----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 04:45:48]------------------------- 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 4.861635059615020 2.806866310370449 3.761458523333329 b -4.861635059615010 2.806866310370449 3.761458523333329 c -0.000000000000000 -5.613732620740898 3.761458523333329 Atomic positions (fractional): *1 O 0.79086872156998 0.58896987328479 0.45409279072698 15.999 2 O 0.58896987328479 0.45409279072698 0.79086872156998 15.999 3 O 0.45409279072698 0.79086872156998 0.58896987328479 15.999 4 O 0.04590720927302 0.91103012671521 0.70913127843002 15.999 5 O 0.91103012671521 0.70913127843002 0.04590720927302 15.999 6 O 0.70913127843002 0.04590720927302 0.91103012671521 15.999 7 O 0.20913127843002 0.41103012671521 0.54590720927302 15.999 8 O 0.41103012671521 0.54590720927302 0.20913127843002 15.999 9 O 0.54590720927302 0.20913127843002 0.41103012671521 15.999 10 O 0.95409279072698 0.08896987328479 0.29086872156998 15.999 11 O 0.29086872156998 0.95409279072698 0.08896987328479 15.999 12 O 0.08896987328479 0.29086872156999 0.95409279072698 15.999 *13 Sr 0.61905694856451 0.88094305143549 0.25000000000000 87.620 14 Sr 0.25000000000000 0.61905694856451 0.88094305143549 87.620 15 Sr 0.88094305143549 0.25000000000000 0.61905694856451 87.620 16 Sr 0.38094305143549 0.11905694856451 0.75000000000000 87.620 17 Sr 0.11905694856451 0.75000000000000 0.38094305143549 87.620 18 Sr 0.75000000000000 0.38094305143549 0.11905694856451 87.620 *19 Rh 0.50000000000000 0.50000000000000 0.50000000000000 102.906 20 Rh 0.00000000000000 0.00000000000000 0.00000000000000 102.906 *21 Tb 0.75000000000000 0.75000000000000 0.75000000000000 158.925 22 Tb 0.25000000000000 0.25000000000000 0.25000000000000 158.925 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.723270119230031 0.000000000000000 0.000000000000000 b -4.861635059615016 8.420598931111355 0.000000000000000 c 0.000000000000000 0.000000000000000 11.284375570000000 Atomic positions (fractional): *1 O 0.17955825970940 0.15721767113360 0.61131046186059 15.999 > 1 2 O 0.97765941142421 0.82044174029060 0.61131046186059 15.999 > 2 3 O 0.84278232886640 0.02234058857579 0.61131046186059 15.999 > 3 4 O 0.49055100446694 0.84622492637606 0.55535620480608 15.999 > 4 5 O 0.35567392190913 0.50944899553306 0.55535620480608 15.999 > 5 6 O 0.15377507362393 0.64432607809087 0.55535620480608 15.999 > 6 7 O 0.82044174029060 0.84278232886640 0.38868953813941 15.999 > 7 8 O 0.02234058857579 0.17955825970940 0.38868953813941 15.999 > 8 9 O 0.15721767113360 0.97765941142421 0.38868953813941 15.999 > 9 10 O 0.50944899553306 0.15377507362393 0.44464379519392 15.999 > 10 11 O 0.84622492637606 0.35567392190913 0.44464379519392 15.999 > 11 12 O 0.64432607809087 0.49055100446694 0.44464379519392 15.999 > 12 13 O 0.84622492637606 0.49055100446694 0.94464379519392 15.999 > 1 14 O 0.64432607809087 0.15377507362393 0.94464379519392 15.999 > 2 15 O 0.50944899553306 0.35567392190913 0.94464379519392 15.999 > 3 16 O 0.15721767113360 0.17955825970940 0.88868953813941 15.999 > 4 17 O 0.02234058857579 0.84278232886640 0.88868953813941 15.999 > 5 18 O 0.82044174029060 0.97765941142421 0.88868953813941 15.999 > 6 19 O 0.48710840695727 0.17611566219973 0.72202287147275 15.999 > 7 20 O 0.68900725524246 0.51289159304273 0.72202287147275 15.999 > 8 21 O 0.82388433780027 0.31099274475754 0.72202287147275 15.999 > 9 22 O 0.17611566219973 0.48710840695727 0.77797712852725 15.999 > 10 23 O 0.51289159304273 0.68900725524246 0.77797712852725 15.999 > 11 24 O 0.31099274475754 0.82388433780027 0.77797712852725 15.999 > 12 25 O 0.51289159304273 0.82388433780027 0.27797712852725 15.999 > 1 26 O 0.31099274475754 0.48710840695727 0.27797712852725 15.999 > 2 27 O 0.17611566219973 0.68900725524246 0.27797712852725 15.999 > 3 28 O 0.82388433780027 0.51289159304273 0.22202287147275 15.999 > 4 29 O 0.68900725524246 0.17611566219973 0.22202287147275 15.999 > 5 30 O 0.48710840695727 0.31099274475754 0.22202287147275 15.999 > 6 31 O 0.15377507362393 0.50944899553306 0.05535620480608 15.999 > 7 32 O 0.35567392190913 0.84622492637606 0.05535620480608 15.999 > 8 33 O 0.49055100446694 0.64432607809087 0.05535620480608 15.999 > 9 34 O 0.84278232886640 0.82044174029060 0.11131046186059 15.999 > 10 35 O 0.17955825970940 0.02234058857579 0.11131046186059 15.999 > 11 36 O 0.97765941142421 0.15721767113360 0.11131046186059 15.999 > 12 *37 Sr 0.03572361523118 0.33333333333333 0.58333333333333 87.620 > 13 38 Sr 0.66666666666667 0.70239028189785 0.58333333333333 87.620 > 14 39 Sr 0.29760971810215 0.96427638476882 0.58333333333333 87.620 > 15 40 Sr 0.96427638476882 0.66666666666667 0.41666666666667 87.620 > 16 41 Sr 0.70239028189785 0.03572361523118 0.41666666666667 87.620 > 17 42 Sr 0.33333333333333 0.29760971810215 0.41666666666667 87.620 > 18 43 Sr 0.70239028189785 0.66666666666667 0.91666666666667 87.620 > 13 44 Sr 0.33333333333333 0.03572361523118 0.91666666666667 87.620 > 14 45 Sr 0.96427638476882 0.29760971810215 0.91666666666667 87.620 > 15 46 Sr 0.63094305143549 0.00000000000000 0.75000000000000 87.620 > 16 47 Sr 0.36905694856451 0.36905694856451 0.75000000000000 87.620 > 17 48 Sr 0.00000000000000 0.63094305143549 0.75000000000000 87.620 > 18 49 Sr 0.36905694856451 0.00000000000000 0.25000000000000 87.620 > 13 50 Sr 0.00000000000000 0.36905694856451 0.25000000000000 87.620 > 14 51 Sr 0.63094305143549 0.63094305143549 0.25000000000000 87.620 > 15 52 Sr 0.29760971810215 0.33333333333333 0.08333333333333 87.620 > 16 53 Sr 0.03572361523118 0.70239028189785 0.08333333333333 87.620 > 17 54 Sr 0.66666666666667 0.96427638476882 0.08333333333333 87.620 > 18 *55 Rh 0.00000000000000 0.00000000000000 0.50000000000000 102.906 > 19 56 Rh 0.00000000000000 0.00000000000000 0.00000000000000 102.906 > 20 57 Rh 0.66666666666667 0.33333333333333 0.83333333333333 102.906 > 19 58 Rh 0.66666666666667 0.33333333333333 0.33333333333333 102.906 > 20 59 Rh 0.33333333333333 0.66666666666667 0.16666666666667 102.906 > 19 60 Rh 0.33333333333333 0.66666666666667 0.66666666666667 102.906 > 20 *61 Tb 0.00000000000000 0.00000000000000 0.75000000000000 158.925 > 21 62 Tb 0.00000000000000 0.00000000000000 0.25000000000000 158.925 > 22 63 Tb 0.66666666666667 0.33333333333333 0.08333333333333 158.925 > 21 64 Tb 0.66666666666667 0.33333333333333 0.58333333333333 158.925 > 22 65 Tb 0.33333333333333 0.66666666666667 0.41666666666667 158.925 > 21 66 Tb 0.33333333333333 0.66666666666667 0.91666666666667 158.925 > 22 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.723270119230031 0.000000000000000 0.000000000000000 b -4.861635059615016 8.420598931111355 0.000000000000000 c 0.000000000000000 0.000000000000000 11.284375570000000 Atomic positions (fractional): *1 O 0.17955825970940 0.15721767113360 0.61131046186059 15.999 > 1 2 O 0.97765941142421 0.82044174029060 0.61131046186059 15.999 > 2 3 O 0.84278232886640 0.02234058857579 0.61131046186059 15.999 > 3 4 O 0.49055100446694 0.84622492637606 0.55535620480608 15.999 > 4 5 O 0.35567392190913 0.50944899553306 0.55535620480608 15.999 > 5 6 O 0.15377507362393 0.64432607809087 0.55535620480608 15.999 > 6 7 O 0.82044174029060 0.84278232886640 0.38868953813941 15.999 > 7 8 O 0.02234058857579 0.17955825970940 0.38868953813941 15.999 > 8 9 O 0.15721767113360 0.97765941142421 0.38868953813941 15.999 > 9 10 O 0.50944899553306 0.15377507362393 0.44464379519392 15.999 > 10 11 O 0.84622492637606 0.35567392190913 0.44464379519392 15.999 > 11 12 O 0.64432607809087 0.49055100446694 0.44464379519392 15.999 > 12 13 O 0.84622492637606 0.49055100446694 0.94464379519392 15.999 > 1 14 O 0.64432607809087 0.15377507362393 0.94464379519392 15.999 > 2 15 O 0.50944899553306 0.35567392190913 0.94464379519392 15.999 > 3 16 O 0.15721767113360 0.17955825970940 0.88868953813941 15.999 > 4 17 O 0.02234058857579 0.84278232886640 0.88868953813941 15.999 > 5 18 O 0.82044174029060 0.97765941142421 0.88868953813941 15.999 > 6 19 O 0.48710840695727 0.17611566219973 0.72202287147275 15.999 > 7 20 O 0.68900725524246 0.51289159304273 0.72202287147275 15.999 > 8 21 O 0.82388433780027 0.31099274475754 0.72202287147275 15.999 > 9 22 O 0.17611566219973 0.48710840695727 0.77797712852725 15.999 > 10 23 O 0.51289159304273 0.68900725524246 0.77797712852725 15.999 > 11 24 O 0.31099274475754 0.82388433780027 0.77797712852725 15.999 > 12 25 O 0.51289159304273 0.82388433780027 0.27797712852725 15.999 > 1 26 O 0.31099274475754 0.48710840695727 0.27797712852725 15.999 > 2 27 O 0.17611566219973 0.68900725524246 0.27797712852725 15.999 > 3 28 O 0.82388433780027 0.51289159304273 0.22202287147275 15.999 > 4 29 O 0.68900725524246 0.17611566219973 0.22202287147275 15.999 > 5 30 O 0.48710840695727 0.31099274475754 0.22202287147275 15.999 > 6 31 O 0.15377507362393 0.50944899553306 0.05535620480608 15.999 > 7 32 O 0.35567392190913 0.84622492637606 0.05535620480608 15.999 > 8 33 O 0.49055100446694 0.64432607809087 0.05535620480608 15.999 > 9 34 O 0.84278232886640 0.82044174029060 0.11131046186059 15.999 > 10 35 O 0.17955825970940 0.02234058857579 0.11131046186059 15.999 > 11 36 O 0.97765941142421 0.15721767113360 0.11131046186059 15.999 > 12 *37 Sr 0.03572361523118 0.33333333333333 0.58333333333333 87.620 > 13 38 Sr 0.66666666666667 0.70239028189785 0.58333333333333 87.620 > 14 39 Sr 0.29760971810215 0.96427638476882 0.58333333333333 87.620 > 15 40 Sr 0.96427638476882 0.66666666666667 0.41666666666667 87.620 > 16 41 Sr 0.70239028189785 0.03572361523118 0.41666666666667 87.620 > 17 42 Sr 0.33333333333333 0.29760971810215 0.41666666666667 87.620 > 18 43 Sr 0.70239028189785 0.66666666666667 0.91666666666667 87.620 > 13 44 Sr 0.33333333333333 0.03572361523118 0.91666666666667 87.620 > 14 45 Sr 0.96427638476882 0.29760971810215 0.91666666666667 87.620 > 15 46 Sr 0.63094305143549 0.00000000000000 0.75000000000000 87.620 > 16 47 Sr 0.36905694856451 0.36905694856451 0.75000000000000 87.620 > 17 48 Sr 0.00000000000000 0.63094305143549 0.75000000000000 87.620 > 18 49 Sr 0.36905694856451 0.00000000000000 0.25000000000000 87.620 > 13 50 Sr 0.00000000000000 0.36905694856451 0.25000000000000 87.620 > 14 51 Sr 0.63094305143549 0.63094305143549 0.25000000000000 87.620 > 15 52 Sr 0.29760971810215 0.33333333333333 0.08333333333333 87.620 > 16 53 Sr 0.03572361523118 0.70239028189785 0.08333333333333 87.620 > 17 54 Sr 0.66666666666667 0.96427638476882 0.08333333333333 87.620 > 18 *55 Rh 0.00000000000000 0.00000000000000 0.50000000000000 102.906 > 19 56 Rh 0.00000000000000 0.00000000000000 0.00000000000000 102.906 > 20 57 Rh 0.66666666666667 0.33333333333333 0.83333333333333 102.906 > 19 58 Rh 0.66666666666667 0.33333333333333 0.33333333333333 102.906 > 20 59 Rh 0.33333333333333 0.66666666666667 0.16666666666667 102.906 > 19 60 Rh 0.33333333333333 0.66666666666667 0.66666666666667 102.906 > 20 *61 Tb 0.00000000000000 0.00000000000000 0.75000000000000 158.925 > 21 62 Tb 0.00000000000000 0.00000000000000 0.25000000000000 158.925 > 22 63 Tb 0.66666666666667 0.33333333333333 0.08333333333333 158.925 > 21 64 Tb 0.66666666666667 0.33333333333333 0.58333333333333 158.925 > 22 65 Tb 0.33333333333333 0.66666666666667 0.41666666666667 158.925 > 21 66 Tb 0.33333333333333 0.66666666666667 0.91666666666667 158.925 > 22 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.6597953 0.0000000 0.0000000 0.0000000 4.6597953 0.0000000 0.0000000 0.0000000 5.6441318 -------------------------- Born effective charges -------------------------- 1 O -1.7664757 -0.4284577 -0.2112124 -0.4821319 -2.1025807 -0.3123725 -0.2200341 -0.3758795 -2.4364875 2 O -1.6242576 0.4000222 -0.1649163 0.3463480 -2.2447988 0.3391016 -0.2155042 0.3784949 -2.4364875 3 O -2.4128513 0.1089468 0.3761288 0.0552726 -1.4562051 -0.0267291 0.4355382 -0.0026153 -2.4364875 4 O -1.6242576 -0.4000222 0.1649163 -0.3463480 -2.2447988 0.3391016 0.2155042 0.3784949 -2.4364875 5 O -1.7664757 0.4284577 0.2112124 0.4821319 -2.1025807 -0.3123725 0.2200341 -0.3758795 -2.4364875 6 O -2.4128513 -0.1089468 -0.3761288 -0.0552726 -1.4562051 -0.0267291 -0.4355382 -0.0026153 -2.4364875 7 O -1.7664757 -0.4284577 -0.2112124 -0.4821319 -2.1025807 -0.3123725 -0.2200341 -0.3758795 -2.4364875 8 O -1.6242576 0.4000222 -0.1649163 0.3463480 -2.2447988 0.3391016 -0.2155042 0.3784949 -2.4364875 9 O -2.4128513 0.1089468 0.3761288 0.0552726 -1.4562051 -0.0267291 0.4355382 -0.0026153 -2.4364875 10 O -1.6242576 -0.4000222 0.1649163 -0.3463480 -2.2447988 0.3391016 0.2155042 0.3784949 -2.4364875 11 O -2.4128513 -0.1089468 -0.3761288 -0.0552726 -1.4562051 -0.0267291 -0.4355382 -0.0026153 -2.4364875 12 O -1.7664757 0.4284577 0.2112124 0.4821319 -2.1025807 -0.3123725 0.2200341 -0.3758795 -2.4364875 13 Sr 2.7015968 0.0000000 0.0000000 -0.0000000 2.9501393 0.3914909 -0.0000000 0.2778685 2.3732277 14 Sr 2.8880037 0.1076221 -0.3390411 0.1076221 2.7637325 -0.1957454 -0.2406412 -0.1389343 2.3732277 15 Sr 2.8880037 -0.1076221 0.3390411 -0.1076221 2.7637325 -0.1957454 0.2406412 -0.1389343 2.3732277 16 Sr 2.7015968 0.0000000 0.0000000 -0.0000000 2.9501393 0.3914909 -0.0000000 0.2778685 2.3732277 17 Sr 2.8880037 -0.1076221 0.3390411 -0.1076221 2.7637325 -0.1957454 0.2406412 -0.1389343 2.3732277 18 Sr 2.8880037 0.1076221 -0.3390411 0.1076221 2.7637325 -0.1957454 -0.2406412 -0.1389343 2.3732277 19 Rh 0.9511546 0.0839777 -0.0000000 -0.0839777 0.9511546 0.0000000 -0.0000000 0.0000000 1.0995771 20 Rh 0.9511546 -0.0839777 -0.0000000 0.0839777 0.9511546 0.0000000 -0.0000000 0.0000000 1.0995771 21 Tb 2.1784104 -0.0000000 -0.0000000 -0.0000000 2.1784104 0.0000000 -0.0000000 0.0000000 6.3996646 22 Tb 2.1784104 -0.0000000 -0.0000000 -0.0000000 2.1784104 0.0000000 -0.0000000 0.0000000 6.3996646 ---------------------------------------------------------------------------- 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: 293 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): 0.002 Solver_block: 100 / 240 - Time: 0.323 Solver_block: 200 / 240 - Time: 0.324 Solver_block: 240 / 240 - Time: 0.164 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.852 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) 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: 293 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 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 04:45:57]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:45:57]------------------------- 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 4.861635059615020 2.806866310370449 3.761458523333329 b -4.861635059615010 2.806866310370449 3.761458523333329 c -0.000000000000000 -5.613732620740898 3.761458523333329 Atomic positions (fractional): 1 O 0.79086872156998 0.58896987328479 0.45409279072698 15.999 2 O 0.58896987328479 0.45409279072698 0.79086872156998 15.999 3 O 0.45409279072698 0.79086872156998 0.58896987328479 15.999 4 O 0.04590720927302 0.91103012671521 0.70913127843002 15.999 5 O 0.91103012671521 0.70913127843002 0.04590720927302 15.999 6 O 0.70913127843002 0.04590720927302 0.91103012671521 15.999 7 O 0.20913127843002 0.41103012671521 0.54590720927302 15.999 8 O 0.41103012671521 0.54590720927302 0.20913127843002 15.999 9 O 0.54590720927302 0.20913127843002 0.41103012671521 15.999 10 O 0.95409279072698 0.08896987328479 0.29086872156998 15.999 11 O 0.29086872156998 0.95409279072698 0.08896987328479 15.999 12 O 0.08896987328479 0.29086872156999 0.95409279072698 15.999 13 Sr 0.61905694856451 0.88094305143549 0.25000000000000 87.620 14 Sr 0.25000000000000 0.61905694856451 0.88094305143549 87.620 15 Sr 0.88094305143549 0.25000000000000 0.61905694856451 87.620 16 Sr 0.38094305143549 0.11905694856451 0.75000000000000 87.620 17 Sr 0.11905694856451 0.75000000000000 0.38094305143549 87.620 18 Sr 0.75000000000000 0.38094305143549 0.11905694856451 87.620 19 Rh 0.50000000000000 0.50000000000000 0.50000000000000 102.906 20 Rh 0.00000000000000 0.00000000000000 0.00000000000000 102.906 21 Tb 0.75000000000000 0.75000000000000 0.75000000000000 158.925 22 Tb 0.25000000000000 0.25000000000000 0.25000000000000 158.925 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.723270119230031 0.000000000000000 0.000000000000000 b -4.861635059615016 8.420598931111355 0.000000000000000 c 0.000000000000000 0.000000000000000 11.284375570000000 Atomic positions (fractional): 1 O 0.17955825970940 0.15721767113360 0.61131046186059 15.999 > 1 2 O 0.97765941142421 0.82044174029060 0.61131046186059 15.999 > 2 3 O 0.84278232886640 0.02234058857579 0.61131046186059 15.999 > 3 4 O 0.49055100446694 0.84622492637606 0.55535620480608 15.999 > 4 5 O 0.35567392190913 0.50944899553306 0.55535620480608 15.999 > 5 6 O 0.15377507362393 0.64432607809087 0.55535620480608 15.999 > 6 7 O 0.82044174029060 0.84278232886640 0.38868953813941 15.999 > 7 8 O 0.02234058857579 0.17955825970940 0.38868953813941 15.999 > 8 9 O 0.15721767113360 0.97765941142421 0.38868953813941 15.999 > 9 10 O 0.50944899553306 0.15377507362393 0.44464379519392 15.999 > 10 11 O 0.84622492637606 0.35567392190913 0.44464379519392 15.999 > 11 12 O 0.64432607809087 0.49055100446694 0.44464379519392 15.999 > 12 13 O 0.84622492637606 0.49055100446694 0.94464379519392 15.999 > 1 14 O 0.64432607809087 0.15377507362393 0.94464379519392 15.999 > 2 15 O 0.50944899553306 0.35567392190913 0.94464379519392 15.999 > 3 16 O 0.15721767113360 0.17955825970940 0.88868953813941 15.999 > 4 17 O 0.02234058857579 0.84278232886640 0.88868953813941 15.999 > 5 18 O 0.82044174029060 0.97765941142421 0.88868953813941 15.999 > 6 19 O 0.48710840695727 0.17611566219973 0.72202287147275 15.999 > 7 20 O 0.68900725524246 0.51289159304273 0.72202287147275 15.999 > 8 21 O 0.82388433780027 0.31099274475754 0.72202287147275 15.999 > 9 22 O 0.17611566219973 0.48710840695727 0.77797712852725 15.999 > 10 23 O 0.51289159304273 0.68900725524246 0.77797712852725 15.999 > 11 24 O 0.31099274475754 0.82388433780027 0.77797712852725 15.999 > 12 25 O 