----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 08:03:04]------------------------- 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 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 14.731384150000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.128367170000001 0.000000000000000 c 0.000000000000000 0.000000000000000 8.057153150000000 Atomic positions (fractional): *1 Na 0.15189086447363 0.25000000000000 0.44872348342418 22.990 2 Na 0.34810913552637 0.75000000000000 0.94872348342418 22.990 3 Na 0.84810913552637 0.75000000000000 0.55127651657582 22.990 4 Na 0.65189086447363 0.25000000000000 0.05127651657582 22.990 *5 Al 0.89912401104034 0.25000000000000 0.30157093390552 26.982 6 Al 0.60087598895966 0.75000000000000 0.80157093390552 26.982 7 Al 0.10087598895966 0.75000000000000 0.69842906609448 26.982 8 Al 0.39912401104034 0.25000000000000 0.19842906609448 26.982 *9 I 0.03795358960734 0.25000000000000 0.11649725887857 126.904 10 I 0.46204641039266 0.75000000000000 0.61649725887857 126.904 11 I 0.96204641039266 0.75000000000000 0.88350274112143 126.904 12 I 0.53795358960734 0.25000000000000 0.38350274112143 126.904 *13 I 0.44749331119568 0.25000000000000 0.89477451768164 126.904 14 I 0.05250668880432 0.75000000000000 0.39477451768164 126.904 15 I 0.55250668880432 0.75000000000000 0.10522548231836 126.904 16 I 0.94749331119568 0.25000000000000 0.60522548231836 126.904 *17 I 0.20125645451348 0.99986178455095 0.76199421336526 126.904 18 I 0.29874354548652 0.00013821544905 0.26199421336526 126.904 19 I 0.79874354548652 0.49986178455095 0.23800578663474 126.904 20 I 0.70125645451348 0.50013821544905 0.73800578663474 126.904 21 I 0.79874354548652 0.00013821544905 0.23800578663474 126.904 22 I 0.70125645451348 0.99986178455095 0.73800578663474 126.904 23 I 0.20125645451348 0.50013821544905 0.76199421336526 126.904 24 I 0.29874354548652 0.49986178455095 0.26199421336526 126.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 14.731384150000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.128367170000001 0.000000000000000 c 0.000000000000000 0.000000000000000 8.057153150000000 Atomic positions (fractional): *1 Na 0.15189086447363 0.25000000000000 0.44872348342418 22.990 > 1 2 Na 0.34810913552637 0.75000000000000 0.94872348342418 22.990 > 2 3 Na 0.84810913552637 0.75000000000000 0.55127651657582 22.990 > 3 4 Na 0.65189086447363 0.25000000000000 0.05127651657582 22.990 > 4 *5 Al 0.89912401104034 0.25000000000000 0.30157093390552 26.982 > 5 6 Al 0.60087598895966 0.75000000000000 0.80157093390552 26.982 > 6 7 Al 0.10087598895966 0.75000000000000 0.69842906609448 26.982 > 7 8 Al 0.39912401104034 0.25000000000000 0.19842906609448 26.982 > 8 *9 I 0.03795358960734 0.25000000000000 0.11649725887857 126.904 > 9 10 I 0.46204641039266 0.75000000000000 0.61649725887857 126.904 > 10 11 I 0.96204641039266 0.75000000000000 0.88350274112143 126.904 > 11 12 I 0.53795358960734 0.25000000000000 0.38350274112143 126.904 > 12 *13 I 0.44749331119568 0.25000000000000 0.89477451768164 126.904 > 13 14 I 0.05250668880432 0.75000000000000 0.39477451768164 126.904 > 14 15 I 0.55250668880432 0.75000000000000 0.10522548231836 126.904 > 15 16 I 0.94749331119568 0.25000000000000 0.60522548231836 126.904 > 16 *17 I 0.20125645451348 0.99986178455095 0.76199421336526 126.904 > 17 18 I 0.29874354548652 0.00013821544905 0.26199421336526 126.904 > 18 19 I 0.79874354548652 0.49986178455095 0.23800578663474 126.904 > 19 20 I 0.70125645451348 0.50013821544905 0.73800578663474 126.904 > 20 21 I 0.79874354548652 0.00013821544905 0.23800578663474 126.904 > 21 22 I 0.70125645451348 0.99986178455095 0.73800578663474 126.904 > 22 23 I 0.20125645451348 0.50013821544905 0.76199421336526 126.904 > 23 24 I 0.29874354548652 0.49986178455095 0.26199421336526 126.904 > 24 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.731384150000000 0.000000000000000 0.000000000000000 b 0.000000000000000 16.256734340000001 0.000000000000000 c 0.000000000000000 0.000000000000000 16.114306299999999 Atomic positions (fractional): *1 Na 0.15189086447363 0.12500000000000 0.22436174171209 22.990 > 1 2 Na 0.15189086447363 0.62500000000000 0.22436174171209 22.990 > 1 3 Na 0.15189086447363 0.12500000000000 0.72436174171209 22.990 > 1 4 Na 0.15189086447363 0.62500000000000 0.72436174171209 22.990 > 1 5 Na 0.34810913552637 0.37500000000000 0.47436174171209 22.990 > 2 6 Na 0.34810913552637 0.87500000000000 0.47436174171209 22.990 > 2 7 Na 0.34810913552637 0.37500000000000 0.97436174171209 22.990 > 2 8 Na 0.34810913552637 0.87500000000000 0.97436174171209 22.990 > 2 9 Na 0.84810913552637 0.37500000000000 0.27563825828791 22.990 > 3 10 Na 0.84810913552637 0.87500000000000 0.27563825828791 22.990 > 3 11 Na 0.84810913552637 0.37500000000000 0.77563825828791 22.990 > 3 12 Na 0.84810913552637 0.87500000000000 0.77563825828791 22.990 > 3 13 Na 0.65189086447363 0.12500000000000 0.02563825828791 22.990 > 4 14 Na 0.65189086447363 0.62500000000000 0.02563825828791 22.990 > 4 15 Na 0.65189086447363 0.12500000000000 0.52563825828791 22.990 > 4 16 Na 0.65189086447363 0.62500000000000 0.52563825828791 22.990 > 4 *17 Al 0.89912401104034 0.12500000000000 0.15078546695276 26.982 > 5 18 Al 0.89912401104034 0.62500000000000 0.15078546695276 26.982 > 5 19 Al 0.89912401104034 0.12500000000000 0.65078546695276 26.982 > 5 20 Al 0.89912401104034 0.62500000000000 0.65078546695276 26.982 > 5 21 Al 0.60087598895966 0.37500000000000 0.40078546695276 26.982 > 6 22 Al 0.60087598895966 0.87500000000000 0.40078546695276 26.982 > 6 23 Al 0.60087598895966 0.37500000000000 0.90078546695276 26.982 > 6 24 Al 0.60087598895966 0.87500000000000 0.90078546695276 26.982 > 6 25 Al 0.10087598895966 0.37500000000000 0.34921453304724 26.982 > 7 26 Al 0.10087598895966 0.87500000000000 0.34921453304724 26.982 > 7 27 Al 0.10087598895966 0.37500000000000 0.84921453304724 26.982 > 7 28 Al 0.10087598895966 0.87500000000000 0.84921453304724 26.982 > 7 29 Al 0.39912401104034 0.12500000000000 0.09921453304724 26.982 > 8 30 Al 0.39912401104034 0.62500000000000 0.09921453304724 26.982 > 8 31 Al 0.39912401104034 0.12500000000000 0.59921453304724 26.982 > 8 32 Al 0.39912401104034 0.62500000000000 0.59921453304724 26.982 > 8 *33 I 0.03795358960734 0.12500000000000 0.05824862943929 126.904 > 9 34 I 0.03795358960734 0.62500000000000 0.05824862943929 126.904 > 9 35 I 0.03795358960734 0.12500000000000 0.55824862943929 126.904 > 9 36 I 0.03795358960734 0.62500000000000 0.55824862943929 126.904 > 9 37 I 0.46204641039266 0.37500000000000 0.30824862943929 126.904 > 10 38 I 0.46204641039266 0.87500000000000 0.30824862943929 126.904 > 10 39 I 0.46204641039266 0.37500000000000 0.80824862943929 126.904 > 10 40 I 0.46204641039266 0.87500000000000 0.80824862943929 126.904 > 10 41 I 0.96204641039266 0.37500000000000 0.44175137056071 126.904 > 11 42 I 0.96204641039266 0.87500000000000 0.44175137056071 126.904 > 11 43 I 0.96204641039266 0.37500000000000 0.94175137056071 126.904 > 11 44 I 0.96204641039266 0.87500000000000 0.94175137056071 126.904 > 11 45 I 0.53795358960734 0.12500000000000 0.19175137056071 126.904 > 12 46 I 0.53795358960734 0.62500000000000 0.19175137056071 