 2.360) 2.360 4.572 ( 0.000 0.000 -3.245) 3.245 4.572 ( -0.000 0.000 -3.245) 3.245 4.779 ( 0.000 -0.000 23.406) 23.406 4.840 ( 0.000 0.000 -12.143) 12.143 4.840 ( -0.000 0.000 -12.143) 12.143 5.292 ( -0.000 0.000 -4.534) 4.534 5.292 ( -0.000 0.000 -4.534) 4.534 5.575 ( -0.000 0.000 -3.917) 3.917 5.882 ( -0.000 0.000 -22.249) 22.249 6.044 ( 0.000 -0.000 7.038) 7.038 6.213 ( 0.000 0.000 -8.214) 8.214 6.213 ( -0.000 0.000 -8.214) 8.214 6.344 ( -0.000 0.000 -9.168) 9.168 6.456 ( -0.000 0.000 -0.744) 0.744 7.806 ( 0.000 -0.000 3.777) 3.777 7.806 ( -0.000 -0.000 3.777) 3.777 8.579 ( 0.000 -0.000 9.410) 9.410 8.967 ( 0.000 0.000 -5.671) 5.671 8.967 ( -0.000 0.000 -5.671) 5.671 9.297 ( -0.000 0.000 -0.195) 0.195 9.543 ( 0.000 -0.000 12.475) 12.475 9.543 ( 0.000 -0.000 12.475) 12.475 10.175 ( 0.000 0.000 -1.464) 1.464 10.175 ( 0.000 0.000 -1.464) 1.464 10.590 ( 0.000 0.000 -4.470) 4.470 10.590 ( -0.000 0.000 -4.470) 4.470 10.757 ( 0.000 0.000 -1.494) 1.494 10.757 ( 0.000 0.000 -1.494) 1.494 11.145 ( 0.000 0.000 0.561) 0.561 11.145 ( -0.000 -0.000 0.561) 0.561 11.590 ( -0.000 0.000 -9.613) 9.613 11.814 ( 0.000 -0.000 22.974) 22.974 12.720 ( -0.000 0.000 -18.298) 18.298 13.086 ( 0.000 -0.000 4.373) 4.373 15.651 ( 0.000 -0.000 7.386) 7.386 15.651 ( 0.000 -0.000 7.386) 7.386 15.824 ( 0.000 -0.000 2.705) 2.705 16.712 ( 0.000 -0.000 13.000) 13.000 16.712 ( 0.000 -0.000 13.000) 13.000 16.946 ( 0.000 0.000 -4.816) 4.816 16.946 ( -0.000 0.000 -4.816) 4.816 17.216 ( -0.000 0.000 -10.955) 10.955 17.383 ( -0.000 0.000 -1.976) 1.976 17.506 ( 0.000 -0.000 0.379) 0.379 17.506 ( -0.000 -0.000 0.379) 0.379 17.594 ( 0.000 -0.000 1.833) 1.833 ======================= Grid point 115 (36/44) ======================= q-point: ( 0.43 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.72e-04 2.72e-04 3.39e-05 3.39e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.269 ( -1.957 -1.130 21.048) 21.169 2.336 ( -1.112 -0.642 15.455) 15.508 2.357 ( -12.192 -7.039 6.220) 15.391 2.500 ( -11.877 -6.857 2.985) 14.035 2.779 ( 4.768 2.753 1.977) 5.850 2.894 ( -2.985 -1.723 -7.064) 7.860 3.044 ( 1.910 1.102 -0.271) 2.222 3.052 ( 1.496 0.864 -1.003) 1.997 3.107 ( 6.584 3.801 -0.365) 7.611 3.172 ( 4.939 2.852 0.208) 5.707 3.410 ( -3.874 -2.237 -3.909) 5.941 3.522 ( -1.438 -0.830 -9.085) 9.236 3.636 ( 4.383 2.531 -1.138) 5.188 3.849 ( -6.287 -3.630 0.492) 7.276 4.052 ( 5.595 3.230 13.451) 14.922 4.125 ( 1.268 0.732 -4.652) 4.877 4.254 ( -14.823 -8.558 6.873) 18.445 4.311 ( -2.501 -1.444 -2.282) 3.680 4.436 ( 0.564 0.326 3.927) 3.980 4.452 ( 0.482 0.278 -1.758) 1.844 4.578 ( -3.046 -1.758 -4.503) 5.714 4.650 ( 5.440 3.141 -6.736) 9.210 4.734 ( 6.511 3.759 -7.552) 10.656 4.905 ( 10.184 5.880 -0.821) 11.789 5.076 ( -0.495 -0.286 25.048) 25.055 5.174 ( -2.786 -1.608 -7.898) 8.528 5.279 ( 1.561 0.901 -1.762) 2.520 5.577 ( 4.599 2.655 -2.609) 5.917 5.639 ( -0.318 -0.184 -14.305) 14.309 6.049 ( -2.247 -1.297 0.371) 2.621 6.162 ( 2.766 1.597 2.909) 4.320 6.234 ( 0.097 0.056 -7.130) 7.131 6.313 ( 7.606 4.391 0.523) 8.798 6.448 ( 0.360 0.208 -0.965) 1.051 7.642 ( -5.907 -3.410 -11.420) 13.302 7.889 ( 4.373 2.525 -6.297) 8.072 8.671 ( -1.621 -0.936 8.531) 8.734 8.928 ( -0.631 -0.364 5.213) 5.263 9.042 ( 5.436 3.138 4.083) 7.488 9.217 ( -6.440 -3.718 -1.747) 7.638 9.711 ( -1.714 -0.990 13.067) 13.216 9.726 ( 1.248 0.720 16.646) 16.708 10.074 ( -3.520 -2.032 -0.665) 4.118 10.110 ( -2.191 -1.265 -11.680) 11.950 10.537 ( -1.290 -0.745 -6.920) 7.078 10.630 ( 6.813 3.933 1.265) 7.968 10.667 ( -1.875 -1.082 -0.066) 2.166 10.809 ( 2.794 1.613 -1.933) 3.761 11.080 ( -2.736 -1.579 -4.275) 5.315 11.145 ( -0.259 -0.150 -2.227) 2.247 11.488 ( -0.176 -0.101 -6.275) 6.278 12.001 ( -0.816 -0.471 4.386) 4.486 12.576 ( 0.580 0.335 -2.141) 2.244 13.155 ( 2.554 1.475 2.547) 3.897 15.723 ( -3.711 -2.142 8.125) 9.185 15.726 ( -1.361 -0.786 8.647) 8.789 15.890 ( 0.303 0.175 6.165) 6.175 16.696 ( -11.603 -6.699 -2.347) 13.602 16.753 ( -1.616 -0.933 2.818) 3.380 16.861 ( -2.883 -1.665 4.024) 5.222 17.043 ( -1.029 -0.594 -8.206) 8.291 17.099 ( 7.017 4.051 3.801) 8.950 17.367 ( -0.234 -0.135 -0.038) 0.272 17.457 ( 0.176 0.102 -3.710) 3.715 17.569 ( 1.457 0.841 0.020) 1.683 17.656 ( 5.437 3.139 -0.604) 6.307 ======================= Grid point 116 (37/44) ======================= q-point: (-0.43 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.72e-04 2.72e-04 3.39e-05 3.39e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.097 ( -19.446 -11.227 12.501) 25.700 2.193 ( -17.551 -10.133 2.678) 20.443 2.511 ( -0.923 -0.533 7.368) 7.445 2.534 ( 0.053 0.031 19.519) 19.519 2.753 ( -2.188 -1.263 -7.345) 7.767 2.811 ( -1.121 -0.647 -2.323) 2.659 3.076 ( 1.920 1.108 -1.863) 2.896 3.123 ( 1.571 0.907 5.292) 5.594 3.284 ( 5.870 3.389 0.547) 6.800 3.301 ( 1.834 1.059 -6.546) 6.880 3.306 ( 5.897 3.405 7.387) 10.047 3.432 ( 1.224 0.706 -2.497) 2.869 3.654 ( 0.483 0.279 -8.785) 8.802 3.775 ( 1.061 0.612 1.151) 1.681 3.860 ( -17.110 -9.879 -5.242) 20.441 4.095 ( -7.627 -4.403 1.573) 8.946 4.113 ( -6.831 -3.944 4.826) 9.247 4.300 ( 6.643 3.835 -11.336) 13.687 4.479 ( -2.273 -1.313 2.036) 3.322 4.535 ( 1.868 1.078 -2.860) 3.582 4.553 ( 6.871 3.967 5.828) 9.845 4.662 ( 1.427 0.824 -13.798) 13.896 4.716 ( 6.227 3.595 -2.938) 7.767 5.014 ( -0.709 -0.409 -10.159) 10.192 5.098 ( 4.253 2.456 4.125) 6.413 5.288 ( 0.109 0.063 1.846) 1.850 5.311 ( 2.683 1.549 7.099) 7.746 5.652 ( 3.985 2.301 12.591) 13.405 5.687 ( 8.438 4.872 -2.538) 10.068 6.073 ( 2.671 1.542 0.476) 3.121 6.154 ( -0.266 -0.154 -5.326) 5.335 6.269 ( 4.030 2.327 4.506) 6.478 6.468 ( 2.041 1.178 1.445) 2.764 6.537 ( 8.150 4.705 9.559) 13.414 7.339 ( -4.930 -2.846 -18.882) 19.722 7.822 ( 2.711 1.565 -15.768) 16.076 8.737 ( -1.063 -0.614 7.186) 7.290 8.961 ( -8.823 -5.094 0.620) 10.206 9.094 ( 1.011 0.584 4.745) 4.887 9.263 ( 5.003 2.888 13.384) 14.578 9.778 ( -5.990 -3.458 10.497) 12.571 9.842 ( -0.969 -0.559 -12.752) 12.801 10.008 ( -1.726 -0.996 16.605) 16.724 10.025 ( -1.968 -1.136 1.980) 3.014 10.376 ( -4.891 -2.824 -7.072) 9.050 10.702 ( 4.249 2.453 0.652) 4.950 10.759 ( 1.342 0.775 0.249) 1.569 10.861 ( 6.042 3.488 -0.299) 6.983 10.933 ( -3.869 -2.234 -8.847) 9.911 11.087 ( 0.502 0.290 -7.059) 7.083 11.430 ( -0.806 -0.466 -1.959) 2.169 11.897 ( -1.720 -0.993 -11.856) 12.021 12.686 ( 0.723 0.418 13.392) 13.418 13.239 ( 4.357 2.516 -0.666) 5.075 15.708 ( -8.077 -4.663 8.930) 12.913 15.799 ( -1.959 -1.131 8.323) 8.625 15.958 ( -2.322 -1.341 8.332) 8.753 16.399 ( -11.724 -6.769 -7.033) 15.255 16.671 ( -9.805 -5.661 -6.328) 12.970 16.774 ( 3.835 2.214 -2.842) 5.262 17.067 ( 1.521 0.878 3.212) 3.661 17.246 ( 1.901 1.097 4.765) 5.246 17.364 ( -0.471 -0.272 -0.648) 0.845 17.414 ( 0.783 0.452 -3.256) 3.379 17.599 ( 1.779 1.027 -0.047) 2.055 17.764 ( 6.477 3.739 -1.640) 7.657 ======================= Grid point 117 (38/44) ======================= q-point: (-0.29 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.72e-04 2.72e-04 3.39e-05 3.39e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.869 ( -20.769 -11.991 14.108) 27.823 1.872 ( -19.104 -11.030 6.485) 22.993 2.516 ( -2.497 -1.442 0.652) 2.956 2.620 ( -2.087 -1.205 -6.234) 6.684 2.745 ( -5.929 -3.423 7.034) 9.815 2.796 ( 3.413 1.971 15.716) 16.202 3.064 ( 1.598 0.923 -6.185) 6.454 3.167 ( -0.303 -0.175 -0.916) 0.981 3.233 ( 1.800 1.039 -6.401) 6.730 3.407 ( 5.748 3.319 -4.172) 7.840 3.471 ( -13.980 -8.072 1.731) 16.236 3.491 ( -0.771 -0.445 -10.092) 10.131 3.533 ( 4.161 2.402 3.889) 6.181 3.585 ( 4.333 2.502 13.947) 14.817 3.863 ( 5.439 3.140 -3.336) 7.112 3.954 ( -6.640 -3.834 2.779) 8.156 4.041 ( -5.393 -3.114 3.342) 7.068 4.225 ( 2.022 1.168 -13.525) 13.725 4.395 ( -6.344 -3.663 -2.224) 7.656 4.499 ( -0.537 -0.310 -12.593) 12.608 4.507 ( -0.695 -0.401 -1.638) 1.824 4.782 ( 7.957 4.594 4.977) 10.449 4.817 ( 7.029 4.058 -2.914) 8.624 4.945 ( 4.432 2.559 -8.149) 9.622 5.171 ( 0.079 0.045 4.428) 4.429 5.342 ( 1.142 0.659 3.846) 4.066 5.445 ( 3.975 2.295 4.027) 6.106 5.754 ( 3.702 2.138 -11.098) 11.892 5.916 ( 1.855 1.071 12.104) 12.292 6.111 ( 0.334 0.193 1.832) 1.872 6.139 ( 6.554 3.784 -0.989) 7.632 6.463 ( 5.381 3.107 4.935) 7.935 6.585 ( 6.865 3.963 7.839) 11.148 6.852 ( 7.126 4.114 16.157) 18.131 7.012 ( -2.714 -1.567 -21.435) 21.663 7.625 ( -0.534 -0.308 -19.644) 19.653 8.704 ( -11.598 -6.696 -3.577) 13.861 8.817 ( 1.613 0.932 5.352) 5.667 9.240 ( 2.999 1.732 5.452) 6.459 9.496 ( 0.346 0.200 11.834) 11.841 9.636 ( -0.205 -0.119 -14.925) 14.927 9.759 ( -6.772 -3.910 8.820) 11.788 10.031 ( -2.392 -1.381 4.519) 5.296 10.186 ( -3.612 -2.086 16.844) 17.353 10.244 ( 0.628 0.363 -2.897) 2.987 10.715 ( -3.095 -1.787 -13.089) 13.568 10.737 ( -2.064 -1.192 0.980) 2.576 10.825 ( 4.281 2.472 2.744) 5.654 10.914 ( -0.793 -0.458 -4.826) 4.912 11.058 ( 6.635 3.831 -6.561) 10.087 11.399 ( -2.827 -1.632 2.464) 4.090 11.746 ( 0.949 0.548 -9.216) 9.281 12.858 ( -0.547 -0.316 13.200) 13.215 13.295 ( 4.638 2.678 -5.556) 7.717 15.638 ( -9.425 -5.442 9.329) 14.335 15.832 ( -5.388 -3.111 6.441) 8.955 16.018 ( -2.783 -1.607 10.421) 10.905 16.097 ( -7.435 -4.293 -7.640) 11.492 16.404 ( -8.044 -4.644 -6.716) 11.463 16.824 ( 5.441 3.142 -4.532) 7.747 17.109 ( -0.711 -0.411 1.764) 1.946 17.295 ( -0.652 -0.376 2.186) 2.312 17.323 ( 0.008 0.004 -3.450) 3.450 17.433 ( 0.259 0.149 3.443) 3.456 17.627 ( 0.712 0.411 -0.103) 0.829 17.862 ( 5.423 3.131 -2.399) 6.706 ======================= Grid point 122 (39/44) ======================= q-point: ( 0.43 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.72e-04 2.72e-04 3.39e-05 3.39e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.480 ( 0.000 -10.254 10.842) 14.923 2.502 ( 0.000 -2.752 11.912) 12.226 2.513 ( 0.000 -4.837 14.553) 15.336 2.650 ( 0.000 -2.004 9.226) 9.441 2.751 ( -0.000 1.171 -1.036) 1.563 2.783 ( 0.000 -7.943 -6.394) 10.197 2.976 ( 0.000 -7.592 2.159) 7.893 3.046 ( 0.000 -0.699 3.515) 3.583 3.107 ( -0.000 7.177 3.834) 8.137 3.204 ( -0.000 6.403 -1.582) 6.596 3.334 ( 0.000 -6.613 -5.252) 8.445 3.431 ( -0.000 3.128 -7.430) 8.061 3.644 ( -0.000 4.004 -1.002) 4.127 3.822 ( 0.000 -3.823 -4.066) 5.582 4.069 ( -0.000 8.341 -7.366) 11.128 4.120 ( -0.000 8.150 -10.802) 13.531 4.289 ( 0.000 -11.401 5.759) 12.773 4.348 ( 0.000 -6.064 -1.371) 6.217 4.452 ( 0.000 -2.199 3.237) 3.914 4.465 ( 0.000 -4.560 3.582) 5.799 4.546 ( -0.000 2.197 -1.020) 2.422 4.566 ( -0.000 3.974 -4.365) 5.903 4.646 ( -0.000 6.346 -6.937) 9.402 4.905 ( -0.000 11.422 2.552) 11.704 5.050 ( 0.000 -6.632 -9.330) 11.447 5.239 ( -0.000 5.608 -4.881) 7.435 5.345 ( 0.000 -0.979 8.810) 8.864 5.549 ( -0.000 5.825 -1.760) 6.085 5.584 ( -0.000 0.836 12.129) 12.158 6.074 ( 0.000 -2.810 -2.014) 3.457 6.131 ( 0.000 -3.776 5.047) 6.303 6.182 ( 0.000 -0.227 0.732) 0.766 6.406 ( -0.000 9.951 10.439) 14.422 6.437 ( -0.000 1.083 -1.344) 1.726 7.449 ( 0.000 -6.811 -18.077) 19.317 7.737 ( -0.000 9.067 -20.609) 22.516 8.763 ( 0.000 -4.898 8.354) 9.684 9.027 ( 0.000 -1.140 9.349) 9.418 9.152 ( -0.000 3.529 14.414) 14.840 9.203 ( 0.000 -3.567 -1.882) 4.033 9.860 ( 0.000 -3.008 -1.809) 3.510 9.911 ( 0.000 -1.337 14.089) 14.152 10.002 ( 0.000 -2.826 -5.889) 6.532 10.045 ( -0.000 0.548 7.680) 7.700 10.548 ( -0.000 2.685 -4.884) 5.573 10.578 ( -0.000 0.068 3.182) 3.183 10.632 ( 0.000 -4.566 -0.680) 4.617 10.805 ( -0.000 5.685 -2.446) 6.189 11.000 ( 0.000 -2.842 -7.515) 8.035 11.100 ( -0.000 2.825 -7.818) 8.312 11.434 ( -0.000 0.952 -2.828) 