0.51289159304273 0.82388433780027 0.27797712852725 15.999 > 1 26 O 0.31099274475754 0.48710840695727 0.27797712852725 15.999 > 2 27 O 0.17611566219973 0.68900725524246 0.27797712852725 15.999 > 3 28 O 0.82388433780027 0.51289159304273 0.22202287147275 15.999 > 4 29 O 0.68900725524246 0.17611566219973 0.22202287147275 15.999 > 5 30 O 0.48710840695727 0.31099274475754 0.22202287147275 15.999 > 6 31 O 0.15377507362393 0.50944899553306 0.05535620480608 15.999 > 7 32 O 0.35567392190913 0.84622492637606 0.05535620480608 15.999 > 8 33 O 0.49055100446694 0.64432607809087 0.05535620480608 15.999 > 9 34 O 0.84278232886640 0.82044174029060 0.11131046186059 15.999 > 10 35 O 0.17955825970940 0.02234058857579 0.11131046186059 15.999 > 11 36 O 0.97765941142421 0.15721767113360 0.11131046186059 15.999 > 12 37 Sr 0.03572361523118 0.33333333333333 0.58333333333333 87.620 > 37 38 Sr 0.66666666666667 0.70239028189785 0.58333333333333 87.620 > 38 39 Sr 0.29760971810215 0.96427638476882 0.58333333333333 87.620 > 39 40 Sr 0.96427638476882 0.66666666666667 0.41666666666667 87.620 > 40 41 Sr 0.70239028189785 0.03572361523118 0.41666666666667 87.620 > 41 42 Sr 0.33333333333333 0.29760971810215 0.41666666666667 87.620 > 42 43 Sr 0.70239028189785 0.66666666666667 0.91666666666667 87.620 > 37 44 Sr 0.33333333333333 0.03572361523118 0.91666666666667 87.620 > 38 45 Sr 0.96427638476882 0.29760971810215 0.91666666666667 87.620 > 39 46 Sr 0.63094305143549 0.00000000000000 0.75000000000000 87.620 > 40 47 Sr 0.36905694856451 0.36905694856451 0.75000000000000 87.620 > 41 48 Sr 0.00000000000000 0.63094305143549 0.75000000000000 87.620 > 42 49 Sr 0.36905694856451 0.00000000000000 0.25000000000000 87.620 > 37 50 Sr 0.00000000000000 0.36905694856451 0.25000000000000 87.620 > 38 51 Sr 0.63094305143549 0.63094305143549 0.25000000000000 87.620 > 39 52 Sr 0.29760971810215 0.33333333333333 0.08333333333333 87.620 > 40 53 Sr 0.03572361523118 0.70239028189785 0.08333333333333 87.620 > 41 54 Sr 0.66666666666667 0.96427638476882 0.08333333333333 87.620 > 42 55 Rh 0.00000000000000 0.00000000000000 0.50000000000000 102.906 > 55 56 Rh 0.00000000000000 0.00000000000000 0.00000000000000 102.906 > 56 57 Rh 0.66666666666667 0.33333333333333 0.83333333333333 102.906 > 55 58 Rh 0.66666666666667 0.33333333333333 0.33333333333333 102.906 > 56 59 Rh 0.33333333333333 0.66666666666667 0.16666666666667 102.906 > 55 60 Rh 0.33333333333333 0.66666666666667 0.66666666666667 102.906 > 56 61 Tb 0.00000000000000 0.00000000000000 0.75000000000000 158.925 > 61 62 Tb 0.00000000000000 0.00000000000000 0.25000000000000 158.925 > 62 63 Tb 0.66666666666667 0.33333333333333 0.08333333333333 158.925 > 61 64 Tb 0.66666666666667 0.33333333333333 0.58333333333333 158.925 > 62 65 Tb 0.33333333333333 0.66666666666667 0.41666666666667 158.925 > 61 66 Tb 0.33333333333333 0.66666666666667 0.91666666666667 158.925 > 62 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.6597953 0.0000000 0.0000000 0.0000000 4.6597953 0.0000000 0.0000000 0.0000000 5.6441318 -------------------------- Born effective charges -------------------------- 1 O -1.7664757 -0.4284577 -0.2112124 -0.4821319 -2.1025807 -0.3123725 -0.2200341 -0.3758795 -2.4364875 2 O -1.6242576 0.4000222 -0.1649163 0.3463480 -2.2447988 0.3391016 -0.2155042 0.3784949 -2.4364875 3 O -2.4128513 0.1089468 0.3761288 0.0552726 -1.4562051 -0.0267291 0.4355382 -0.0026153 -2.4364875 4 O -1.6242576 -0.4000222 0.1649163 -0.3463480 -2.2447988 0.3391016 0.2155042 0.3784949 -2.4364875 5 O -1.7664757 0.4284577 0.2112124 0.4821319 -2.1025807 -0.3123725 0.2200341 -0.3758795 -2.4364875 6 O -2.4128513 -0.1089468 -0.3761288 -0.0552726 -1.4562051 -0.0267291 -0.4355382 -0.0026153 -2.4364875 7 O -1.7664757 -0.4284577 -0.2112124 -0.4821319 -2.1025807 -0.3123725 -0.2200341 -0.3758795 -2.4364875 8 O -1.6242576 0.4000222 -0.1649163 0.3463480 -2.2447988 0.3391016 -0.2155042 0.3784949 -2.4364875 9 O -2.4128513 0.1089468 0.3761288 0.0552726 -1.4562051 -0.0267291 0.4355382 -0.0026153 -2.4364875 10 O -1.6242576 -0.4000222 0.1649163 -0.3463480 -2.2447988 0.3391016 0.2155042 0.3784949 -2.4364875 11 O -2.4128513 -0.1089468 -0.3761288 -0.0552726 -1.4562051 -0.0267291 -0.4355382 -0.0026153 -2.4364875 12 O -1.7664757 0.4284577 0.2112124 0.4821319 -2.1025807 -0.3123725 0.2200341 -0.3758795 -2.4364875 13 Sr 2.7015968 0.0000000 0.0000000 -0.0000000 2.9501393 0.3914909 -0.0000000 0.2778685 2.3732277 14 Sr 2.8880037 0.1076221 -0.3390411 0.1076221 2.7637325 -0.1957454 -0.2406412 -0.1389343 2.3732277 15 Sr 2.8880037 -0.1076221 0.3390411 -0.1076221 2.7637325 -0.1957454 0.2406412 -0.1389343 2.3732277 16 Sr 2.7015968 0.0000000 0.0000000 -0.0000000 2.9501393 0.3914909 -0.0000000 0.2778685 2.3732277 17 Sr 2.8880037 -0.1076221 0.3390411 -0.1076221 2.7637325 -0.1957454 0.2406412 -0.1389343 2.3732277 18 Sr 2.8880037 0.1076221 -0.3390411 0.1076221 2.7637325 -0.1957454 -0.2406412 -0.1389343 2.3732277 19 Rh 0.9511546 0.0839777 -0.0000000 -0.0839777 0.9511546 0.0000000 -0.0000000 0.0000000 1.0995771 20 Rh 0.9511546 -0.0839777 -0.0000000 0.0839777 0.9511546 0.0000000 -0.0000000 0.0000000 1.0995771 21 Tb 2.1784104 -0.0000000 -0.0000000 -0.0000000 2.1784104 0.0000000 -0.0000000 0.0000000 6.3996646 22 Tb 2.1784104 -0.0000000 -0.0000000 -0.0000000 2.1784104 0.0000000 -0.0000000 0.0000000 6.3996646 ---------------------------------------------------------------------------- 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 (xxz) -0.00000000 (xxz) -0.00000000 (xzx) 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 2026-01-08 04:46:04]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:46:04]------------------------- 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 4.861635059615020 2.806866310370449 3.761458523333329 b -4.861635059615010 2.806866310370449 3.761458523333329 c -0.000000000000000 -5.613732620740898 3.761458523333329 Atomic positions (fractional): 1 O 0.79086872156998 0.58896987328479 0.45409279072698 15.999 2 O 0.58896987328479 0.45409279072698 0.79086872156998 15.999 3 O 0.45409279072698 0.79086872156998 0.58896987328479 15.999 4 O 0.04590720927302 0.91103012671521 0.70913127843002 15.999 5 O 0.91103012671521 0.70913127843002 0.04590720927302 15.999 6 O 0.70913127843002 0.04590720927302 0.91103012671521 15.999 7 O 0.20913127843002 0.41103012671521 0.54590720927302 15.999 8 O 0.41103012671521 0.54590720927302 0.20913127843002 15.999 9 O 0.54590720927302 0.20913127843002 0.41103012671521 15.999 10 O 0.95409279072698 0.08896987328479 0.29086872156998 15.999 11 O 0.29086872156998 0.95409279072698 0.08896987328479 15.999 12 O 0.08896987328479 0.29086872156999 0.95409279072698 15.999 13 Sr 0.61905694856451 0.88094305143549 0.25000000000000 87.620 14 Sr 0.25000000000000 0.61905694856451 0.88094305143549 87.620 15 Sr 0.88094305143549 0.25000000000000 0.61905694856451 87.620 16 Sr 0.38094305143549 0.11905694856451 0.75000000000000 87.620 17 Sr 0.11905694856451 0.75000000000000 0.38094305143549 87.620 18 Sr 0.75000000000000 0.38094305143549 0.11905694856451 87.620 19 Rh 0.50000000000000 0.50000000000000 0.50000000000000 102.906 20 Rh 0.00000000000000 0.00000000000000 0.00000000000000 102.906 21 Tb 0.75000000000000 0.75000000000000 0.75000000000000 158.925 22 Tb 0.25000000000000 0.25000000000000 0.25000000000000 158.925 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.723270119230031 0.000000000000000 0.000000000000000 b -4.861635059615016 8.420598931111355 0.000000000000000 c 0.000000000000000 0.000000000000000 11.284375570000000 Atomic positions (fractional): 1 O 0.17955825970940 0.15721767113360 0.61131046186059 15.999 > 1 2 O 0.97765941142421 0.82044174029060 0.61131046186059 15.999 > 2 3 O 0.84278232886640 0.02234058857579 0.61131046186059 15.999 > 3 4 O 0.49055100446694 0.84622492637606 0.55535620480608 15.999 > 4 5 O 0.35567392190913 0.50944899553306 0.55535620480608 15.999 > 5 6 O 0.15377507362393 0.64432607809087 0.55535620480608 15.999 > 6 7 O 0.82044174029060 0.84278232886640 0.38868953813941 15.999 > 7 8 O 0.02234058857579 0.17955825970940 0.38868953813941 15.999 > 8 9 O 0.15721767113360 0.97765941142421 0.38868953813941 15.999 > 9 10 O 0.50944899553306 0.15377507362393 0.44464379519392 15.999 > 10 11 O 0.84622492637606 0.35567392190913 0.44464379519392 15.999 > 11 12 O 0.64432607809087 0.49055100446694 0.44464379519392 15.999 > 12 13 O 0.84622492637606 0.49055100446694 0.94464379519392 15.999 > 1 14 O 0.64432607809087 0.15377507362393 0.94464379519392 15.999 > 2 15 O 0.50944899553306 0.35567392190913 0.94464379519392 15.999 > 3 16 O 0.15721767113360 0.17955825970940 0.88868953813941 15.999 > 4 17 O 0.02234058857579 0.84278232886640 0.88868953813941 15.999 > 5 18 O 0.82044174029060 0.97765941142421 0.88868953813941 15.999 > 6 19 O 0.48710840695727 0.17611566219973 0.72202287147275 15.999 > 7 20 O 0.68900725524246 0.51289159304273 0.72202287147275 15.999 > 8 21 O 0.82388433780027 0.31099274475754 0.72202287147275 15.999 > 9 22 O 0.17611566219973 0.48710840695727 0.77797712852725 15.999 > 10 23 O 0.51289159304273 0.68900725524246 0.77797712852725 15.999 > 11 24 O 0.31099274475754 0.82388433780027 0.77797712852725 15.999 > 12 25 O 0.51289159304273 0.82388433780027 0.27797712852725 15.999 > 1 26 O 0.31099274475754 0.48710840695727 0.27797712852725 15.999 > 2 27 O 0.17611566219973 0.68900725524246 0.27797712852725 15.999 > 3 28 O 0.82388433780027 0.51289159304273 0.22202287147275 15.999 > 4 29 O 0.68900725524246 0.17611566219973 0.22202287147275 15.999 > 5 30 O 0.48710840695727 0.31099274475754 0.22202287147275 15.999 > 6 31 O 0.15377507362393 0.50944899553306 0.05535620480608 15.999 > 7 32 O 0.35567392190913 0.84622492637606 0.05535620480608 15.999 > 8 33 O 0.49055100446694 0.64432607809087 0.05535620480608 15.999 > 9 34 O 0.84278232886640 0.82044174029060 0.11131046186059 15.999 > 10 35 O 0.17955825970940 0.02234058857579 0.11131046186059 15.999 > 11 36 O 0.97765941142421 0.15721767113360 0.11131046186059 15.999 > 12 37 Sr 0.03572361523118 0.33333333333333 0.58333333333333 87.620 > 37 38 Sr 0.66666666666667 0.70239028189785 0.58333333333333 87.620 > 38 39 Sr 0.29760971810215 0.96427638476882 0.58333333333333 87.620 > 39 40 Sr 0.96427638476882 0.66666666666667 0.41666666666667 87.620 > 40 41 Sr 0.70239028189785 0.03572361523118 0.41666666666667 87.620 > 41 42 Sr 0.33333333333333 0.29760971810215 0.41666666666667 87.620 > 42 43 Sr 0.70239028189785 0.66666666666667 0.91666666666667 87.620 > 37 44 Sr 0.33333333333333 0.03572361523118 0.91666666666667 87.620 > 38 45 Sr 0.96427638476882 0.29760971810215 0.91666666666667 87.620 > 39 46 Sr 0.63094305143549 0.00000000000000 0.75000000000000 87.620 > 40 47 Sr 0.36905694856451 0.36905694856451 0.75000000000000 87.620 > 41 48 Sr 0.00000000000000 0.63094305143549 0.75000000000000 87.620 > 42 49 Sr 0.36905694856451 0.00000000000000 0.25000000000000 87.620 > 37 50 Sr 0.00000000000000 0.36905694856451 0.25000000000000 87.620 > 38 51 Sr 0.63094305143549 0.63094305143549 0.25000000000000 87.620 > 39 52 Sr 0.29760971810215 0.33333333333333 0.08333333333333 87.620 > 40 53 Sr 0.03572361523118 0.70239028189785 0.08333333333333 87.620 > 41 54 Sr 0.66666666666667 0.96427638476882 0.08333333333333 87.620 > 42 55 Rh 0.00000000000000 0.00000000000000 0.50000000000000 102.906 > 55 56 Rh 0.00000000000000 0.00000000000000 0.00000000000000 102.906 > 56 57 Rh 0.66666666666667 0.33333333333333 0.83333333333333 102.906 > 55 58 Rh 0.66666666666667 0.33333333333333 0.33333333333333 102.906 > 56 59 Rh 0.33333333333333 0.66666666666667 0.16666666666667 102.906 > 55 60 Rh 0.33333333333333 0.66666666666667 0.66666666666667 102.906 > 56 61 Tb 0.00000000000000 0.00000000000000 0.75000000000000 158.925 > 61 62 Tb 0.00000000000000 0.00000000000000 0.25000000000000 158.925 > 62 63 Tb 0.66666666666667 0.33333333333333 0.08333333333333 158.925 > 61 64 Tb 0.66666666666667 0.33333333333333 0.58333333333333 158.925 > 62 65 Tb 0.33333333333333 0.66666666666667 0.41666666666667 158.925 > 61 66 Tb 0.33333333333333 0.66666666666667 0.91666666666667 158.925 > 62 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.6597953 0.0000000 0.0000000 0.0000000 4.6597953 0.0000000 0.0000000 0.0000000 5.6441318 -------------------------- Born effective charges -------------------------- 1 O -1.7664757 -0.4284577 -0.2112124 -0.4821319 -2.1025807 -0.3123725 -0.2200341 -0.3758795 -2.4364875 2 O -1.6242576 0.4000222 -0.1649163 0.3463480 -2.2447988 0.3391016 -0.2155042 0.3784949 -2.4364875 3 O -2.4128513 0.1089468 0.3761288 0.0552726 -1.4562051 -0.0267291 0.4355382 -0.0026153 -2.4364875 4 O -1.6242576 -0.4000222 0.1649163 -0.3463480 -2.2447988 0.3391016 0.2155042 0.3784949 -2.4364875 5 O -1.7664757 0.4284577 0.2112124 0.4821319 -2.1025807 -0.3123725 0.2200341 -0.3758795 -2.4364875 6 O -2.4128513 -0.1089468 -0.3761288 -0.0552726 -1.4562051 -0.0267291 -0.4355382 -0.0026153 -2.4364875 7 O -1.7664757 -0.4284577 -0.2112124 -0.4821319 -2.1025807 -0.3123725 -0.2200341 -0.3758795 -2.4364875 8 O -1.6242576 0.4000222 -0.1649163 0.3463480 -2.2447988 0.3391016 -0.2155042 0.3784949 -2.4364875 9 O -2.4128513 0.1089468 0.3761288 0.0552726 -1.4562051 -0.0267291 0.4355382 -0.0026153 -2.4364875 10 O -1.6242576 -0.4000222 0.1649163 -0.3463480 -2.2447988 0.3391016 0.2155042 0.3784949 -2.4364875 11 O -2.4128513 -0.1089468 -0.3761288 -0.0552726 -1.4562051 -0.0267291 -0.4355382 -0.0026153 -2.4364875 12 O -1.7664757 0.4284577 0.2112124 0.4821319 -2.1025807 -0.3123725 0.2200341 -0.3758795 -2.4364875 13 Sr 2.7015968 0.0000000 0.0000000 -0.0000000 2.9501393 0.3914909 -0.0000000 0.2778685 2.3732277 14 Sr 2.8880037 0.1076221 -0.3390411 0.1076221 2.7637325 -0.1957454 -0.2406412 -0.1389343 2.3732277 15 Sr 2.8880037 -0.1076221 0.3390411 -0.1076221 2.7637325 -0.1957454 0.2406412 -0.1389343 2.3732277 16 Sr 2.7015968 0.0000000 0.0000000 -0.0000000 2.9501393 0.3914909 -0.0000000 0.2778685 2.3732277 17 Sr 2.8880037 -0.1076221 0.3390411 -0.1076221 2.7637325 -0.1957454 0.2406412 -0.1389343 2.3732277 18 Sr 2.8880037 0.1076221 -0.3390411 0.1076221 2.7637325 -0.1957454 -0.2406412 -0.1389343 2.3732277 19 Rh 0.9511546 0.0839777 -0.0000000 -0.0839777 0.9511546 0.0000000 -0.0000000 0.0000000 1.0995771 20 Rh 0.9511546 -0.0839777 -0.0000000 0.0839777 0.9511546 0.0000000 -0.0000000 0.0000000 1.0995771 21 Tb 2.1784104 -0.0000000 -0.0000000 -0.0000000 2.1784104 0.0000000 -0.0000000 0.0000000 6.3996646 22 Tb 2.1784104 -0.0000000 -0.0000000 -0.0000000 2.1784104 0.0000000 -0.0000000 0.0000000 6.3996646 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xxz) -0.00000000 (xxz) -0.00000000 (xzx) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 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: 287, 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 2.809 ( 0.000 0.000 0.000) 0.000 2.809 ( 0.000 0.000 0.000) 0.000 3.357 ( 0.000 0.000 0.000) 0.000 3.412 ( 0.000 0.000 0.000) 0.000 3.532 ( 0.000 0.000 0.000) 0.000 3.532 ( 0.000 0.000 0.000) 0.000 3.594 ( 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 3.973 ( 0.000 0.000 0.000) 0.000 4.209 ( 0.000 0.000 0.000) 0.000 4.288 ( 0.000 0.000 0.000) 0.000 4.288 ( 0.000 0.000 0.000) 0.000 4.578 ( 0.000 0.000 0.000) 0.000 4.578 ( 0.000 0.000 0.000) 0.000 4.777 ( 0.000 0.000 0.000) 0.000 4.777 ( 0.000 0.000 0.000) 0.000 4.961 ( 0.000 0.000 0.000) 0.000 4.961 ( 0.000 0.000 0.000) 0.000 5.016 ( 0.000 0.000 0.000) 0.000 5.540 ( 0.000 0.000 0.000) 0.000 5.540 ( 0.000 0.000 0.000) 0.000 5.547 ( 0.000 0.000 0.000) 0.000 5.966 ( 0.000 0.000 0.000) 0.000 5.966 ( 0.000 0.000 0.000) 0.000 6.191 ( 0.000 0.000 0.000) 0.000 6.454 ( 0.000 0.000 0.000) 0.000 6.652 ( 0.000 0.000 0.000) 0.000 6.655 ( 0.000 0.000 0.000) 0.000 7.274 ( 0.000 0.000 0.000) 0.000 7.500 ( 0.000 0.000 0.000) 0.000 7.500 ( 0.000 0.000 0.000) 0.000 8.552 ( 0.000 0.000 0.000) 0.000 8.940 ( 0.000 0.000 0.000) 0.000 8.940 ( 0.000 0.000 0.000) 0.000 9.213 ( 0.000 0.000 0.000) 0.000 9.213 ( 0.000 0.000 0.000) 0.000 10.075 ( 0.000 0.000 0.000) 0.000 10.075 ( 0.000 0.000 0.000) 0.000 10.986 ( 0.000 0.000 0.000) 0.000 10.986 ( 0.000 0.000 0.000) 0.000 11.487 ( 0.000 0.000 0.000) 0.000 11.487 ( 0.000 0.000 0.000) 0.000 11.614 ( 0.000 0.000 0.000) 0.000 11.614 ( 0.000 0.000 0.000) 0.000 11.629 ( 0.000 0.000 0.000) 0.000 12.002 ( 0.000 0.000 0.000) 0.000 12.273 ( 0.000 0.000 0.000) 0.000 12.273 ( 0.000 0.000 0.000) 0.000 13.734 ( 0.000 0.000 0.000) 0.000 14.302 ( 0.000 0.000 0.000) 0.000 14.405 ( 0.000 0.000 0.000) 0.000 14.733 ( 0.000 0.000 0.000) 0.000 14.733 ( 0.000 0.000 0.000) 0.000 15.466 ( 0.000 0.000 0.000) 0.000 15.466 ( 0.000 0.000 0.000) 0.000 15.778 ( 0.000 0.000 0.000) 0.000 15.778 ( 0.000 0.000 0.000) 0.000 15.889 ( 0.000 0.000 0.000) 0.000 15.915 ( 0.000 0.000 0.000) 0.000 15.915 ( 0.000 0.000 0.000) 0.000 16.148 ( 0.000 0.000 0.000) 0.000 17.110 ( 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.560 ( 15.164 8.755 20.914) 27.276 0.644 ( 17.318 9.998 23.718) 31.023 1.194 ( 31.328 18.087 43.421) 56.515 2.769 ( -2.327 -1.344 -3.968) 4.792 2.842 ( 2.611 1.508 -1.070) 3.199 3.310 ( -5.688 -3.284 0.416) 6.581 3.417 ( 0.280 0.162 -0.287) 0.433 3.448 ( -1.999 -1.154 -1.290) 2.644 3.534 ( -2.284 -1.319 2.858) 3.889 3.591 ( 0.475 0.274 3.238) 3.284 3.777 ( 5.047 2.914 -2.000) 6.162 3.784 ( 3.666 2.116 -1.443) 4.472 4.032 ( -2.776 -1.603 7.999) 8.617 4.194 ( -0.724 -0.418 -1.179) 1.446 4.325 ( -3.098 -1.789 2.095) 4.146 4.336 ( 2.409 1.391 1.841) 3.336 4.483 ( -5.523 -3.189 3.324) 7.191 4.506 ( -4.514 -2.606 -1.679) 5.476 4.777 ( 1.397 0.806 -4.309) 4.601 4.870 ( 6.813 3.933 0.069) 7.867 4.962 ( 0.676 0.391 -5.593) 5.647 4.999 ( 1.776 1.025 -4.065) 4.553 5.295 ( 4.277 2.469 -11.297) 12.330 5.489 ( -0.873 -0.504 -2.627) 2.814 5.519 ( 2.576 1.487 -8.341) 8.856 5.748 ( 10.910 6.299 -26.410) 29.261 5.945 ( -1.965 -1.134 -0.773) 2.397 6.005 ( 13.590 7.846 -17.578) 23.563 6.109 ( -2.215 -1.279 -7.700) 8.113 6.330 ( -6.889 -3.977 -6.507) 10.277 