126.904 > 12 47 I 0.53795358960734 0.12500000000000 0.69175137056071 126.904 > 12 48 I 0.53795358960734 0.62500000000000 0.69175137056071 126.904 > 12 *49 I 0.44749331119568 0.12500000000000 0.44738725884082 126.904 > 13 50 I 0.44749331119568 0.62500000000000 0.44738725884082 126.904 > 13 51 I 0.44749331119568 0.12500000000000 0.94738725884082 126.904 > 13 52 I 0.44749331119568 0.62500000000000 0.94738725884082 126.904 > 13 53 I 0.05250668880432 0.37500000000000 0.19738725884082 126.904 > 14 54 I 0.05250668880432 0.87500000000000 0.19738725884082 126.904 > 14 55 I 0.05250668880432 0.37500000000000 0.69738725884082 126.904 > 14 56 I 0.05250668880432 0.87500000000000 0.69738725884082 126.904 > 14 57 I 0.55250668880432 0.37500000000000 0.05261274115918 126.904 > 15 58 I 0.55250668880432 0.87500000000000 0.05261274115918 126.904 > 15 59 I 0.55250668880432 0.37500000000000 0.55261274115918 126.904 > 15 60 I 0.55250668880432 0.87500000000000 0.55261274115918 126.904 > 15 61 I 0.94749331119568 0.12500000000000 0.30261274115918 126.904 > 16 62 I 0.94749331119568 0.62500000000000 0.30261274115918 126.904 > 16 63 I 0.94749331119568 0.12500000000000 0.80261274115918 126.904 > 16 64 I 0.94749331119568 0.62500000000000 0.80261274115918 126.904 > 16 *65 I 0.20125645451348 0.49993089227547 0.38099710668263 126.904 > 17 66 I 0.20125645451348 0.99993089227548 0.38099710668263 126.904 > 17 67 I 0.20125645451348 0.49993089227547 0.88099710668263 126.904 > 17 68 I 0.20125645451348 0.99993089227548 0.88099710668263 126.904 > 17 69 I 0.29874354548652 0.00006910772453 0.13099710668263 126.904 > 18 70 I 0.29874354548652 0.50006910772452 0.13099710668263 126.904 > 18 71 I 0.29874354548652 0.00006910772453 0.63099710668263 126.904 > 18 72 I 0.29874354548652 0.50006910772452 0.63099710668263 126.904 > 18 73 I 0.79874354548652 0.24993089227547 0.11900289331737 126.904 > 19 74 I 0.79874354548652 0.74993089227548 0.11900289331737 126.904 > 19 75 I 0.79874354548652 0.24993089227547 0.61900289331737 126.904 > 19 76 I 0.79874354548652 0.74993089227548 0.61900289331737 126.904 > 19 77 I 0.70125645451348 0.25006910772453 0.36900289331737 126.904 > 20 78 I 0.70125645451348 0.75006910772452 0.36900289331737 126.904 > 20 79 I 0.70125645451348 0.25006910772453 0.86900289331737 126.904 > 20 80 I 0.70125645451348 0.75006910772452 0.86900289331737 126.904 > 20 81 I 0.79874354548652 0.00006910772453 0.11900289331737 126.904 > 21 82 I 0.79874354548652 0.50006910772452 0.11900289331737 126.904 > 21 83 I 0.79874354548652 0.00006910772453 0.61900289331737 126.904 > 21 84 I 0.79874354548652 0.50006910772452 0.61900289331737 126.904 > 21 85 I 0.70125645451348 0.49993089227547 0.36900289331737 126.904 > 22 86 I 0.70125645451348 0.99993089227548 0.36900289331737 126.904 > 22 87 I 0.70125645451348 0.49993089227547 0.86900289331737 126.904 > 22 88 I 0.70125645451348 0.99993089227548 0.86900289331737 126.904 > 22 89 I 0.20125645451348 0.25006910772453 0.38099710668263 126.904 > 23 90 I 0.20125645451348 0.75006910772452 0.38099710668263 126.904 > 23 91 I 0.20125645451348 0.25006910772453 0.88099710668263 126.904 > 23 92 I 0.20125645451348 0.75006910772452 0.88099710668263 126.904 > 23 93 I 0.29874354548652 0.24993089227547 0.13099710668263 126.904 > 24 94 I 0.29874354548652 0.74993089227548 0.13099710668263 126.904 > 24 95 I 0.29874354548652 0.24993089227547 0.63099710668263 126.904 > 24 96 I 0.29874354548652 0.74993089227548 0.63099710668263 126.904 > 24 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.6431100 0.0000000 0.0000000 0.0000000 3.8456974 0.0000000 0.0000000 0.0000000 3.5358131 -------------------------- Born effective charges -------------------------- 1 Na 1.3536698 0.0000000 -0.1313702 0.0000000 1.2850037 0.0000000 -0.0412467 0.0000000 1.1768018 2 Na 1.3536698 0.0000000 0.1313702 0.0000000 1.2850037 0.0000000 0.0412467 0.0000000 1.1768018 3 Na 1.3536698 0.0000000 -0.1313702 0.0000000 1.2850037 0.0000000 -0.0412467 0.0000000 1.1768018 4 Na 1.3536698 0.0000000 0.1313702 0.0000000 1.2850037 0.0000000 0.0412467 0.0000000 1.1768018 5 Al 2.3269602 0.0000000 -0.0484885 0.0000000 2.4146898 0.0000000 0.0024177 0.0000000 2.1518302 6 Al 2.3269602 0.0000000 0.0484885 0.0000000 2.4146898 0.0000000 -0.0024177 0.0000000 2.1518302 7 Al 2.3269602 0.0000000 -0.0484885 0.0000000 2.4146898 0.0000000 0.0024177 0.0000000 2.1518302 8 Al 2.3269602 0.0000000 0.0484885 0.0000000 2.4146898 0.0000000 -0.0024177 0.0000000 2.1518302 9 I -1.1782476 0.0000000 0.2998684 0.0000000 -0.2449767 0.0000000 0.3060834 0.0000000 -0.8432644 10 I -1.1782476 0.0000000 -0.2998684 0.0000000 -0.2449767 0.0000000 -0.3060834 0.0000000 -0.8432644 11 I -1.1782476 0.0000000 0.2998684 0.0000000 -0.2449767 0.0000000 0.3060834 0.0000000 -0.8432644 12 I -1.1782476 0.0000000 -0.2998684 0.0000000 -0.2449767 0.0000000 -0.3060834 0.0000000 -0.8432644 13 I -0.8075092 0.0000000 0.1257600 0.0000000 -0.4734137 0.0000000 0.1904810 0.0000000 -1.2282998 14 I -0.8075092 0.0000000 -0.1257600 0.0000000 -0.4734137 0.0000000 -0.1904810 0.0000000 -1.2282998 15 I -0.8075092 0.0000000 0.1257600 0.0000000 -0.4734137 0.0000000 0.1904810 0.0000000 -1.2282998 16 I -0.8075092 0.0000000 -0.1257600 0.0000000 -0.4734137 0.0000000 -0.1904810 0.0000000 -1.2282998 17 I -0.8474366 -0.3080047 -0.1872945 -0.4457503 -1.4906515 0.0375369 -0.1981749 0.0391478 -0.6285339 18 I -0.8474366 -0.3080047 0.1872945 -0.4457503 -1.4906515 -0.0375369 0.1981749 -0.0391478 -0.6285339 19 I -0.8474366 0.3080047 -0.1872945 0.4457503 -1.4906515 -0.0375369 -0.1981749 -0.0391478 -0.6285339 20 I -0.8474366 0.3080047 0.1872945 0.4457503 -1.4906515 0.0375369 0.1981749 0.0391478 -0.6285339 21 I -0.8474366 -0.3080047 -0.1872945 -0.4457503 -1.4906515 0.0375369 -0.1981749 0.0391478 -0.6285339 22 I -0.8474366 -0.3080047 0.1872945 -0.4457503 -1.4906515 -0.0375369 0.1981749 -0.0391478 -0.6285339 23 I -0.8474366 0.3080047 -0.1872945 0.4457503 -1.4906515 -0.0375369 -0.1981749 -0.0391478 -0.6285339 24 I -0.8474366 0.3080047 0.1872945 0.4457503 -1.4906515 0.0375369 0.1981749 0.0391478 -0.6285339 ---------------------------------------------------------------------------- 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: 288/288 Permutation basis: 10656/10656 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1418 Number of blocks in projector: 1418 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 352 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 224 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 224 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 206 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 206 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 206 Use standard eigh solver. Tree of FC basis block matrices: - (1418, 1389), data: False |-- (206, 201), data: True |-- (206, 201), data: True |-- (206, 201), data: True |-- (224, 222), data: True |-- (224, 222), data: True |-- (352, 342), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 400 - Time: 1.561 Solver_block: 200 / 400 - Time: 1.569 Solver_block: 300 / 400 - Time: 1.568 Solver_block: 400 / 400 - Time: 1.573 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 6.304 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 