2.984 11.924 ( 0.000 -0.557 -13.896) 13.908 12.672 ( -0.000 0.640 14.309) 14.323 13.167 ( -0.000 1.520 0.371) 1.565 15.810 ( 0.000 -5.952 10.887) 12.408 15.877 ( 0.000 -2.085 10.514) 10.719 15.987 ( -0.000 0.376 8.991) 8.998 16.634 ( 0.000 -8.085 -9.243) 12.280 16.673 ( 0.000 -4.008 -8.100) 9.037 16.895 ( -0.000 0.895 -13.788) 13.817 17.008 ( -0.000 -0.427 9.663) 9.673 17.207 ( -0.000 8.362 9.910) 12.967 17.375 ( -0.000 -0.019 0.931) 0.931 17.397 ( 0.000 -4.679 -1.786) 5.008 17.591 ( -0.000 5.153 -1.502) 5.367 17.601 ( -0.000 1.611 -2.491) 2.966 ======================= Grid point 123 (40/44) ======================= q-point: (-0.43 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.72e-04 2.72e-04 3.39e-05 3.39e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.379 ( -13.627 -9.656 7.179) 18.179 2.471 ( -14.965 -7.654 10.425) 19.779 2.570 ( -0.773 -6.037 2.420) 6.549 2.621 ( -1.133 -9.371 -4.492) 10.453 2.766 ( 3.605 -1.061 0.254) 3.766 2.787 ( -2.427 0.304 15.809) 15.997 2.969 ( 3.653 -9.800 1.071) 10.514 3.163 ( 5.480 -0.504 5.344) 7.671 3.180 ( 2.979 -2.292 -1.676) 4.116 3.238 ( 0.796 1.639 -3.810) 4.223 3.338 ( 5.807 7.668 4.877) 10.784 3.395 ( 2.802 2.316 -5.113) 6.273 3.643 ( -2.362 5.094 -3.658) 6.701 3.741 ( -2.992 1.882 -1.026) 3.680 3.934 ( -8.595 2.601 -11.934) 14.935 4.036 ( 5.136 6.227 -16.465) 18.337 4.198 ( -5.890 -7.685 5.765) 11.269 4.331 ( -7.926 -4.301 6.465) 11.096 4.395 ( 2.925 -6.180 -2.348) 7.230 4.497 ( 2.099 1.478 -0.839) 2.701 4.546 ( 0.296 2.731 -5.736) 6.360 4.596 ( 2.547 3.660 1.522) 4.711 4.671 ( 0.501 5.823 0.138) 5.846 4.845 ( 0.642 -6.622 -11.442) 13.235 5.088 ( 5.981 5.688 3.300) 8.889 5.262 ( 3.175 7.917 -4.918) 9.846 5.388 ( 0.355 -0.770 6.361) 6.418 5.611 ( 3.074 6.824 -3.267) 8.167 5.858 ( 1.316 3.823 19.090) 19.513 6.022 ( 1.567 -2.540 -2.446) 3.859 6.117 ( -0.335 0.516 -0.781) 0.995 6.327 ( 3.063 -2.727 15.411) 15.947 6.431 ( 2.911 0.623 -2.288) 3.755 6.692 ( 2.898 9.122 17.586) 20.022 7.132 ( -3.921 -1.831 -21.529) 21.959 7.551 ( 3.542 6.330 -24.794) 25.834 8.805 ( 0.231 -6.734 7.137) 9.815 9.031 ( -8.053 -5.532 -3.768) 10.472 9.152 ( 1.110 -2.089 10.108) 10.381 9.450 ( 1.206 5.360 16.886) 17.757 9.669 ( -0.963 -2.101 -12.170) 12.387 9.951 ( 2.664 0.360 -4.892) 5.582 9.999 ( -2.851 -5.544 10.056) 11.832 10.271 ( -1.447 1.277 20.626) 20.716 10.374 ( -8.534 -3.267 -6.263) 11.078 10.626 ( 3.762 -3.753 0.999) 5.407 10.678 ( 5.096 -3.590 -2.975) 6.907 10.834 ( 2.407 5.921 -2.139) 6.740 10.893 ( -0.352 3.181 -6.416) 7.170 10.997 ( -2.124 3.869 -10.804) 11.671 11.438 ( -0.230 1.442 1.653) 2.205 11.736 ( 0.087 -0.369 -14.092) 14.097 12.862 ( 0.057 0.770 14.307) 14.328 13.182 ( 2.264 1.297 -3.176) 4.111 15.874 ( -3.344 -7.082 11.847) 14.201 15.942 ( -3.454 -4.523 9.523) 11.094 16.070 ( -1.986 -3.831 8.170) 9.240 16.374 ( -7.773 -6.539 -10.571) 14.660 16.595 ( 5.948 -2.522 -8.294) 10.514 16.688 ( -6.427 1.826 -10.817) 12.714 17.117 ( 1.111 -0.597 6.283) 6.408 17.309 ( -1.197 -1.593 -3.060) 3.652 17.376 ( -1.850 4.619 5.454) 7.383 17.402 ( 0.944 -0.628 2.068) 2.358 17.591 ( 1.362 3.271 -0.642) 3.601 17.666 ( 5.933 3.367 -2.678) 7.329 ======================= Grid point 124 (41/44) ======================= q-point: (-0.29 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.72e-04 2.72e-04 3.39e-05 3.39e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.155 ( -17.676 -6.976 8.023) 20.627 2.250 ( -20.705 -8.787 9.866) 24.561 2.449 ( 3.855 -12.415 -7.621) 15.069 2.502 ( 0.160 -10.578 -1.754) 10.724 2.828 ( 0.697 -0.218 4.009) 4.075 2.898 ( 1.963 -5.382 -2.304) 6.175 2.978 ( 0.398 1.150 8.695) 8.780 3.125 ( 2.146 -2.517 -7.391) 8.098 3.218 ( -4.603 7.486 -0.738) 8.819 3.303 ( 2.528 3.199 -1.993) 4.539 3.397 ( 0.389 4.780 -5.956) 7.647 3.493 ( 9.635 -0.517 0.007) 9.648 3.663 ( -6.242 2.089 4.274) 7.848 3.724 ( 0.578 0.891 4.920) 5.034 3.805 ( 0.451 2.748 3.874) 4.771 3.946 ( 2.099 0.672 -9.715) 9.962 4.137 ( -5.813 -5.431 4.955) 9.372 4.205 ( -7.316 -3.893 1.008) 8.349 4.340 ( -2.147 -4.375 -0.368) 4.887 4.451 ( -4.528 -1.296 -6.973) 8.414 4.522 ( -0.237 2.301 0.303) 2.333 4.649 ( 8.039 -1.097 -6.419) 10.345 4.769 ( 5.340 5.391 2.612) 8.025 4.806 ( 5.055 1.662 -2.137) 5.734 5.239 ( 2.310 4.622 6.277) 8.131 5.318 ( 2.913 7.966 -6.741) 10.835 5.522 ( 2.796 -0.062 10.004) 10.387 5.606 ( 0.511 1.866 -9.668) 9.860 5.997 ( -2.198 3.512 -0.876) 4.234 6.059 ( 6.289 0.705 1.079) 6.420 6.213 ( 0.974 1.749 13.297) 13.446 6.380 ( 3.125 1.138 -9.190) 9.773 6.653 ( 8.067 -0.604 19.202) 20.836 6.799 ( -4.527 2.446 -22.203) 22.792 7.057 ( 3.846 6.462 21.951) 23.204 7.349 ( 3.008 3.711 -23.594) 24.072 8.780 ( -11.259 -4.269 -4.398) 12.819 8.838 ( 2.004 -6.497 5.203) 8.561 9.268 ( 0.787 -4.226 8.969) 9.946 9.391 ( -0.451 -5.964 -10.972) 12.496 9.778 ( -5.231 13.214 7.440) 16.042 9.955 ( -4.727 -3.161 8.876) 10.542 10.042 ( 5.786 -2.445 0.964) 6.355 10.136 ( -1.642 -4.787 -9.049) 10.368 10.427 ( -5.495 -1.530 11.785) 13.092 10.574 ( -1.013 -5.140 -6.611) 8.435 10.699 ( 4.480 -2.582 5.727) 7.716 10.790 ( 0.630 1.203 -13.550) 13.618 10.922 ( -2.111 7.337 -0.147) 7.636 10.980 ( 5.570 4.428 0.871) 7.169 11.482 ( -1.815 1.045 5.909) 6.269 11.610 ( 2.334 0.292 -8.905) 9.210 13.018 ( -0.916 0.880 10.860) 10.934 13.166 ( 3.179 0.771 -8.159) 8.790 15.838 ( -9.416 -5.481 7.047) 12.976 15.955 ( -0.721 -6.265 5.888) 8.628 16.026 ( -9.215 -6.773 -4.918) 12.449 16.122 ( 0.383 -6.703 0.829) 6.765 16.454 ( -10.625 3.322 -3.049) 11.542 16.654 ( 9.428 -3.473 -3.252) 10.561 17.166 ( -2.729 1.043 2.503) 3.847 17.251 ( 2.022 -1.614 -3.130) 4.061 17.391 ( -4.342 4.125 0.478) 6.009 17.457 ( 2.823 -1.574 3.387) 4.682 17.647 ( -0.776 4.449 1.326) 4.707 17.754 ( 6.909 2.206 -3.297) 7.967 ======================= Grid point 130 (42/44) ======================= q-point: (-0.43 -0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.72e-04 2.72e-04 3.39e-05 3.39e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.368 ( 0.000 -16.542 -5.808) 17.532 2.492 ( 0.000 -15.197 -3.096) 15.509 2.530 ( 0.000 -5.148 4.718) 6.983 2.626 ( 0.000 -3.472 -4.509) 5.691 2.840 ( 0.000 -6.851 17.555) 18.844 2.870 ( 0.000 -6.324 0.415) 6.337 3.005 ( -0.000 1.843 15.214) 15.325 3.093 ( 0.000 -1.364 0.406) 1.423 3.156 ( 0.000 -1.400 3.848) 4.095 3.176 ( 0.000 -1.133 -10.925) 10.983 3.305 ( -0.000 6.422 -1.689) 6.640 3.455 ( -0.000 7.159 5.153) 8.820 3.711 ( -0.000 2.447 4.662) 5.265 3.798 ( -0.000 4.223 -17.307) 17.815 3.845 ( -0.000 6.359 1.943) 6.649 3.856 ( -0.000 5.351 -15.353) 16.259 4.272 ( 0.000 -5.370 -1.979) 5.723 4.302 ( 0.000 -10.435 4.461) 11.349 4.332 ( 0.000 -3.409 0.255) 3.418 4.477 ( 0.000 -5.406 -2.019) 5.771 4.542 ( 0.000 -1.204 2.027) 2.358 4.592 ( -0.000 1.674 -4.876) 5.156 4.708 ( -0.000 8.212 -1.408) 8.332 4.751 ( -0.000 3.573 1.994) 4.091 5.140 ( -0.000 6.673 4.702) 8.163 5.239 ( -0.000 6.525 -4.761) 8.077 5.467 ( -0.000 1.145 8.096) 8.177 5.600 ( -0.000 6.151 -6.516) 8.960 5.964 ( 0.000 -2.508 0.108) 2.511 6.036 ( -0.000 5.624 1.651) 5.861 6.201 ( -0.000 1.476 14.056) 14.133 6.334 ( -0.000 0.976 -9.265) 9.316 6.518 ( 0.000 -3.553 21.960) 22.245 6.903 ( -0.000 2.184 -21.291) 21.403 6.995 ( -0.000 7.997 22.341) 23.729 7.262 ( -0.000 7.333 -26.217) 27.223 8.802 ( 0.000 -10.749 5.958) 12.290 8.989 ( 0.000 -4.320 -5.726) 7.173 9.275 ( 0.000 -2.681 12.633) 12.914 9.482 ( 0.000 -1.632 -12.074) 12.184 9.679 ( -0.000 0.189 6.027) 6.029 9.892 ( -0.000 10.618 3.119) 11.067 10.073 ( 0.000 -10.631 6.004) 12.209 10.290 ( 0.000 -6.693 -11.664) 13.448 10.547 ( -0.000 -0.512 16.205) 16.213 10.578 ( 0.000 -3.449 0.092) 3.451 10.588 ( 0.000 -2.926 