6.734 ( 0.522 0.301 10.477) 10.494 7.257 ( -1.318 -0.761 8.379) 8.516 7.524 ( -1.152 -0.665 4.765) 4.947 7.561 ( 2.807 1.621 4.904) 5.879 7.810 ( -22.307 -12.879 29.502) 39.164 8.541 ( -3.911 -2.258 4.133) 6.122 8.686 ( -8.072 -4.660 -15.117) 17.760 9.137 ( 12.219 7.055 -14.028) 19.897 9.171 ( -3.181 -1.836 7.621) 8.460 9.430 ( 8.292 4.787 9.196) 13.276 10.037 ( -5.005 -2.890 2.554) 6.318 10.151 ( 3.532 2.039 -6.479) 7.656 11.017 ( 1.632 0.942 2.105) 2.825 11.049 ( 1.816 1.049 6.858) 7.171 11.452 ( -2.408 -1.390 1.324) 3.079 11.472 ( -0.481 -0.278 -1.726) 1.813 11.615 ( 1.284 0.741 -1.935) 2.438 11.617 ( -0.254 -0.146 1.163) 1.200 11.731 ( 6.139 3.545 2.737) 7.599 12.181 ( -4.306 -2.486 -3.203) 5.915 12.282 ( 3.215 1.856 -4.075) 5.512 12.731 ( -28.628 -16.528 38.743) 50.929 14.016 ( -17.437 -10.067 34.224) 39.708 14.350 ( 1.657 0.957 4.583) 4.966 14.426 ( 3.525 2.035 -2.255) 4.653 14.738 ( 0.847 0.489 -0.506) 1.101 15.332 ( -8.037 -4.640 7.585) 11.986 15.444 ( -4.609 -2.661 -1.806) 5.620 15.455 ( -1.474 -0.851 0.037) 1.702 15.563 ( -3.300 -1.905 -7.196) 8.142 15.720 ( -0.082 -0.047 -15.720) 15.720 15.902 ( 0.879 0.508 -3.279) 3.433 16.202 ( 7.694 4.442 13.846) 16.451 16.328 ( 1.702 0.983 18.309) 18.414 17.083 ( 0.532 0.307 -4.960) 4.998 17.358 ( 16.701 9.643 -28.897) 34.741 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.123 ( 15.452 8.921 20.515) 27.189 1.273 ( 17.953 10.365 20.709) 29.302 2.291 ( 25.897 14.952 39.026) 49.166 2.579 ( -7.981 -4.608 -10.259) 13.790 2.752 ( -9.593 -5.539 -5.817) 12.512 3.284 ( 5.384 3.109 0.051) 6.217 3.458 ( 3.021 1.744 2.009) 4.026 3.464 ( 1.017 0.587 4.467) 4.619 3.533 ( -0.622 -0.359 3.813) 3.880 3.717 ( 5.227 3.018 5.986) 8.501 3.799 ( 0.805 0.465 -3.362) 3.488 3.845 ( 3.850 2.223 -0.864) 4.529 4.065 ( -2.623 -1.514 4.362) 5.310 4.084 ( -9.460 -5.462 -6.180) 12.551 4.201 ( -2.825 -1.631 0.917) 3.388 4.352 ( -6.810 -3.932 -0.273) 7.868 4.446 ( 1.835 1.059 3.553) 4.136 4.473 ( -3.155 -1.822 -2.930) 4.675 4.715 ( -3.214 -1.856 -4.941) 6.180 4.828 ( 0.781 0.451 -14.927) 14.955 4.966 ( 4.673 2.698 -3.764) 6.579 4.972 ( 0.142 0.082 -1.361) 1.371 5.317 ( 5.519 3.187 1.873) 6.643 5.391 ( 1.678 0.969 -10.966) 11.136 5.579 ( 4.198 2.424 5.204) 7.112 5.612 ( -0.621 -0.358 -10.407) 10.432 5.868 ( -3.090 -1.784 -2.200) 4.192 5.956 ( -3.174 -1.832 -7.335) 8.199 6.012 ( 7.530 4.348 -15.445) 17.725 6.095 ( -7.458 -4.306 -5.356) 10.141 6.901 ( 2.727 1.574 10.211) 10.686 7.351 ( -3.651 -2.108 11.949) 12.671 7.534 ( -4.531 -2.616 5.232) 7.399 7.709 ( 3.436 1.984 7.004) 8.050 7.776 ( -4.506 -2.601 9.312) 10.667 8.316 ( -6.765 -3.906 -17.959) 19.585 8.523 ( -4.998 -2.886 6.498) 8.691 8.991 ( -3.644 -2.104 -10.864) 11.650 9.404 ( 11.928 6.886 2.664) 14.028 9.691 ( 7.453 4.303 6.955) 11.066 9.959 ( -7.705 -4.448 4.970) 10.191 10.123 ( -0.343 -0.198 -3.346) 3.369 11.095 ( 2.740 1.582 3.075) 4.412 11.215 ( 2.351 1.357 11.239) 11.562 11.427 ( -1.048 -0.605 -2.127) 2.447 11.459 ( -0.296 -0.171 4.567) 4.579 11.613 ( 1.808 1.044 -3.306) 3.910 11.640 ( 0.519 0.300 2.067) 2.152 11.867 ( 2.997 1.730 1.936) 3.966 12.007 ( -4.273 -2.467 -10.039) 11.186 12.293 ( 6.346 3.664 -7.901) 10.776 12.638 ( -15.231 -8.793 14.784) 22.975 14.146 ( -3.837 -2.215 18.666) 19.184 14.466 ( 1.748 1.009 7.835) 8.091 14.470 ( 4.985 2.878 -5.174) 7.740 14.753 ( 1.449 0.836 -1.210) 2.064 15.243 ( -4.204 -2.427 -8.888) 10.127 15.261 ( -7.210 -4.163 5.489) 9.972 15.403 ( -3.683 -2.126 -0.150) 4.255 15.453 ( -2.022 -1.167 -8.488) 8.803 15.633 ( 2.590 1.495 -0.837) 3.106 15.865 ( 0.955 0.551 -5.559) 5.668 16.489 ( 1.845 1.065 16.511) 16.647 16.625 ( 5.615 3.242 16.157) 17.409 17.005 ( 0.656 0.379 -9.155) 9.187 17.291 ( 5.258 3.035 -16.086) 17.193 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.676 ( 14.976 8.646 19.227) 25.860 1.858 ( 17.487 10.096 15.637) 25.539 2.192 ( -12.272 -7.085 -16.182) 21.510 2.378 ( -16.364 -9.448 -10.579) 21.655 3.149 ( 14.847 8.572 28.370) 33.148 3.408 ( 5.284 3.050 -2.237) 6.498 3.501 ( -1.878 -1.084 3.016) 3.715 3.587 ( 3.272 1.889 -2.346) 4.447 3.666 ( 6.503 3.755 4.195) 8.602 3.726 ( -2.038 -1.177 0.092) 2.355 3.822 ( -7.008 -4.046 -3.706) 8.901 3.884 ( -1.536 -0.887 -1.090) 2.082 3.944 ( 9.550 5.514 3.302) 11.511 4.051 ( 0.906 0.523 7.631) 7.702 4.184 ( 0.145 0.084 -1.701) 1.709 4.232 ( -3.990 -2.304 2.084) 5.057 4.260 ( -7.430 -4.290 -10.414) 13.493 4.410 ( -10.962 -6.329 -16.951) 21.155 4.550 ( 0.349 0.201 8.422) 8.432 4.674 ( 0.169 0.098 -11.139) 11.141 5.001 ( 2.695 1.556 -1.260) 3.357 5.009 ( 0.454 0.262 2.363) 2.421 5.347 ( 2.071 1.196 -0.503) 2.444 5.435 ( 0.534 0.308 -6.924) 6.952 5.544 ( 4.751 2.743 5.319) 7.642 5.705 ( -1.638 -0.946 1.071) 2.174 5.816 ( 0.186 0.107 -2.757) 2.765 5.837 ( 0.639 0.369 2.588) 2.692 5.885 ( -6.528 -3.769 -0.524) 7.556 5.957 ( 1.935 1.117 -12.644) 12.840 7.094 ( 6.362 3.673 6.126) 9.566 7.292 ( -9.693 -5.596 1.132) 11.249 7.621 ( 4.787 2.764 8.182) 9.874 7.792 ( -4.566 -2.636 3.252) 6.195 7.856 ( -0.967 -0.559 9.792) 9.855 7.998 ( 0.734 0.424 -19.740) 19.758 8.565 ( -1.208 -0.698 11.403) 11.488 8.758 ( -3.762 -2.172 -13.075) 13.778 9.653 ( 11.204 6.468 0.115) 12.937 9.828 ( -5.690 -3.285 0.969) 6.641 9.915 ( 1.374 0.793 8.016) 8.171 10.046 ( -2.702 -1.560 -4.219) 5.247 11.195 ( 3.365 1.943 3.023) 4.923 11.289 ( -2.915 -1.683 -0.627) 3.424 11.483 ( 2.379 1.373 8.762) 9.182 11.561 ( 1.376 0.794 9.220) 9.356 11.591 ( 1.294 0.747 -5.632) 5.827 11.681 ( 0.984 0.568 -0.570) 1.271 11.801 ( -3.303 -1.907 -6.233) 7.308 11.847 ( -2.029 -1.171 -5.401) 5.887 12.369 ( 9.752 5.630 -5.091) 12.358 12.511 ( -11.205 -6.469 6.136) 14.320 14.320 ( 0.150 0.087 13.420) 13.421 14.453 ( 2.012 1.162 -9.251) 9.539 14.603 ( 0.824 0.476 9.343) 9.392 14.723 ( -0.233 -0.135 -6.698) 6.704 15.143 ( 3.603 2.080 -4.973) 6.484 15.195 ( -6.285 -3.628 4.694) 8.643 15.326 ( -3.571 -2.061 0.977) 4.237 15.332 ( 0.060 0.034 -5.858) 5.858 15.709 ( 1.563 0.902 4.829) 5.155 15.798 ( -0.106 -0.061 -6.238) 6.239 16.706 ( 0.019 0.011 15.237) 15.237 16.878 ( 0.436 0.252 -12.541) 12.551 16.922 ( 4.213 2.432 14.672) 15.457 17.149 ( -0.341 -0.197 -14.032) 14.037 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.925 ( -0.000 14.856 25.284) 29.325 0.984 ( -0.000 13.610 28.696) 31.760 1.809 ( -0.000 20.067 55.078) 58.620 2.760 ( -0.000 0.471 -4.944) 4.966 2.812 ( -0.000 1.449 0.440) 1.514 3.371 ( 0.000 -2.385 2.252) 3.280 3.380 ( 0.000 -3.349 -1.613) 3.717 3.401 ( 0.000 -1.893 -4.411) 4.800 3.550 ( 0.000 -0.767 2.007) 2.148 3.631 ( 0.000 0.142 4.657) 4.659 3.739 ( -0.000 3.253 -2.999) 4.425 3.764 ( -0.000 4.025 -1.815) 4.416 4.153 ( 0.000 -6.103 9.418) 11.223 4.173 ( -0.000 -0.541 -2.247) 2.311 4.284 ( 0.000 -4.773 2.605) 5.437 4.377 ( 0.000 -6.124 -0.239) 6.129 4.469 ( 0.000 -7.638 0.516) 7.655 4.612 ( -0.000 8.560 1.728) 8.733 4.772 ( -0.000 4.087 2.978) 5.057 4.798 ( -0.000 0.420 -14.048) 14.054 4.840 ( -0.000 5.419 -6.229) 8.256 5.005 ( -0.000 3.390 -0.534) 3.431 5.194 ( -0.000 18.431 -11.496) 21.722 5.406 ( -0.000 1.583 -8.982) 9.121 5.441 ( -0.000 3.340 -12.726) 13.157 5.476 ( -0.000 2.682 -0.462) 2.721 5.911 ( 0.000 -4.204 -1.995) 4.653 5.918 ( 0.000 -3.580 -2.481) 4.356 6.009 ( -0.000 -2.298 -7.518) 7.861 6.219 ( 0.000 -5.926 -9.852) 11.497 6.862 ( 0.000 0.375 9.224) 9.232 7.383 ( 0.000 -3.064 12.112) 12.494 7.594 ( -0.000 2.270 5.319) 5.783 7.625 ( -0.000 2.959 5.211) 5.992 7.958 ( 0.000 -15.310 -0.066) 15.310 8.535 ( 0.000 -8.818 -17.363) 19.474 8.612 ( 0.000 -4.366 6.547) 7.870 8.948 ( -0.000 12.326 -11.267) 16.699 9.237 ( 0.000 -7.354 8.867) 11.520 9.547 ( -0.000 10.293 7.412) 12.684 10.030 ( 0.000 -6.458 1.394) 6.607 10.169 ( -0.000 5.498 0.160) 5.500 11.037 ( 0.000 -4.408 6.609) 7.944 11.178 ( -0.000 4.049 10.456) 11.213 11.441 ( 0.000 -0.634 -0.145) 0.650 11.483 ( -0.000 0.597 -2.787) 2.851 11.587 ( 0.000 -0.352 1.128) 1.182 11.639 ( -0.000 3.450 -0.489) 3.484 11.772 ( -0.000 4.446 5.393) 6.990 12.143 ( 0.000 -2.746 -7.902) 8.365 12.145 ( -0.000 1.302 -9.808) 9.894 12.960 ( 0.000 -15.444 3.645) 15.868 14.360 ( 0.000 -18.020 16.104) 24.167 14.388 ( -0.000 4.192 -3.694) 5.587 14.460 ( 0.000 -5.632 12.949) 14.121 14.774 ( -0.000 2.970 1.058) 3.153 15.238 ( 0.000 -15.045 0.180) 15.046 15.374 ( 0.000 -7.178 -9.933) 12.255 15.518 ( -0.000 1.080 -6.738) 6.824 15.525 ( 0.000 0.165 3.841) 3.844 15.650 ( -0.000 5.486 -9.844) 11.269 16.040 ( 0.000 -7.612 9.774) 12.389 16.201 ( -0.000 4.766 10.708) 11.721 16.553 ( 0.000 -0.221 17.866) 17.868 16.995 ( -0.000 3.557 -9.364) 10.017 17.071 ( -0.000 22.673 -16.082) 27.798 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.391 ( 4.421 13.157 24.476) 28.138 1.492 ( 5.964 12.566 25.257) 28.834 2.569 ( -10.983 -1.413 -6.070) 12.627 2.725 ( 9.500 14.006 42.411) 45.663 2.816 ( -7.328 -1.100 1.120) 7.495 3.239 ( -0.087 0.542 -3.150) 3.197 3.407 ( 6.039 1.643 -1.688) 6.482 3.464 ( 6.287 -0.519 1.382) 6.458 3.593 ( -0.237 -0.950 4.028) 4.146 3.660 ( 3.000 1.007 -2.430) 3.990 3.753 ( 1.436 1.319 -3.296) 3.829 3.829 ( 3.928 3.331 5.823) 7.774 4.059 ( -6.864 -6.490 -5.302) 10.833 4.152 ( -1.887 -2.563 -0.144) 3.186 4.217 ( -2.887 -5.306 -0.925) 6.111 4.369 ( -0.176 -5.596 -1.180) 5.722 4.387 ( -4.026 -5.751 0.489) 7.037 4.567 ( -2.131 1.354 -1.803) 3.103 4.610 ( -2.097 1.855 -12.327) 12.641 4.836 ( -6.330 3.602 -1.177) 7.378 4.902 ( 1.137 7.700 1.698) 7.966 5.013 ( -1.053 4.221 2.173) 4.863 5.258 ( 6.266 8.771 -5.087) 11.919 5.274 ( 1.111 2.493 -6.274) 6.842 5.428 ( 7.660 1.024 -7.907) 11.057 5.566 ( 4.922 5.873 -0.038) 7.662 5.827 ( 0.616 -5.807 -4.265) 7.231 5.843 ( 0.298 -4.590 -1.144) 4.739 5.901 ( -1.515 -1.983 -5.248) 5.811 6.039 ( -1.948 -5.486 -7.234) 9.286 6.971 ( 2.061 1.140 4.749) 5.301 7.502 ( -0.431 -4.095 10.734) 11.497 7.597 ( -6.056 -5.211 -0.590) 8.011 7.749 ( 4.009 5.766 2.201) 7.360 7.841 ( 1.283 -1.308 -0.329) 1.861 8.174 ( -8.009 -9.688 -14.015) 18.827 8.638 ( -1.824 -5.671 7.378) 9.483 8.869 ( -1.902 2.204 -11.744) 12.099 9.350 ( 6.458 0.237 5.899) 8.749 9.741 ( 3.403 8.367 5.118) 10.382 9.987 ( -0.290 -7.562 1.328) 7.684 10.181 ( -4.145 4.343 -0.073) 6.004 11.101 ( 1.990 -4.789 6.859) 8.599 11.340 ( -0.837 -1.858 7.222) 7.504 11.427 ( 0.983 1.638 0.998) 2.156 11.486 ( 2.427 3.108 0.448) 3.968 11.620 ( -2.009 2.521 4.749) 5.740 11.666 ( 0.164 4.014 -0.766) 4.090 11.859 ( 0.493 -1.647 -0.694) 1.854 11.940 ( -4.723 -1.085 -8.884) 10.119 12.121 ( 6.698 4.227 -6.751) 10.407 12.813 ( -6.793 -10.100 0.945) 12.209 14.388 ( -0.321 0.198 1.585) 1.630 14.402 ( -1.382 -3.855 8.552) 9.483 14.593 ( -0.301 2.646 10.530) 10.861 14.776 ( -3.697 3.361 -1.048) 5.105 15.103 ( -0.908 -6.730 -6.130) 9.148 15.230 ( 5.937 -6.909 -7.225) 11.627 15.429 ( -7.032 -1.166 1.567) 7.299 15.519 ( -6.532 3.396 -4.239) 8.495 15.639 ( 3.412 1.488 4.730) 6.019 15.914 ( -11.675 -1.865 3.586) 12.355 16.536 ( 15.644 -2.951 7.255) 17.495 16.764 ( 1.032 -1.084 13.687) 13.768 16.898 ( 0.637 3.683 -9.154) 9.888 17.093 ( 2.124 11.731 -10.107) 15.630 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.881 ( 7.119 11.076 22.007) 25.645 1.991 ( 8.062 11.721 20.494) 24.948 2.193 ( -17.833 -4.859 -11.099) 21.559 2.476 ( -21.498 -6.129 -8.315) 23.851 3.311 ( 5.741 2.505 -2.625) 6.791 3.369 ( 6.459 3.992 14.591) 16.448 3.481 ( 6.406 -1.699 -4.014) 7.748 3.542 ( -0.747 -0.001 -3.396) 3.477 3.639 ( 2.412 1.726 6.072) 6.757 3.734 ( 0.766 0.472 -3.878) 3.981 3.807 ( -3.145 -4.860 -0.479) 5.809 3.893 ( 10.979 8.962 14.699) 20.418 3.913 ( -6.123 -3.195 -5.519) 8.840 4.094 ( 4.483 -1.683 4.540) 6.599 4.125 ( -3.318 -1.231 -10.031) 10.637 4.193 ( -0.979 -0.638 -5.789) 5.906 4.334 ( -3.651 -0.409 5.130) 6.310 4.378 ( -11.866 -4.416 -6.141) 14.072 4.611 ( -2.824 -1.765 0.857) 3.439 4.724 ( -4.412 0.628 8.735) 9.806 4.994 ( 1.229 6.315 0.203) 6.437 5.059 ( -1.604 3.216 0.408) 3.617 5.307 ( 5.568 2.970 -5.442) 8.333 5.346 ( 3.831 4.212 -0.124) 5.695 5.527 ( 7.553 4.244 2.579) 9.040 5.633 ( 7.593 2.248 -7.904) 11.189 5.717 ( -4.020 -3.785 -4.725) 7.267 5.800 ( 0.332 -2.906 -4.528) 5.391 5.888 ( 1.102 -4.711 -0.950) 4.930 5.942 ( 2.084 -1.990 10.286) 10.682 7.065 ( 5.198 2.307 -0.764) 5.738 7.327 ( -8.707 -7.107 -8.797) 14.273 7.594 ( 4.810 -5.133 -2.833) 7.583 7.791 ( -1.437 5.826 -11.486) 12.959 7.872 ( -5.540 -6.857 4.162) 9.748 7.965 ( 4.709 5.145 4.216) 8.150 8.649 ( -3.653 -4.416 -4.641) 7.374 8.711 ( -1.959 -3.798 8.099) 9.158 9.525 ( 9.771 3.020 -0.939) 10.270 9.851 ( -1.947 -3.343 1.232) 4.060 9.958 ( 2.281 1.391 0.486) 2.716 10.122 ( -7.456 3.203 -0.104) 8.116 11.172 ( 3.509 -4.182 2.252) 5.905 11.277 ( -2.053 -5.084 -0.463) 5.502 11.507 ( 1.995 2.053 -3.012) 4.155 11.591 ( -0.580 3.366 5.538) 6.506 11.635 ( -1.635 -0.687 -6.823) 7.050 11.710 ( -1.309 3.747 9.039) 9.872 11.786 ( -1.742 -0.300 -7.236) 7.448 11.803 ( 0.318 0.759 2.375) 2.513 12.237 ( 7.214 4.901 -1.132) 8.795 12.643 ( -7.677 -6.923 1.012) 10.387 14.370 ( -1.514 3.922 -6.270) 7.549 14.500 ( -0.926 -1.941 12.148) 12.337 14.662 ( -4.407 -0.736 -7.529) 8.754 14.739 ( -1.082 2.343 9.852) 10.185 15.050 ( 3.377 1.937 -2.750) 4.766 15.199 ( 4.478 -4.256 -3.083) 6.905 15.347 ( -6.760 -1.521 4.460) 8.241 15.404 ( -5.849 1.312 -1.885) 6.284 15.770 ( 0.374 -0.184 5.218) 5.234 15.799 ( -4.436 0.117 2.772) 5.232 16.657 ( 5.230 -3.754 -11.100) 12.831 16.809 ( 3.549 -2.943 0.082) 4.611 16.987 ( 3.007 3.088 1.557) 4.583 17.102 ( -0.971 6.828 4.686) 8.338 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.696 ( -21.170 -5.588 -12.166) 25.048 1.937 ( -25.254 -4.928 -12.404) 28.565 2.348 ( 7.312 9.310 17.368) 21.019 2.440 ( 8.233 10.360 16.187) 20.908 3.041 ( -20.922 -6.806 -18.057) 28.463 3.408 ( 0.472 -4.076 -5.506) 6.866 3.458 ( 0.818 -0.042 -0.854) 1.184 3.577 ( -5.456 -6.716 -9.664) 12.972 3.651 ( -4.643 -3.076 -5.067) 7.529 3.714 ( 12.507 3.646 1.042) 13.069 3.758 ( 2.887 2.078 5.822) 6.823 3.880 ( 1.365 1.431 -1.440) 2.446 3.926 ( -1.255 -0.732 -8.646) 8.767 3.989 ( -6.713 -5.788 -1.754) 9.035 4.185 ( 0.849 -1.779 0.053) 1.972 4.209 ( -0.626 0.299 1.094) 1.295 4.323 ( 4.384 2.413 8.859) 10.175 4.546 ( 1.850 4.626 14.732) 15.551 4.582 ( 1.402 6.934 6.033) 9.298 4.868 ( -1.803 2.351 13.634) 13.953 5.003 ( -1.563 1.430 -1.695) 2.713 5.053 ( -2.007 1.601 -0.826) 2.697 5.356 ( 5.908 0.489 2.881) 6.592 5.491 ( -0.785 -1.007 -4.125) 4.318 5.509 ( 0.859 1.060 1.294) 1.880 5.619 ( -0.383 -2.494 -7.085) 7.521 5.736 ( 11.903 4.080 -1.745) 12.703 5.792 ( 2.709 2.488 2.564) 4.484 5.868 ( 2.622 -2.265 2.186) 4.097 6.171 ( 1.235 -4.059 20.734) 21.163 7.029 ( -5.859 -4.646 -12.485) 14.553 7.133 ( 7.796 3.277 -8.141) 11.738 7.435 ( 2.907 -4.191 -16.779) 17.537 7.746 ( -0.873 0.249 -0.722) 1.160 7.798 ( -3.689 -0.985 -3.332) 5.068 8.163 ( 7.061 6.402 3.930) 10.310 8.494 ( -5.295 -5.175 3.824) 8.333 8.862 ( 4.033 0.500 10.280) 11.054 9.619 ( 6.249 -3.327 -7.976) 10.665 9.746 ( -2.412 -4.531 1.203) 5.272 9.933 ( -7.633 2.379 -4.637) 9.242 10.113 ( -0.261 5.224 3.359) 6.217 11.111 ( 1.285 -7.802 -5.821) 9.818 11.281 ( -0.190 -1.823 3.395) 3.859 11.434 ( -3.090 2.713 -7.359) 8.430 11.501 ( -2.082 -0.148 -4.762) 5.200 11.618 ( -0.151 -0.940 -2.062) 2.271 11.716 ( -2.869 3.457 0.399) 4.510 11.866 ( 2.166 -0.062 5.854) 6.242 11.918 ( 1.844 3.364 8.510) 9.335 12.329 ( 5.885 3.291 -6.222) 9.175 12.511 ( -7.069 -4.750 3.505) 9.210 14.230 ( -6.836 -0.120 -7.833) 10.397 14.518 ( -1.690 0.767 -7.217) 7.451 14.612 ( -2.825 0.326 8.744) 9.195 14.825 ( -3.037 0.719 5.613) 6.423 15.069 ( 2.853 -0.615 -4.169) 5.089 15.223 ( 2.619 -0.324 2.392) 3.561 15.325 ( -2.353 4.638 1.303) 5.362 15.383 ( 1.680 -1.555 4.486) 5.036 15.707 ( -3.481 -1.484 0.801) 3.868 15.917 ( -0.769 1.099 9.899) 9.990 16.494 ( 0.749 -1.222 -15.438) 15.504 16.727 ( 0.164 -4.855 -12.443) 13.357 17.046 ( -1.867 2.227 6.463) 7.086 17.285 ( 3.579 2.244 9.591) 10.480 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.182 ( -23.145 -3.988 -10.391) 25.682 1.367 ( -27.712 -2.077 -9.656) 29.420 2.283 ( -37.479 -8.726 -18.639) 42.757 2.676 ( 4.192 5.401 9.123) 11.401 2.802 ( 4.623 7.487 12.222) 15.060 3.288 ( -4.175 -6.063 -9.085) 11.693 3.343 ( 4.476 -4.267 -3.692) 7.202 3.447 ( -0.768 1.277 -3.009) 3.358 3.541 ( -4.154 -0.586 -0.035) 4.196 3.683 ( -6.955 -1.963 -6.569) 9.766 3.817 ( 3.955 -0.276 -0.153) 3.967 3.871 ( -1.197 0.031 1.297) 1.765 3.990 ( 2.295 -1.593 -0.618) 2.861 4.022 ( 11.991 5.203 2.550) 13.318 4.186 ( -0.341 -0.978 0.279) 1.073 4.244 ( 7.268 -1.767 -1.075) 7.556 4.397 ( -1.085 -3.161 2.856) 4.396 4.594 ( -5.923 6.943 -0.709) 9.154 4.833 ( -1.694 3.013 10.140) 10.713 4.979 ( -1.327 -0.946 4.915) 5.179 5.023 ( 0.257 4.340 2.703) 5.120 5.058 ( -2.591 -0.357 5.229) 5.846 5.301 ( 0.216 -0.565 -5.494) 5.527 5.474 ( 0.878 -3.665 -8.544) 9.338 5.568 ( 1.322 0.921 11.969) 12.077 5.659 ( 6.237 2.751 3.059) 7.471 5.862 ( 1.086 1.381 1.649) 2.410 5.974 ( 15.040 2.802 1.638) 15.386 5.991 ( 6.093 0.812 5.910) 8.528 6.424 ( -5.347 -5.657 32.160) 33.088 6.777 ( -2.797 -2.050 -11.786) 12.285 7.140 ( 8.076 3.363 -12.410) 15.184 7.256 ( 6.405 -1.568 -21.206) 22.208 7.658 ( -3.561 -0.858 -5.651) 6.734 7.698 ( -3.782 -0.471 -2.463) 4.538 8.339 ( 8.631 3.964 -2.399) 9.796 8.560 ( 0.498 -1.096 15.509) 15.555 9.031 ( 3.377 4.169 1.690) 5.625 9.448 ( -4.862 -11.487 -2.107) 12.650 9.727 ( -10.544 3.400 -6.394) 12.792 9.805 ( 6.399 -1.077 -1.029) 6.570 10.200 ( 0.203 4.213 3.186) 5.286 11.000 ( 1.618 -6.397 -4.357) 7.907 11.214 ( -7.271 1.600 -2.731) 7.930 11.384 ( 1.712 -0.387 -1.864) 2.560 11.474 ( 0.508 1.441 0.975) 1.812 11.573 ( 0.234 -0.545 -3.914) 3.959 11.705 ( -3.625 1.828 1.348) 4.277 11.876 ( -2.392 -1.511 -0.699) 2.915 12.096 ( 2.177 1.110 8.242) 8.596 12.296 ( 4.640 2.646 -14.101) 15.079 12.434 ( -6.055 -2.653 3.254) 7.368 14.013 ( -7.794 -1.246 -7.088) 10.609 14.424 ( -2.538 0.498 -3.983) 4.749 14.609 ( -7.757 -0.780 3.608) 8.590 14.818 ( -4.149 1.486 1.406) 4.626 15.068 ( 6.550 -3.238 -2.477) 7.715 15.314 ( 4.332 2.158 1.579) 5.091 15.401 ( 2.022 6.281 1.643) 6.800 15.476 ( 4.273 -1.127 3.432) 5.595 