288/288 Permutation basis: 10656/10656 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1418 Number of blocks in projector: 1418 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 352 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 224 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 224 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 206 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 206 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 206 Use standard eigh solver. Tree of FC basis block matrices: - (1418, 1389), data: False |-- (206, 201), data: True |-- (206, 201), data: True |-- (206, 201), data: True |-- (224, 222), data: True |-- (224, 222), data: True |-- (352, 342), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 08:03:25]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:03:26]------------------------- 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 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 14.731384150000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.128367170000001 0.000000000000000 c 0.000000000000000 0.000000000000000 8.057153150000000 Atomic positions (fractional): 1 Na 0.15189086447363 0.25000000000000 0.44872348342418 22.990 2 Na 0.34810913552637 0.75000000000000 0.94872348342418 22.990 3 Na 0.84810913552637 0.75000000000000 0.55127651657582 22.990 4 Na 0.65189086447363 0.25000000000000 0.05127651657582 22.990 5 Al 0.89912401104034 0.25000000000000 0.30157093390552 26.982 6 Al 0.60087598895966 0.75000000000000 0.80157093390552 26.982 7 Al 0.10087598895966 0.75000000000000 0.69842906609448 26.982 8 Al 0.39912401104034 0.25000000000000 0.19842906609448 26.982 9 I 0.03795358960734 0.25000000000000 0.11649725887857 126.904 10 I 0.46204641039266 0.75000000000000 0.61649725887857 126.904 11 I 0.96204641039266 0.75000000000000 0.88350274112143 126.904 12 I 0.53795358960734 0.25000000000000 0.38350274112143 126.904 13 I 0.44749331119568 0.25000000000000 0.89477451768164 126.904 14 I 0.05250668880432 0.75000000000000 0.39477451768164 126.904 15 I 0.55250668880432 0.75000000000000 0.10522548231836 126.904 16 I 0.94749331119568 0.25000000000000 0.60522548231836 126.904 17 I 0.20125645451348 0.99986178455095 0.76199421336526 126.904 18 I 0.29874354548652 0.00013821544905 0.26199421336526 126.904 19 I 0.79874354548652 0.49986178455095 0.23800578663474 126.904 20 I 0.70125645451348 0.50013821544905 0.73800578663474 126.904 21 I 0.79874354548652 0.00013821544905 0.23800578663474 126.904 22 I 0.70125645451348 0.99986178455095 0.73800578663474 126.904 23 I 0.20125645451348 0.50013821544905 0.76199421336526 126.904 24 I 0.29874354548652 0.49986178455095 0.26199421336526 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.731384150000000 0.000000000000000 0.000000000000000 b 0.000000000000000 16.256734340000001 0.000000000000000 c 0.000000000000000 0.000000000000000 16.114306299999999 Atomic positions (fractional): 1 Na 0.15189086447363 0.12500000000000 0.22436174171209 22.990 > 1 2 Na 0.15189086447363 0.62500000000000 0.22436174171209 22.990 > 1 3 Na 0.15189086447363 0.12500000000000 0.72436174171209 22.990 > 1 4 Na 0.15189086447363 0.62500000000000 0.72436174171209 22.990 > 1 5 Na 0.34810913552637 0.37500000000000 0.47436174171209 22.990 > 5 6 Na 0.34810913552637 0.87500000000000 0.47436174171209 22.990 > 5 7 Na 0.34810913552637 0.37500000000000 0.97436174171209 22.990 > 5 8 Na 0.34810913552637 0.87500000000000 0.97436174171209 22.990 > 5 9 Na 0.84810913552637 0.37500000000000 0.27563825828791 22.990 > 9 10 Na 0.84810913552637 0.87500000000000 0.27563825828791 22.990 > 9 11 Na 0.84810913552637 0.37500000000000 0.77563825828791 22.990 > 9 12 Na 0.84810913552637 0.87500000000000 0.77563825828791 22.990 > 9 13 Na 0.65189086447363 0.12500000000000 0.02563825828791 22.990 > 13 14 Na 0.65189086447363 0.62500000000000 0.02563825828791 22.990 > 13 15 Na 0.65189086447363 0.12500000000000 0.52563825828791 22.990 > 13 16 Na 0.65189086447363 0.62500000000000 0.52563825828791 22.990 > 13 17 Al 0.89912401104034 0.12500000000000 0.15078546695276 26.982 > 17 18 Al 0.89912401104034 0.62500000000000 0.15078546695276 26.982 > 17 19 Al 0.89912401104034 0.12500000000000 0.65078546695276 26.982 > 17 20 Al 0.89912401104034 0.62500000000000 0.65078546695276 26.982 > 17 21 Al 0.60087598895966 0.37500000000000 0.40078546695276 26.982 > 21 22 Al 0.60087598895966 0.87500000000000 0.40078546695276 26.982 > 21 23 Al 0.60087598895966 0.37500000000000 0.90078546695276 26.982 > 21 24 Al 0.60087598895966 0.87500000000000 0.90078546695276 26.982 > 21 25 Al 0.10087598895966 0.37500000000000 0.34921453304724 26.982 > 25 26 Al 0.10087598895966 0.87500000000000 0.34921453304724 26.982 > 25 27 Al 0.10087598895966 0.37500000000000 0.84921453304724 26.982 > 25 28 Al 0.10087598895966 0.87500000000000 0.84921453304724 26.982 > 25 29 Al 0.39912401104034 0.12500000000000 0.09921453304724 26.982 > 29 30 Al 0.39912401104034 0.62500000000000 0.09921453304724 26.982 > 29 31 Al 0.39912401104034 0.12500000000000 0.59921453304724 26.982 > 29 32 Al 0.39912401104034 0.62500000000000 0.59921453304724 26.982 > 29 33 I 0.03795358960734 0.12500000000000 0.05824862943929 126.904 > 33 34 I 0.03795358960734 0.62500000000000 0.05824862943929 126.904 > 33 35 I 0.03795358960734 0.12500000000000 0.55824862943929 126.904 > 33 36 I 0.03795358960734 0.62500000000000 0.55824862943929 126.904 > 33 37 I 0.46204641039266 0.37500000000000 0.30824862943929 126.904 > 37 38 I 0.46204641039266 0.87500000000000 0.30824862943929 126.904 > 37 39 I 0.46204641039266 0.37500000000000 0.80824862943929 126.904 > 37 40 I 0.46204641039266 0.87500000000000 0.80824862943929 126.904 > 37 41 I 0.96204641039266 0.37500000000000 0.44175137056071 126.904 > 41 42 I 0.96204641039266 0.87500000000000 0.44175137056071 126.904 > 41 43 I 0.96204641039266 0.37500000000000 0.94175137056071 126.904 > 41 44 I 0.96204641039266 0.87500000000000 0.94175137056071 126.904 > 41 45 I 0.53795358960734 0.12500000000000 0.19175137056071 126.904 > 45 46 I 0.53795358960734 0.62500000000000 0.19175137056071 126.904 > 45 47 I 0.53795358960734 0.12500000000000 0.69175137056071 126.904 > 45 48 I 0.53795358960734 0.62500000000000 0.69175137056071 126.904 > 45 49 I 0.44749331119568 0.12500000000000 0.44738725884082 126.904 > 49 50 I 0.44749331119568 0.62500000000000 0.44738725884082 126.904 > 49 51 I 0.44749331119568 0.12500000000000 0.94738725884082 126.904 > 49 52 I 0.44749331119568 0.62500000000000 0.94738725884082 126.904 > 49 53 I 0.05250668880432 0.37500000000000 0.19738725884082 126.904 > 53 54 I 0.05250668880432 0.87500000000000 0.19738725884082 126.904 > 53 55 I 0.05250668880432 0.37500000000000 0.69738725884082 126.904 > 53 56 I 0.05250668880432 0.87500000000000 0.69738725884082 126.904 > 53 57 I 0.55250668880432 0.37500000000000 0.05261274115918 126.904 > 57 58 I 0.55250668880432 0.87500000000000 0.05261274115918 126.904 > 57 59 I 0.55250668880432 0.37500000000000 0.55261274115918 126.904 > 57 60 I 0.55250668880432 0.87500000000000 0.55261274115918 126.904 > 57 61 I 0.94749331119568 0.12500000000000 0.30261274115918 126.904 > 61 62 I 0.94749331119568 