2.077) 3.588 10.795 ( -0.000 4.001 -5.874) 7.107 10.845 ( -0.000 4.362 -5.251) 6.826 10.958 ( -0.000 7.224 -6.474) 9.700 11.504 ( -0.000 2.538 5.765) 6.299 11.574 ( 0.000 -0.467 -10.556) 10.566 13.031 ( -0.000 1.855 11.330) 11.481 13.114 ( 0.000 0.297 -6.596) 6.602 15.969 ( 0.000 -10.904 2.175) 11.119 15.985 ( 0.000 -8.663 12.992) 15.616 16.110 ( 0.000 -6.502 -1.807) 6.749 16.345 ( 0.000 -2.325 -12.365) 12.582 16.349 ( 0.000 -4.724 2.032) 5.143 16.679 ( -0.000 7.051 -6.269) 9.435 17.153 ( 0.000 -3.235 4.134) 5.249 17.282 ( 0.000 -0.482 -2.361) 2.410 17.358 ( 0.000 -2.651 0.281) 2.666 17.535 ( -0.000 1.303 -4.816) 4.989 17.552 ( -0.000 4.936 4.902) 6.957 17.666 ( -0.000 6.657 1.496) 6.823 ======================= Grid point 171 (43/44) ======================= q-point: ( 0.43 0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.72e-04 2.72e-04 3.39e-05 3.39e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.637 ( 0.000 -0.000 4.360) 4.360 2.637 ( 0.000 -0.000 4.360) 4.360 2.721 ( 0.000 0.000 -0.730) 0.730 2.721 ( -0.000 0.000 -0.730) 0.730 2.831 ( 0.000 -0.000 21.615) 21.615 2.986 ( 0.000 -0.000 8.067) 8.067 2.986 ( -0.000 -0.000 8.067) 8.067 3.062 ( 0.000 -0.000 2.860) 2.860 3.109 ( 0.000 0.000 1.678) 1.678 3.109 ( 0.000 -0.000 1.678) 1.678 3.288 ( -0.000 0.000 -8.900) 8.900 3.513 ( 0.000 -0.000 2.097) 2.097 3.513 ( -0.000 -0.000 2.097) 2.097 3.787 ( -0.000 0.000 -23.271) 23.271 3.845 ( 0.000 0.000 -10.772) 10.772 3.845 ( -0.000 0.000 -10.772) 10.772 4.412 ( 0.000 0.000 -1.788) 1.788 4.412 ( -0.000 0.000 -1.788) 1.788 4.471 ( 0.000 -0.000 6.627) 6.627 4.493 ( -0.000 0.000 -5.020) 5.020 4.493 ( -0.000 0.000 -5.020) 5.020 4.530 ( 0.000 -0.000 3.495) 3.495 4.742 ( 0.000 -0.000 7.018) 7.018 4.742 ( 0.000 -0.000 7.018) 7.018 5.050 ( 0.000 0.000 -8.718) 8.718 5.050 ( -0.000 0.000 -8.718) 8.718 5.397 ( 0.000 -0.000 1.223) 1.223 5.470 ( -0.000 0.000 -2.022) 2.022 5.787 ( 0.000 -0.000 18.691) 18.691 6.060 ( -0.000 0.000 -4.055) 4.055 6.122 ( 0.000 -0.000 0.099) 0.099 6.396 ( -0.000 0.000 -4.615) 4.615 6.436 ( 0.000 -0.000 19.085) 19.085 6.436 ( 0.000 -0.000 19.085) 19.085 7.311 ( -0.000 0.000 -24.349) 24.349 7.311 ( -0.000 0.000 -24.349) 24.349 8.915 ( 0.000 -0.000 8.757) 8.757 9.191 ( -0.000 0.000 -5.620) 5.620 9.243 ( 0.000 -0.000 15.250) 15.250 9.243 ( 0.000 -0.000 15.250) 15.250 9.815 ( -0.000 0.000 -14.079) 14.079 9.815 ( -0.000 0.000 -14.079) 14.079 10.203 ( 0.000 -0.000 19.422) 19.422 10.203 ( 0.000 -0.000 19.422) 19.422 10.562 ( 0.000 0.000 1.602) 1.602 10.562 ( -0.000 -0.000 1.602) 1.602 10.691 ( 0.000 0.000 -1.989) 1.989 10.691 ( -0.000 0.000 -1.989) 1.989 10.923 ( -0.000 0.000 -12.607) 12.607 10.923 ( -0.000 0.000 -12.607) 12.607 11.413 ( 0.000 -0.000 1.281) 1.281 11.739 ( -0.000 0.000 -15.461) 15.461 12.849 ( 0.000 -0.000 14.266) 14.266 13.144 ( -0.000 0.000 -2.123) 2.123 16.036 ( 0.000 -0.000 13.409) 13.409 16.036 ( 0.000 -0.000 13.409) 13.409 16.119 ( 0.000 -0.000 13.156) 13.156 16.560 ( -0.000 0.000 -13.546) 13.546 16.560 ( -0.000 0.000 -13.546) 13.546 16.695 ( -0.000 0.000 -16.451) 16.451 17.209 ( 0.000 -0.000 10.451) 10.451 17.209 ( -0.000 -0.000 10.451) 10.451 17.403 ( 0.000 -0.000 2.852) 2.852 17.460 ( 0.000 0.000 -3.389) 3.389 17.460 ( -0.000 0.000 -3.389) 3.389 17.545 ( -0.000 0.000 -3.775) 3.775 ======================= Grid point 172 (44/44) ======================= q-point: (-0.43 0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.72e-04 2.72e-04 3.39e-05 3.39e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.563 ( -10.050 -5.802 3.748) 12.195 2.646 ( -3.405 -1.966 3.056) 4.980 2.660 ( -3.179 -1.835 -4.133) 5.528 2.674 ( -4.418 -2.551 -2.354) 5.619 2.930 ( -9.836 -5.679 15.715) 19.389 2.987 ( -2.743 -1.583 7.972) 8.578 3.075 ( -2.052 -1.185 2.116) 3.177 3.113 ( 0.052 0.030 -1.242) 1.243 3.174 ( 3.385 1.954 0.495) 3.940 3.198 ( 2.052 1.185 -1.421) 2.763 3.323 ( 8.384 4.840 3.505) 10.296 3.343 ( -5.558 -3.209 -19.226) 20.269 3.557 ( 1.998 1.154 15.783) 15.950 3.710 ( 1.728 0.998 -5.118) 5.493 3.735 ( 0.842 0.486 -11.309) 11.351 3.769 ( 9.546 5.511 -8.011) 13.626 4.332 ( -5.194 -2.999 3.351) 6.870 4.413 ( -1.177 -0.680 -5.501) 5.667 4.443 ( -0.159 -0.092 -0.987) 1.004 4.481 ( 2.465 1.423 -1.599) 3.265 4.530 ( -4.258 -2.458 4.371) 6.578 4.569 ( 3.777 2.181 3.106) 5.354 4.654 ( -5.900 -3.406 6.006) 9.082 4.805 ( -4.553 -2.629 -10.219) 11.493 5.036 ( 9.355 5.401 5.302) 12.033 5.084 ( 6.260 3.614 -6.367) 9.632 5.444 ( 2.545 1.469 4.277) 5.189 5.485 ( 3.581 2.067 -3.474) 5.401 5.958 ( 0.675 0.390 5.395) 5.451 6.009 ( 0.267 0.154 -2.905) 2.921 6.185 ( 0.104 0.060 10.783) 10.784 6.322 ( 1.104 0.637 -9.434) 9.520 6.626 ( -1.465 -0.846 22.456) 22.520 6.824 ( 6.531 3.771 23.782) 24.949 6.890 ( -5.222 -3.015 -24.554) 25.283 7.144 ( 7.516 4.339 -25.520) 26.955 8.981 ( -3.249 -1.876 7.759) 8.618 9.049 ( -6.514 -3.761 -6.697) 10.071 9.344 ( -2.877 -1.661 14.314) 14.695 9.522 ( -4.013 -2.317 -15.624) 16.297 9.559 ( 5.479 3.164 15.949) 17.158 9.778 ( 8.398 4.849 -13.653) 16.746 10.272 ( -8.891 -5.133 13.683) 17.107 10.383 ( -9.562 -5.521 -5.757) 12.452 10.502 ( 0.388 0.224 18.894) 18.899 10.686 ( 2.546 1.470 -6.472) 7.108 10.688 ( 0.324 0.187 1.402) 1.451 10.741 ( 7.616 4.397 3.267) 9.381 10.750 ( -0.028 -0.016 -7.444) 7.444 10.783 ( 1.143 0.660 -13.152) 13.219 11.467 ( 0.597 0.345 6.227) 6.265 11.577 ( 0.667 0.385 -11.155) 11.182 13.004 ( 0.383 0.221 10.305) 10.315 13.108 ( 1.209 0.698 -6.182) 6.338 16.127 ( -5.239 -3.025 11.164) 12.698 16.140 ( -8.550 -4.937 10.063) 14.098 16.240 ( -1.869 -1.079 9.543) 9.784 16.305 ( -6.224 -3.594 -13.719) 15.488 16.502 ( -0.964 -0.557 -13.468) 13.514 16.506 ( 7.528 4.346 -4.215) 9.661 17.237 ( -3.547 -2.048 6.638) 7.800 17.300 ( -3.596 -2.076 -4.689) 6.264 17.376 ( -0.210 -0.121 4.837) 4.843 17.461 ( 0.826 0.477 3.830) 3.947 17.511 ( 4.615 2.665 -3.649) 6.459 17.555 ( 6.392 3.690 -3.105) 8.007 =================== 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 3/22638 10.0 1471.926 1471.926 2578.666 0.000 -0.000 -0.000 3/22638 20.0 360.009 360.009 585.603 0.000 -0.000 -0.000 3/22638 30.0 121.934 121.934 188.035 0.000 -0.000 -0.000 3/22638 40.0 59.381 59.381 91.559 0.000 -0.000 -0.000 3/22638 50.0 35.932 35.932 56.466 0.000 -0.000 -0.000 3/22638 60.0 24.704 24.704 39.691 0.000 -0.000 -0.000 3/22638 70.0 18.402 18.402 30.170 0.000 -0.000 -0.000 3/22638 80.0 14.471 14.471 24.136 0.000 -0.000 -0.000 3/22638 90.0 11.831 11.831 20.017 0.000 -0.000 -0.000 3/22638 100.0 9.961 9.961 17.053 0.000 -0.000 -0.000 3/22638 110.0 8.580 8.580 14.833 0.000 -0.000 -0.000 3/22638 120.0 7.527 7.527 13.117 0.000 -0.000 -0.000 3/22638 130.0 6.701 6.701 11.756 0.000 -0.000 -0.000 3/22638 140.0 6.039 6.039 10.655 0.000 -0.000 -0.000 3/22638 150.0 5.498 5.498 9.746 0.000 -0.000 -0.000 3/22638 160.0 5.048 5.048 8.985 0.000 -0.000 -0.000 3/22638 170.0 4.669 4.669 8.338 0.000 -0.000 -0.000 3/22638 180.0 4.346 4.346 7.782 0.000 -0.000 -0.000 3/22638 190.0 4.066 4.066 7.299 0.000 -0.000 -0.000 3/22638 200.0 3.822 3.822 6.875 0.000 -0.000 -0.000 3/22638 210.0 3.608 3.608 6.501 0.000 -0.000 -0.000 3/22638 220.0 3.417 3.417 6.167 0.000 -0.000 -0.000 3/22638 230.0 3.247 3.247 5.867 0.000 -0.000 -0.000 3/22638 240.0 3.094 3.094 5.597 0.000 -0.000 -0.000 3/22638 250.0 2.956 2.956 5.352 0.000 -0.000 -0.000 3/22638 260.0 2.830 2.830 5.128 0.000 -0.000 -0.000 3/22638 270.0 2.715 2.715 4.923 0.000 -0.000 -0.000 3/22638 280.0 2.610 2.610 4.735 0.000 -0.000 -0.000 3/22638 290.0 2.512 2.512 4.561 0.000 -0.000 -0.000 3/22638 300.0 2.423 2.423 4.400 0.000 -0.000 -0.000 3/22638 310.0 2.339 2.339 4.250 0.000 -0.000 -0.000 