15.703 ( -0.755 -2.236 6.625) 7.032 16.023 ( -3.919 1.920 10.369) 11.250 16.295 ( -0.901 -0.476 -13.713) 13.751 16.471 ( -5.325 -4.931 -14.131) 15.885 17.109 ( -1.170 0.524 4.432) 4.613 17.458 ( 3.220 0.643 7.905) 8.560 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.726 ( -24.760 0.000 0.000) 24.760 0.877 ( -29.377 0.000 0.000) 29.377 1.447 ( -47.466 0.000 0.000) 47.466 2.791 ( 1.510 -0.000 -0.000) 1.510 2.904 ( -4.799 0.000 0.000) 4.799 3.230 ( 6.442 -0.000 -0.000) 6.442 3.384 ( 6.156 -0.000 -0.000) 6.156 3.419 ( -0.664 0.000 0.000) 0.664 3.516 ( -1.711 0.000 0.000) 1.711 3.557 ( -1.029 0.000 0.000) 1.029 3.840 ( -1.226 0.000 0.000) 1.226 3.848 ( -3.965 0.000 0.000) 3.965 3.966 ( -0.019 0.000 0.000) 0.019 4.187 ( 0.991 -0.000 -0.000) 0.991 4.243 ( 7.749 -0.000 -0.000) 7.749 4.333 ( 6.532 -0.000 -0.000) 6.532 4.388 ( 2.412 -0.000 -0.000) 2.412 4.506 ( -5.483 0.000 0.000) 5.483 4.878 ( -3.753 0.000 0.000) 3.753 4.917 ( -6.016 0.000 0.000) 6.016 5.031 ( -2.345 0.000 0.000) 2.345 5.064 ( -2.672 0.000 0.000) 2.672 5.351 ( 3.346 -0.000 -0.000) 3.346 5.445 ( 5.222 -0.000 -0.000) 5.222 5.627 ( -3.101 0.000 0.000) 3.101 5.830 ( 8.665 -0.000 -0.000) 8.665 5.893 ( 2.249 -0.000 -0.000) 2.249 6.128 ( 4.398 -0.000 -0.000) 4.398 6.227 ( 13.958 -0.000 -0.000) 13.958 6.656 ( -0.693 0.000 0.000) 0.693 6.759 ( -5.021 0.000 0.000) 5.021 6.981 ( 6.478 -0.000 -0.000) 6.478 7.170 ( 4.569 -0.000 -0.000) 4.569 7.559 ( -3.513 0.000 0.000) 3.513 7.609 ( -5.017 0.000 0.000) 5.017 8.447 ( 6.587 -0.000 -0.000) 6.587 8.767 ( 7.166 -0.000 -0.000) 7.166 9.034 ( 0.073 -0.000 -0.000) 0.073 9.339 ( -4.421 0.000 0.000) 4.421 9.497 ( -13.606 0.000 0.000) 13.606 9.915 ( 8.867 -0.000 -0.000) 8.867 10.257 ( 0.593 -0.000 -0.000) 0.593 10.963 ( 1.474 -0.000 -0.000) 1.474 11.096 ( -6.734 0.000 0.000) 6.734 11.402 ( 2.571 -0.000 -0.000) 2.571 11.508 ( -1.616 0.000 0.000) 1.616 11.543 ( 3.718 -0.000 -0.000) 3.718 11.671 ( -3.333 0.000 0.000) 3.333 11.796 ( -5.963 0.000 0.000) 5.963 12.088 ( -4.549 0.000 0.000) 4.549 12.290 ( 5.440 -0.000 -0.000) 5.440 12.353 ( -5.443 0.000 0.000) 5.443 13.838 ( -6.922 0.000 0.000) 6.922 14.356 ( -3.056 0.000 0.000) 3.056 14.510 ( -6.903 0.000 0.000) 6.903 14.777 ( -3.205 0.000 0.000) 3.205 15.149 ( 8.471 -0.000 -0.000) 8.471 15.399 ( 4.224 -0.000 -0.000) 4.224 15.461 ( 1.125 -0.000 -0.000) 1.125 15.592 ( 6.889 -0.000 -0.000) 6.889 15.768 ( 2.420 -0.000 -0.000) 2.420 16.086 ( -5.545 0.000 0.000) 5.545 16.165 ( -1.333 0.000 0.000) 1.333 16.179 ( -9.946 0.000 0.000) 9.946 17.124 ( -0.926 0.000 0.000) 0.926 17.578 ( 3.564 -0.000 -0.000) 3.564 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.763 ( -0.000 12.522 22.340) 25.610 1.891 ( -0.000 11.302 25.486) 27.879 2.569 ( 0.000 -3.644 -6.963) 7.859 2.932 ( -0.000 3.662 5.669) 6.750 3.147 ( -0.000 -4.488 -17.620) 18.183 3.190 ( 0.000 -0.575 7.190) 7.213 3.282 ( 0.000 2.804 8.712) 9.152 3.503 ( -0.000 4.949 14.698) 15.509 3.641 ( -0.000 4.964 3.870) 6.294 3.653 ( -0.000 3.669 4.315) 5.664 3.725 ( -0.000 1.523 -2.013) 2.524 3.924 ( -0.000 4.287 8.583) 9.594 4.002 ( 0.000 -6.863 -4.930) 8.450 4.060 ( 0.000 -4.832 -11.381) 12.364 4.135 ( 0.000 -3.880 -0.713) 3.945 4.354 ( 0.000 -3.891 -3.476) 5.217 4.397 ( 0.000 -4.379 2.038) 4.830 4.426 ( -0.000 1.604 -9.834) 9.964 4.710 ( 0.000 -1.614 11.516) 11.629 4.865 ( -0.000 1.422 3.359) 3.647 4.999 ( -0.000 7.295 -9.457) 11.943 5.077 ( -0.000 6.549 1.289) 6.675 5.223 ( -0.000 1.018 -4.914) 5.018 5.256 ( -0.000 1.661 -3.822) 4.168 5.313 ( -0.000 9.767 6.812) 11.908 5.522 ( -0.000 2.749 -8.547) 8.978 5.754 ( 0.000 -4.941 -1.734) 5.236 5.800 ( 0.000 -3.718 6.039) 7.091 5.829 ( 0.000 -3.913 -4.459) 5.933 5.927 ( 0.000 -3.090 -5.244) 6.087 6.989 ( -0.000 0.883 -0.467) 0.999 7.509 ( 0.000 -11.677 -10.865) 15.950 7.532 ( 0.000 -4.521 -2.969) 5.409 7.786 ( -0.000 8.551 0.609) 8.572 7.824 ( -0.000 7.791 -3.273) 8.450 8.026 ( 0.000 -14.224 -0.144) 14.224 8.659 ( 0.000 -5.376 2.503) 5.930 8.804 ( 0.000 -3.268 -1.396) 3.554 9.365 ( -0.000 2.376 1.776) 2.966 9.851 ( -0.000 8.031 4.259) 9.090 9.929 ( 0.000 -6.546 -1.059) 6.631 10.241 ( -0.000 3.206 -0.550) 3.253 11.119 ( 0.000 -5.995 4.378) 7.423 11.325 ( 0.000 -4.624 -4.218) 6.259 11.443 ( 0.000 0.757 4.671) 4.732 11.596 ( -0.000 4.021 9.392) 10.217 11.663 ( -0.000 2.736 -5.994) 6.589 11.742 ( -0.000 3.471 6.055) 6.979 11.806 ( -0.000 0.205 -2.561) 2.569 11.832 ( -0.000 -1.475 -10.342) 10.446 12.113 ( -0.000 5.489 4.860) 7.331 12.762 ( 0.000 -7.732 -2.675) 8.182 14.386 ( -0.000 7.621 -4.065) 8.638 14.504 ( 0.000 -5.515 10.742) 12.075 14.757 ( -0.000 4.349 9.929) 10.840 14.806 ( -0.000 -0.341 -5.433) 5.444 15.016 ( -0.000 0.442 -4.934) 4.954 15.048 ( 0.000 -7.281 -0.619) 7.307 15.476 ( 0.000 -1.625 -0.751) 1.790 15.546 ( -0.000 3.451 -2.894) 4.504 15.697 ( 0.000 0.172 9.678) 9.680 16.096 ( 0.000 -8.579 5.369) 10.120 16.353 ( -0.000 0.261 -3.619) 3.628 16.767 ( -0.000 3.805 -13.246) 13.782 16.921 ( 0.000 -1.228 11.739) 11.803 17.136 ( -0.000 9.681 0.277) 9.685 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.157 ( 2.092 9.949 18.561) 21.163 2.226 ( -5.311 1.267 4.521) 7.089 2.380 ( -7.580 5.026 10.091) 13.585 2.650 ( -21.415 -1.912 -10.290) 23.836 3.191 ( 10.458 3.275 -1.105) 11.014 3.247 ( 9.602 -4.871 -1.867) 10.927 3.416 ( 2.669 1.232 1.608) 3.351 3.451 ( 2.694 -4.208 -5.322) 7.300 3.658 ( -1.857 -0.352 -7.342) 7.582 3.724 ( -0.180 1.244 -1.900) 2.278 3.795 ( -4.536 -5.021 -5.601) 8.784 3.851 ( -1.017 -2.459 -2.610) 3.728 4.062 ( -3.870 1.133 -3.208) 5.153 4.103 ( -5.098 -2.252 -0.396) 5.588 4.149 ( 2.181 2.045 6.583) 7.231 4.197 ( 2.391 10.131 19.345) 21.968 4.397 ( 1.136 -4.322 1.444) 4.696 4.419 ( 0.879 4.438 0.490) 4.550 4.707 ( -8.810 -3.866 1.655) 9.762 4.900 ( -2.556 1.432 9.895) 10.320 5.045 ( 2.793 4.168 2.270) 5.507 5.136 ( -4.376 5.404 -0.293) 6.960 5.171 ( 3.915 0.897 -3.614) 5.403 5.292 ( 5.840 1.862 1.257) 6.257 5.438 ( 4.579 -0.165 -7.858) 9.096 5.504 ( 4.943 5.210 -0.005) 7.182 5.704 ( -2.346 -4.930 -5.252) 7.576 5.732 ( 2.553 -3.517 0.957) 4.450 5.831 ( -2.141 1.085 1.131) 2.653 5.994 ( 7.954 -0.535 10.639) 13.294 6.982 ( 2.426 0.886 -4.538) 5.222 7.206 ( -4.729 -8.532 -14.749) 17.683 7.365 ( 1.079 -4.572 -15.863) 16.544 7.804 ( -2.304 4.230 -1.944) 5.194 7.932 ( 6.009 4.169 -0.193) 7.316 7.942 ( -3.674 -5.063 3.623) 7.229 8.630 ( -0.792 -3.816 0.151) 3.900 8.803 ( -0.796 -8.118 12.406) 14.848 9.407 ( 4.429 4.924 -6.815) 9.503 9.840 ( -1.920 -6.161 -1.395) 6.603 9.974 ( 1.652 6.017 2.303) 6.651 10.228 ( -3.807 2.464 -0.391) 4.552 11.068 ( 1.002 -5.952 -5.854) 8.408 11.274 ( 0.015 -5.353 4.110) 6.749 11.500 ( -0.373 4.143 -0.825) 4.241 11.542 ( -0.582 -3.273 -7.031) 7.777 11.661 ( -2.620 0.294 -4.835) 5.507 11.761 ( 0.325 2.711 4.259) 5.059 11.832 ( -0.029 3.191 3.641) 4.841 11.878 ( 0.615 3.563 7.013) 7.890 12.228 ( 1.599 2.745 3.643) 4.834 12.654 ( -2.375 -5.231 -1.898) 6.050 14.392 ( -2.284 6.970 -3.305) 8.045 14.595 ( -1.058 -1.015 3.711) 3.990 14.648 ( -3.960 -3.572 -2.107) 5.734 14.903 ( -1.397 3.305 8.439) 9.170 15.007 ( 1.653 -0.119 -1.393) 2.165 15.062 ( 6.091 -0.234 -0.750) 6.142 15.427 ( -2.289 -1.098 -1.340) 2.870 15.507 ( -6.623 1.575 1.947) 7.080 15.860 ( 1.336 -0.435 10.856) 10.947 15.945 ( -10.504 -2.836 2.740) 11.219 16.389 ( 8.609 -3.818 -8.621) 12.768 16.639 ( 2.940 1.665 -13.278) 13.701 17.047 ( 1.440 -0.450 7.226) 7.382 17.227 ( -0.218 5.858 4.139) 7.176 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.853 ( -21.296 -3.449 -7.153) 22.729 2.140 ( -23.254 -1.631 -9.067) 25.013 2.531 ( 4.194 8.425 13.949) 16.827 2.728 ( -0.521 10.479 21.359) 23.797 3.142 ( -8.204 -4.682 -5.140) 10.754 3.285 ( -7.888 -4.623 -7.144) 11.603 3.373 ( 7.598 -1.077 -2.003) 7.931 3.410 ( -1.111 -6.011 -13.665) 14.970 3.596 ( 4.293 -0.945 -2.031) 4.843 3.619 ( 2.570 1.406 0.346) 2.950 3.738 ( 4.028 0.152 -2.205) 4.595 3.833 ( -2.825 -2.550 -5.938) 7.053 3.906 ( 0.885 3.803 3.952) 5.556 4.041 ( -4.752 -1.537 -2.453) 5.565 4.209 ( -6.728 -1.574 0.495) 6.927 4.249 ( -5.462 -3.347 1.357) 6.548 4.404 ( 1.092 2.073 4.233) 4.838 4.677 ( 0.937 1.878 4.785) 5.225 4.762 ( 5.915 10.316 15.469) 19.511 5.012 ( 0.994 1.034 2.116) 2.556 5.039 ( -1.474 -0.428 -2.563) 2.988 5.123 ( -6.140 6.393 6.715) 11.120 5.211 ( 7.145 -4.524 -4.015) 9.362 5.422 ( 3.289 -0.776 -4.437) 5.578 5.471 ( 2.643 -0.638 -2.742) 3.862 5.521 ( 7.026 -2.126 1.395) 7.472 5.632 ( 2.480 2.018 1.822) 3.680 5.785 ( 6.768 -1.745 0.162) 6.991 5.876 ( -0.949 4.430 3.622) 5.800 6.310 ( 11.303 -1.377 16.550) 20.088 6.899 ( -4.753 -4.184 -12.190) 13.736 6.956 ( 3.046 1.315 -8.413) 9.043 7.153 ( 1.862 -3.816 -13.667) 14.312 7.753 ( -3.041 1.661 -3.730) 5.091 7.846 ( -6.117 -3.817 1.543) 7.373 8.080 ( 8.401 4.374 -1.515) 9.592 8.608 ( -1.636 -3.564 5.211) 6.522 8.957 ( 1.993 -1.784 14.868) 15.106 9.372 ( 5.537 0.865 -14.477) 15.524 9.753 ( -2.161 -3.818 0.332) 4.399 10.018 ( -4.546 2.701 -0.498) 5.311 10.199 ( -2.051 2.898 1.311) 3.785 10.953 ( 1.395 -5.144 -5.553) 7.697 11.306 ( 1.256 -3.778 4.319) 5.874 11.439 ( -4.218 5.625 -6.720) 9.726 11.451 ( -0.703 -4.019 -1.612) 4.387 11.609 ( -1.170 1.585 -1.388) 2.410 11.804 ( -2.785 2.544 2.062) 4.299 11.898 ( 0.045 -0.194 2.592) 2.599 12.008 ( 2.599 2.482 5.450) 6.528 12.269 ( -0.752 0.889 -0.872) 1.455 12.575 ( -2.640 -2.728 0.591) 3.842 14.305 ( -10.354 1.445 -2.414) 10.729 14.477 ( -1.610 0.267 -4.111) 4.423 14.723 ( 1.062 0.534 5.484) 5.611 14.953 ( -4.175 0.175 3.114) 5.212 15.001 ( -0.242 0.077 -1.850) 1.867 15.163 ( 6.601 0.677 0.314) 6.643 15.388 ( -0.493 -0.211 0.453) 0.702 15.451 ( -5.555 1.265 2.483) 6.215 15.806 ( -6.970 -2.048 4.256) 8.419 16.056 ( 1.726 1.378 9.614) 9.865 16.301 ( 0.915 -0.887 -9.779) 9.862 16.524 ( 2.207 -2.407 -11.718) 12.164 17.130 ( 0.545 0.434 3.421) 3.491 17.336 ( 3.067 2.070 3.987) 5.440 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.448 ( -24.020 0.000 0.000) 24.020 1.707 ( -26.532 0.000 0.000) 26.532 2.707 ( -35.575 0.000 0.000) 35.575 2.719 ( 2.775 -0.000 -0.000) 2.775 3.012 ( -3.086 0.000 0.000) 3.086 3.101 ( 2.465 -0.000 -0.000) 2.465 3.230 ( 3.078 -0.000 -0.000) 3.078 3.436 ( 1.574 -0.000 -0.000) 1.574 3.572 ( -1.324 0.000 0.000) 1.324 3.720 ( 6.283 -0.000 -0.000) 6.283 3.768 ( -6.374 0.000 0.000) 6.374 3.866 ( 11.588 -0.000 -0.000) 11.588 3.900 ( -4.158 0.000 0.000) 4.158 3.984 ( 1.700 -0.000 -0.000) 1.700 4.130 ( 2.135 -0.000 -0.000) 2.135 4.211 ( -2.237 0.000 0.000) 2.237 4.438 ( -1.449 0.000 0.000) 1.449 4.709 ( -4.351 0.000 0.000) 4.351 4.992 ( -2.988 0.000 0.000) 2.988 5.008 ( 2.816 -0.000 -0.000) 2.816 5.033 ( 0.045 -0.000 -0.000) 0.045 5.118 ( 0.067 -0.000 -0.000) 0.067 5.281 ( -0.578 0.000 0.000) 0.578 5.297 ( 2.723 -0.000 -0.000) 2.723 5.527 ( 9.736 -0.000 -0.000) 9.736 5.682 ( -0.809 0.000 0.000) 0.809 5.755 ( 15.998 -0.000 -0.000) 15.998 5.879 ( 2.286 -0.000 -0.000) 2.286 5.945 ( 5.572 -0.000 -0.000) 5.572 6.647 ( 10.853 -0.000 -0.000) 10.853 6.748 ( -0.397 0.000 0.000) 0.397 6.866 ( -1.964 0.000 0.000) 1.964 7.067 ( 2.362 -0.000 -0.000) 2.362 7.675 ( -3.976 0.000 0.000) 3.976 7.754 ( -5.331 0.000 0.000) 5.331 8.213 ( 8.600 -0.000 -0.000) 8.600 8.640 ( 1.442 -0.000 -0.000) 1.442 9.083 ( -2.696 0.000 0.000) 2.696 9.321 ( 6.821 -0.000 -0.000) 6.821 9.732 ( 1.187 -0.000 -0.000) 1.187 9.892 ( -11.586 0.000 0.000) 11.586 10.228 ( 1.102 -0.000 -0.000) 1.102 10.914 ( 1.654 -0.000 -0.000) 1.654 11.320 ( -7.540 0.000 0.000) 7.540 11.344 ( 1.776 -0.000 -0.000) 1.776 11.445 ( 2.416 -0.000 -0.000) 2.416 11.578 ( -2.647 0.000 0.000) 2.647 11.780 ( -3.718 0.000 0.000) 3.718 11.895 ( -1.488 0.000 0.000) 1.488 12.119 ( 5.205 -0.000 -0.000) 5.205 12.218 ( -3.776 0.000 0.000) 3.776 12.523 ( -4.357 0.000 0.000) 4.357 14.119 ( -11.595 0.000 0.000) 11.595 14.435 ( -1.768 0.000 0.000) 1.768 14.742 ( -5.470 0.000 0.000) 5.470 14.911 ( -4.592 0.000 0.000) 4.592 14.964 ( 1.402 -0.000 -0.000) 1.402 15.259 ( 5.382 -0.000 -0.000) 5.382 15.407 ( 1.771 -0.000 -0.000) 1.771 15.446 ( 1.454 -0.000 -0.000) 1.454 15.766 ( -2.774 0.000 0.000) 2.774 16.147 ( 0.521 -0.000 -0.000) 0.521 16.234 ( -1.924 0.000 0.000) 1.924 16.395 ( -3.544 0.000 0.000) 3.544 17.153 ( -0.651 0.000 0.000) 0.651 17.436 ( 5.279 -0.000 -0.000) 5.279 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.249 ( 0.000 -3.184 -6.189) 6.960 2.464 ( -0.000 9.493 16.865) 19.353 2.523 ( -0.000 -0.194 -3.044) 3.051 2.859 ( -0.000 7.616 14.505) 16.383 3.072 ( -0.000 2.495 -2.762) 3.722 3.139 ( 0.000 -6.449 -3.631) 7.401 3.298 ( 0.000 -2.681 0.034) 2.681 3.460 ( -0.000 1.351 2.546) 2.882 3.496 ( 0.000 -6.176 -18.434) 19.441 3.621 ( -0.000 -1.425 -4.571) 4.788 3.775 ( 0.000 -1.686 -1.926) 2.560 3.883 ( -0.000 5.781 2.708) 6.384 4.058 ( 0.000 -6.108 -2.237) 6.505 4.077 ( 0.000 -3.007 -7.117) 7.726 4.226 ( -0.000 3.679 6.262) 7.263 4.352 ( 0.000 -5.251 6.389) 8.270 4.413 ( -0.000 5.334 -3.221) 6.231 4.602 ( -0.000 11.452 18.882) 22.084 4.730 ( 0.000 -1.521 -3.414) 3.737 5.022 ( 0.000 0.595 2.192) 2.271 5.047 ( 0.000 -1.776 -5.458) 5.740 5.154 ( 0.000 -2.589 6.964) 7.429 5.195 ( -0.000 5.668 4.747) 7.394 5.312 ( -0.000 -0.063 -5.094) 5.094 5.381 ( -0.000 4.874 4.568) 6.680 5.492 ( -0.000 4.410 1.970) 4.831 5.584 ( 0.000 -7.978 -6.420) 10.240 5.678 ( 0.000 -2.049 0.007) 2.049 5.921 ( 0.000 -0.816 2.531) 2.659 6.033 ( -0.000 4.052 7.611) 8.623 6.915 ( -0.000 0.193 -3.705) 3.710 6.990 ( 0.000 -6.259 -12.268) 13.773 7.130 ( -0.000 -3.542 -13.166) 13.634 7.832 ( -0.000 6.028 -5.480) 8.147 7.905 ( 0.000 -0.663 3.167) 3.236 7.973 ( 0.000 -3.439 1.833) 3.897 8.606 ( 0.000 -1.952 0.075) 1.954 8.928 ( 0.000 -9.488 18.405) 20.707 9.291 ( -0.000 7.311 -15.104) 16.780 9.794 ( 0.000 -3.548 -0.835) 3.645 10.041 ( -0.000 3.642 2.504) 4.420 10.268 ( -0.000 1.558 -0.278) 1.583 10.930 ( 0.000 -4.408 -6.176) 7.588 11.283 ( 0.000 -3.526 3.256) 4.800 11.441 ( -0.000 -1.151 -5.046) 5.176 11.546 ( -0.000 1.690 1.314) 2.141 11.611 ( -0.000 0.912 -4.312) 4.407 11.848 ( -0.000 1.894 3.747) 4.199 11.898 ( -0.000 1.446 3.290) 3.594 11.972 ( -0.000 2.319 4.187) 4.787 12.283 ( -0.000 1.015 2.864) 3.038 12.605 ( 0.000 -2.862 -1.851) 3.409 14.436 ( -0.000 6.353 -1.821) 6.609 14.594 ( 0.000 -3.778 -3.700) 5.288 14.682 ( 0.000 0.618 5.343) 5.379 14.931 ( 0.000 -3.505 -1.419) 3.782 15.034 ( -0.000 2.591 5.438) 6.024 15.044 ( -0.000 2.601 0.017) 2.601 15.415 ( -0.000 -0.265 -1.508) 1.531 15.601 ( -0.000 0.966 2.104) 2.315 15.987 ( 0.000 0.376 9.847) 9.855 16.048 ( 0.000 -4.658 0.911) 4.746 16.200 ( 0.000 -1.673 -1.116) 2.011 16.447 ( -0.000 2.023 -15.448) 15.580 17.101 ( 0.000 -0.723 3.941) 4.006 17.307 ( -0.000 3.180 2.240) 3.890 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.065 ( -14.972 0.000 0.000) 14.972 2.362 ( -15.376 0.000 0.000) 15.376 2.661 ( 1.072 -0.000 -0.000) 1.072 3.033 ( 1.627 -0.000 -0.000) 1.627 3.067 ( -0.328 0.000 0.000) 0.328 3.155 ( -3.582 0.000 0.000) 3.582 3.219 ( 8.196 -0.000 -0.000) 8.196 3.440 ( 12.035 -0.000 -0.000) 12.035 3.455 ( -4.757 0.000 0.000) 4.757 3.591 ( 0.673 -0.000 -0.000) 0.673 3.739 ( -2.395 0.000 0.000) 2.395 3.857 ( -10.853 0.000 0.000) 10.853 3.964 ( 0.086 -0.000 -0.000) 0.086 4.022 ( 0.025 -0.000 -0.000) 0.025 4.278 ( -1.626 0.000 0.000) 1.626 4.383 ( -8.228 0.000 0.000) 8.228 4.400 ( 2.865 -0.000 -0.000) 2.865 4.668 ( 2.654 -0.000 -0.000) 2.654 4.923 ( 5.767 -0.000 -0.000) 5.767 4.934 ( 1.169 -0.000 -0.000) 1.169 5.028 ( -0.243 0.000 0.000) 0.243 5.122 ( -4.361 0.000 0.000) 4.361 5.307 ( 4.666 -0.000 -0.000) 4.666 5.355 ( 2.861 -0.000 -0.000) 2.861 5.368 ( -5.626 0.000 0.000) 5.626 5.464 ( 0.240 -0.000 -0.000) 0.240 5.613 ( 6.825 -0.000 -0.000) 6.825 5.697 ( 2.842 -0.000 -0.000) 2.842 5.928 ( -0.435 0.000 0.000) 0.435 6.211 ( 12.854 -0.000 -0.000) 12.854 6.853 ( -3.094 0.000 0.000) 3.094 6.890 ( -0.086 0.000 0.000) 0.086 7.024 ( 0.686 -0.000 -0.000) 0.686 7.785 ( -3.498 0.000 0.000) 3.498 7.927 ( -5.093 0.000 0.000) 5.093 7.981 ( 6.304 -0.000 -0.000) 6.304 8.612 ( 1.398 -0.000 -0.000) 1.398 9.100 ( 5.020 -0.000 -0.000) 5.020 9.155 ( -1.640 0.000 0.000) 1.640 9.764 ( -1.385 0.000 0.000) 1.385 10.072 ( -0.810 0.000 0.000) 0.810 10.252 ( -2.513 0.000 0.000) 2.513 10.873 ( 0.911 -0.000 -0.000) 0.911 11.297 ( 1.044 -0.000 -0.000) 1.044 11.407 ( 0.475 -0.000 -0.000) 0.475 11.509 ( -5.099 0.000 0.000) 5.099 11.611 ( 1.036 -0.000 -0.000) 1.036 11.867 ( -1.804 0.000 0.000) 1.804 11.922 ( -0.501 0.000 0.000) 0.501 12.020 ( 1.470 -0.000 -0.000) 1.470 12.295 ( -1.392 0.000 0.000) 1.392 12.580 ( -0.240 0.000 0.000) 0.240 14.457 ( -0.074 0.000 0.000) 0.074 14.464 ( -9.996 0.000 0.000) 9.996 14.736 ( 1.629 -0.000 -0.000) 1.629 14.942 ( 3.201 -0.000 -0.000) 3.201 15.062 ( -2.771 0.000 0.000) 2.771 15.082 ( 3.998 -0.000 -0.000) 3.998 15.398 ( -0.736 0.000 0.000) 0.736 15.566 ( -6.410 0.000 0.000) 6.410 15.947 ( -8.557 0.000 0.000) 8.557 16.077 ( 3.464 -0.000 -0.000) 3.464 16.260 ( -0.280 0.000 0.000) 0.280 16.349 ( 5.901 -0.000 -0.000) 5.901 17.135 ( 1.400 -0.000 -0.000) 1.400 17.341 ( 0.905 -0.000 -0.000) 0.905 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.241 ( 0.000 -0.000 32.038) 32.038 1.241 ( 0.000 -0.000 32.038) 32.038 2.372 ( 0.000 -0.000 56.658) 56.658 2.771 ( 0.000 0.000 0.201) 0.201 2.771 ( -0.000 -0.000 0.201) 0.201 3.335 ( -0.000 0.000 -4.308) 4.308 3.406 ( -0.000 0.000 -2.166) 2.166 3.468 ( 0.000 0.000 -2.753) 2.753 3.468 ( -0.000 -0.000 -2.753) 2.753 3.695 ( 0.000 0.000 -1.193) 1.193 3.695 ( -0.000 0.000 -1.193) 1.193 3.708 ( 0.000 -0.000 7.228) 7.228 4.143 ( -0.000 0.000 -4.122) 4.122 4.351 ( -0.000 0.000 -3.796) 3.796 4.351 ( -0.000 0.000 -3.796) 3.796 4.430 ( 0.000 -0.000 16.612) 16.612 4.531 ( -0.000 0.000 -2.536) 2.536 4.531 ( -0.000 0.000 -2.536) 2.536 4.532 ( -0.000 0.000 -19.669) 19.669 4.784 ( 0.000 -0.000 4.431) 4.431 4.784 ( 0.000 -0.000 4.431) 4.431 4.991 ( 0.000 -0.000 2.042) 2.042 4.991 ( 0.000 -0.000 2.042) 2.042 5.334 ( -0.000 0.000 -4.117) 4.117 5.338 ( 0.000 0.000 -7.395) 7.395 5.338 ( -0.000 0.000 -7.395) 7.395 5.922 ( -0.000 0.000 -2.580) 2.580 5.922 ( -0.000 