0.62500000000000 0.30261274115918 126.904 > 61 63 I 0.94749331119568 0.12500000000000 0.80261274115918 126.904 > 61 64 I 0.94749331119568 0.62500000000000 0.80261274115918 126.904 > 61 65 I 0.20125645451348 0.49993089227547 0.38099710668263 126.904 > 65 66 I 0.20125645451348 0.99993089227548 0.38099710668263 126.904 > 65 67 I 0.20125645451348 0.49993089227547 0.88099710668263 126.904 > 65 68 I 0.20125645451348 0.99993089227548 0.88099710668263 126.904 > 65 69 I 0.29874354548652 0.00006910772453 0.13099710668263 126.904 > 69 70 I 0.29874354548652 0.50006910772452 0.13099710668263 126.904 > 69 71 I 0.29874354548652 0.00006910772453 0.63099710668263 126.904 > 69 72 I 0.29874354548652 0.50006910772452 0.63099710668263 126.904 > 69 73 I 0.79874354548652 0.24993089227547 0.11900289331737 126.904 > 73 74 I 0.79874354548652 0.74993089227548 0.11900289331737 126.904 > 73 75 I 0.79874354548652 0.24993089227547 0.61900289331737 126.904 > 73 76 I 0.79874354548652 0.74993089227548 0.61900289331737 126.904 > 73 77 I 0.70125645451348 0.25006910772453 0.36900289331737 126.904 > 77 78 I 0.70125645451348 0.75006910772452 0.36900289331737 126.904 > 77 79 I 0.70125645451348 0.25006910772453 0.86900289331737 126.904 > 77 80 I 0.70125645451348 0.75006910772452 0.86900289331737 126.904 > 77 81 I 0.79874354548652 0.00006910772453 0.11900289331737 126.904 > 81 82 I 0.79874354548652 0.50006910772452 0.11900289331737 126.904 > 81 83 I 0.79874354548652 0.00006910772453 0.61900289331737 126.904 > 81 84 I 0.79874354548652 0.50006910772452 0.61900289331737 126.904 > 81 85 I 0.70125645451348 0.49993089227547 0.36900289331737 126.904 > 85 86 I 0.70125645451348 0.99993089227548 0.36900289331737 126.904 > 85 87 I 0.70125645451348 0.49993089227547 0.86900289331737 126.904 > 85 88 I 0.70125645451348 0.99993089227548 0.86900289331737 126.904 > 85 89 I 0.20125645451348 0.25006910772453 0.38099710668263 126.904 > 89 90 I 0.20125645451348 0.75006910772452 0.38099710668263 126.904 > 89 91 I 0.20125645451348 0.25006910772453 0.88099710668263 126.904 > 89 92 I 0.20125645451348 0.75006910772452 0.88099710668263 126.904 > 89 93 I 0.29874354548652 0.24993089227547 0.13099710668263 126.904 > 93 94 I 0.29874354548652 0.74993089227548 0.13099710668263 126.904 > 93 95 I 0.29874354548652 0.24993089227547 0.63099710668263 126.904 > 93 96 I 0.29874354548652 0.74993089227548 0.63099710668263 126.904 > 93 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.6431100 0.0000000 0.0000000 0.0000000 3.8456974 0.0000000 0.0000000 0.0000000 3.5358131 -------------------------- Born effective charges -------------------------- 1 Na 1.3536698 0.0000000 -0.1313702 0.0000000 1.2850037 0.0000000 -0.0412467 0.0000000 1.1768018 2 Na 1.3536698 0.0000000 0.1313702 0.0000000 1.2850037 0.0000000 0.0412467 0.0000000 1.1768018 3 Na 1.3536698 0.0000000 -0.1313702 0.0000000 1.2850037 0.0000000 -0.0412467 0.0000000 1.1768018 4 Na 1.3536698 0.0000000 0.1313702 0.0000000 1.2850037 0.0000000 0.0412467 0.0000000 1.1768018 5 Al 2.3269602 0.0000000 -0.0484885 0.0000000 2.4146898 0.0000000 0.0024177 0.0000000 2.1518302 6 Al 2.3269602 0.0000000 0.0484885 0.0000000 2.4146898 0.0000000 -0.0024177 0.0000000 2.1518302 7 Al 2.3269602 0.0000000 -0.0484885 0.0000000 2.4146898 0.0000000 0.0024177 0.0000000 2.1518302 8 Al 2.3269602 0.0000000 0.0484885 0.0000000 2.4146898 0.0000000 -0.0024177 0.0000000 2.1518302 9 I -1.1782476 0.0000000 0.2998684 0.0000000 -0.2449767 0.0000000 0.3060834 0.0000000 -0.8432644 10 I -1.1782476 0.0000000 -0.2998684 0.0000000 -0.2449767 0.0000000 -0.3060834 0.0000000 -0.8432644 11 I -1.1782476 0.0000000 0.2998684 0.0000000 -0.2449767 0.0000000 0.3060834 0.0000000 -0.8432644 12 I -1.1782476 0.0000000 -0.2998684 0.0000000 -0.2449767 0.0000000 -0.3060834 0.0000000 -0.8432644 13 I -0.8075092 0.0000000 0.1257600 0.0000000 -0.4734137 0.0000000 0.1904810 0.0000000 -1.2282998 14 I -0.8075092 0.0000000 -0.1257600 0.0000000 -0.4734137 0.0000000 -0.1904810 0.0000000 -1.2282998 15 I -0.8075092 0.0000000 0.1257600 0.0000000 -0.4734137 0.0000000 0.1904810 0.0000000 -1.2282998 16 I -0.8075092 0.0000000 -0.1257600 0.0000000 -0.4734137 0.0000000 -0.1904810 0.0000000 -1.2282998 17 I -0.8474366 -0.3080047 -0.1872945 -0.4457503 -1.4906515 0.0375369 -0.1981749 0.0391478 -0.6285339 18 I -0.8474366 -0.3080047 0.1872945 -0.4457503 -1.4906515 -0.0375369 0.1981749 -0.0391478 -0.6285339 19 I -0.8474366 0.3080047 -0.1872945 0.4457503 -1.4906515 -0.0375369 -0.1981749 -0.0391478 -0.6285339 20 I -0.8474366 0.3080047 0.1872945 0.4457503 -1.4906515 0.0375369 0.1981749 0.0391478 -0.6285339 21 I -0.8474366 -0.3080047 -0.1872945 -0.4457503 -1.4906515 0.0375369 -0.1981749 0.0391478 -0.6285339 22 I -0.8474366 -0.3080047 0.1872945 -0.4457503 -1.4906515 -0.0375369 0.1981749 -0.0391478 -0.6285339 23 I -0.8474366 0.3080047 -0.1872945 0.4457503 -1.4906515 -0.0375369 -0.1981749 -0.0391478 -0.6285339 24 I -0.8474366 0.3080047 0.1872945 0.4457503 -1.4906515 0.0375369 0.1981749 0.0391478 -0.6285339 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000001 (xxx) -0.00000001 (xxx) -0.00000001 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xy) 0.00000000 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:03:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:03:41]------------------------- 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 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 14.731384150000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.128367170000001 0.000000000000000 c 0.000000000000000 0.000000000000000 8.057153150000000 Atomic positions (fractional): 1 Na 0.15189086447363 0.25000000000000 0.44872348342418 22.990 2 Na 0.34810913552637 0.75000000000000 0.94872348342418 22.990 3 Na 0.84810913552637 0.75000000000000 0.55127651657582 22.990 4 Na 0.65189086447363 0.25000000000000 0.05127651657582 22.990 5 Al 0.89912401104034 0.25000000000000 0.30157093390552 26.982 6 Al 0.60087598895966 0.75000000000000 0.80157093390552 26.982 7 Al 0.10087598895966 0.75000000000000 0.69842906609448 26.982 8 Al 0.39912401104034 0.25000000000000 0.19842906609448 26.982 9 I 0.03795358960734 0.25000000000000 0.11649725887857 126.904 10 I 0.46204641039266 0.75000000000000 0.61649725887857 126.904 11 I 0.96204641039266 0.75000000000000 0.88350274112143 126.904 12 I 0.53795358960734 0.25000000000000 0.38350274112143 126.904 13 I 0.44749331119568 0.25000000000000 0.89477451768164 126.904 14 I 0.05250668880432 0.75000000000000 0.39477451768164 126.904 15 I 0.55250668880432 0.75000000000000 0.10522548231836 126.904 16 I 0.94749331119568 0.25000000000000 0.60522548231836 126.904 17 I 0.20125645451348 0.99986178455095 0.76199421336526 126.904 18 I 0.29874354548652 0.00013821544905 0.26199421336526 126.904 19 I 0.79874354548652 0.49986178455095 0.23800578663474 126.904 20 I 0.70125645451348 0.50013821544905 0.73800578663474 126.904 21 I 0.79874354548652 0.00013821544905 0.23800578663474 126.904 22 I 0.70125645451348 0.99986178455095 0.73800578663474 126.904 23 I 0.20125645451348 0.50013821544905 0.76199421336526 126.904 24 I 0.29874354548652 0.49986178455095 0.26199421336526 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.731384150000000 