3/22638 320.0 2.262 2.262 4.111 0.000 -0.000 -0.000 3/22638 330.0 2.189 2.189 3.981 0.000 -0.000 -0.000 3/22638 340.0 2.122 2.122 3.859 0.000 -0.000 -0.000 3/22638 350.0 2.058 2.058 3.744 0.000 -0.000 -0.000 3/22638 360.0 1.998 1.998 3.637 0.000 -0.000 -0.000 3/22638 370.0 1.942 1.942 3.535 0.000 -0.000 -0.000 3/22638 380.0 1.889 1.889 3.439 0.000 -0.000 -0.000 3/22638 390.0 1.839 1.839 3.349 0.000 -0.000 -0.000 3/22638 400.0 1.792 1.792 3.263 0.000 -0.000 -0.000 3/22638 410.0 1.747 1.747 3.181 0.000 -0.000 -0.000 3/22638 420.0 1.704 1.704 3.104 0.000 -0.000 -0.000 3/22638 430.0 1.663 1.663 3.030 0.000 -0.000 -0.000 3/22638 440.0 1.625 1.625 2.960 0.000 -0.000 -0.000 3/22638 450.0 1.588 1.588 2.893 0.000 -0.000 -0.000 3/22638 460.0 1.552 1.552 2.829 0.000 -0.000 -0.000 3/22638 470.0 1.519 1.519 2.768 0.000 -0.000 -0.000 3/22638 480.0 1.487 1.487 2.709 0.000 -0.000 -0.000 3/22638 490.0 1.456 1.456 2.653 0.000 -0.000 -0.000 3/22638 500.0 1.426 1.426 2.599 0.000 -0.000 -0.000 3/22638 510.0 1.398 1.398 2.548 0.000 -0.000 -0.000 3/22638 520.0 1.370 1.370 2.498 0.000 -0.000 -0.000 3/22638 530.0 1.344 1.344 2.450 0.000 -0.000 -0.000 3/22638 540.0 1.319 1.319 2.405 0.000 -0.000 -0.000 3/22638 550.0 1.295 1.295 2.360 0.000 -0.000 -0.000 3/22638 560.0 1.271 1.271 2.318 0.000 -0.000 -0.000 3/22638 570.0 1.249 1.249 2.277 0.000 -0.000 -0.000 3/22638 580.0 1.227 1.227 2.237 0.000 -0.000 -0.000 3/22638 590.0 1.206 1.206 2.199 0.000 -0.000 -0.000 3/22638 600.0 1.186 1.186 2.162 0.000 -0.000 -0.000 3/22638 610.0 1.166 1.166 2.126 0.000 -0.000 -0.000 3/22638 620.0 1.147 1.147 2.092 0.000 -0.000 -0.000 3/22638 630.0 1.129 1.129 2.058 0.000 -0.000 -0.000 3/22638 640.0 1.111 1.111 2.026 0.000 -0.000 -0.000 3/22638 650.0 1.094 1.094 1.995 0.000 -0.000 -0.000 3/22638 660.0 1.077 1.077 1.964 0.000 -0.000 -0.000 3/22638 670.0 1.061 1.061 1.935 0.000 -0.000 -0.000 3/22638 680.0 1.045 1.045 1.906 0.000 -0.000 -0.000 3/22638 690.0 1.030 1.030 1.879 0.000 -0.000 -0.000 3/22638 700.0 1.015 1.015 1.852 0.000 -0.000 -0.000 3/22638 710.0 1.001 1.001 1.825 0.000 -0.000 -0.000 3/22638 720.0 0.987 0.987 1.800 0.000 -0.000 -0.000 3/22638 730.0 0.973 0.973 1.775 0.000 -0.000 -0.000 3/22638 740.0 0.960 0.960 1.751 0.000 -0.000 -0.000 3/22638 750.0 0.947 0.947 1.728 0.000 -0.000 -0.000 3/22638 760.0 0.935 0.935 1.705 0.000 -0.000 -0.000 3/22638 770.0 0.923 0.923 1.683 0.000 -0.000 -0.000 3/22638 780.0 0.911 0.911 1.661 0.000 -0.000 -0.000 3/22638 790.0 0.899 0.899 1.640 0.000 -0.000 -0.000 3/22638 800.0 0.888 0.888 1.619 0.000 -0.000 -0.000 3/22638 810.0 0.877 0.877 1.599 0.000 -0.000 -0.000 3/22638 820.0 0.866 0.866 1.580 0.000 -0.000 -0.000 3/22638 830.0 0.856 0.856 1.561 0.000 -0.000 -0.000 3/22638 840.0 0.846 0.846 1.542 0.000 -0.000 -0.000 3/22638 850.0 0.836 0.836 1.524 0.000 -0.000 -0.000 3/22638 860.0 0.826 0.826 1.506 0.000 -0.000 -0.000 3/22638 870.0 0.816 0.816 1.489 0.000 -0.000 -0.000 3/22638 880.0 0.807 0.807 1.472 0.000 -0.000 -0.000 3/22638 890.0 0.798 0.798 1.455 0.000 -0.000 -0.000 3/22638 900.0 0.789 0.789 1.439 0.000 -0.000 -0.000 3/22638 910.0 0.780 0.780 1.423 0.000 -0.000 -0.000 3/22638 920.0 0.772 0.772 1.408 0.000 -0.000 -0.000 3/22638 930.0 0.764 0.764 1.393 0.000 -0.000 -0.000 3/22638 940.0 0.755 0.755 1.378 0.000 -0.000 -0.000 3/22638 950.0 0.747 0.747 1.363 0.000 -0.000 -0.000 3/22638 960.0 0.740 0.740 1.349 0.000 -0.000 -0.000 3/22638 970.0 0.732 0.732 1.335 0.000 -0.000 -0.000 3/22638 980.0 0.725 0.725 1.322 0.000 -0.000 -0.000 3/22638 990.0 0.717 0.717 1.308 0.000 -0.000 -0.000 3/22638 1000.0 0.710 0.710 1.295 0.000 -0.000 -0.000 3/22638 Thermal conductivity related properties were written into "kappa-m777.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:43:11]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|