0.000 -2.580) 2.580 5.937 ( -0.000 0.000 -6.379) 6.379 6.109 ( -0.000 0.000 -12.963) 12.963 6.942 ( 0.000 -0.000 4.126) 4.126 7.578 ( 0.000 -0.000 13.820) 13.820 7.625 ( 0.000 -0.000 1.025) 1.025 7.625 ( 0.000 -0.000 1.025) 1.025 7.963 ( -0.000 0.000 -14.905) 14.905 8.583 ( 0.000 0.000 -9.315) 9.315 8.583 ( -0.000 -0.000 -9.315) 9.315 8.738 ( 0.000 -0.000 6.751) 6.751 9.473 ( 0.000 -0.000 6.718) 6.718 9.473 ( -0.000 -0.000 6.718) 6.718 10.118 ( 0.000 0.000 0.822) 0.822 10.118 ( -0.000 -0.000 0.822) 0.822 11.239 ( 0.000 -0.000 11.146) 11.146 11.239 ( -0.000 -0.000 11.146) 11.146 11.432 ( -0.000 0.000 -2.918) 2.918 11.432 ( -0.000 0.000 -2.918) 2.918 11.607 ( 0.000 -0.000 1.445) 1.445 11.607 ( 0.000 -0.000 1.445) 1.445 11.837 ( 0.000 -0.000 10.694) 10.694 12.020 ( -0.000 0.000 -11.568) 11.568 12.020 ( -0.000 0.000 -11.568) 11.568 13.010 ( -0.000 0.000 -7.772) 7.772 14.303 ( -0.000 0.000 -4.043) 4.043 14.509 ( 0.000 -0.000 9.561) 9.561 14.748 ( 0.000 0.000 0.778) 0.778 14.748 ( 0.000 -0.000 0.778) 0.778 15.240 ( -0.000 0.000 -16.773) 16.773 15.424 ( 0.000 0.000 -7.659) 7.659 15.424 ( -0.000 0.000 -7.659) 7.659 15.549 ( 0.000 -0.000 4.561) 4.561 15.549 ( 0.000 -0.000 4.561) 4.561 16.372 ( 0.000 -0.000 12.315) 12.315 16.372 ( -0.000 -0.000 12.315) 12.315 16.533 ( -0.000 0.000 -3.895) 3.895 16.767 ( 0.000 -0.000 15.295) 15.295 16.862 ( -0.000 0.000 -11.934) 11.934 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.649 ( 2.866 1.655 30.480) 30.659 1.708 ( 4.701 2.714 28.871) 29.377 2.598 ( -12.533 -7.236 -2.071) 14.620 2.859 ( -3.096 -1.788 1.771) 3.990 3.123 ( 7.275 4.200 40.519) 41.380 3.192 ( -4.036 -2.330 -7.839) 9.120 3.346 ( 6.358 3.671 1.276) 7.451 3.460 ( 3.564 2.058 -2.872) 5.018 3.560 ( 7.649 4.416 -2.447) 9.165 3.656 ( -2.242 -1.294 1.632) 3.060 3.686 ( 0.734 0.424 -3.384) 3.489 3.855 ( 3.916 2.261 6.814) 8.178 4.052 ( -3.116 -1.799 -5.425) 6.510 4.192 ( -3.112 -1.797 -9.722) 10.365 4.247 ( -4.317 -2.492 -3.383) 6.025 4.280 ( -6.354 -3.668 -10.891) 13.131 4.473 ( -3.752 -2.166 0.627) 4.377 4.499 ( 0.206 0.119 -2.455) 2.467 4.708 ( 3.127 1.805 16.802) 17.186 4.811 ( -5.129 -2.961 -0.063) 5.922 4.841 ( 0.825 0.476 4.030) 4.141 5.050 ( -1.546 -0.893 5.805) 6.073 5.085 ( 6.787 3.918 -1.918) 8.068 5.179 ( 2.019 1.166 -4.297) 4.889 5.338 ( 5.938 3.428 -4.538) 8.222 5.402 ( 8.200 4.734 -6.403) 11.430 5.850 ( -2.508 -1.448 -5.077) 5.845 5.856 ( -2.057 -1.188 -2.945) 3.784 5.892 ( 1.218 0.703 1.568) 2.107 5.958 ( 0.323 0.187 -10.382) 10.389 6.977 ( 1.488 0.859 -0.449) 1.776 7.582 ( -4.519 -2.609 -7.889) 9.459 7.596 ( 2.132 1.231 -11.012) 11.284 7.713 ( -2.236 -1.291 4.848) 5.492 7.778 ( 3.634 2.098 -3.766) 5.638 8.261 ( -12.752 -7.363 -1.851) 14.841 8.685 ( 6.237 3.601 -5.126) 8.840 8.792 ( -2.111 -1.219 6.096) 6.565 9.440 ( -2.634 -1.521 3.721) 4.806 9.685 ( 6.874 3.969 4.416) 9.083 10.078 ( -1.781 -1.028 -2.133) 2.963 10.136 ( -1.041 -0.601 0.735) 1.409 11.259 ( -3.072 -1.773 4.983) 6.117 11.358 ( -0.164 -0.094 -4.718) 4.722 11.425 ( 1.153 0.665 -1.559) 2.050 11.499 ( 3.073 1.774 12.905) 13.384 11.635 ( 0.204 0.118 1.477) 1.495 11.667 ( 0.742 0.428 7.086) 7.137 11.840 ( -2.120 -1.224 -8.211) 8.568 11.850 ( -2.118 -1.223 -9.933) 10.230 12.040 ( 4.934 2.849 7.132) 9.128 12.865 ( -4.122 -2.380 -6.979) 8.448 14.280 ( 2.163 1.249 -3.509) 4.307 14.637 ( -1.328 -0.767 9.884) 10.002 14.728 ( -3.057 -1.765 6.370) 7.282 14.730 ( -1.855 -1.071 -0.612) 2.227 15.033 ( -1.439 -0.831 -10.600) 10.729 15.275 ( -1.859 -1.073 -5.656) 6.050 15.381 ( 0.847 0.489 -4.699) 4.799 15.526 ( -5.832 -3.367 5.576) 8.743 15.697 ( 3.704 2.139 8.003) 9.075 16.099 ( -17.905 -10.337 7.591) 22.024 16.667 ( 3.795 2.191 -12.126) 12.893 16.731 ( 9.767 5.639 11.348) 15.999 16.751 ( 8.177 4.721 -10.389) 14.039 16.939 ( 0.607 0.351 11.331) 11.352 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.096 ( 5.129 2.961 26.685) 27.334 2.145 ( 5.358 3.093 23.205) 24.015 2.241 ( -18.974 -10.954 -2.869) 22.096 2.503 ( -19.827 -11.447 -11.223) 25.497 3.241 ( 4.946 2.855 -0.447) 5.728 3.411 ( 7.405 4.275 1.559) 8.692 3.473 ( -0.316 -0.182 -1.998) 2.031 3.491 ( 2.055 1.187 -3.590) 4.304 3.634 ( 0.921 0.532 -6.891) 6.973 3.681 ( 1.237 0.714 3.972) 4.222 3.887 ( -6.188 -3.573 -3.064) 7.775 3.888 ( -4.911 -2.835 -5.779) 8.097 3.971 ( -3.126 -1.805 -15.383) 15.801 3.994 ( 13.370 7.719 25.732) 30.007 4.112 ( -1.664 -0.961 -1.274) 2.305 4.195 ( 1.056 0.610 5.592) 5.723 4.433 ( -1.735 -1.002 4.520) 4.944 4.434 ( -8.983 -5.186 -0.218) 10.375 4.652 ( -5.878 -3.394 0.981) 6.858 4.879 ( -1.602 -0.925 8.300) 8.504 4.978 ( 1.928 1.113 9.446) 9.705 5.015 ( -0.059 -0.034 -2.537) 2.538 5.183 ( 7.147 4.126 -1.257) 8.347 5.311 ( 6.314 3.645 3.364) 8.029 5.456 ( 8.458 4.883 -8.629) 13.033 5.456 ( 8.725 5.037 -0.820) 10.108 5.697 ( -5.503 -3.177 -6.163) 8.853 5.800 ( -1.760 -1.016 -1.335) 2.432 5.857 ( 1.672 0.965 -7.043) 7.303 6.080 ( 7.566 4.369 12.312) 15.097 6.990 ( 2.954 1.706 -4.709) 5.815 7.265 ( -8.152 -4.706 -15.977) 18.543 7.428 ( 1.641 0.948 -19.553) 19.645 7.729 ( 1.922 1.110 -2.592) 3.412 7.903 ( 5.248 3.030 4.340) 7.454 8.036 ( -10.773 -6.220 1.622) 12.545 8.700 ( -2.913 -1.682 3.884) 5.138 8.840 ( -0.463 -0.267 6.027) 6.051 9.458 ( 3.768 2.176 -3.346) 5.489 9.846 ( 4.295 2.480 2.840) 5.715 9.994 ( -2.845 -1.642 -3.633) 4.897 10.096 ( -3.533 -2.040 0.526) 4.113 11.255 ( 0.107 0.062 -1.995) 1.999 11.279 ( -1.431 -0.826 -4.627) 4.913 11.422 ( -0.398 -0.230 -0.257) 0.527 11.578 ( -3.685 -2.128 -2.286) 4.831 11.663 ( 1.296 0.748 4.240) 4.496 11.668 ( -1.893 -1.093 -10.207) 10.438 11.805 ( 1.987 1.147 9.947) 10.208 11.839 ( 1.913 1.104 5.918) 6.317 12.203 ( 3.003 1.734 4.500) 5.681 12.704 ( -4.670 -2.696 -3.898) 6.654 14.277 ( 0.486 0.281 -2.260) 2.328 14.607 ( -5.684 -3.282 -5.446) 8.529 14.682 ( -3.223 -1.861 8.208) 9.012 14.838 ( 0.559 0.323 9.219) 9.242 14.978 ( 2.958 1.708 -2.404) 4.177 15.209 ( 0.851 0.491 -2.743) 2.914 15.334 ( -0.516 -0.298 -4.088) 4.131 15.478 ( -6.470 -3.736 7.004) 10.241 15.881 ( 2.520 1.455 10.759) 11.146 15.892 ( -11.233 -6.485 4.981) 13.894 16.504 ( 0.127 0.073 -15.139) 15.140 16.748 ( 3.823 2.207 -12.053) 12.836 16.996 ( 3.044 1.757 8.653) 9.339 17.110 ( 5.856 3.381 7.444) 10.056 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.780 ( -22.328 -12.891 -2.626) 25.916 1.946 ( -22.401 -12.933 -8.673) 27.281 2.497 ( 4.768 2.753 19.277) 20.048 2.545 ( 5.912 3.413 20.393) 21.505 3.045 ( -21.021 -12.137 -7.083) 25.286 3.404 ( -2.256 -1.302 -3.247) 4.162 3.425 ( -0.463 -0.267 -5.980) 6.004 3.575 ( 0.618 0.357 -4.464) 4.520 3.612 ( -9.141 -5.277 -7.319) 12.844 3.613 ( 10.631 6.138 -2.441) 12.516 3.781 ( 0.062 0.036 -10.512) 10.512 3.799 ( 3.564 2.058 5.904) 7.196 3.838 ( 2.288 1.321 -2.461) 3.610 4.051 ( -4.262 -2.460 -1.110) 5.045 4.240 ( -4.917 -2.839 1.037) 5.772 4.245 ( -2.463 -1.422 1.680) 3.304 4.370 ( 4.066 2.348 6.088) 7.688 4.640 ( -4.015 -2.318 8.106) 9.338 4.659 ( 8.569 4.947 15.606) 18.479 4.953 ( 0.209 0.121 5.687) 5.693 5.022 ( -1.283 -0.741 1.458) 2.079 5.026 ( 2.950 1.703 1.074) 3.571 5.395 ( 6.815 3.934 6.505) 10.210 5.407 ( -0.683 -0.395 -9.020) 9.054 5.494 ( 2.947 1.701 -1.646) 3.780 5.557 ( 2.202 1.272 -3.239) 4.118 5.620 ( 9.960 5.750 -1.089) 11.552 5.779 ( 1.964 1.134 2.085) 3.080 5.872 ( 4.446 2.567 -1.187) 5.269 6.429 ( 7.729 4.462 17.722) 19.842 6.919 ( -6.237 -3.601 -14.897) 16.547 6.960 ( 3.133 1.809 -10.166) 10.790 7.220 ( 1.720 0.993 -16.967) 17.083 7.696 ( -0.220 -0.127 -4.789) 4.796 7.861 ( -7.957 -4.594 -0.271) 9.192 8.078 ( 7.867 4.542 2.472) 9.414 8.713 ( -5.976 -3.450 13.247) 14.936 8.906 ( 1.936 1.118 0.445) 2.279 9.484 ( 7.243 4.182 -10.255) 13.233 9.860 ( -6.809 -3.931 1.877) 8.083 9.888 ( -3.803 -2.196 -1.992) 4.822 10.087 ( 2.270 1.310 2.601) 3.692 11.170 ( -1.326 -0.766 -9.310) 9.435 11.195 ( -1.810 -1.045 -3.110) 3.746 11.425 ( -0.233 -0.135 2.474) 2.489 11.488 ( -3.693 -2.132 0.332) 4.277 11.558 ( 0.384 0.222 -5.104) 5.123 11.715 ( -0.378 -0.218 2.913) 2.945 11.918 ( -0.383 -0.221 2.152) 2.197 11.982 ( 3.926 2.267 8.267) 9.428 12.250 ( -0.357 -0.206 -1.295) 1.359 12.594 ( -4.127 -2.383 -0.486) 4.790 14.202 ( -6.414 -3.703 -1.494) 7.556 14.460 ( -2.480 -1.432 -2.762) 3.979 14.727 ( -2.652 -1.531 6.443) 7.133 14.899 ( -3.801 -2.194 4.113) 6.014 15.009 ( 2.846 1.643 -2.566) 4.169 15.250 ( 3.954 2.283 1.087) 4.693 15.271 ( -0.999 -0.576 -2.105) 2.400 15.479 ( -2.018 -1.165 6.846) 7.232 15.794 ( -5.332 -3.079 5.349) 8.156 16.050 ( -0.250 -0.145 11.835) 11.839 16.313 ( -0.470 -0.271 -13.731) 13.741 16.603 ( -1.653 -0.954 -13.405) 13.540 17.104 ( 0.451 0.260 4.631) 4.660 17.319 ( 6.805 3.929 4.250) 8.933 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.332 ( -23.186 -13.387 3.825) 27.045 1.454 ( -23.728 -13.699 4.008) 27.690 2.390 ( -34.199 -19.745 -3.292) 39.626 2.751 ( 1.605 0.926 8.397) 8.599 2.880 ( 3.930 2.269 15.165) 15.830 3.241 ( -4.088 -2.360 -11.510) 12.440 3.340 ( 0.668 0.385 -3.063) 3.158 3.464 ( -2.561 -1.479 1.750) 3.436 3.532 ( -1.987 -1.147 0.064) 2.295 3.620 ( -4.380 -2.529 -6.286) 8.068 3.758 ( 7.400 4.272 -3.649) 9.291 3.846 ( 1.677 0.968 -0.275) 1.956 3.993 ( 7.941 4.585 5.679) 10.785 4.017 ( -0.658 -0.380 -0.544) 0.935 4.201 ( -1.840 -1.062 -0.295) 2.145 4.227 ( 3.351 1.935 -3.318) 5.098 4.402 ( -1.414 -0.816 -2.977) 3.395 4.665 ( -6.112 -3.529 11.389) 13.398 4.910 ( -0.491 -0.283 3.962) 4.003 5.007 ( 3.720 2.148 2.518) 4.979 5.103 ( -0.574 -0.332 11.760) 11.778 5.106 ( -4.569 -2.638 -1.981) 5.636 5.229 ( 3.592 2.074 -2.613) 4.902 5.380 ( 0.720 0.416 -10.325) 10.358 5.600 ( 7.389 4.266 -1.316) 8.633 5.646 ( 2.294 1.324 1.756) 3.178 5.832 ( 2.852 1.647 -1.748) 3.729 5.879 ( 14.737 8.509 -0.089) 17.017 6.001 ( 6.429 3.712 0.389) 7.434 6.696 ( -2.765 -1.596 -3.650) 4.849 6.755 ( 8.083 4.667 -23.992) 25.744 6.869 ( -0.603 -0.348 21.364) 21.375 7.110 ( 2.330 1.345 -3.937) 4.768 7.624 ( -2.229 -1.287 -1.740) 3.107 7.729 ( -5.238 -3.024 0.571) 6.075 8.263 ( 7.761 4.481 2.292) 9.250 8.815 ( -2.622 -1.514 16.025) 16.308 8.882 ( 2.438 1.407 -12.325) 12.642 9.453 ( 3.498 2.020 -13.099) 13.707 9.719 ( -10.354 -5.978 5.536) 13.175 9.824 ( -0.499 -0.288 0.273) 0.638 10.197 ( 3.203 1.849 4.311) 5.680 11.021 ( -1.712 -0.988 -7.775) 8.023 11.141 ( -1.888 -1.090 0.393) 2.216 11.442 ( -2.982 -1.722 2.512) 4.262 11.465 ( 2.110 1.218 0.770) 2.555 11.528 ( -0.475 -0.274 -0.026) 0.549 11.726 ( -1.917 -1.107 2.456) 3.306 11.886 ( -2.474 -1.428 -1.421) 3.191 12.130 ( 3.394 1.959 -3.751) 5.424 12.206 ( -1.488 -0.859 7.178) 7.380 12.494 ( -5.307 -3.064 -2.192) 6.508 14.028 ( -8.938 -5.161 0.465) 10.332 14.420 ( -2.226 -1.285 2.018) 3.268 14.684 ( -7.223 -4.170 1.232) 8.431 14.852 ( -3.666 -2.116 2.764) 5.055 15.035 ( 3.847 2.221 -3.133) 5.436 15.262 ( 3.267 1.886 -2.566) 4.563 15.358 ( 4.044 2.335 2.608) 5.348 15.553 ( 0.926 0.535 5.654) 5.754 15.785 ( -0.509 -0.294 -1.384) 1.503 16.161 ( -3.457 -1.996 11.121) 11.815 16.182 ( -0.818 -0.472 -2.781) 2.937 16.369 ( -5.278 -3.047 -11.019) 12.592 17.140 ( -0.318 -0.183 0.645) 0.742 17.467 ( 5.616 3.242 -0.728) 6.525 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.016 ( -20.504 -11.838 16.243) 28.712 1.113 ( -24.033 -13.875 13.094) 30.685 1.784 ( -34.476 -19.904 24.812) 46.908 2.818 ( -0.207 -0.120 1.472) 1.491 2.896 ( -5.018 -2.897 -6.029) 8.362 3.246 ( 4.785 2.763 6.538) 8.560 3.340 ( 2.323 1.341 -2.125) 3.422 3.462 ( -1.310 -0.756 -4.564) 4.808 3.481 ( 0.933 0.539 3.025) 3.211 3.571 ( -0.686 -0.396 4.949) 5.013 3.803 ( 1.651 0.953 -3.550) 4.029 3.861 ( -2.134 -1.232 -1.323) 2.797 3.996 ( 0.290 0.167 4.141) 4.155 4.172 ( 2.067 1.194 -0.081) 2.388 4.213 ( 4.416 2.549 0.412) 5.116 4.280 ( 6.754 3.899 -4.362) 8.935 4.337 ( 1.625 0.938 -0.646) 1.985 4.681 ( -8.227 -4.750 12.346) 15.578 4.881 ( -1.003 -0.579 -2.539) 2.791 4.887 ( -5.389 -3.111 -7.837) 10.007 5.026 ( -2.366 -1.366 -4.396) 5.175 5.104 ( -5.430 -3.135 -0.747) 6.314 5.347 ( 2.633 1.520 0.638) 3.106 5.417 ( 5.221 3.014 3.186) 6.819 5.576 ( -2.270 -1.311 -9.605) 9.956 5.736 ( 8.594 4.962 -5.092) 11.153 5.880 ( 3.968 2.291 -2.349) 5.148 6.049 ( 4.124 2.381 -7.834) 9.168 6.127 ( 11.244 6.492 -6.209) 14.392 6.211 ( -11.641 -6.721 -39.504) 41.729 6.732 ( -0.172 -0.100 10.379) 10.381 7.184 ( 3.699 2.135 8.564) 9.570 7.392 ( 12.469 7.199 24.193) 28.154 7.583 ( -2.920 -1.686 3.498) 4.859 7.689 ( -2.602 -1.502 7.227) 7.827 8.441 ( 6.314 3.645 4.255) 8.442 8.702 ( 2.933 1.693 -21.864) 22.124 9.002 ( 1.734 1.001 14.108) 14.249 9.268 ( -4.775 -2.757 -13.271) 14.371 9.621 ( -9.042 -5.220 8.344) 13.365 9.892 ( 5.709 3.296 1.114) 6.686 10.261 ( -1.146 -0.661 -0.506) 1.416 10.945 ( 0.940 0.542 -1.027) 1.494 11.134 ( -2.414 -1.394 5.296) 5.985 11.431 ( -1.415 -0.817 2.442) 2.938 11.509 ( 1.443 0.833 -1.933) 2.552 11.549 ( 0.567 0.327 3.836) 3.891 11.700 ( -3.173 -1.832 1.192) 3.853 11.816 ( -3.522 -2.033 0.338) 4.081 12.118 ( 2.840 1.640 0.353) 3.299 12.323 ( -5.372 -3.101 -7.154) 9.468 12.437 ( 8.370 4.833 20.616) 22.769 13.943 ( -3.725 -2.151 11.181) 11.980 14.410 ( -3.411 -1.969 5.356) 6.648 14.530 ( -6.760 -3.903 -2.095) 8.082 14.815 ( -3.538 -2.043 2.201) 4.641 15.090 ( 5.764 3.328 -2.617) 7.152 15.322 ( 6.376 3.681 -4.076) 8.415 15.459 ( 2.291 1.323 3.217) 4.165 15.651 ( 1.618 0.934 -1.630) 2.479 15.696 ( 2.132 1.231 -6.398) 6.855 16.052 ( -5.479 -3.163 -9.470) 11.389 16.197 ( -6.015 -3.473 9.566) 11.821 16.332 ( -0.720 -0.416 15.471) 15.494 17.104 ( -1.138 -0.657 -4.002) 4.213 17.471 ( 0.263 0.152 -11.889) 11.893 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.006 ( 0.000 -0.134 28.811) 28.811 2.096 ( 0.000 5.371 28.357) 28.861 2.651 ( 0.000 -10.625 0.166) 10.626 2.936 ( -0.000 3.671 5.216) 6.378 3.016 ( 0.000 -6.711 -18.410) 19.595 3.260 ( -0.000 0.890 -1.452) 1.703 3.323 ( 0.000 -1.885 2.480) 3.116 3.528 ( -0.000 8.296 -4.732) 9.551 3.605 ( 0.000 -5.329 -0.950) 5.413 3.687 ( -0.000 1.028 -0.765) 1.281 3.736 ( -0.000 11.202 33.179) 35.019 3.946 ( -0.000 2.179 5.245) 5.680 3.965 ( -0.000 -1.450 -9.337) 9.449 4.048 ( 0.000 -5.132 -5.989) 7.887 4.176 ( -0.000 0.438 -7.180) 7.193 4.316 ( 0.000 -1.442 2.316) 2.728 4.379 ( 0.000 -6.086 -4.023) 7.296 4.512 ( 0.000 -2.368 1.091) 2.607 4.853 ( 0.000 -1.017 -2.334) 2.546 4.922 ( -0.000 3.643 5.071) 6.243 4.944 ( 0.000 0.651 20.785) 20.795 5.018 ( 0.000 -2.718 2.103) 3.436 5.119 ( -0.000 1.091 -7.197) 7.279 5.177 ( -0.000 2.541 -3.262) 4.135 5.242 ( -0.000 8.487 5.968) 10.375 5.320 ( -0.000 7.227 -8.683) 11.297 5.783 ( -0.000 -1.549 -6.705) 6.882 5.818 ( 0.000 -1.757 -3.991) 4.361 5.866 ( -0.000 0.854 -2.692) 2.825 5.878 ( 0.000 0.513 1.817) 1.888 6.947 ( -0.000 0.662 -3.154) 3.223 7.388 ( -0.000 -3.069 -17.200) 17.472 7.469 ( -0.000 -3.699 -19.023) 19.379 7.583 ( -0.000 8.784 -8.629) 12.313 7.891 ( 0.000 -3.515 11.819) 12.331 8.273 ( 0.000 -12.275 1.526) 12.370 8.642 ( -0.000 5.378 -1.307) 5.535 8.869 ( 0.000 1.231 4.814) 4.969 9.439 ( 0.000 -8.746 0.786) 8.781 9.752 ( -0.000 9.397 3.647) 10.080 10.017 ( 0.000 -6.044 -2.363) 6.489 10.168 ( -0.000 4.026 -1.368) 4.252 11.205 ( 0.000 -4.836 -5.825) 7.571 11.341 ( -0.000 5.936 -5.567) 8.137 11.434 ( 0.000 -6.529 5.472) 8.518 11.631 ( -0.000 2.824 3.865) 4.787 11.654 ( 0.000 -0.493 0.418) 0.646 11.707 ( -0.000 -0.814 -9.028) 9.065 11.790 ( 0.000 0.628 4.435) 4.480 11.790 ( 0.000 2.351 7.496) 7.856 12.154 ( 0.000 1.754 9.736) 9.893 12.771 ( -0.000 -2.276 -8.039) 8.355 14.259 ( -0.000 3.293 -0.893) 3.412 14.701 ( 0.000 -5.316 4.804) 7.165 14.776 ( 0.000 -1.598 -1.825) 2.426 14.814 ( 0.000 2.931 9.320) 9.770 14.935 ( -0.000 1.650 -4.330) 4.634 15.163 ( 0.000 -7.493 -3.117) 8.115 15.355 ( -0.000 5.338 -5.556) 7.705 15.633 ( 0.000 -4.814 7.503) 8.914 15.797 ( 0.000 3.124 10.505) 10.959 16.333 ( 0.000 -3.419 -4.761) 5.862 16.379 ( 0.000 -14.513 6.293) 15.819 16.537 ( -0.000 2.182 -14.101) 14.269 16.930 ( -0.000 16.860 4.046) 17.339 17.048 ( 0.000 -0.065 6.627) 6.627 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.349 ( -12.131 -10.311 2.564) 16.126 2.368 ( 2.539 -0.245 24.639) 24.770 2.503 ( -6.320 -2.278 10.034) 12.075 2.612 ( -16.908 -0.795 3.233) 17.233 3.157 ( 11.626 0.664 1.516) 11.743 3.319 ( 6.652 -1.840 0.910) 6.962 3.383 ( 2.580 2.913 -0.562) 3.931 3.494 ( -0.351 -3.495 -1.656) 3.884 3.531 ( 1.273 0.627 -7.248) 7.385 3.675 ( 1.436 -1.237 -5.184) 5.520 3.787 ( -4.222 -4.559 -7.437) 9.691 3.836 ( -1.257 -1.241 -7.027) 7.245 3.985 ( -10.256 3.117 -3.504) 11.278 4.147 ( -3.542 -3.063 2.909) 5.513 4.189 ( 4.190 2.879 4.869) 7.040 4.316 ( 1.564 6.526 19.454) 20.579 4.417 ( 4.825 -2.395 1.978) 5.739 4.512 ( -1.709 -4.017 3.699) 5.722 4.731 ( -5.814 -2.156 -1.423) 6.362 4.982 ( -1.830 0.937 1.429) 2.504 5.013 ( -1.048 5.998 -1.911) 6.382 5.051 ( -2.164 0.247 3.100) 3.788 5.184 ( 3.946 -0.093 5.677) 6.915 5.260 ( 5.909 4.456 -2.209) 7.723 5.329 ( 6.125 3.292 2.549) 7.406 5.387 ( 4.681 8.001 -1.006) 9.324 5.699 ( -4.712 -2.260 -4.289) 6.760 5.729 ( 3.486 0.846 -5.762) 6.788 5.808 ( -3.632 0.793 -0.365) 3.735 6.080 ( 13.187 3.971 6.316) 15.151 6.913 ( 0.665 0.382 -3.671) 3.750 7.095 ( -3.976 -4.537 -18.069) 19.049 7.199 ( -0.890 -1.666 -15.323) 15.439 7.607 ( 4.846 9.709 -8.061) 13.518 7.978 ( -0.291 -4.957 8.227) 9.609 8.127 ( -7.999 -7.795 0.425) 11.177 8.694 ( 4.937 -1.984 0.249) 5.327 8.946 ( -1.687 6.132 3.695) 7.356 9.354 ( 0.888 -8.726 -2.168) 9.035 9.888 ( 1.622 7.181 3.584) 8.188 9.932 ( -0.297 -6.034 -1.987) 6.360 10.161 ( -3.157 3.849 -1.314) 5.149 11.089 ( 2.137 -6.314 -7.213) 9.822 11.308 ( -1.805 7.079 -6.165) 9.559 11.419 ( 0.200 -5.641 0.364) 5.657 11.573 ( -2.285 -2.699 -2.244) 4.189 11.607 ( -1.793 -0.356 -1.042) 2.105 11.721 ( -0.016 4.349 2.062) 4.813 11.907 ( 0.401 0.333 8.297) 8.313 11.921 ( 0.896 1.694 7.154) 7.406 12.261 ( -0.176 0.451 4.780) 4.804 12.656 ( -0.561 -1.353 -6.093) 6.266 14.296 ( -0.569 3.085 2.233) 3.851 14.628 ( -7.426 -4.336 -1.502) 8.730 14.754 ( 0.943 -3.508 4.192) 5.546 14.948 ( 0.284 2.626 3.357) 4.272 14.963 ( 0.481 3.104 4.364) 5.377 15.105 ( 4.495 -5.011 -2.049) 7.037 