0.000000000000000 0.000000000000000 b 0.000000000000000 16.256734340000001 0.000000000000000 c 0.000000000000000 0.000000000000000 16.114306299999999 Atomic positions (fractional): 1 Na 0.15189086447363 0.12500000000000 0.22436174171209 22.990 > 1 2 Na 0.15189086447363 0.62500000000000 0.22436174171209 22.990 > 1 3 Na 0.15189086447363 0.12500000000000 0.72436174171209 22.990 > 1 4 Na 0.15189086447363 0.62500000000000 0.72436174171209 22.990 > 1 5 Na 0.34810913552637 0.37500000000000 0.47436174171209 22.990 > 5 6 Na 0.34810913552637 0.87500000000000 0.47436174171209 22.990 > 5 7 Na 0.34810913552637 0.37500000000000 0.97436174171209 22.990 > 5 8 Na 0.34810913552637 0.87500000000000 0.97436174171209 22.990 > 5 9 Na 0.84810913552637 0.37500000000000 0.27563825828791 22.990 > 9 10 Na 0.84810913552637 0.87500000000000 0.27563825828791 22.990 > 9 11 Na 0.84810913552637 0.37500000000000 0.77563825828791 22.990 > 9 12 Na 0.84810913552637 0.87500000000000 0.77563825828791 22.990 > 9 13 Na 0.65189086447363 0.12500000000000 0.02563825828791 22.990 > 13 14 Na 0.65189086447363 0.62500000000000 0.02563825828791 22.990 > 13 15 Na 0.65189086447363 0.12500000000000 0.52563825828791 22.990 > 13 16 Na 0.65189086447363 0.62500000000000 0.52563825828791 22.990 > 13 17 Al 0.89912401104034 0.12500000000000 0.15078546695276 26.982 > 17 18 Al 0.89912401104034 0.62500000000000 0.15078546695276 26.982 > 17 19 Al 0.89912401104034 0.12500000000000 0.65078546695276 26.982 > 17 20 Al 0.89912401104034 0.62500000000000 0.65078546695276 26.982 > 17 21 Al 0.60087598895966 0.37500000000000 0.40078546695276 26.982 > 21 22 Al 0.60087598895966 0.87500000000000 0.40078546695276 26.982 > 21 23 Al 0.60087598895966 0.37500000000000 0.90078546695276 26.982 > 21 24 Al 0.60087598895966 0.87500000000000 0.90078546695276 26.982 > 21 25 Al 0.10087598895966 0.37500000000000 0.34921453304724 26.982 > 25 26 Al 0.10087598895966 0.87500000000000 0.34921453304724 26.982 > 25 27 Al 0.10087598895966 0.37500000000000 0.84921453304724 26.982 > 25 28 Al 0.10087598895966 0.87500000000000 0.84921453304724 26.982 > 25 29 Al 0.39912401104034 0.12500000000000 0.09921453304724 26.982 > 29 30 Al 0.39912401104034 0.62500000000000 0.09921453304724 26.982 > 29 31 Al 0.39912401104034 0.12500000000000 0.59921453304724 26.982 > 29 32 Al 0.39912401104034 0.62500000000000 0.59921453304724 26.982 > 29 33 I 0.03795358960734 0.12500000000000 0.05824862943929 126.904 > 33 34 I 0.03795358960734 0.62500000000000 0.05824862943929 126.904 > 33 35 I 0.03795358960734 0.12500000000000 0.55824862943929 126.904 > 33 36 I 0.03795358960734 0.62500000000000 0.55824862943929 126.904 > 33 37 I 0.46204641039266 0.37500000000000 0.30824862943929 126.904 > 37 38 I 0.46204641039266 0.87500000000000 0.30824862943929 126.904 > 37 39 I 0.46204641039266 0.37500000000000 0.80824862943929 126.904 > 37 40 I 0.46204641039266 0.87500000000000 0.80824862943929 126.904 > 37 41 I 0.96204641039266 0.37500000000000 0.44175137056071 126.904 > 41 42 I 0.96204641039266 0.87500000000000 0.44175137056071 126.904 > 41 43 I 0.96204641039266 0.37500000000000 0.94175137056071 126.904 > 41 44 I 0.96204641039266 0.87500000000000 0.94175137056071 126.904 > 41 45 I 0.53795358960734 0.12500000000000 0.19175137056071 126.904 > 45 46 I 0.53795358960734 0.62500000000000 0.19175137056071 126.904 > 45 47 I 0.53795358960734 0.12500000000000 0.69175137056071 126.904 > 45 48 I 0.53795358960734 0.62500000000000 0.69175137056071 126.904 > 45 49 I 0.44749331119568 0.12500000000000 0.44738725884082 126.904 > 49 50 I 0.44749331119568 0.62500000000000 0.44738725884082 126.904 > 49 51 I 0.44749331119568 0.12500000000000 0.94738725884082 126.904 > 49 52 I 0.44749331119568 0.62500000000000 0.94738725884082 126.904 > 49 53 I 0.05250668880432 0.37500000000000 0.19738725884082 126.904 > 53 54 I 0.05250668880432 0.87500000000000 0.19738725884082 126.904 > 53 55 I 0.05250668880432 0.37500000000000 0.69738725884082 126.904 > 53 56 I 0.05250668880432 0.87500000000000 0.69738725884082 126.904 > 53 57 I 0.55250668880432 0.37500000000000 0.05261274115918 126.904 > 57 58 I 0.55250668880432 0.87500000000000 0.05261274115918 126.904 > 57 59 I 0.55250668880432 0.37500000000000 0.55261274115918 126.904 > 57 60 I 0.55250668880432 0.87500000000000 0.55261274115918 126.904 > 57 61 I 0.94749331119568 0.12500000000000 0.30261274115918 126.904 > 61 62 I 0.94749331119568 0.62500000000000 0.30261274115918 126.904 > 61 63 I 0.94749331119568 0.12500000000000 0.80261274115918 126.904 > 61 64 I 0.94749331119568 0.62500000000000 0.80261274115918 126.904 > 61 65 I 0.20125645451348 0.49993089227547 0.38099710668263 126.904 > 65 66 I 0.20125645451348 0.99993089227548 0.38099710668263 126.904 > 65 67 I 0.20125645451348 0.49993089227547 0.88099710668263 126.904 > 65 68 I 0.20125645451348 0.99993089227548 0.88099710668263 126.904 > 65 69 I 0.29874354548652 0.00006910772453 0.13099710668263 126.904 > 69 70 I 0.29874354548652 0.50006910772452 0.13099710668263 126.904 > 69 71 I 0.29874354548652 0.00006910772453 0.63099710668263 126.904 > 69 72 I 0.29874354548652 0.50006910772452 0.63099710668263 126.904 > 69 73 I 0.79874354548652 0.24993089227547 0.11900289331737 126.904 > 73 74 I 0.79874354548652 0.74993089227548 0.11900289331737 126.904 > 73 75 I 0.79874354548652 0.24993089227547 0.61900289331737 126.904 > 73 76 I 0.79874354548652 0.74993089227548 0.61900289331737 126.904 > 73 77 I 0.70125645451348 0.25006910772453 0.36900289331737 126.904 > 77 78 I 0.70125645451348 0.75006910772452 0.36900289331737 126.904 > 77 79 I 0.70125645451348 0.25006910772453 0.86900289331737 126.904 > 77 80 I 0.70125645451348 0.75006910772452 0.86900289331737 126.904 > 77 81 I 0.79874354548652 0.00006910772453 0.11900289331737 126.904 > 81 82 I 0.79874354548652 0.50006910772452 0.11900289331737 126.904 > 81 83 I 0.79874354548652 0.00006910772453 0.61900289331737 126.904 > 81 84 I 0.79874354548652 0.50006910772452 0.61900289331737 126.904 > 81 85 I 0.70125645451348 0.49993089227547 0.36900289331737 126.904 > 85 86 I 0.70125645451348 0.99993089227548 0.36900289331737 126.904 > 85 87 I 0.70125645451348 0.49993089227547 0.86900289331737 126.904 > 85 88 I 0.70125645451348 0.99993089227548 0.86900289331737 126.904 > 85 89 I 0.20125645451348 0.25006910772453 0.38099710668263 126.904 > 89 90 I 0.20125645451348 0.75006910772452 0.38099710668263 126.904 > 89 91 I 0.20125645451348 0.25006910772453 0.88099710668263 126.904 > 89 92 I 0.20125645451348 0.75006910772452 0.88099710668263 126.904 > 89 93 I 0.29874354548652 0.24993089227547 0.13099710668263 126.904 > 93 94 I 0.29874354548652 0.74993089227548 0.13099710668263 126.904 > 93 95 I 0.29874354548652 0.24993089227547 0.63099710668263 126.904 > 93 96 I 0.29874354548652 0.74993089227548 0.63099710668263 126.904 > 93 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.6431100 0.0000000 0.0000000 0.0000000 3.8456974 0.0000000 0.0000000 0.0000000 3.5358131 -------------------------- Born effective charges -------------------------- 1 Na 1.3536698 0.0000000 -0.1313702 0.0000000 1.2850037 0.0000000 -0.0412467 0.0000000 1.1768018 2 Na 1.3536698 0.0000000 0.1313702 0.0000000 1.2850037 0.0000000 0.0412467 0.0000000 