15.323 ( -1.467 4.699 -4.543) 6.699 15.636 ( -6.243 -5.064 8.062) 11.385 15.996 ( 3.261 1.454 11.927) 12.450 16.082 ( -13.567 -6.908 3.278) 15.574 16.320 ( -0.012 -1.014 -11.821) 11.864 16.504 ( 9.286 -4.487 -7.929) 13.009 17.093 ( 0.034 4.972 2.990) 5.802 17.137 ( 3.917 6.721 2.331) 8.121 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.986 ( -20.541 -13.557 3.043) 24.799 2.163 ( -22.444 -6.583 1.682) 23.450 2.670 ( 2.493 -0.841 16.155) 16.368 2.859 ( -2.760 6.622 22.427) 23.547 3.176 ( -6.645 -6.055 -3.825) 9.770 3.285 ( -4.058 -6.405 -10.540) 12.984 3.378 ( -3.345 -5.261 -4.135) 7.481 3.426 ( 8.687 -5.570 -1.408) 10.416 3.547 ( 0.728 1.578 -3.663) 4.055 3.574 ( 1.238 3.487 1.017) 3.838 3.730 ( 4.054 0.549 -0.209) 4.096 3.756 ( -2.026 1.939 -4.246) 5.089 3.891 ( -1.043 4.896 3.007) 5.840 4.060 ( -4.846 -4.394 -1.237) 6.658 4.250 ( -2.230 -4.216 -1.448) 4.985 4.317 ( -8.509 -3.114 -1.749) 9.228 4.413 ( 0.317 1.087 1.994) 2.293 4.755 ( 3.272 -0.540 8.664) 9.277 4.773 ( 6.701 6.390 10.319) 13.864 4.975 ( -0.998 1.830 -2.377) 3.161 5.036 ( 1.852 2.805 1.758) 3.793 5.098 ( -1.276 3.404 6.389) 7.351 5.248 ( 3.533 -2.925 -5.145) 6.892 5.334 ( 6.857 2.112 -5.581) 9.090 5.437 ( -0.547 -0.148 -3.398) 3.445 5.487 ( 7.208 4.167 -1.317) 8.429 5.624 ( -0.463 4.660 2.481) 5.299 5.751 ( 5.092 1.963 -4.069) 6.807 5.814 ( 2.507 4.140 -0.606) 4.878 6.385 ( 15.398 4.421 -2.685) 16.244 6.819 ( -4.709 -2.137 -7.771) 9.335 6.891 ( -0.139 -0.129 2.020) 2.029 7.051 ( 1.249 -0.592 -5.966) 6.124 7.655 ( 0.833 6.246 -2.125) 6.650 7.903 ( -5.879 -5.141 -3.673) 8.630 8.092 ( 1.983 -1.158 6.796) 7.173 8.730 ( 4.143 -6.258 -1.127) 7.590 8.984 ( -1.136 8.823 -5.158) 10.283 9.302 ( 1.837 -5.865 1.750) 6.390 9.848 ( -1.074 -6.554 -0.483) 6.659 9.987 ( -3.210 2.624 3.365) 5.340 10.139 ( -1.532 5.045 0.772) 5.329 10.987 ( 2.390 -6.284 -5.321) 8.574 11.250 ( -3.470 5.973 -5.077) 8.573 11.387 ( 2.516 -1.351 -2.821) 4.014 11.516 ( -2.599 -3.290 2.969) 5.138 11.595 ( -2.550 0.582 2.863) 3.878 11.769 ( -0.839 2.622 1.717) 3.245 11.953 ( -2.143 -1.760 1.984) 3.410 12.026 ( 2.250 1.638 3.147) 4.201 12.276 ( -1.962 -0.688 1.478) 2.551 12.582 ( -0.506 -0.631 -3.986) 4.067 14.303 ( -7.410 -0.717 3.278) 8.135 14.491 ( -4.283 -2.959 2.311) 5.696 14.795 ( 0.503 -2.140 3.304) 3.969 14.971 ( 0.107 0.685 -1.294) 1.468 14.994 ( -4.527 -0.694 2.410) 5.176 15.162 ( 6.476 -0.744 -0.674) 6.553 15.291 ( -1.071 4.555 -2.412) 5.264 15.597 ( -5.235 -5.191 7.274) 10.357 15.897 ( -8.001 -4.393 -1.338) 9.225 16.162 ( 1.971 -2.310 3.501) 4.634 16.232 ( -0.701 1.555 4.150) 4.487 16.441 ( 1.661 -2.600 -8.089) 8.658 17.133 ( 0.881 1.465 -0.398) 1.755 17.284 ( 5.525 5.983 -0.739) 8.178 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.648 ( -21.958 -11.571 10.815) 27.074 1.849 ( -24.798 -7.304 11.673) 28.365 2.789 ( 1.523 -5.532 2.478) 6.250 2.805 ( -29.228 -6.596 6.665) 30.695 3.005 ( -1.774 -7.779 -12.168) 14.550 3.161 ( -0.116 3.228 14.953) 15.298 3.281 ( 1.431 -3.931 1.730) 4.527 3.472 ( 0.630 -0.359 -0.356) 0.808 3.548 ( -0.156 -0.169 0.101) 0.251 3.641 ( 3.194 6.268 -3.217) 7.735 3.716 ( -3.831 5.691 2.052) 7.161 3.866 ( -1.089 0.315 3.913) 4.074 3.934 ( 6.167 -2.300 -0.724) 6.622 4.007 ( 2.292 0.623 2.465) 3.423 4.119 ( 0.727 -3.057 -5.199) 6.075 4.227 ( -2.679 -0.913 -0.438) 2.863 4.400 ( -2.353 0.691 -3.426) 4.214 4.812 ( 1.566 -6.435 0.644) 6.654 4.929 ( -3.921 -0.245 1.473) 4.196 5.009 ( 3.486 2.395 3.649) 5.586 5.060 ( -3.429 -3.624 -6.954) 8.559 5.171 ( 5.392 1.348 -6.736) 8.733 5.247 ( -2.000 -5.026 3.085) 6.227 5.282 ( 3.348 7.900 8.111) 11.807 5.483 ( 7.159 3.544 -3.016) 8.539 5.592 ( 1.966 1.791 -8.156) 8.579 5.717 ( 10.914 3.975 -0.617) 11.631 5.803 ( 2.099 7.247 -2.868) 8.072 5.867 ( 7.435 2.565 -7.406) 10.803 6.364 ( 2.881 1.089 -25.596) 25.781 6.771 ( -2.681 1.218 8.313) 8.819 7.077 ( 7.863 0.257 12.469) 14.744 7.088 ( 2.817 2.925 9.520) 10.350 7.689 ( -3.591 2.446 5.268) 6.829 7.765 ( -2.473 -2.212 -1.884) 3.815 8.234 ( 6.593 1.301 5.062) 8.413 8.631 ( 0.206 -5.944 -12.440) 13.788 8.971 ( 4.609 4.835 -8.114) 10.510 9.337 ( -2.405 0.870 5.573) 6.132 9.788 ( 0.347 -4.961 0.696) 5.022 9.928 ( -9.497 -0.158 3.802) 10.231 10.220 ( 2.659 1.894 2.278) 3.981 10.930 ( 0.846 -1.971 -1.256) 2.486 11.206 ( -2.403 3.862 -0.831) 4.624 11.402 ( 3.665 1.111 -2.183) 4.408 11.503 ( -2.587 -2.989 4.781) 6.204 11.602 ( -2.507 -0.439 3.871) 4.633 11.782 ( -1.899 0.198 1.424) 2.382 11.899 ( -2.918 -1.371 -0.941) 3.359 12.065 ( 1.794 0.879 -3.975) 4.448 12.298 ( 1.329 -0.730 6.989) 7.152 12.490 ( -3.876 -0.548 -5.803) 7.000 14.178 ( -10.760 -3.015 4.934) 12.216 14.500 ( -2.192 -2.062 6.737) 7.378 14.758 ( -5.691 -3.308 -1.707) 6.800 14.936 ( -2.992 -1.977 0.681) 3.650 14.960 ( 0.535 0.197 0.255) 0.625 15.190 ( 2.469 4.219 -5.774) 7.566 15.352 ( 4.297 1.240 2.944) 5.354 15.587 ( 0.079 -5.932 3.329) 6.803 15.719 ( -4.125 -1.152 -7.545) 8.676 16.146 ( -0.766 -4.643 -6.409) 7.951 16.307 ( -0.110 -1.123 9.756) 9.822 16.419 ( -4.001 4.026 8.181) 9.957 17.130 ( -0.130 0.489 -2.865) 2.909 17.366 ( 5.323 3.319 -5.672) 8.457 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.443 ( -19.236 -8.923 18.504) 28.143 1.567 ( -25.663 -6.408 13.558) 29.724 2.564 ( -28.116 -2.716 31.908) 42.614 2.713 ( 2.490 -11.178 -9.861) 15.112 2.811 ( 4.223 -6.678 -3.892) 8.808 3.283 ( -2.355 0.571 0.649) 2.509 3.379 ( -0.090 3.499 10.156) 10.742 3.459 ( -2.906 5.174 -3.183) 6.734 3.527 ( -1.926 0.149 3.918) 4.368 3.678 ( -1.631 3.490 0.553) 3.892 3.766 ( -0.309 4.023 1.804) 4.420 3.843 ( -0.984 -0.640 -2.175) 2.472 3.998 ( 5.472 -2.825 -2.901) 6.808 4.082 ( 9.402 -2.045 1.641) 9.760 4.171 ( 1.012 1.682 1.804) 2.667 4.225 ( 3.247 3.213 1.605) 4.842 4.326 ( -0.247 0.400 -1.977) 2.032 4.692 ( 1.244 -7.811 -9.642) 12.471 4.843 ( -1.196 -2.818 -11.761) 12.153 4.935 ( -5.395 -5.747 4.295) 8.977 4.976 ( -4.023 -0.260 -3.808) 5.545 5.086 ( -0.653 -4.688 -0.654) 4.778 5.341 ( 0.275 2.191 1.576) 2.713 5.415 ( -1.037 -1.007 -10.016) 10.119 5.513 ( 1.790 4.263 10.046) 11.059 5.587 ( 3.664 3.958 -8.741) 10.271 5.800 ( 2.341 5.056 -5.371) 7.738 5.884 ( 4.797 1.025 -9.101) 10.339 5.944 ( 10.272 4.354 -3.282) 11.630 5.986 ( -5.254 0.729 -19.250) 19.968 6.888 ( -1.725 1.842 10.256) 10.562 7.278 ( 4.332 2.164 11.821) 12.774 7.418 ( 11.814 2.259 7.220) 14.029 7.731 ( -5.231 1.781 8.876) 10.456 7.768 ( 1.893 -1.152 4.826) 5.310 8.358 ( 1.183 -4.548 -20.446) 20.979 8.431 ( 7.079 2.355 6.002) 9.575 8.980 ( 7.514 0.194 -10.609) 13.001 9.338 ( -9.699 4.565 5.687) 12.134 9.802 ( -2.324 -1.148 3.369) 4.251 9.864 ( -1.544 -0.346 4.353) 4.632 10.247 ( 0.198 -3.640 -0.608) 3.695 10.964 ( 0.872 3.801 3.760) 5.417 11.234 ( -0.149 1.389 4.875) 5.071 11.434 ( 2.205 0.967 -2.067) 3.174 11.504 ( -2.891 -1.476 4.274) 5.367 11.611 ( -1.706 -1.826 3.844) 4.585 11.746 ( -3.635 -2.607 0.933) 4.569 11.854 ( -1.059 0.901 -0.687) 1.551 12.023 ( 3.077 -1.256 -7.538) 8.238 12.307 ( -7.487 1.014 -7.927) 10.951 12.521 ( 10.983 0.695 12.037) 16.309 14.144 ( -4.113 -0.618 12.686) 13.350 14.534 ( -3.491 -2.770 8.192) 9.326 14.578 ( -7.929 -3.037 -3.757) 9.285 14.859 ( -2.549 -4.577 -1.043) 5.342 15.018 ( 3.560 3.345 0.333) 4.896 15.212 ( 4.312 6.817 -6.619) 10.435 15.442 ( 3.258 -3.853 0.211) 5.050 15.532 ( 3.311 -4.183 -4.010) 6.674 15.646 ( -0.800 -1.028 1.459) 1.956 15.967 ( -2.179 -5.471 -6.958) 9.116 16.430 ( -4.703 4.532 9.934) 11.889 16.557 ( -1.055 3.764 14.326) 14.849 17.053 ( -2.325 -0.936 -6.232) 6.717 17.327 ( 0.336 0.140 -10.614) 10.620 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.368 ( 0.000 -12.659 2.441) 12.893 2.582 ( 0.000 -6.576 2.753) 7.129 2.631 ( 0.000 -0.776 19.147) 19.163 2.985 ( 0.000 5.859 22.150) 22.912 3.030 ( 0.000 -0.804 -0.399) 0.898 3.251 ( 0.000 -8.000 -1.048) 8.068 3.356 ( 0.000 -3.904 0.443) 3.929 3.390 ( 0.000 -6.299 -14.329) 15.652 3.436 ( -0.000 2.177 -0.512) 2.236 3.567 ( -0.000 0.583 -4.243) 4.283 3.761 ( -0.000 -0.096 -3.325) 3.326 3.804 ( -0.000 5.325 -0.080) 5.325 4.079 ( -0.000 1.160 -3.967) 4.133 4.135 ( 0.000 -8.656 0.208) 8.658 4.213 ( -0.000 4.732 3.148) 5.683 4.335 ( 0.000 -1.931 -3.148) 3.693 4.540 ( 0.000 -5.765 7.891) 9.773 4.635 ( -0.000 10.345 14.481) 17.797 4.713 ( 0.000 -3.029 -3.182) 4.393 5.003 ( -0.000 0.541 -2.015) 2.086 5.020 ( -0.000 1.440 -0.853) 1.674 5.149 ( -0.000 6.442 4.563) 7.894 5.186 ( -0.000 5.277 -3.896) 6.559 5.219 ( 0.000 -2.512 -5.115) 5.699 5.309 ( -0.000 8.074 0.944) 8.129 5.463 ( -0.000 5.127 3.986) 6.494 5.614 ( 0.000 -5.604 -7.181) 9.109 5.668 ( -0.000 0.904 -0.814) 1.216 5.914 ( -0.000 1.618 -2.932) 3.349 6.000 ( -0.000 6.979 1.270) 7.094 6.890 ( 0.000 0.042 0.248) 0.251 6.900 ( -0.000 -2.112 -10.307) 10.521 7.041 ( -0.000 -1.938 -6.378) 6.666 7.616 ( -0.000 13.116 -1.265) 13.177 7.978 ( 0.000 -7.175 -0.695) 7.208 8.144 ( 0.000 -8.147 3.944) 9.052 8.614 ( -0.000 0.268 -3.676) 3.686 8.970 ( -0.000 6.278 -12.902) 14.349 9.321 ( 0.000 -10.945 13.684) 17.522 9.865 ( 0.000 -5.745 -1.035) 5.837 9.984 ( -0.000 6.677 2.931) 7.292 10.206 ( -0.000 4.460 -0.898) 4.549 10.943 ( 0.000 -5.239 -4.716) 7.048 11.304 ( -0.000 6.203 -4.667) 7.762 11.341 ( 0.000 -3.436 -4.539) 5.693 11.579 ( -0.000 0.254 -0.012) 0.255 11.625 ( 0.000 -2.829 4.406) 5.236 11.779 ( -0.000 3.889 1.227) 4.078 11.991 ( 0.000 -1.817 4.701) 5.040 11.997 ( 0.000 0.802 3.860) 3.943 12.306 ( 0.000 -0.065 1.425) 1.427 12.574 ( -0.000 0.511 -5.668) 5.691 14.381 ( -0.000 3.008 5.694) 6.440 14.666 ( 0.000 -6.173 1.546) 6.364 14.748 ( 0.000 -2.028 3.043) 3.657 14.980 ( 0.000 -5.079 -2.811) 5.805 14.998 ( -0.000 3.678 1.604) 4.012 15.054 ( -0.000 1.612 3.327) 3.697 15.324 ( -0.000 4.595 -3.240) 5.623 15.741 ( 0.000 -6.868 7.763) 10.365 16.079 ( 0.000 -1.987 3.572) 4.088 16.216 ( -0.000 2.524 -12.787) 13.033 16.217 ( 0.000 -13.322 0.524) 13.333 16.266 ( 0.000 1.989 8.440) 8.671 17.105 ( -0.000 1.210 -2.481) 2.761 17.208 ( -0.000 9.738 -0.215) 9.741 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.231 ( -14.801 -10.381 9.322) 20.341 2.477 ( -14.983 -5.391 10.304) 18.966 2.755 ( 0.674 -9.019 1.808) 9.223 3.025 ( -0.328 -7.310 -10.936) 13.158 3.094 ( 1.894 -5.456 -5.775) 8.167 3.205 ( 0.423 -1.164 11.585) 11.651 3.303 ( 1.838 2.444 10.684) 11.113 3.429 ( 0.463 -0.618 -1.854) 2.008 3.473 ( 8.239 -0.679 2.419) 8.613 3.559 ( 0.584 3.061 0.008) 3.116 3.738 ( -1.637 0.709 1.300) 2.207 3.846 ( -5.365 5.092 3.823) 8.326 3.972 ( -4.009 0.338 0.271) 4.032 4.067 ( -2.511 -5.124 0.033) 5.707 4.237 ( -0.411 0.737 -2.732) 2.859 4.324 ( 1.424 -0.432 -4.309) 4.558 4.481 ( -9.717 -1.981 0.204) 9.919 4.679 ( 5.402 -3.507 -0.081) 6.441 4.904 ( 3.062 7.838 8.418) 11.903 4.950 ( 2.017 -7.160 -8.881) 11.585 5.031 ( 0.578 0.839 3.210) 3.368 5.087 ( -1.840 0.163 -5.460) 5.764 5.207 ( 4.478 5.350 -3.978) 8.031 5.318 ( -0.072 8.373 6.055) 10.333 5.376 ( 3.583 1.867 -3.474) 5.329 5.434 ( -3.097 -2.184 -2.620) 4.607 5.587 ( 6.652 2.226 -2.627) 7.490 5.661 ( 1.721 0.321 -4.049) 4.412 5.836 ( -2.985 6.511 -4.635) 8.531 6.115 ( 10.420 2.899 -10.718) 15.226 6.850 ( -1.630 2.585 4.383) 5.344 6.933 ( 2.176 0.047 4.959) 5.416 7.046 ( 0.143 1.880 7.364) 7.601 7.752 ( -0.432 9.478 6.129) 11.295 7.853 ( -2.432 -2.190 -8.054) 8.694 8.129 ( -0.212 -7.538 6.191) 9.757 8.605 ( 3.816 -0.148 -4.267) 5.727 8.801 ( 2.509 2.243 -19.251) 19.543 9.440 ( -2.849 -4.681 16.042) 16.952 9.803 ( -0.790 -4.860 -0.888) 5.003 10.061 ( 1.089 2.032 1.735) 2.885 10.213 ( -2.662 4.005 -0.388) 4.825 10.897 ( 0.928 -1.760 1.211) 2.329 11.252 ( -0.601 0.429 -5.301) 5.352 11.327 ( 1.118 5.007 -1.359) 5.307 11.571 ( -1.339 0.463 0.305) 1.449 11.657 ( -1.208 -2.623 5.027) 5.797 11.811 ( -0.334 1.297 0.611) 1.472 11.981 ( -1.916 -3.389 0.134) 3.895 12.023 ( 0.742 -0.881 -0.845) 1.429 12.301 ( -0.519 -0.593 -0.172) 0.807 12.531 ( 0.191 2.373 -4.176) 4.807 14.463 ( -4.489 1.464 6.665) 8.168 14.579 ( -5.936 -6.278 4.991) 9.978 14.759 ( 1.729 -4.029 -1.531) 4.643 14.950 ( 2.468 -1.276 -0.839) 2.902 15.050 ( -1.668 -0.007 -1.223) 2.068 15.075 ( 3.697 1.527 0.116) 4.001 15.319 ( -1.459 3.818 -1.192) 4.257 15.707 ( -6.064 -8.432 4.915) 11.490 15.929 ( -8.757 -1.599 -7.988) 11.960 16.102 ( 2.244 -6.150 -3.283) 7.324 16.245 ( 5.154 -1.359 4.020) 6.676 16.457 ( 0.709 2.258 12.880) 13.095 17.083 ( 2.372 1.889 -5.371) 6.168 17.264 ( 1.020 6.279 -3.366) 7.197 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.034 ( -19.618 -7.338 13.316) 24.820 2.315 ( -23.323 -4.527 12.923) 27.045 2.615 ( 3.491 -16.790 -7.855) 18.863 2.679 ( 1.443 -13.373 -17.922) 22.408 3.155 ( -3.892 2.433 7.204) 8.542 3.344 ( -1.923 1.517 6.518) 6.963 3.408 ( 3.690 0.034 6.102) 7.131 3.498 ( -2.700 3.036 6.104) 7.333 3.543 ( -1.353 6.359 5.674) 8.629 3.626 ( 4.672 -1.134 -1.590) 5.064 3.764 ( 4.106 -1.660 -0.694) 4.483 3.869 ( -5.129 3.631 8.635) 10.679 3.947 ( 1.174 -5.874 -3.249) 6.815 4.054 ( 0.420 2.256 4.695) 5.226 4.149 ( -15.144 2.796 1.261) 15.452 4.214 ( 1.318 -0.371 -3.728) 3.972 4.371 ( -2.225 -0.418 -5.433) 5.886 4.659 ( 1.238 -5.971 -8.713) 10.635 4.761 ( 6.673 -11.173 -12.074) 17.753 4.938 ( 0.388 -2.506 -12.763) 13.013 5.073 ( 0.362 3.391 1.809) 3.861 5.141 ( -3.087 -1.706 8.279) 8.999 5.224 ( 5.409 1.806 -0.299) 5.710 5.415 ( 4.534 4.354 -2.286) 6.689 5.455 ( 1.156 5.791 3.068) 6.655 5.469 ( 3.073 1.436 6.038) 6.926 5.639 ( 3.655 1.774 1.482) 4.325 5.704 ( 6.417 3.883 -4.260) 8.626 5.810 ( -0.217 6.717 -5.851) 8.911 6.031 ( 3.738 0.520 -20.104) 20.455 6.963 ( -2.614 5.200 10.328) 11.855 7.072 ( 6.721 -0.524 5.991) 9.019 7.243 ( 2.192 5.692 13.911) 15.189 7.708 ( -0.425 1.191 -8.485) 8.579 7.885 ( -4.451 1.872 11.262) 12.253 8.193 ( 6.342 -3.565 3.693) 8.160 8.504 ( -6.235 -1.547 -8.264) 10.467 8.702 ( 10.400 4.403 -14.953) 18.739 9.542 ( -3.695 0.159 10.798) 11.414 9.740 ( -0.312 -3.769 -1.443) 4.048 10.081 ( -3.568 -1.167 3.440) 5.092 10.198 ( 0.167 0.191 -1.742) 1.760 10.959 ( 0.135 2.790 5.703) 6.351 11.198 ( 1.566 1.244 -5.019) 5.403 11.392 ( 0.416 5.701 2.217) 6.131 11.565 ( -0.120 0.858 -0.300) 0.917 11.670 ( -2.593 -3.400 5.752) 7.167 11.810 ( -0.840 -1.600 0.950) 2.041 11.906 ( -2.395 -3.194 -1.759) 4.362 11.973 ( 0.653 -2.464 -6.392) 6.882 12.321 ( 3.256 -1.361 3.275) 4.814 12.483 ( -3.361 3.646 -4.710) 6.839 14.396 ( -10.937 -1.956 6.725) 12.987 14.600 ( -0.949 -3.753 8.775) 9.591 14.693 ( 1.530 -5.380 -6.370) 8.477 14.915 ( -3.241 -1.429 -5.196) 6.289 15.023 ( 0.384 0.621 2.431) 2.538 15.133 ( 2.241 3.440 -2.887) 5.019 15.337 ( 1.414 -0.351 2.469) 2.866 15.549 ( -5.903 -7.259 -4.136) 10.229 15.760 ( -6.307 -0.670 0.882) 6.403 15.991 ( 1.138 -5.441 -8.926) 10.516 16.428 ( 4.242 0.437 12.296) 13.015 16.614 ( -2.127 4.158 8.813) 9.974 17.076 ( 2.783 0.507 -3.765) 4.709 17.251 ( 1.407 3.033 -7.554) 8.261 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.897 ( -18.743 -4.742 18.066) 26.460 2.066 ( -23.828 -1.736 11.801) 26.647 2.353 ( 6.042 -15.284 -16.321) 23.162 2.514 ( 10.423 -16.407 -7.377) 20.790 3.229 ( -10.459 2.586 19.558) 22.329 3.378 ( -3.635 3.262 0.743) 4.941 3.493 ( -2.188 4.888 -0.933) 5.436 3.551 ( 1.156 2.021 4.413) 4.990 3.623 ( -5.209 3.996 1.013) 6.643 3.689 ( 4.225 3.453 1.494) 5.658 3.767 ( 6.757 -6.335 -3.123) 9.775 3.903 ( 1.041 -1.444 -2.095) 2.750 3.944 ( -5.964 0.963 2.683) 6.610 3.980 ( -5.874 5.436 8.679) 11.806 4.193 ( 0.944 0.600 -2.530) 2.766 4.227 ( 3.889 -1.817 5.620) 7.072 4.264 ( 0.158 -0.282 -4.796) 4.807 4.464 ( 6.533 -9.274 -14.530) 18.434 4.642 ( -2.223 -3.745 -4.417) 6.203 4.759 ( 2.804 -6.909 -9.083) 11.751 5.075 ( -3.779 -1.667 2.013) 4.595 5.117 ( -2.235 -3.911 1.236) 4.671 5.327 ( -0.644 3.533 2.173) 4.198 5.452 ( 3.685 0.893 -6.880) 7.855 5.532 ( -6.260 4.029 7.078) 10.272 5.665 ( 2.188 3.622 9.129) 10.063 5.722 ( 2.968 4.208 -7.644) 9.216 5.765 ( 4.480 3.999 -0.747) 6.052 5.799 ( 3.327 -1.507 -5.310) 6.445 5.840 ( 3.142 6.456 -10.214) 12.485 7.065 ( -4.345 4.849 6.041) 8.881 7.243 ( 10.508 -1.976 0.843) 10.725 7.483 ( -0.494 8.035 9.271) 12.278 7.689 ( 9.351 0.810 -3.942) 10.180 7.946 ( -5.661 -1.629 10.613) 12.139 8.123 ( -4.229 -5.851 -14.318) 16.035 8.477 ( 2.331 5.164 9.662) 11.200 8.699 ( 8.724 0.801 -12.803) 15.513 9.580 ( -8.026 5.448 3.424) 10.287 9.741 ( 6.784 -2.244 0.240) 7.150 10.029 ( -8.369 -0.315 3.719) 9.163 10.171 ( 2.487 -5.984 -1.919) 6.758 11.069 ( -0.701 5.989 5.586) 8.220 11.203 ( 5.584 0.712 -3.377) 6.565 11.479 ( -1.359 4.855 4.818) 6.974 11.571 ( 0.730 1.009 -0.867) 1.517 11.678 ( -3.255 -4.502 7.914) 9.669 11.786 ( -3.808 -3.541 0.366) 5.212 11.806 ( 0.423 -2.496 -5.312) 5.884 11.870 ( 1.273 -2.371 -6.878) 7.386 12.367 ( -7.950 4.552 -4.746) 10.317 12.467 ( 9.509 -2.338 5.538) 11.250 14.365 ( -5.769 -0.683 11.076) 12.508 14.548 ( -2.153 -5.428 -8.000) 9.904 14.665 ( -1.618 -3.532 9.485) 10.250 14.772 ( -0.857 -2.758 -7.819) 8.335 15.075 ( -2.318 3.364 2.639) 4.863 15.154 ( 3.102 4.206 -3.110) 6.081 15.361 ( -1.988 -4.558 -2.092) 5.395 15.407 ( 4.184 -5.711 0.207) 7.083 15.726 ( -3.532 0.248 4.875) 6.025 15.851 ( 0.255 -4.360 -6.748) 8.039 16.628 ( -0.785 4.638 8.490) 9.707 16.711 ( 2.595 4.495 2.369) 5.706 17.047 ( -4.807 -0.091 0.461) 4.830 17.181 ( 2.552 -1.573 -8.237) 8.765 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.395 ( 0.000 -8.614 7.115) 11.173 2.547 ( 0.000 -19.209 -9.270) 21.329 2.627 ( 0.000 -9.330 -1.483) 9.447 2.909 ( 0.000 -5.669 5.969) 8.232 3.058 ( -0.000 2.668 1.067) 2.874 3.217 ( 0.000 -6.860 -3.974) 7.928 3.293 ( 0.000 2.026 9.987) 10.191 3.427 ( -0.000 -0.083 -3.446) 3.447 3.588 ( -0.000 7.822 8.051) 11.225 3.659 ( 0.000 2.085 11.708) 11.892 3.780 ( 0.000 0.212 2.980) 2.987 3.926 ( 0.000 -5.114 -5.061) 7.195 3.989 ( -0.000 6.720 5.028) 8.393 4.143 ( -0.000 -1.197 -5.316) 5.449 4.199 ( -0.000 3.406 -6.068) 6.958 4.212 ( 0.000 -1.063 5.185) 5.293 4.566 ( 0.000 -8.689 -13.535) 16.084 4.577 ( 0.000 -7.825 4.475) 9.014 4.670 ( -0.000 -1.564 -12.142) 12.242 5.010 ( 0.000 -2.171 -2.670) 3.441 5.058 ( -0.000 0.521 0.710) 0.880 5.070 ( -0.000 5.020 4.541) 6.770 5.178 ( -0.000 3.859 -2.940) 4.851 5.271 ( -0.000 3.569 -0.643) 3.626 5.411 ( 0.000 -1.973 -2.217) 2.968 5.512 ( -0.000 9.268 5.789) 10.928 5.557 ( 0.000 -0.928 3.826) 3.937 5.595 ( -0.000 3.549 -4.040) 5.378 5.830 ( -0.000 3.004 -6.386) 7.057 5.924 ( -0.000 3.266 -11.559) 12.011 6.970 ( 0.000 0.180 3.837) 3.841 6.999 ( -0.000 7.488 9.748) 12.292 7.227 ( -0.000 5.056 14.065) 14.947 7.750 ( -0.000 2.874 -10.520) 10.906 7.934 ( -0.000 5.020 9.408) 10.664 8.126 ( 0.000 -11.565 6.297) 13.168 8.489 ( -0.000 9.149 -14.312) 16.986 8.616 ( -0.000 -0.333 -6.925) 6.933 9.587 ( 0.000 -8.011 10.059) 12.859 9.777 ( 0.000 -0.680 0.379) 0.778 10.047 ( 0.000 -0.851 -1.745) 1.941 10.261 ( -0.000 2.496 0.034) 2.496 10.950 ( -0.000 2.371 6.184) 6.623 11.182 ( -0.000 1.347 -5.493) 5.656 11.387 ( -0.000 6.744 2.351) 7.142 11.549 ( -0.000 2.210 -5.710) 6.123 11.725 ( 0.000 -2.978 7.316) 7.899 11.818 ( 0.000 -2.788 1.580) 3.205 11.947 ( 0.000 -4.343 -2.197) 4.867 11.966 ( 0.000 -3.171 -4.397) 5.421 12.279 ( 0.000 -1.739 -1.489) 2.290 12.525 ( -0.000 5.569 -2.474) 6.094 14.606 ( 0.000 -0.960 9.442) 9.491 14.645 ( 0.000 -6.125 5.101) 7.971 14.651 ( 0.000 -5.362 -6.788) 8.651 14.902 ( -0.000 0.877 -0.271) 0.918 15.004 ( 0.000 -2.170 -5.630) 6.034 15.070 ( -0.000 0.446 0.497) 0.668 15.363 ( -0.000 3.241 1.115) 3.427 15.735 ( 0.000 -10.407 3.205) 10.890 15.828 ( -0.000 0.882 -13.976) 14.003 16.042 ( 0.000 -4.568 -0.688) 4.620 16.259 ( 0.000 -0.234 9.099) 9.102 16.658 ( 0.000 0.772 15.350) 15.369 16.984 ( -0.000 2.745 -9.539) 9.926 17.254 ( -0.000 4.173 -4.704) 6.288 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.228 ( 0.510 -17.475 -13.235) 21.927 2.282 ( 4.729 -19.743 -11.164) 23.169 2.454 ( -14.567 -5.158 7.869) 17.341 2.763 ( -21.809 -2.560 5.410) 22.615 3.217 ( 8.783 3.717 7.964) 12.425 3.299 ( 7.971 -3.469 -0.222) 8.696 3.387 ( 5.830 -1.474 -3.820) 7.124 3.474 ( 5.078 2.499 5.914) 8.186 3.653 ( -4.226 4.091 -1.055) 5.976 3.741 ( -1.124 -2.374 -4.708) 5.392 3.796 ( -3.561 1.362 6.680) 7.692 3.870 ( -2.231 2.195 3.720) 4.861 4.029 ( 2.238 -1.031 -9.070) 9.399 4.068 ( -2.091 -3.843 -5.980) 7.410 4.144 ( -2.009 4.244 9.051) 10.196 4.215 ( 4.768 -12.597 -12.598) 18.442 4.324 ( 2.600 2.201 -5.115) 6.146 4.508 ( -12.261 0.927 5.327) 13.400 4.618 ( 2.207 -4.393 0.650) 4.959 4.865 ( -8.147 -1.805 -1.320) 8.448 5.108 ( 0.743 -1.892 0.765) 2.172 5.174 ( -2.479 1.053 -1.366) 3.020 5.229 ( 7.487 2.521 4.824) 9.257 5.317 ( 2.964 0.381 4.072) 5.052 5.485 ( 5.522 4.284 6.358) 9.448 5.562 ( 5.507 -2.167 -5.708) 8.223 5.651 ( -0.367 8.803 4.454) 9.872 5.660 ( 1.556 2.757 3.940) 5.054 5.757 ( 0.316 2.527 -8.286) 8.668 5.833 ( -0.779 3.919 -6.443) 7.581 7.028 ( 3.775 -0.178 0.370) 3.797 7.185 ( -2.283 9.878 8.130) 12.995 7.420 ( 1.675 3.713 5.914) 7.181 7.662 ( -3.636 9.756 -5.379) 11.720 8.027 ( 3.398 -5.820 1.470) 6.898 8.096 ( -0.911 -10.172 5.197) 11.459 8.473 ( 5.155 10.353 -9.250) 14.809 8.581 ( -4.514 6.233 3.195) 8.333 9.578 ( 2.582 -8.568 0.057) 8.948 9.778 ( -4.217 2.567 1.621) 5.196 10.037 ( 4.291 -4.301 -1.354) 6.225 10.246 ( -4.164 0.835 0.073) 4.248 11.035 ( 2.573 1.951 -0.329) 3.246 11.165 ( -2.501 5.247 1.351) 5.968 11.453 ( 3.121 2.472 -3.383) 5.224 11.527 ( 0.224 5.496 -1.000) 5.591 11.776 ( -2.507 -3.573 7.438) 8.624 11.814 ( -0.303 -3.997 1.929) 4.449 11.861 ( -0.742 -3.774 -5.004) 6.312 11.872 ( -1.100 -4.064 -2.269) 4.782 12.272 ( 3.657 -3.731 1.370) 5.401 12.531 ( -2.790 7.345 -3.203) 8.485 14.511 ( 1.520 -5.215 -9.424) 10.878 14.588 ( -5.436 -7.101 5.363) 10.428 14.710 ( -3.237 0.044 9.704) 10.229 14.847 ( -1.831 -2.815 -8.634) 9.264 15.003 ( 5.444 0.941 1.458) 5.713 15.083 ( 2.773 -0.295 -1.356) 3.101 15.390 ( -2.662 0.589 3.083) 4.116 15.562 ( -8.469 -2.509 -4.640) 9.977 15.767 ( 4.500 -3.775 -4.275) 7.265 15.926 ( -8.486 -2.417 0.393) 8.833 16.459 ( 9.292 0.266 7.895) 12.196 16.769 ( -4.898 2.679 1.332) 5.740 16.961 ( 7.364 -0.630 -0.302) 7.397 17.207 ( -2.183 2.043 -4.153) 5.117 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.853 ( 0.000 -18.326 -19.807) 26.985 1.888 ( 0.000 -25.441 -11.745) 28.021 2.693 ( 0.000 -3.008 12.359) 12.719 2.905 ( 0.000 -3.520 -6.699) 7.568 3.096 ( 0.000 -12.487 -25.227) 28.149 3.254 ( 0.000 -0.122 4.146) 4.148 3.296 ( 0.000 0.745 11.747) 11.770 3.447 ( 0.000 -2.409 -4.664) 5.249 3.585 ( -0.000 -1.392 -11.807) 11.889 3.708 ( -0.000 3.366 -2.575) 4.238 3.734 ( 0.000 -6.573 0.632) 6.603 3.870 ( -0.000 -2.148 -7.111) 7.428 3.989 ( 0.000 0.110 3.257) 3.259 4.045 ( -0.000 8.067 5.691) 9.872 4.152 ( 0.000 -0.477 3.736) 3.766 4.238 ( -0.000 4.826 -9.863) 10.981 4.301 ( -0.000 3.620 1.910) 4.093 4.642 ( 0.000 -3.783 13.164) 13.697 4.701 ( 0.000 -2.003 9.228) 9.443 4.915 ( 0.000 -3.466 3.495) 4.922 5.143 ( 0.000 -2.191 -1.236) 2.515 5.160 ( 0.000 -3.326 -4.566) 5.649 5.282 ( 0.000 2.479 7.715) 8.103 5.341 ( 0.000 -0.881 7.110) 7.165 5.377 ( -0.000 -0.218 -1.812) 1.825 5.602 ( -0.000 9.395 6.334) 11.330 5.628 ( -0.000 -0.507 -8.832) 8.846 5.755 ( 0.000 2.435 8.610) 8.948 5.791 ( -0.000 7.093 4.350) 8.321 5.881 ( -0.000 4.457 3.675) 5.776 6.970 ( -0.000 -0.155 -5.155) 5.157 7.364 ( -0.000 8.440 -1.403) 8.556 7.395 ( -0.000 8.450 -6.605) 10.725 7.789 ( -0.000 9.120 -0.370) 9.128 7.849 ( 0.000 -6.156 -9.360) 11.203 8.164 ( 0.000 -8.941 17.571) 19.715 8.449 ( -0.000 9.169 -5.804) 10.851 8.788 ( -0.000 9.868 11.188) 14.918 9.431 ( 0.000 -9.085 -6.117) 10.952 9.851 ( -0.000 2.455 0.154) 2.459 9.917 ( 0.000 -6.127 -3.869) 7.247 10.282 ( 0.000 -0.450 0.061) 0.454 10.977 ( -0.000 2.226 -5.105) 5.569 11.319 ( -0.000 5.580 7.086) 9.019 11.324 ( -0.000 1.159 -9.331) 9.403 11.557 ( -0.000 0.613 -1.735) 1.840 11.726 ( 0.000 -4.064 -6.538) 7.698 11.802 ( 0.000 -5.725 0.099) 5.726 11.835 ( 0.000 -1.294 1.448) 1.942 11.927 ( 0.000 1.252 8.350) 8.443 12.231 ( 0.000 -6.739 5.483) 8.688 12.577 ( -0.000 10.010 -5.707) 11.522 14.323 ( -0.000 -3.647 -12.046) 12.586 14.598 ( 0.000 -10.154 4.412) 11.071 14.706 ( 0.000 -4.502 -10.241) 11.187 14.896 ( 0.000 -1.087 7.308) 7.389 14.968 ( -0.000 3.102 0.741) 3.189 15.047 ( -0.000 2.152 1.531) 2.642 15.470 ( 0.000 0.073 4.920) 4.921 15.560 ( -0.000 2.441 -8.775) 9.108 15.664 ( 0.000 -3.529 2.260) 4.190 16.005 ( 0.000 -1.808 1.064) 2.098 16.419 ( 0.000 -2.679 1.576) 3.108 16.718 ( -0.000 2.362 -14.830) 15.017 16.973 ( 0.000 -2.653 9.427) 9.793 17.231 ( 0.000 0.974 3.573) 3.703 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.397 ( 0.000 -0.000 27.394) 27.394 2.397 ( 0.000 -0.000 27.394) 27.394 2.862 ( -0.000 0.000 -14.778) 14.778 2.902 ( 0.000 0.000 6.341) 6.341 2.902 ( -0.000 -0.000 6.341) 6.341 3.201 ( -0.000 0.000 -1.457) 1.457 3.370 ( 0.000 0.000 -1.807) 1.807 3.370 ( -0.000 -0.000 -1.807) 1.807 3.651 ( 0.000 0.000 -1.688) 1.688 3.651 ( -0.000 0.000 -1.688) 1.688 3.881 ( -0.000 0.000 -7.873) 7.873 3.979 ( 0.000 -0.000 13.899) 13.899 3.981 ( -0.000 0.000 -10.988) 10.988 3.981 ( -0.000 0.000 -10.988) 10.988 4.115 ( 0.000 -0.000 23.310) 23.310 4.449 ( 0.000 0.000 -1.844) 1.844 4.449 ( -0.000 0.000 -1.844) 1.844 4.463 ( 0.000 -0.000 9.956) 9.956 4.898 ( 0.000 0.000 1.125) 1.125 4.898 ( -0.000 -0.000 1.125) 1.125 5.059 ( 0.000 0.000 -6.127) 6.127 5.059 ( -0.000 0.000 -6.127) 6.127 5.119 ( -0.000 0.000 -5.969) 5.969 5.176 ( 0.000 0.000 2.490) 2.490 5.176 ( -0.000 -0.000 2.490) 2.490 5.200 ( 0.000 -0.000 19.198) 19.198 5.669 ( -0.000 0.000 -7.678) 7.678 5.827 ( -0.000 0.000 -1.437) 1.437 5.840 ( 0.000 0.000 -1.728) 1.728 5.840 ( -0.000 0.000 -1.728) 1.728 6.904 ( -0.000 0.000 -2.448) 2.448 7.219 ( -0.000 0.000 -20.870) 20.870 7.308 ( -0.000 0.000 -11.475) 11.475 7.308 ( -0.000 0.000 -11.475) 11.475 8.088 ( 0.000 -0.000 12.325) 12.325 8.466 ( 0.000 0.000 -3.191) 3.191 8.466 ( 0.000 0.000 -3.191) 3.191 8.888 ( 0.000 -0.000 0.852) 0.852 9.632 ( 0.000 0.000 3.452) 3.452 9.632 ( 0.000 -0.000 3.452) 3.452 10.074 ( 0.000 0.000 -2.135) 2.135 10.074 ( -0.000 0.000 -2.135) 2.135 11.188 ( 0.000 0.000 -6.234) 6.234 11.188 ( -0.000 0.000 -6.234) 6.234 11.556 ( 0.000 0.000 -4.994) 4.994 11.556 ( -0.000 0.000 -4.994) 4.994 11.662 ( 0.000 -0.000 2.745) 2.745 11.662 ( -0.000 -0.000 2.745) 2.745 11.888 ( 0.000 -0.000 9.697) 9.697 11.888 ( 0.000 -0.000 9.697) 9.697 12.255 ( 0.000 -0.000 6.922) 6.922 12.672 ( -0.000 0.000 -9.313) 9.313 14.253 ( 0.000 -0.000 4.013) 4.013 14.799 ( 0.000 -0.000 2.089) 2.089 14.799 ( -0.000 -0.000 2.089) 2.089 14.868 ( -0.000 0.000 -1.450) 1.450 14.911 ( 0.000 -0.000 9.435) 9.435 15.208 ( 0.000 0.000 -4.425) 4.425 15.208 ( -0.000 0.000 -4.425) 4.425 15.853 ( 0.000 -0.000 11.270) 11.270 15.853 ( -0.000 -0.000 11.270) 11.270 16.288 ( -0.000 0.000 -8.231) 8.231 16.354 ( -0.000 0.000 -12.645) 12.645 16.705 ( 0.000 0.000 4.516) 4.516 16.705 ( -0.000 -0.000 4.516) 4.516 17.095 ( 0.000 -0.000 1.009) 1.009 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.585 ( -13.925 -8.040 6.736) 17.433 2.620 ( -12.444 -7.185 -0.205) 14.371 2.696 ( -0.657 -0.379 21.475) 21.489 2.834 ( -4.937 -2.850 23.201) 23.891 3.180 ( 8.377 4.836 4.056) 10.489 3.258 ( 5.351 3.090 -0.089) 6.180 3.366 ( -0.016 -0.009 -3.253) 3.253 3.399 ( 4.987 2.879 0.510) 5.781 3.577 ( -4.414 -2.549 -1.732) 5.383 3.637 ( 1.337 0.772 -3.535) 3.858 3.711 ( -2.819 -1.628 -10.008) 10.524 3.826 ( -2.149 -1.241 -5.550) 6.079 3.861 ( -3.401 -1.964 -4.310) 5.831 4.165 ( 6.738 3.890 2.342) 8.125 4.272 ( -8.669 -5.005 0.560) 10.025 4.449 ( -0.917 -0.530 0.897) 1.388 4.474 ( 6.714 3.876 15.007) 16.891 4.623 ( -3.105 -1.793 6.826) 7.711 4.766 ( -5.416 -3.127 -1.997) 6.565 4.934 ( 0.953 0.550 -0.052) 1.101 4.960 ( -0.104 -0.060 0.571) 0.583 5.110 ( 5.510 3.181 -4.363) 7.715 5.110 ( -2.356 -1.360 2.602) 3.765 5.187 ( 9.960 5.750 -2.610) 11.793 5.246 ( 2.812 1.623 -3.698) 4.921 5.383 ( 2.452 1.415 4.006) 4.905 5.653 ( 2.246 1.297 0.372) 2.620 5.698 ( -5.618 -3.244 -3.695) 7.466 5.760 ( -0.969 -0.560 -6.116) 6.218 6.002 ( 12.883 7.438 -2.634) 15.107 6.889 ( 0.084 0.049 0.263) 0.280 6.951 ( -3.420 -1.975 -13.259) 13.834 7.093 ( -3.441 -1.987 -5.592) 6.860 7.377 ( 9.665 5.580 -3.805) 11.791 8.185 ( -10.091 -5.826 -8.194) 14.245 8.187 ( -4.119 -2.378 10.326) 11.369 8.601 ( 11.193 6.463 -8.804) 15.639 8.880 ( -0.772 -0.446 -2.212) 2.385 9.527 ( -8.290 -4.786 6.323) 11.472 9.840 ( 6.854 3.957 5.741) 9.778 9.989 ( -2.818 -1.627 -1.317) 3.510 10.093 ( 0.662 0.382 -1.647) 1.816 11.078 ( -0.872 -0.503 -6.308) 6.387 11.158 ( 1.282 0.740 -3.993) 4.259 11.417 ( -1.972 -1.138 -7.071) 7.429 11.532 ( 2.259 1.304 -5.047) 5.681 11.677 ( -3.338 -1.927 6.423) 7.491 11.738 ( 0.267 0.154 5.157) 5.166 11.988 ( 0.185 0.107 5.912) 5.916 12.000 ( -0.304 -0.175 5.744) 5.755 12.306 ( -0.477 -0.275 1.811) 1.893 12.567 ( 0.979 0.565 -7.913) 7.993 14.338 ( 0.154 0.089 7.816) 7.818 14.717 ( -8.096 -4.674 2.813) 9.762 14.838 ( -0.293 -0.169 3.020) 3.039 14.922 ( 1.872 1.081 2.173) 3.065 15.016 ( 0.687 0.397 4.670) 4.737 15.141 ( 1.389 0.802 -1.448) 2.161 15.193 ( 1.195 0.690 -5.064) 5.248 15.847 ( -8.855 -5.112 10.359) 14.555 16.124 ( 4.952 2.859 13.620) 14.772 16.147 ( -4.946 -2.855 -12.317) 13.577 16.202 ( -1.208 -0.697 -0.840) 1.628 16.541 ( -6.213 -3.587 -2.130) 7.484 16.976 ( 10.648 6.148 1.034) 12.339 17.088 ( 1.585 0.915 -3.748) 4.171 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.287 ( -20.761 -11.986 6.804) 24.919 2.404 ( -18.083 -10.440 13.174) 24.689 2.881 ( -2.140 -1.236 11.130) 11.401 3.079 ( -1.133 -0.654 15.993) 16.047 3.229 ( -4.388 -2.533 -2.670) 5.727 3.239 ( -3.278 -1.893 -4.539) 5.910 3.398 ( 5.495 3.173 1.083) 6.437 3.410 ( -2.619 -1.512 -3.205) 4.407 3.516 ( -0.036 -0.021 -7.278) 7.278 3.600 ( -2.252 -1.300 -1.603) 3.054 3.626 ( 0.305 0.176 6.551) 6.561 3.814 ( 2.631 1.519 6.129) 6.840 3.823 ( 3.318 1.916 0.124) 3.833 4.137 ( -6.958 -4.017 0.604) 8.057 4.256 ( 2.280 1.316 -3.042) 4.022 4.349 ( -13.626 -7.867 -6.190) 16.908 4.392 ( -0.311 -0.180 -3.759) 3.776 4.803 ( 8.064 4.656 10.242) 13.842 4.895 ( 4.300 2.483 8.222) 9.605 4.921 ( -0.789 -0.455 -2.413) 2.579 5.025 ( 2.454 1.417 6.127) 6.750 5.118 ( 0.735 0.424 0.985) 1.300 5.150 ( 0.587 0.339 -8.359) 8.386 5.239 ( 7.194 4.153 -5.290) 9.848 5.378 ( 10.034 5.793 -1.304) 11.660 5.407 ( -0.418 -0.241 -1.991) 2.049 5.576 ( -1.185 -0.684 -1.535) 2.056 5.658 ( 3.127 1.805 -5.491) 6.572 5.700 ( 2.667 1.540 -9.403) 9.894 6.162 ( 11.404 6.584 -13.739) 19.030 6.814 ( -2.434 -1.405 2.050) 3.479 6.950 ( 2.879 1.662 6.659) 7.443 7.051 ( -0.358 -0.207 4.666) 4.684 7.559 ( 7.544 4.356 4.749) 9.922 7.901 ( -6.149 -3.550 -9.979) 12.247 8.217 ( -3.091 -1.785 6.962) 7.824 8.685 ( 11.319 6.535 -12.289) 17.940 8.774 ( -3.568 -2.060 -8.474) 9.422 9.477 ( -7.579 -4.376 10.165) 13.413 9.926 ( -2.741 -1.583 -0.501) 3.205 10.016 ( -0.131 -0.075 4.377) 4.380 10.086 ( 3.209 1.853 1.828) 4.132 10.989 ( -1.096 -0.633 -4.582) 4.753 11.152 ( 0.917 0.529 0.215) 1.080 11.325 ( 1.457 0.841 -6.281) 6.502 11.524 ( 1.999 1.154 -3.023) 3.804 11.694 ( -3.863 -2.230 7.406) 8.646 11.795 ( -0.761 -0.439 4.462) 4.548 12.003 ( -3.316 -1.915 1.001) 3.958 12.034 ( 0.252 0.146 0.268) 0.396 12.304 ( -0.352 -0.203 1.043) 1.119 12.505 ( 1.410 0.814 -6.880) 7.070 14.404 ( -5.097 -2.943 7.144) 9.256 14.614 ( -6.533 -3.772 7.026) 10.309 14.865 ( -1.067 -0.616 2.622) 2.897 14.949 ( 0.237 0.137 -0.265) 0.380 15.031 ( -1.893 -1.093 -0.235) 2.199 15.126 ( -0.013 -0.007 -7.179) 7.179 15.233 ( 4.640 2.679 4.618) 7.073 15.781 ( -8.743 -5.048 6.614) 12.069 15.878 ( -6.894 -3.980 -9.952) 12.744 16.230 ( -0.532 -0.307 4.194) 4.239 16.356 ( 1.107 0.639 12.087) 12.155 16.400 ( -3.104 -1.792 -2.688) 4.480 17.073 ( 3.142 1.814 -4.601) 5.860 17.146 ( 8.459 4.884 -4.463) 10.739 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.004 ( -20.102 -11.606 12.900) 26.555 2.194 ( -22.194 -12.814 13.245) 28.848 2.913 ( -3.388 -1.956 4.097) 5.665 2.943 ( -4.654 -2.687 -13.934) 14.934 3.065 ( -12.709 -7.338 11.505) 18.647 3.330 ( -1.852 -1.069 -2.599) 3.366 3.344 ( -1.005 -0.580 11.150) 11.210 3.454 ( 0.440 0.254 -3.320) 3.358 3.473 ( 0.310 0.179 1.599) 1.639 3.594 ( 3.002 1.733 3.140) 4.677 3.732 ( -0.827 -0.477 9.368) 9.416 3.940 ( 7.030 4.059 -0.314) 8.124 3.959 ( -12.235 -7.064 3.319) 14.512 4.013 ( 5.556 3.208 7.881) 10.162 4.089 ( -3.203 -1.849 -7.312) 8.194 4.212 ( -1.017 -0.587 -3.537) 3.727 4.333 ( 0.478 0.276 -6.151) 6.175 4.831 ( -2.111 -1.219 -7.345) 7.739 4.919 ( -3.306 -1.909 -13.998) 14.509 5.009 ( 1.269 0.732 0.326) 1.501 5.071 ( 0.873 0.504 9.105) 9.161 5.108 ( 3.435 1.983 -4.271) 5.829 5.224 ( 4.157 2.400 9.177) 10.356 5.315 ( 6.759 3.902 -7.483) 10.813 5.428 ( 1.637 0.945 6.034) 6.323 5.469 ( 0.946 0.546 -6.289) 6.384 5.602 ( 4.332 2.501 -7.048) 8.643 5.650 ( 7.924 4.575 0.510) 9.164 5.714 ( 7.858 4.537 -6.114) 10.941 6.066 ( 1.470 0.849 -19.753) 19.826 6.876 ( -0.238 -0.137 8.936) 8.940 7.151 ( 7.958 4.594 6.100) 11.029 7.184 ( 2.356 1.360 11.730) 12.042 7.733 ( 1.103 0.637 -6.961) 7.076 7.756 ( 1.108 0.640 11.240) 11.313 8.275 ( 2.870 1.657 3.954) 5.159 8.522 ( -6.835 -3.946 -14.631) 16.624 8.745 ( 10.755 6.209 -12.274) 17.461 9.471 ( -6.812 -3.933 10.049) 12.762 9.865 ( -2.432 -1.404 -0.557) 2.863 9.973 ( -4.605 -2.659 2.301) 5.794 10.230 ( 3.771 2.177 3.406) 5.528 10.935 ( -0.914 -0.528 0.115) 1.062 11.207 ( 0.989 0.571 5.487) 5.604 11.309 ( 4.469 2.580 -6.269) 8.120 11.532 ( 1.682 0.971 -1.290) 2.332 11.712 ( -3.800 -2.194 7.155) 8.393 11.822 ( -1.608 -0.928 3.498) 3.960 11.924 ( -4.386 -2.532 -0.755) 5.121 12.002 ( 0.035 0.020 -4.990) 4.990 12.370 ( 3.614 2.087 5.541) 6.937 12.409 ( -2.098 -1.211 -8.175) 8.527 14.331 ( -9.043 -5.221 7.559) 12.891 14.646 ( -3.136 -1.811 9.866) 10.510 14.804 ( -6.657 -3.844 -2.080) 7.964 14.948 ( 0.686 0.396 -0.754) 1.094 15.002 ( -2.561 -1.479 2.791) 4.066 15.022 ( 2.528 1.459 -10.196) 10.605 15.397 ( 3.895 2.249 7.345) 8.612 15.609 ( -3.960 -2.287 -9.937) 10.939 15.732 ( -5.928 -3.422 3.946) 7.900 16.135 ( -4.383 -2.530 -6.752) 8.438 16.451 ( -2.281 -1.317 5.008) 5.658 16.490 ( 1.878 1.084 13.659) 13.830 17.072 ( 1.201 0.693 -4.357) 4.572 17.216 ( 6.671 3.851 -6.982) 10.396 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.680 ( 0.000 -13.294 9.519) 16.351 2.784 ( 0.000 -7.039 9.662) 11.954 2.891 ( 0.000 -2.790 12.728) 13.031 3.090 ( 0.000 -4.116 3.238) 5.237 3.141 ( 0.000 3.028 9.378) 9.854 3.292 ( -0.000 4.077 -2.622) 4.847 3.354 ( 0.000 -0.135 4.593) 4.595 3.398 ( 0.000 -3.257 5.523) 6.412 3.517 ( 0.000 -2.582 -5.211) 5.816 3.536 ( 0.000 -9.465 -0.980) 9.516 3.698 ( -0.000 5.707 -2.332) 6.165 3.720 ( 0.000 -0.177 0.272) 0.324 3.932 ( -0.000 8.013 -4.135) 9.017 4.138 ( -0.000 4.689 -3.007) 5.570 4.297 ( 0.000 -6.235 -0.423) 6.250 4.349 ( 0.000 -4.152 -5.906) 7.220 4.653 ( 0.000 1.541 7.873) 8.023 4.734 ( 0.000 -3.476 9.153) 9.791 4.756 ( 0.000 -4.126 0.764) 4.196 4.967 ( -0.000 2.939 0.913) 3.078 5.001 ( 0.000 1.098 4.007) 4.154 5.039 ( -0.000 2.917 -3.013) 4.194 5.128 ( -0.000 7.276 0.959) 7.338 5.156 ( -0.000 -1.753 -8.198) 8.384 5.171 ( -0.000 5.453 0.832) 5.516 5.365 ( -0.000 4.975 -4.327) 6.593 5.591 ( 0.000 -4.639 -10.030) 11.050 5.665 ( 0.000 -0.539 -0.603) 0.809 5.804 ( -0.000 3.364 -6.473) 7.295 5.808 ( -0.000 8.712 -9.593) 12.958 6.859 ( 0.000 -1.523 -1.381) 2.056 6.909 ( 0.000 0.408 2.809) 2.839 7.081 ( 0.000 -4.953 4.856) 6.937 7.405 ( -0.000 13.573 5.447) 14.625 8.044 ( 0.000 -9.462 -12.807) 15.923 8.340 ( 0.000 -4.808 9.087) 10.280 8.395 ( -0.000 9.582 -15.841) 18.513 8.837 ( 0.000 -2.433 -5.122) 5.671 9.642 ( 0.000 -7.972 11.193) 13.742 9.914 ( -0.000 7.139 5.337) 8.914 9.951 ( 0.000 -5.608 -1.032) 5.702 10.110 ( -0.000 5.047 -1.029) 5.151 10.987 ( 0.000 -5.059 -2.210) 5.520 11.156 ( -0.000 6.017 -1.880) 6.304 11.315 ( 0.000 -3.380 -7.257) 8.005 11.472 ( -0.000 5.598 -6.266) 8.402 11.764 ( 0.000 -3.418 6.866) 7.670 11.810 ( 0.000 -0.261 5.802) 5.808 12.037 ( 0.000 -0.774 2.146) 2.281 12.054 ( 0.000 -0.723 1.804) 1.944 12.311 ( -0.000 -0.056 -0.907) 0.909 12.467 ( -0.000 1.682 -7.150) 7.345 14.461 ( 0.000 0.299 10.267) 10.272 14.825 ( 0.000 -5.708 5.540) 7.954 14.828 ( 0.000 -2.884 2.866) 4.066 14.979 ( -0.000 1.506 4.026) 4.298 15.017 ( 0.000 -3.417 -3.793) 5.105 15.058 ( 0.000 -0.595 -1.269) 1.401 15.202 ( -0.000 6.456 -1.230) 6.573 15.994 ( -0.000 0.329 -15.136) 15.140 16.002 ( 0.000 -10.031 10.624) 14.611 16.190 ( 0.000 -1.633 6.499) 6.701 16.330 ( -0.000 7.281 12.757) 14.688 16.471 ( 0.000 -16.166 -1.673) 16.252 16.985 ( -0.000 13.790 -2.725) 14.057 17.007 ( -0.000 1.908 -8.338) 8.554 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.555 ( -15.034 -11.776 9.360) 21.267 2.777 ( -14.060 -8.671 16.034) 23.021 2.964 ( -0.635 -8.930 4.127) 9.859 3.019 ( -3.748 -9.042 -11.669) 15.231 3.137 ( 5.922 -4.236 -0.079) 7.282 3.305 ( 3.785 -0.103 -2.891) 4.764 3.410 ( -1.949 -2.919 4.480) 5.691 3.422 ( -0.325 2.961 1.267) 3.237 3.515 ( 2.538 -2.191 6.943) 7.710 3.582 ( 1.681 0.488 7.930) 8.121 3.759 ( -2.558 1.056 1.257) 3.039 3.785 ( -0.148 8.622 5.102) 10.019 3.926 ( -0.294 3.876 4.198) 5.721 4.144 ( 2.072 0.097 -8.471) 8.721 4.150 ( -1.257 -2.540 -5.495) 6.183 4.308 ( 2.431 0.123 -5.172) 5.717 4.492 ( -15.772 -6.464 1.238) 17.090 4.817 ( 3.512 -7.255 4.309) 9.139 4.877 ( 3.180 4.858 5.134) 7.751 4.945 ( -1.042 -4.502 -7.752) 9.025 4.996 ( -1.837 -1.118 -6.438) 6.787 5.051 ( 5.578 1.770 -1.937) 6.165 5.143 ( 6.091 0.244 6.769) 9.109 5.209 ( -4.235 9.438 1.773) 10.496 5.282 ( 8.316 5.402 -1.228) 9.992 5.394 ( 0.607 5.381 -1.987) 5.768 5.484 ( 5.369 2.666 -6.057) 8.522 5.608 ( -1.688 1.116 -5.807) 6.150 5.640 ( -4.832 4.757 -4.682) 8.240 5.877 ( 9.393 5.255 -13.445) 17.222 6.894 ( -0.467 1.167 6.618) 6.737 6.979 ( 3.127 1.286 3.531) 4.889 7.166 ( -0.399 -1.136 12.953) 13.008 7.665 ( 3.147 12.399 12.163) 17.651 7.770 ( -2.877 -4.178 -15.025) 15.859 8.262 ( 0.201 2.809 -8.596) 9.046 8.446 ( 6.763 -1.287 -1.226) 6.993 8.696 ( -3.725 -5.390 -7.709) 10.117 9.682 ( -6.222 -3.958 10.588) 12.903 9.886 ( 0.108 -6.163 -1.531) 6.351 10.060 ( 4.880 2.446 3.853) 6.682 10.124 ( -2.471 5.296 -0.519) 5.867 10.958 ( -0.063 -2.411 2.548) 3.508 11.181 ( -0.640 0.915 -2.836) 3.048 11.232 ( 1.661 3.671 -2.017) 4.506 11.454 ( 2.389 5.084 -6.806) 8.824 11.806 ( -1.954 -3.771 7.199) 8.359 11.867 ( -1.114 -1.391 5.312) 5.603 12.017 ( -1.339 -2.076 -2.454) 3.482 12.028 ( -1.286 -1.813 -1.654) 2.770 12.305 ( 0.963 0.155 0.077) 0.978 12.416 ( 0.722 2.747 -5.856) 6.509 14.564 ( -4.250 -1.042 9.151) 10.143 14.766 ( -6.142 -5.385 7.029) 10.776 14.836 ( 1.331 -6.881 -1.620) 7.194 14.953 ( 0.619 -0.856 -1.859) 2.138 15.012 ( -0.697 2.501 -3.043) 4.000 15.050 ( 1.588 -1.080 -1.697) 2.563 15.288 ( 1.736 3.586 6.609) 7.717 15.761 ( -4.817 -0.990 -14.149) 14.979 15.975 ( -7.350 -8.789 8.094) 14.028 16.212 ( -3.083 -9.821 -2.111) 10.507 16.392 ( 5.274 -4.846 8.235) 10.914 16.545 ( -2.512 5.445 10.564) 12.148 16.949 ( 5.512 3.396 -7.901) 10.215 17.059 ( 2.454 9.966 -6.304) 12.045 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.363 ( -17.830 -9.408 13.891) 24.483 2.575 ( -22.646 -9.408 8.321) 25.896 2.709 ( 0.396 -14.654 -14.286) 20.470 2.873 ( 2.614 -17.225 -0.590) 17.433 3.226 ( 2.083 0.771 6.526) 6.894 3.278 ( 0.461 4.255 -8.207) 9.256 3.421 ( -5.756 4.034 2.605) 7.496 3.474 ( 1.325 2.724 1.785) 3.515 3.598 ( -1.913 2.505 -0.761) 3.242 3.686 ( -3.427 -1.045 11.731) 12.266 3.780 ( 8.939 -2.275 2.038) 9.447 3.916 ( -3.135 4.494 9.106) 10.628 3.948 ( 0.110 -5.162 -11.369) 12.486 4.092 ( 3.919 0.474 1.998) 4.424 4.148 ( 3.321 2.226 1.824) 4.394 4.231 ( -3.049 2.612 -8.971) 9.829 4.280 ( -15.474 -3.500 12.532) 20.217 4.674 ( 2.358 -11.597 -14.588) 18.785 4.786 ( -5.666 -3.103 -4.587) 7.923 4.902 ( 4.681 -8.189 -4.277) 10.357 5.053 ( 4.214 3.813 4.121) 7.020 5.126 ( 6.346 3.076 -4.880) 8.576 5.214 ( -4.790 6.769 1.731) 8.472 5.337 ( 3.509 1.497 0.071) 3.815 5.402 ( 2.361 5.043 6.541) 8.591 5.467 ( 4.420 8.678 -1.159) 9.808 5.548 ( 2.610 5.108 -3.741) 6.848 5.597 ( 5.991 3.068 -1.641) 6.928 5.653 ( 0.315 3.933 6.171) 7.325 5.820 ( 3.812 0.758 -13.568) 14.114 6.990 ( -0.992 3.382 5.306) 6.370 7.094 ( 7.046 2.292 -0.724) 7.445 7.349 ( -0.426 1.853 13.953) 14.082 7.565 ( 3.860 -0.036 -12.548) 13.128 7.965 ( -0.781 7.603 15.150) 16.968 8.218 ( 6.249 2.181 -8.289) 10.607 8.452 ( -8.536 -4.095 -7.849) 12.298 8.516 ( 7.326 -0.672 -2.835) 7.885 9.667 ( -7.412 -2.208 6.999) 10.431 9.810 ( 1.035 -6.351 -2.833) 7.031 10.087 ( -5.708 3.870 0.806) 6.943 10.196 ( 5.721 -0.615 0.823) 5.813 10.992 ( -2.114 1.519 5.155) 5.775 11.136 ( 4.956 -1.298 -6.114) 7.977 11.333 ( 0.077 6.294 6.172) 8.815 11.461 ( 4.615 3.698 -5.708) 8.219 11.828 ( -3.125 -3.506 7.035) 8.458 11.883 ( -2.037 -2.640 3.258) 4.662 11.928 ( -1.376 -2.393 -4.188) 5.016 11.940 ( -2.731 -2.839 -4.216) 5.770 12.358 ( -2.141 2.373 -4.590) 5.593 12.374 ( 4.631 0.953 3.157) 5.685 14.533 ( -9.457 -3.054 8.007) 12.762 14.742 ( 2.100 -8.637 -5.510) 10.458 14.784 ( -1.679 -3.603 8.347) 9.245 14.864 ( -2.896 -1.795 -7.311) 8.066 15.013 ( -2.041 5.290 -1.527) 5.872 15.043 ( 0.748 0.358 1.329) 1.566 15.448 ( 3.598 -2.014 9.720) 10.558 15.518 ( -3.947 -1.752 -10.255) 11.127 15.865 ( -9.885 -4.988 4.511) 11.955 16.032 ( -0.171 -10.258 -5.485) 11.633 16.553 ( -5.524 4.717 -0.816) 7.310 16.606 ( 5.504 -0.775 9.814) 11.278 17.023 ( 0.079 4.927 -3.699) 6.162 17.081 ( 7.237 4.093 -2.961) 8.826 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.651 ( 0.000 -16.260 -3.038) 16.541 2.775 ( 0.000 -9.614 1.476) 9.727 2.828 ( 0.000 -21.288 -3.620) 21.593 3.059 ( 0.000 -1.920 0.005) 1.920 3.174 ( 0.000 -6.102 15.564) 16.717 3.210 ( -0.000 1.097 -1.166) 1.601 3.387 ( 0.000 -4.376 -2.675) 5.129 3.429 ( 0.000 -0.998 1.475) 1.781 3.511 ( -0.000 6.836 3.169) 7.535 3.736 ( -0.000 3.853 4.329) 5.795 3.886 ( 0.000 -2.355 10.178) 10.447 3.894 ( -0.000 1.721 -4.437) 4.759 3.982 ( -0.000 4.376 -13.101) 13.812 4.017 ( 0.000 2.585 12.130) 12.402 4.082 ( -0.000 1.735 -5.127) 5.412 4.205 ( -0.000 2.885 -8.033) 8.535 4.611 ( 0.000 -16.099 -15.411) 22.286 4.651 ( 0.000 -5.507 7.037) 8.936 4.781 ( 0.000 -8.692 4.957) 10.006 5.013 ( -0.000 6.952 3.410) 7.744 5.022 ( -0.000 7.662 -2.699) 8.124 5.039 ( 0.000 -3.563 -0.499) 3.597 5.083 ( 0.000 0.657 2.175) 2.272 5.232 ( -0.000 3.265 2.817) 4.312 5.347 ( -0.000 7.433 -0.014) 7.433 5.426 ( -0.000 7.364 1.682) 7.554 5.469 ( -0.000 5.220 -2.383) 5.738 5.585 ( -0.000 4.805 -4.152) 6.350 5.686 ( -0.000 2.698 -6.557) 7.090 5.687 ( -0.000 6.477 -1.780) 6.717 6.987 ( -0.000 0.900 0.110) 0.906 7.004 ( -0.000 4.479 5.884) 7.395 7.350 ( 0.000 0.301 14.611) 14.614 7.567 ( -0.000 -0.762 -15.260) 15.279 7.931 ( -0.000 11.469 13.759) 17.913 8.099 ( -0.000 10.761 -17.549) 20.586 8.425 ( 0.000 -10.803 8.754) 13.905 8.597 ( 0.000 -4.302 -5.834) 7.249 9.785 ( 0.000 -7.613 -1.666) 7.793 9.832 ( 0.000 -2.670 5.018) 5.684 10.043 ( 0.000 0.004 0.196) 0.196 10.189 ( -0.000 5.639 -0.513) 5.663 11.007 ( 0.000 -0.938 4.526) 4.622 11.103 ( -0.000 0.527 -3.990) 4.025 11.313 ( -0.000 6.362 3.575) 7.297 11.378 ( -0.000 5.471 -7.557) 9.330 11.874 ( 0.000 -3.700 6.412) 7.403 11.926 ( 0.000 -2.889 5.005) 5.779 11.962 ( 0.000 -3.114 -4.922) 5.824 11.973 ( 0.000 -3.188 -3.879) 5.021 12.298 ( 0.000 -0.375 1.371) 1.421 12.388 ( -0.000 4.758 -3.702) 6.028 14.694 ( 0.000 -9.002 -6.758) 11.256 14.724 ( 0.000 0.172 10.450) 10.451 14.855 ( 0.000 -7.493 4.619) 8.802 14.887 ( 0.000 -1.230 -2.606) 2.882 14.968 ( -0.000 -0.816 -3.754) 3.842 15.045 ( -0.000 1.923 -0.300) 1.946 15.398 ( 0.000 0.490 9.565) 9.577 15.618 ( -0.000 2.316 -14.685) 14.866 15.988 ( 0.000 -14.643 2.427) 14.843 16.157 ( 0.000 -9.667 -1.215) 9.743 16.409 ( 0.000 -2.208 10.320) 10.553 16.782 ( -0.000 3.780 -12.841) 13.386 16.792 ( -0.000 5.242 13.335) 14.329 17.057 ( -0.000 10.403 -6.178) 12.099 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.967 ( 0.000 -0.000 5.147) 5.147 2.967 ( -0.000 -0.000 5.147) 5.147 3.071 ( 0.000 -0.000 23.770) 23.770 3.140 ( 0.000 0.000 -2.813) 2.813 3.140 ( -0.000 0.000 -2.813) 2.813 3.247 ( 0.000 -0.000 4.106) 4.106 3.487 ( 0.000 -0.000 6.699) 6.699 3.487 ( -0.000 -0.000 6.699) 6.699 3.518 ( -0.000 0.000 -9.478) 9.478 3.581 ( 0.000 -0.000 0.013) 0.013 3.581 ( -0.000 -0.000 0.013) 0.013 3.831 ( 0.000 -0.000 8.067) 8.067 3.831 ( 0.000 -0.000 8.067) 8.067 3.977 ( -0.000 0.000 -13.820) 13.820 4.283 ( -0.000 0.000 -8.646) 8.646 4.283 ( -0.000 0.000 -8.646) 8.646 4.761 ( 0.000 -0.000 8.229) 8.229 4.848 ( 0.000 -0.000 4.927) 4.927 4.923 ( 0.000 0.000 1.996) 1.996 4.923 ( -0.000 -0.000 1.996) 1.996 5.015 ( 0.000 -0.000 2.492) 2.492 5.046 ( 0.000 -0.000 7.179) 7.179 5.046 ( 0.000 -0.000 7.179) 7.179 5.108 ( -0.000 0.000 -4.878) 4.878 5.108 ( -0.000 0.000 -4.878) 4.878 5.238 ( -0.000 0.000 -6.812) 6.812 5.516 ( 0.000 0.000 -15.105) 15.105 5.516 ( -0.000 0.000 -15.105) 15.105 5.645 ( -0.000 0.000 -2.992) 2.992 5.691 ( -0.000 0.000 -4.655) 4.655 6.892 ( 0.000 -0.000 4.007) 4.007 6.940 ( 0.000 -0.000 2.641) 2.641 7.323 ( 0.000 -0.000 12.813) 12.813 7.323 ( -0.000 -0.000 12.813) 12.813 7.996 ( -0.000 0.000 -18.967) 18.967 7.996 ( -0.000 0.000 -18.967) 18.967 8.506 ( 0.000 -0.000 9.838) 9.838 8.807 ( -0.000 0.000 -5.266) 5.266 9.879 ( 0.000 -0.000 7.115) 7.115 9.879 ( -0.000 -0.000 7.115) 7.115 10.019 ( 0.000 0.000 -1.272) 1.272 10.019 ( -0.000 -0.000 -1.272) 1.272 11.062 ( 0.000 0.000 1.577) 1.577 11.062 ( -0.000 -0.000 1.577) 1.577 11.288 ( 0.000 0.000 -7.732) 7.732 11.288 ( -0.000 0.000 -7.732) 7.732 11.886 ( 0.000 -0.000 6.426) 6.426 11.886 ( 0.000 -0.000 6.426) 6.426 12.060 ( -0.000 0.000 -1.201) 1.201 12.060 ( -0.000 0.000 -1.201) 1.201 12.293 ( -0.000 0.000 -1.359) 1.359 12.366 ( -0.000 0.000 -5.738) 5.738 14.601 ( 0.000 -0.000 11.149) 11.149 14.909 ( 0.000 -0.000 3.572) 3.572 14.909 ( 0.000 -0.000 3.572) 3.572 14.975 ( -0.000 0.000 -6.842) 6.842 15.054 ( 0.000 0.000 -3.898) 3.898 15.054 ( -0.000 0.000 -3.898) 3.898 15.141 ( 0.000 -0.000 14.850) 14.850 15.791 ( -0.000 0.000 -16.792) 16.792 16.324 ( 0.000 -0.000 11.015) 11.015 16.332 ( 0.000 0.000 12.453) 12.453 16.332 ( 0.000 -0.000 12.453) 12.453 16.690 ( 0.000 0.000 -5.352) 5.352 16.690 ( -0.000 -0.000 -5.352) 5.352 16.849 ( -0.000 0.000 -12.663) 12.663 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.837 ( -13.419 -7.747 8.326) 17.590 2.999 ( -5.623 -3.246 -8.650) 10.815 3.067 ( -6.251 -3.609 2.770) 7.732 3.091 ( -1.251 -0.722 2.209) 2.640 3.222 ( -8.529 -4.924 5.635) 11.347 3.313 ( 0.327 0.189 3.309) 3.330 3.396 ( 0.608 0.351 3.370) 3.442 3.475 ( -4.453 -2.571 -2.041) 5.532 3.566 ( -1.498 -0.865 -8.554) 8.727 3.649 ( 5.314 3.068 1.188) 6.250 3.669 ( 9.072 5.238 8.709) 13.623 3.805 ( 1.096 0.633 1.489) 1.955 3.984 ( 3.492 2.016 1.691) 4.373 4.018 ( 2.327 1.343 12.351) 12.640 4.110 ( -3.565 -2.058 -10.576) 11.349 4.164 ( 1.030 0.595 -12.789) 12.844 4.724 ( -14.429 -8.331 8.993) 18.933 4.870 ( 3.417 1.973 3.854) 5.515 4.882 ( -2.139 -1.235 -5.979) 6.469 4.956 ( 0.323 0.186 -4.974) 4.988 4.983 ( -7.119 -4.110 -0.488) 8.235 5.067 ( 0.563 0.325 2.887) 2.959 5.087 ( -0.921 -0.532 -0.496) 1.173 5.172 ( 9.272 5.353 1.727) 10.845 5.258 ( 4.144 2.392 -4.683) 6.695 5.270 ( 5.689 3.285 12.698) 14.297 5.312 ( 4.806 2.775 -8.566) 10.207 5.450 ( 5.849 3.377 -9.084) 11.320 5.619 ( -0.272 -0.157 0.830) 0.887 5.672 ( 3.979 2.297 -6.368) 7.853 6.949 ( 0.499 0.288 3.619) 3.665 6.979 ( 2.032 1.173 0.083) 2.348 7.398 ( -4.150 -2.396 16.891) 17.557 7.617 ( -5.186 -2.994 -18.289) 19.244 7.689 ( 9.148 5.282 17.103) 20.102 7.937 ( 10.568 6.102 -18.841) 22.448 8.584 ( -3.484 -2.012 8.256) 9.184 8.677 ( -5.067 -2.925 -7.701) 9.672 9.849 ( -6.060 -3.499 6.047) 9.249 9.939 ( -2.458 -1.419 -3.032) 4.153 10.045 ( 1.164 0.672 -1.351) 1.906 10.059 ( 5.975 3.450 3.120) 7.572 11.041 ( -2.840 -1.640 5.013) 5.990 11.131 ( -1.444 -0.834 -7.629) 7.810 11.189 ( 3.940 2.274 6.160) 7.658 11.287 ( 5.504 3.178 -7.244) 9.637 11.937 ( -2.199 -1.269 6.082) 6.591 11.955 ( -1.333 -0.770 5.372) 5.588 12.000 ( -1.987 -1.147 -4.351) 4.919 12.020 ( -1.149 -0.663 -3.841) 4.063 12.300 ( 1.529 0.883 1.037) 2.047 12.322 ( 1.041 0.601 -3.629) 3.823 14.713 ( -3.280 -1.894 9.828) 10.533 14.858 ( -0.598 -0.345 -9.521) 9.546 14.905 ( -4.542 -2.622 3.701) 6.419 14.956 ( -1.369 -0.790 -0.713) 1.734 14.957 ( -1.486 -0.858 2.061) 2.681 15.029 ( 0.919 0.531 -3.285) 3.452 15.381 ( 2.950 1.703 14.974) 15.357 15.572 ( -0.452 -0.261 -16.321) 16.329 16.238 ( -13.682 -7.900 7.975) 17.698 16.342 ( -10.167 -5.870 -2.404) 11.984 16.549 ( -1.560 -0.901 -0.501) 1.870 16.561 ( 2.364 1.365 10.614) 10.960 16.789 ( 10.812 6.242 -3.603) 12.994 16.814 ( 8.754 5.054 -7.913) 12.837 =================== 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 3324.645 3324.645 7217.875 -0.000 -0.000 -0.000 3/22638 20.0 568.756 568.756 1022.757 -0.000 -0.000 -0.000 3/22638 30.0 159.439 159.439 276.773 -0.000 -0.000 -0.000 3/22638 40.0 71.355 71.355 127.483 -0.000 -0.000 -0.000 3/22638 50.0 41.652 41.652 76.902 -0.000 -0.000 -0.000 3/22638 60.0 28.236 28.236 53.513 -0.000 -0.000 -0.000 3/22638 70.0 20.958 20.958 40.506 -0.000 -0.000 -0.000 3/22638 80.0 16.506 16.506 32.369 -0.000 -0.000 -0.000 3/22638 90.0 13.547 13.547 26.854 -0.000 -0.000 -0.000 3/22638 100.0 11.456 11.456 22.894 -0.000 -0.000 -0.000 3/22638 110.0 9.911 9.911 19.926 -0.000 -0.000 -0.000 3/22638 120.0 8.726 8.726 17.625 -0.000 -0.000 -0.000 3/22638 130.0 7.792 7.792 15.795 -0.000 -0.000 -0.000 3/22638 140.0 7.039 7.039 14.307 -0.000 -0.000 -0.000 3/22638 150.0 6.419 6.419 13.076 -0.000 -0.000 -0.000 3/22638 160.0 5.901 5.901 12.042 -0.000 -0.000 -0.000 3/22638 170.0 5.461 5.461 11.161 -0.000 -0.000 -0.000 3/22638 180.0 5.084 5.084 10.403 -0.000 -0.000 -0.000 3/22638 190.0 4.757 4.757 9.744 -0.000 -0.000 -0.000 3/22638 200.0 4.471 4.471 9.165 -0.000 -0.000 -0.000 3/22638 210.0 4.218 4.218 8.653 -0.000 -0.000 -0.000 3/22638 220.0 3.993 3.993 8.197 -0.000 -0.000 -0.000 3/22638 230.0 3.791 3.791 7.789 -0.000 -0.000 -0.000 3/22638 240.0 3.610 3.610 7.420 -0.000 -0.000 -0.000 3/22638 250.0 3.446 3.446 7.086 -0.000 -0.000 -0.000 3/22638 260.0 3.296 3.296 6.781 -0.000 -0.000 -0.000 3/22638 270.0 3.160 3.160 6.503 -0.000 -0.000 -0.000 3/22638 280.0 3.034 3.034 6.247 -0.000 -0.000 -0.000 3/22638 290.0 2.919 2.919 6.011 -0.000 -0.000 -0.000 3/22638 300.0 2.812 2.812 5.793 -0.000 -0.000 -0.000 3/22638 310.0 2.713 2.713 5.591 -0.000 -0.000 -0.000 3/22638 320.0 2.621 2.621 5.403 -0.000 -0.000 -0.000 3/22638 330.0 2.535 2.535 5.227 -0.000 -0.000 -0.000 3/22638 340.0 2.455 2.455 5.063 -0.000 -0.000 -0.000 3/22638 350.0 2.380 2.380 4.909 -0.000 -0.000 -0.000 3/22638 360.0 2.309 2.309 4.764 -0.000 -0.000 -0.000 3/22638 370.0 2.243 2.243 4.628 -0.000 -0.000 -0.000 3/22638 380.0 2.180 2.180 4.500 -0.000 -0.000 -0.000 3/22638 390.0 2.121 2.121 4.378 -0.000 -0.000 -0.000 3/22638 400.0 2.065 2.065 4.264 -0.000 -0.000 -0.000 3/22638 410.0 2.012 2.012 4.155 -0.000 -0.000 -0.000 3/22638 420.0 1.962 1.962 4.052 -0.000 -0.000 -0.000 3/22638 430.0 1.914 1.914 3.953 -0.000 -0.000 -0.000 3/22638 440.0 1.869 1.869 3.860 -0.000 -0.000 -0.000 3/22638 450.0 1.825 1.825 3.771 -0.000 -0.000 -0.000 3/22638 460.0 1.784 1.784 3.686 -0.000 -0.000 -0.000 3/22638 470.0 1.745 1.745 3.605 -0.000 -0.000 -0.000 3/22638 480.0 1.707 1.707 3.527 -0.000 -0.000 -0.000 3/22638 490.0 1.671 1.671 3.453 -0.000 -0.000 -0.000 3/22638 500.0 1.636 1.636 3.382 -0.000 -0.000 -0.000 3/22638 510.0 1.603 1.603 3.314 -0.000 -0.000 -0.000 3/22638 520.0 1.571 1.571 3.248 -0.000 -0.000 -0.000 3/22638 530.0 1.541 1.541 3.185 -0.000 -0.000 -0.000 3/22638 540.0 1.511 1.511 3.125 -0.000 -0.000 -0.000 3/22638 550.0 1.483 1.483 3.066 -0.000 -0.000 -0.000 3/22638 560.0 1.456 1.456 3.010 -0.000 -0.000 -0.000 3/22638 570.0 1.430 1.430 2.956 -0.000 -0.000 -0.000 3/22638 580.0 1.404 1.404 2.904 -0.000 -0.000 -0.000 3/22638 590.0 1.380 1.380 2.854 -0.000 -0.000 -0.000 3/22638 600.0 1.356 1.356 2.805 -0.000 -0.000 -0.000 3/22638 610.0 1.334 1.334 2.758 -0.000 -0.000 -0.000 3/22638 620.0 1.312 1.312 2.713 -0.000 -0.000 -0.000 3/22638 630.0 1.290 1.290 2.669 -0.000 -0.000 -0.000 3/22638 640.0 1.270 1.270 2.627 -0.000 -0.000 -0.000 3/22638 650.0 1.250 1.250 2.586 -0.000 -0.000 -0.000 3/22638 660.0 1.231 1.231 2.546 -0.000 -0.000 -0.000 3/22638 670.0 1.212 1.212 2.507 -0.000 -0.000 -0.000 3/22638 680.0 1.194 1.194 2.470 -0.000 -0.000 -0.000 3/22638 690.0 1.176 1.176 2.433 -0.000 -0.000 -0.000 3/22638 700.0 1.159 1.159 2.398 -0.000 -0.000 -0.000 3/22638 710.0 1.142 1.142 2.364 -0.000 -0.000 -0.000 3/22638 720.0 1.126 1.126 2.331 -0.000 -0.000 -0.000 3/22638 730.0 1.111 1.111 2.298 -0.000 -0.000 -0.000 3/22638 740.0 1.095 1.095 2.267 -0.000 -0.000 -0.000 3/22638 750.0 1.081 1.081 2.236 -0.000 -0.000 -0.000 3/22638 760.0 1.066 1.066 2.206 -0.000 -0.000 -0.000 3/22638 770.0 1.052 1.052 2.177 -0.000 -0.000 -0.000 3/22638 780.0 1.038 1.038 2.149 -0.000 -0.000 -0.000 3/22638 790.0 1.025 1.025 2.122 -0.000 -0.000 -0.000 3/22638 800.0 1.012 1.012 2.095 -0.000 -0.000 -0.000 3/22638 810.0 0.999 0.999 2.069 -0.000 -0.000 -0.000 3/22638 820.0 0.987 0.987 2.043 -0.000 -0.000 -0.000 3/22638 830.0 0.975 0.975 2.018 -0.000 -0.000 -0.000 3/22638 840.0 0.963 0.963 1.994 -0.000 -0.000 -0.000 3/22638 850.0 0.952 0.952 1.970 -0.000 -0.000 -0.000 3/22638 860.0 0.941 0.941 1.947 -0.000 -0.000 -0.000 3/22638 870.0 0.930 0.930 1.925 -0.000 -0.000 -0.000 3/22638 880.0 0.919 0.919 1.902 -0.000 -0.000 -0.000 3/22638 890.0 0.909 0.909 1.881 -0.000 -0.000 -0.000 3/22638 900.0 0.898 0.898 1.860 -0.000 -0.000 -0.000 3/22638 910.0 0.888 0.888 1.839 -0.000 -0.000 -0.000 3/22638 920.0 0.879 0.879 1.819 -0.000 -0.000 -0.000 3/22638 930.0 0.869 0.869 1.799 -0.000 -0.000 -0.000 3/22638 940.0 0.860 0.860 1.780 -0.000 -0.000 -0.000 3/22638 950.0 0.851 0.851 1.761 -0.000 -0.000 -0.000 3/22638 960.0 0.842 0.842 1.743 -0.000 -0.000 -0.000 3/22638 970.0 0.833 0.833 1.725 -0.000 -0.000 -0.000 3/22638 980.0 0.824 0.824 1.707 -0.000 -0.000 -0.000 3/22638 990.0 0.816 0.816 1.689 -0.000 -0.000 -0.000 3/22638 1000.0 0.808 0.808 1.672 -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 2026-01-08 04:47:33]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|