1.1768018 3 Na 1.3536698 0.0000000 -0.1313702 0.0000000 1.2850037 0.0000000 -0.0412467 0.0000000 1.1768018 4 Na 1.3536698 0.0000000 0.1313702 0.0000000 1.2850037 0.0000000 0.0412467 0.0000000 1.1768018 5 Al 2.3269602 0.0000000 -0.0484885 0.0000000 2.4146898 0.0000000 0.0024177 0.0000000 2.1518302 6 Al 2.3269602 0.0000000 0.0484885 0.0000000 2.4146898 0.0000000 -0.0024177 0.0000000 2.1518302 7 Al 2.3269602 0.0000000 -0.0484885 0.0000000 2.4146898 0.0000000 0.0024177 0.0000000 2.1518302 8 Al 2.3269602 0.0000000 0.0484885 0.0000000 2.4146898 0.0000000 -0.0024177 0.0000000 2.1518302 9 I -1.1782476 0.0000000 0.2998684 0.0000000 -0.2449767 0.0000000 0.3060834 0.0000000 -0.8432644 10 I -1.1782476 0.0000000 -0.2998684 0.0000000 -0.2449767 0.0000000 -0.3060834 0.0000000 -0.8432644 11 I -1.1782476 0.0000000 0.2998684 0.0000000 -0.2449767 0.0000000 0.3060834 0.0000000 -0.8432644 12 I -1.1782476 0.0000000 -0.2998684 0.0000000 -0.2449767 0.0000000 -0.3060834 0.0000000 -0.8432644 13 I -0.8075092 0.0000000 0.1257600 0.0000000 -0.4734137 0.0000000 0.1904810 0.0000000 -1.2282998 14 I -0.8075092 0.0000000 -0.1257600 0.0000000 -0.4734137 0.0000000 -0.1904810 0.0000000 -1.2282998 15 I -0.8075092 0.0000000 0.1257600 0.0000000 -0.4734137 0.0000000 0.1904810 0.0000000 -1.2282998 16 I -0.8075092 0.0000000 -0.1257600 0.0000000 -0.4734137 0.0000000 -0.1904810 0.0000000 -1.2282998 17 I -0.8474366 -0.3080047 -0.1872945 -0.4457503 -1.4906515 0.0375369 -0.1981749 0.0391478 -0.6285339 18 I -0.8474366 -0.3080047 0.1872945 -0.4457503 -1.4906515 -0.0375369 0.1981749 -0.0391478 -0.6285339 19 I -0.8474366 0.3080047 -0.1872945 0.4457503 -1.4906515 -0.0375369 -0.1981749 -0.0391478 -0.6285339 20 I -0.8474366 0.3080047 0.1872945 0.4457503 -1.4906515 0.0375369 0.1981749 0.0391478 -0.6285339 21 I -0.8474366 -0.3080047 -0.1872945 -0.4457503 -1.4906515 0.0375369 -0.1981749 0.0391478 -0.6285339 22 I -0.8474366 -0.3080047 0.1872945 -0.4457503 -1.4906515 -0.0375369 0.1981749 -0.0391478 -0.6285339 23 I -0.8474366 0.3080047 -0.1872945 0.4457503 -1.4906515 -0.0375369 -0.1981749 -0.0391478 -0.6285339 24 I -0.8474366 0.3080047 0.1872945 0.4457503 -1.4906515 0.0375369 0.1981749 0.0391478 -0.6285339 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (xxx) -0.00000001 (xxx) -0.00000001 (xxx) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 3 6 6 ] 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: 0.42, Number of G-points: 301, Lambda: 0.08 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/32) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 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 0.215 ( 0.000 0.000 0.000) 0.000 0.343 ( 0.000 0.000 0.000) 0.000 0.369 ( 0.000 0.000 0.000) 0.000 0.394 ( 0.000 0.000 0.000) 0.000 0.428 ( 0.000 0.000 0.000) 0.000 0.572 ( 0.000 0.000 0.000) 0.000 0.617 ( 0.000 0.000 0.000) 0.000 0.690 ( 0.000 0.000 0.000) 0.000 0.765 ( 0.000 0.000 0.000) 0.000 0.778 ( 0.000 0.000 0.000) 0.000 0.790 ( 0.000 0.000 0.000) 0.000 0.893 ( 0.000 0.000 0.000) 0.000 0.918 ( 0.000 0.000 0.000) 0.000 0.918 ( 0.000 0.000 0.000) 0.000 0.929 ( 0.000 0.000 0.000) 0.000 0.931 ( 0.000 0.000 0.000) 0.000 0.950 ( 0.000 0.000 0.000) 0.000 0.988 ( 0.000 0.000 0.000) 0.000 1.070 ( 0.000 0.000 0.000) 0.000 1.199 ( 0.000 0.000 0.000) 0.000 1.298 ( 0.000 0.000 0.000) 0.000 1.300 ( 0.000 0.000 0.000) 0.000 1.340 ( 0.000 0.000 0.000) 0.000 1.468 ( 0.000 0.000 0.000) 0.000 1.513 ( 0.000 0.000 0.000) 0.000 1.634 ( 0.000 0.000 0.000) 0.000 1.715 ( 0.000 0.000 0.000) 0.000 1.746 ( 0.000 0.000 0.000) 0.000 1.858 ( 0.000 0.000 0.000) 0.000 1.859 ( 0.000 0.000 0.000) 0.000 1.963 ( 0.000 0.000 0.000) 0.000 2.029 ( 0.000 0.000 0.000) 0.000 2.076 ( 0.000 0.000 0.000) 0.000 2.145 ( 0.000 0.000 0.000) 0.000 2.151 ( 0.000 0.000 0.000) 0.000 2.188 ( 0.000 0.000 0.000) 0.000 2.260 ( 0.000 0.000 0.000) 0.000 2.273 ( 0.000 0.000 0.000) 0.000 2.288 ( 0.000 0.000 0.000) 0.000 2.439 ( 0.000 0.000 0.000) 0.000 2.500 ( 0.000 0.000 0.000) 0.000 2.515 ( 0.000 0.000 0.000) 0.000 2.532 ( 0.000 0.000 0.000) 0.000 2.541 ( 0.000 0.000 0.000) 0.000 2.610 ( 0.000 0.000 0.000) 0.000 3.196 ( 0.000 0.000 0.000) 0.000 3.287 ( 0.000 0.000 0.000) 0.000 3.302 ( 0.000 0.000 0.000) 0.000 3.686 ( 0.000 0.000 0.000) 0.000 3.762 ( 0.000 0.000 0.000) 0.000 3.781 ( 0.000 0.000 0.000) 0.000 3.930 ( 0.000 0.000 0.000) 0.000 4.044 ( 0.000 0.000 0.000) 0.000 4.263 ( 0.000 0.000 0.000) 0.000 4.269 ( 0.000 0.000 0.000) 0.000 4.272 ( 0.000 0.000 0.000) 0.000 4.274 ( 0.000 0.000 0.000) 0.000 9.246 ( 0.000 0.000 0.000) 0.000 9.312 ( 0.000 0.000 0.000) 0.000 9.530 ( 0.000 0.000 0.000) 0.000 9.688 ( 0.000 0.000 0.000) 0.000 10.151 ( 0.000 0.000 0.000) 0.000 10.218 ( 0.000 0.000 0.000) 0.000 10.221 ( 0.000 0.000 0.000) 0.000 10.252 ( 0.000 0.000 0.000) 0.000 10.299 ( 0.000 0.000 0.000) 0.000 10.394 ( 0.000 0.000 0.000) 0.000 10.525 ( 0.000 0.000 0.000) 0.000 10.802 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/32) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.182 ( 7.239 0.000 0.000) 7.239 0.261 ( 11.104 0.000 0.000) 11.104 0.273 ( 3.496 0.000 0.000) 3.496 0.323 ( -3.225 0.000 0.000) 3.225 0.355 ( 0.896 0.000 0.000) 0.896 0.381 ( -1.036 0.000 0.000) 1.036 0.382 ( -3.619 0.000 0.000) 3.619 0.424 ( 15.011 0.000 0.000) 15.011 0.503 ( -5.790 0.000 0.000) 5.790 0.607 ( 2.637 0.000 0.000) 2.637 0.666 ( -2.077 0.000 0.000) 2.077 0.779 ( 0.145 0.000 0.000) 0.145 0.785 ( -0.358 0.000 0.000) 0.358 0.795 ( -12.928 0.000 0.000) 12.928 0.802 ( 3.212 0.000 0.000) 3.212 0.881 ( -3.138 0.000 0.000) 3.138 0.917 ( 0.509 0.000 0.000) 0.509 0.920 ( 0.236 0.000 0.000) 0.236 0.926 ( -0.242 0.000 0.000) 0.242 0.929 ( -0.782 0.000 0.000) 0.782 1.021 ( 5.379 0.000 0.000) 5.379 1.099 ( -0.408 0.000 0.000) 0.408 1.211 ( 0.808 0.000 0.000) 0.808 1.256 ( -3.110 0.000 0.000) 3.110 1.308 ( 0.698 0.000 0.000) 0.698 1.328 ( -0.907 0.000 0.000) 0.907 1.481 ( 1.002 0.000 0.000) 1.002 1.504 ( -0.801 0.000 0.000) 0.801 1.626 ( 1.354 0.000 0.000) 1.354 1.681 ( -2.623 0.000 0.000) 2.623 1.843 ( 5.366 0.000 0.000) 5.366 1.854 ( -0.124 0.000 0.000) 0.124 1.856 ( -0.208 0.000 0.000) 0.208 1.935 ( -2.602 0.000 0.000) 2.602 2.046 ( 1.173 0.000 0.000) 1.173 2.069 ( -0.710 0.000 0.000) 0.710 2.159 ( 0.655 0.000 0.000) 0.655 2.171 ( 2.016 0.000 0.000) 2.016 2.177 ( -0.634 0.000 0.000) 0.634 2.231 ( -2.556 0.000 0.000) 2.556 2.277 ( 0.289 0.000 0.000) 0.289 2.284 ( -0.307 0.000 0.000) 0.307 2.451 ( 1.038 0.000 0.000) 1.038 2.482 ( -1.614 0.000 0.000) 1.614 2.510 ( 0.809 0.000 0.000) 0.809 2.530 ( -0.820 0.000 0.000) 0.820 2.569 ( 1.710 0.000 0.000) 1.710 2.599 ( -0.933 0.000 0.000) 0.933 3.220 ( 1.924 0.000 0.000) 1.924 3.271 ( -2.281 0.000 0.000) 2.281 3.723 ( 2.757 0.000 0.000) 2.757 3.768 ( 0.510 0.000 0.000) 0.510 3.773 ( -0.845 0.000 0.000) 0.845 3.793 ( -1.935 0.000 0.000) 1.935 4.042 ( 0.069 0.000 0.000) 0.069 4.043 ( -0.053 0.000 0.000) 0.053 4.264 ( 0.096 0.000 0.000) 0.096 4.267 ( -0.153 0.000 0.000) 0.153 4.274 ( 0.120 0.000 0.000) 0.120 4.276 ( -0.069 0.000 0.000) 0.069 9.256 ( 0.948 0.000 0.000) 0.948 9.287 ( -1.623 0.000 0.000) 1.623 9.577 ( 3.465 0.000 0.000) 3.465 9.654 ( -2.799 0.000 0.000) 2.799 10.174 ( 1.712 0.000 0.000) 1.712 10.209 ( -1.090 0.000 0.000) 1.090 10.228 ( 0.855 0.000 0.000) 0.855 10.260 ( -1.904 0.000 0.000) 1.904 10.435 ( 2.800 0.000 0.000) 2.800 10.497 ( -2.303 0.000 0.000) 2.303 10.787 ( 0.383 0.000 0.000) 0.383 10.797 ( -0.423 0.000 0.000) 0.423 ======================= Grid point 3 (3/32) ======================= q-point: ( 0.00 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.140 ( 0.000 7.729 0.000) 7.729 0.158 ( 0.000 8.009 0.000) 8.009 0.359 ( 0.000 14.424 0.000) 14.424 0.392 ( 0.000 4.150 0.000) 4.150 0.408 ( 0.000 1.362 0.000) 1.362 0.423 ( 0.000 11.082 0.000) 11.082 0.463 ( 0.000 6.593 0.000) 6.593 0.617 ( 0.000 -0.025 0.000) 0.025 0.645 ( 0.000 7.481 0.000) 7.481 0.689 ( 0.000 2.361 0.000) 2.361 0.715 ( 0.000 1.090 0.000) 1.090 0.789 ( 0.000 1.923 0.000) 1.923 0.791 ( 0.000 0.975 0.000) 0.975 0.807 ( 0.000 1.351 0.000) 1.351 0.896 ( 0.000 0.606 0.000) 0.606 0.902 ( 0.000 -1.534 0.000) 1.534 0.930 ( 0.000 1.118 0.000) 1.118 0.949 ( 0.000 0.842 0.000) 0.842 0.976 ( 0.000 5.846 0.000) 5.846 0.983 ( 0.000 2.599 0.000) 2.599 1.001 ( 0.000 1.741 0.000) 1.741 1.088 ( 0.000 1.956 0.000) 1.956 1.153 ( 0.000 -3.628 0.000) 3.628 1.189 ( 0.000 -4.596 0.000) 4.596 1.374 ( 0.000 2.480 0.000) 2.480 1.408 ( 0.000 5.045 0.000) 5.045 1.494 ( 0.000 -0.641 0.000) 0.641 1.522 ( 0.000 0.681 0.000) 0.681 1.608 ( 0.000 -2.102 0.000) 2.102 1.729 ( 0.000 1.322 0.000) 1.322 1.738 ( 0.000 -0.840 0.000) 0.840 1.876 ( 0.000 1.546 0.000) 1.546 1.910 ( 0.000 4.316 0.000) 4.316 1.955 ( 0.000 -0.621 0.000) 0.621 2.083 ( 0.000 1.056 0.000) 1.056 2.086 ( 0.000 0.660 0.000) 0.660 2.148 ( 0.000 0.498 0.000) 0.498 2.153 ( 0.000 0.238 0.000) 0.238 2.180 ( 0.000 -0.586 0.000) 0.586 2.245 ( 0.000 -1.287 0.000) 1.287 2.298 ( 0.000 1.465 0.000) 1.465 2.453 ( 0.000 1.992 0.000) 1.992 2.489 ( 0.000 -1.113 0.000) 1.113 2.508 ( 0.000 -2.046 0.000) 2.046 2.509 ( 0.000 -2.809 0.000) 2.809 2.552 ( 0.000 3.388 0.000) 3.388 2.622 ( 0.000 0.892 0.000) 0.892 2.807 ( 0.000 -0.709 0.000) 0.709 3.201 ( 0.000 0.494 0.000) 0.494 3.280 ( 0.000 -0.601 0.000) 0.601 3.316 ( 0.000 1.426 0.000) 1.426 3.647 ( 0.000 -3.658 0.000) 3.658 3.757 ( 0.000 -0.089 0.000) 0.089 3.771 ( 0.000 -0.763 0.000) 0.763 3.902 ( 0.000 -2.571 0.000) 2.571 4.010 ( 0.000 -3.163 0.000) 3.163 4.254 ( 0.000 -0.829 0.000) 0.829 4.260 ( 0.000 -0.823 0.000) 0.823 4.261 ( 0.000 -0.911 0.000) 0.911 4.264 ( 0.000 -0.902 0.000) 0.902 9.309 ( 0.000 5.671 0.000) 5.671 9.560 ( 0.000 2.818 0.000) 2.818 9.691 ( 0.000 -0.023 0.000) 0.023 9.922 ( 0.000 -3.334 0.000) 3.334 10.146 ( 0.000 -0.527 0.000) 0.527 10.211 ( 0.000 -0.853 0.000) 0.853 10.236 ( 0.000 1.139 0.000) 1.139 10.238 ( 0.000 -1.642 0.000) 1.642 10.288 ( 0.000 -0.504 0.000) 0.504 10.355 ( 0.000 -3.460 0.000) 3.460 10.488 ( 0.000 -2.964 0.000) 2.964 10.728 ( 0.000 -6.505 0.000) 6.505 ======================= Grid point 4 (4/32) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.295 ( 9.032 3.317 0.000) 9.622 0.334 ( 6.448 6.651 0.000) 9.263 0.389 ( 0.509 3.853 0.000) 3.886 0.401 ( -0.506 1.915 0.000) 1.980 0.425 ( -2.409 6.966 0.000) 7.370 0.460 ( 6.792 5.297 0.000) 8.613 0.472 ( 2.834 11.038 0.000) 11.396 0.506 ( -6.875 0.779 0.000) 6.919 0.610 ( -1.928 9.407 0.000) 9.603 0.660 ( 1.049 5.148 0.000) 5.253 0.715 ( -1.526 4.732 0.000) 4.972 0.759 ( -4.088 0.102 0.000) 4.089 0.799 ( 1.688 0.929 0.000) 1.927 0.808 ( 1.130 0.818 0.000) 1.395 0.865 ( -2.687 -0.907 0.000) 2.836 0.870 ( -7.173 4.967 0.000) 8.725 0.910 ( 0.546 -0.425 0.000) 0.691 0.924 ( -0.597 -0.131 0.000) 0.611 0.981 ( 0.541 5.167 0.000) 5.195 0.988 ( 0.033 4.373 0.000) 4.374 1.020 ( 4.872 0.968 0.000) 4.967 1.099 ( -1.019 0.833 0.000) 1.316 1.158 ( 0.350 -3.891 0.000) 3.907 1.174 ( -1.123 -4.837 0.000) 4.965 1.371 ( -0.184 2.914 0.000) 2.920 1.384 ( -1.457 4.251 0.000) 4.494 1.492 ( 0.475 0.260 0.000) 0.541 1.511 ( -0.905 0.445 0.000) 1.008 1.621 ( 2.240 -0.188 0.000) 2.248 1.689 ( -3.030 1.011 0.000) 3.194 1.814 ( 4.469 -1.820 0.000) 4.825 1.878 ( -0.627 0.777 0.000) 0.999 1.913 ( 0.257 4.025 0.000) 4.033 1.932 ( -1.581 0.546 0.000) 1.673 2.081 ( -0.249 1.861 0.000) 1.878 2.084 ( -0.357 1.081 0.000) 1.138 2.143 ( 0.276 -0.384 0.000) 0.473 2.163 ( -0.428 -0.523 0.000) 0.676 2.172 ( 1.201 -0.115 0.000) 1.207 2.220 ( -2.006 -0.878 0.000) 2.190 2.323 ( 2.256 2.643 0.000) 3.474 2.414 ( -6.178 3.822 0.000) 7.264 2.464 ( 0.931 2.058 0.000) 2.259 2.504 ( -3.823 4.875 0.000) 6.195 2.509 ( 0.027 -2.158 0.000) 2.158 2.511 ( -0.137 -0.982 0.000) 0.992 2.582 ( 1.268 2.220 0.000) 2.556 2.611 ( -1.000 1.085 0.000) 1.476 3.229 ( 2.246 0.990 0.000) 2.455 3.286 ( -2.346 1.453 0.000) 2.759 3.634 ( 6.947 -11.128 0.000) 13.118 3.667 ( 1.109 -5.081 0.000) 5.200 3.761 ( 0.303 -0.309 0.000) 0.432 3.769 ( -0.288 -0.716 0.000) 0.772 3.949 ( 3.365 -4.803 0.000) 5.865 4.000 ( -1.073 -3.809 0.000) 3.957 4.255 ( 0.093 -0.829 0.000) 0.834 4.258 ( -0.163 -0.837 0.000) 0.852 4.263 ( 0.094 -0.921 0.000) 0.925 4.264 ( -0.013 -0.920 0.000) 0.920 9.332 ( 2.348 6.436 0.000) 6.851 9.448 ( -8.840 8.303 0.000) 12.127 9.647 ( -1.198 5.389 0.000) 5.520 9.670 ( -1.607 1.006 0.000) 1.896 10.170 ( 1.809 -0.382 0.000) 1.849 10.208 ( -1.247 -0.180 0.000) 1.260 10.224 ( 1.121 -0.499 0.000) 1.227 10.260 ( -1.838 -0.041 0.000) 1.838 10.393 ( 2.804 -3.587 0.000) 4.553 10.458 ( -2.440 -3.197 0.000) 4.022 10.594 ( 9.124 -12.403 0.000) 15.397 10.704 ( -2.314 -7.832 0.000) 8.167 ======================= Grid point 6 (5/32) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.304 ( 0.000 5.970 0.000) 5.970 0.314 ( 0.000 8.965 0.000) 8.965 0.424 ( 0.000 -0.121 0.000) 0.121 0.487 ( 0.000 4.582 0.000) 4.582 0.566 ( 0.000 4.096 0.000) 4.096 0.571 ( 0.000 5.847 0.000) 5.847 0.578 ( 0.000 3.944 0.000) 3.944 0.609 ( 0.000 -0.810 0.000) 0.810 0.654 ( 0.000 -4.119 0.000) 4.119 0.723 ( 0.000 -0.332 0.000) 0.332 0.804 ( 0.000 1.295 0.000) 1.295 0.814 ( 0.000 0.514 0.000) 0.514 0.831 ( 0.000 7.290 0.000) 7.290 0.837 ( 0.000 -0.127 0.000) 0.127 0.863 ( 0.000 -2.086 0.000) 2.086 0.923 ( 0.000 2.163 0.000) 2.163 0.953 ( 0.000 1.050 0.000) 1.050 1.000 ( 0.000 -0.550 0.000) 0.550 1.050 ( 0.000 7.898 0.000) 7.898 1.054 ( 0.000 -4.649 0.000) 4.649 1.066 ( 0.000 -3.672 0.000) 3.672 1.087 ( 0.000 6.356 0.000) 6.356 1.119 ( 0.000 5.307 0.000) 5.307 1.203 ( 0.000 3.506 0.000) 3.506 1.422 ( 0.000 2.006 0.000) 2.006 1.477 ( 0.000 -0.927 0.000) 0.927 1.498 ( 0.000 3.057 0.000) 3.057 1.532 ( 0.000 0.149 0.000) 0.149 1.577 ( 0.000 0.316 0.000) 0.316 1.708 ( 0.000 -2.273 0.000) 2.273 1.766 ( 0.000 2.239 0.000) 2.239 1.881 ( 0.000 -1.956 0.000) 1.956 1.974 ( 0.000 3.275 0.000) 3.275 2.005 ( 0.000 4.236 0.000) 4.236 2.091 ( 0.000 -0.316 0.000) 0.316 2.097 ( 0.000 -0.258 0.000) 0.258 2.161 ( 0.000 0.552 0.000) 0.552 2.165 ( 0.000 0.761 0.000) 0.761 2.170 ( 0.000 -0.317 0.000) 0.317 2.214 ( 0.000 -1.665 0.000) 1.665 2.314 ( 0.000 0.834 0.000) 0.834 2.437 ( 0.000 -3.997 0.000) 3.997 2.463 ( 0.000 -1.199 0.000) 1.199 2.464 ( 0.000 -1.823 0.000) 1.823 2.527 ( 0.000 4.428 0.000) 4.428 2.632 ( 0.000 -0.245 0.000) 0.245 2.637 ( 0.000 4.464 0.000) 4.464 2.780 ( 0.000 -2.003 0.000) 2.003 3.217 ( 0.000 1.009 0.000) 1.009 3.264 ( 0.000 -1.009 0.000) 1.009 3.362 ( 0.000 3.037 0.000) 3.037 3.549 ( 0.000 -5.411 0.000) 5.411 3.759 ( 0.000 -0.106 0.000) 0.106 3.771 ( 0.000 1.712 0.000) 1.712 3.836 ( 0.000 -3.442 0.000) 3.442 3.925 ( 0.000 -4.778 0.000) 4.778 4.236 ( 0.000 -0.767 0.000) 0.767 4.241 ( 0.000 -0.949 0.000) 0.949 4.241 ( 0.000 -0.847 0.000) 0.847 4.243 ( 0.000 -0.950 0.000) 0.950 9.449 ( 0.000 7.231 0.000) 7.231 9.635 ( 0.000 4.259 0.000) 4.259 9.668 ( 0.000 -2.574 0.000) 2.574 9.834 ( 0.000 -4.969 0.000) 4.969 10.134 ( 0.000 -0.364 0.000) 0.364 10.179 ( 0.000 -2.144 0.000) 2.144 10.198 ( 0.000 -1.554 0.000) 1.554 10.240 ( 0.000 -1.851 0.000) 1.851 10.287 ( 0.000 0.200 0.000) 0.200 10.292 ( 0.000 -1.157 0.000) 1.157 10.443 ( 0.000 -0.652 0.000) 0.652 10.580 ( 0.000 -6.917 0.000) 6.917 ======================= Grid point 7 (6/32) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.370 ( 5.229 3.414 0.000) 6.245 0.415 ( 3.840 3.476 0.000) 5.180 0.427 ( 0.303 0.619 0.000) 0.689 0.490 ( 2.045 4.308 0.000) 4.769 0.511 ( -5.962 0.248 0.000) 5.967 0.554 ( -1.344 4.886 0.000) 5.067 0.592 ( 1.734 5.353 0.000) 5.627 0.602 ( 1.644 2.893 0.000) 3.328 0.664 ( 1.399 -0.858 0.000) 1.641 0.744 ( -5.390 1.526 0.000) 5.602 0.762 ( 0.499 -1.241 0.000) 1.338 0.795 ( -1.696 1.293 0.000) 2.133 0.818 ( 2.363 1.001 0.000) 2.566 0.859 ( 1.283 0.547 0.000) 1.395 0.860 ( -1.053 1.890 0.000) 2.164 0.909 ( -2.623 -0.048 0.000) 2.623 0.930 ( 0.759 2.734 0.000) 2.837 0.971 ( -3.036 1.288 0.000) 3.298 1.058 ( 0.970 -1.067 0.000) 1.442 1.068 ( 0.170 -1.297 0.000) 1.308 1.078 ( 1.649 3.950 0.000) 4.280 1.092 ( 0.245 3.319 0.000) 3.328 1.129 ( 1.156 5.566 0.000) 5.685 1.177 ( -2.240 4.352 0.000) 4.895 1.427 ( 0.606 2.400 0.000) 2.476 1.459 ( -2.216 2.869 0.000) 3.625 1.487 ( 0.872 -0.612 0.000) 1.066 1.512 ( -1.217 -0.362 0.000) 1.270 1.632 ( 3.841 1.584 0.000) 4.155 1.722 ( -3.531 2.134 0.000) 4.125 1.765 ( 4.023 -3.092 0.000) 5.074 1.850 ( -2.831 -2.930 0.000) 4.074 1.983 ( 0.729 3.735 0.000) 3.806 1.999 ( -0.513 4.018 0.000) 4.051 2.096 ( 0.148 -0.205 0.000) 0.253 2.101 ( -0.072 -0.242 0.000) 0.252 2.147 ( -0.255 0.743 0.000) 0.786 2.160 ( -0.806 0.154 0.000) 0.821 2.172 ( 0.869 0.018 0.000) 0.869 2.198 ( -1.161 -1.225 0.000) 1.688 2.347 ( 2.708 0.667 0.000) 2.789 2.418 ( -2.930 -0.497 0.000) 2.972 2.449 ( 0.962 -3.400 0.000) 3.534 2.469 ( -0.519 -2.390 0.000) 2.446 2.544 ( 1.689 4.601 0.000) 4.902 2.616 ( -3.364 3.903 0.000) 5.152 2.631 ( -0.044 0.450 0.000) 0.453 2.646 ( -3.542 2.782 0.000) 4.504 3.263 ( 3.330 2.364 0.000) 4.083 3.333 ( -2.415 3.214 0.000) 4.020 3.445 ( 8.355 -7.133 0.000) 10.986 3.542 ( -1.239 -6.453 0.000) 6.571 3.761 ( 0.162 0.265 0.000) 0.311 3.767 ( -0.325 1.203 0.000) 1.246 3.860 ( 2.002 -4.078 0.000) 4.542 3.907 ( -1.623 -4.844 0.000) 5.109 4.237 ( 0.087 -0.757 0.000) 0.762 4.239 ( -0.132 -0.803 0.000) 0.814 4.242 ( 0.094 -0.957 0.000) 0.962 4.244 ( -0.019 -0.952 0.000) 0.952 9.477 ( 2.762 6.985 0.000) 7.511 9.577 ( -5.083 5.131 0.000) 7.222 9.669 ( 0.359 -1.582 0.000) 1.622 9.711 ( -4.449 0.152 0.000) 4.452 10.161 ( 1.965 -0.297 0.000) 1.987 10.201 ( 1.847 -1.763 0.000) 2.553 10.202 ( -1.254 -0.299 0.000) 1.289 10.250 ( -1.966 -1.455 0.000) 2.446 10.323 ( 3.623 -2.008 0.000) 4.142 10.402 ( 7.892 -5.991 0.000) 9.908 10.405 ( -3.082 -1.019 0.000) 3.246 10.537 ( -3.837 -7.266 0.000) 8.217 ======================= Grid point 9 (7/32) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.395 ( 0.000 -2.856 0.000) 2.856 0.395 ( 0.000 2.856 0.000) 2.856 0.493 ( 0.000 -8.112 0.000) 8.112 0.493 ( 0.000 8.112 0.000) 8.112 0.567 ( 0.000 -3.128 0.000) 3.128 0.567 ( 0.000 3.128 0.000) 3.128 0.614 ( 0.000 -0.443 0.000) 0.443 0.614 ( 0.000 0.443 0.000) 0.443 0.691 ( 0.000 -3.030 0.000) 3.030 0.691 ( 0.000 3.030 0.000) 3.030 0.823 ( 0.000 -0.652 0.000) 0.652 0.823 ( 0.000 0.652 0.000) 0.652 0.825 ( 0.000 -1.452 0.000) 1.452 0.825 ( 0.000 1.452 0.000) 1.452 0.955 ( 0.000 -4.824 0.000) 4.824 0.955 ( 0.000 4.824 0.000) 4.824 0.979 ( 0.000 -1.546 0.000) 1.546 0.979 ( 0.000 1.546 0.000) 1.546 0.985 ( 0.000 -3.689 0.000) 3.689 0.985 ( 0.000 3.689 0.000) 3.689 1.164 ( 0.000 -1.898 0.000) 1.898 1.164 ( 0.000 1.898 0.000) 1.898 1.205 ( 0.000 -3.689 0.000) 3.689 1.205 ( 0.000 3.689 0.000) 3.689 1.455 ( 0.000 -1.271 0.000) 1.271 1.455 ( 0.000 1.271 0.000) 1.271 1.525 ( 0.000 -0.686 0.000) 0.686 1.525 ( 0.000 0.686 0.000) 0.686 1.640 ( 0.000 -4.137 0.000) 4.137 1.640 ( 0.000 4.137 0.000) 4.137 1.822 ( 0.000 -3.152 0.000) 3.152 1.822 ( 0.000 3.152 0.000) 3.152 2.055 ( 0.000 -3.671 0.000) 3.671 2.055 ( 0.000 3.671 0.000) 3.671 2.069 ( 0.000 -2.001 0.000) 2.001 2.069 ( 0.000 2.001 0.000) 2.001 2.169 ( 0.000 -0.146 0.000) 0.146 2.169 ( 0.000 0.146 0.000) 0.146 2.181 ( 0.000 -1.421 0.000) 1.421 2.181 ( 0.000 1.421 0.000) 1.421 2.358 ( 0.000 -3.342 0.000) 3.342 2.358 ( 0.000 3.342 0.000) 3.342 2.447 ( 0.000 -0.165 0.000) 0.165 2.447 ( 0.000 0.165 0.000) 0.165 2.603 ( 0.000 -2.661 0.000) 2.661 2.603 ( 0.000 2.661 0.000) 2.661 2.722 ( 0.000 -3.615 0.000) 3.615 2.722 ( 0.000 3.615 0.000) 3.615 3.240 ( 0.000 -1.211 0.000) 1.211 3.240 ( 0.000 1.211 0.000) 1.211 3.442 ( 0.000 -4.750 0.000) 4.750 3.442 ( 0.000 4.750 0.000) 4.750 3.778 ( 0.000 -1.990 0.000) 1.990 3.778 ( 0.000 1.990 0.000) 1.990 3.831 ( 0.000 -4.008 0.000) 4.008 3.831 ( 0.000 4.008 0.000) 4.008 4.229 ( 0.000 -0.138 0.000) 0.138 4.229 ( 0.000 0.138 0.000) 0.138 4.232 ( 0.000 -0.053 0.000) 0.053 4.232 ( 0.000 0.053 0.000) 0.053 9.583 ( 0.000 -5.572 0.000) 5.572 9.583 ( 0.000 5.572 0.000) 5.572 9.730 ( 0.000 -4.939 0.000) 4.939 9.730 ( 0.000 4.939 0.000) 4.939 10.141 ( 0.000 -1.167 0.000) 1.167 10.141 ( 0.000 1.167 0.000) 1.167 10.195 ( 0.000 -1.372 0.000) 1.372 10.195 ( 0.000 1.372 0.000) 1.372 10.290 ( 0.000 -0.046 0.000) 0.046 10.290 ( 0.000 0.046 0.000) 0.046 10.471 ( 0.000 -3.408 0.000) 3.408 10.471 ( 0.000 3.408 0.000) 3.408 ======================= Grid point 11 (8/32) ======================= q-point: ( 0.33 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.421 ( 2.170 -1.365 0.000) 2.563 0.421 ( 2.170 1.365 0.000) 2.563 0.480 ( -2.342 -2.424 0.000) 3.370 0.480 ( -2.342 2.424 0.000) 3.370 0.586 ( 2.651 -4.000 0.000) 4.799 0.586 ( 2.651 4.000 0.000) 4.799 0.619 ( 0.071 -1.272 0.000) 1.274 0.619 ( 0.071 1.272 0.000) 1.274 0.707 ( 1.306 -3.698 0.000) 3.922 0.707 ( 1.306 3.698 0.000) 3.922 0.774 ( -3.897 -1.774 0.000) 4.282 0.774 ( -3.897 1.774 0.000) 4.282 0.844 ( 1.995 -1.244 0.000) 2.351 0.844 ( 1.995 1.244 0.000) 2.351 0.906 ( -3.101 -0.793 0.000) 3.201 0.906 ( -3.101 0.793 0.000) 3.201 0.991 ( 0.323 -3.461 0.000) 3.476 0.991 ( 0.323 3.461 0.000) 3.476 0.991 ( 0.364 -2.465 0.000) 2.492 0.991 ( 0.364 2.465 0.000) 2.492 1.179 ( 1.098 -1.601 0.000) 1.941 1.179 ( 1.098 1.601 0.000) 1.941 1.201 ( -0.565 -2.849 0.000) 2.905 1.201 ( -0.565 2.849 0.000) 2.905 1.467 ( 0.987 -1.447 0.000) 1.752 1.467 ( 0.987 1.447 0.000) 1.752 1.498 ( -1.679 -1.102 0.000) 2.008 1.498 ( -1.679 1.102 0.000) 2.008 1.690 ( 3.739 -3.793 0.000) 5.327 1.690 ( 3.739 3.793 0.000) 5.327 1.779 ( -3.446 -3.442 0.000) 4.871 1.779 ( -3.446 3.442 0.000) 4.871 2.062 ( 0.396 -3.377 0.000) 3.400 2.062 ( 0.396 3.377 0.000) 3.400 2.068 ( -0.159 -2.524 0.000) 2.529 2.068 ( -0.159 2.524 0.000) 2.529 2.166 ( -0.118 -0.450 0.000) 0.465 2.166 ( -0.118 0.450 0.000) 0.465 2.170 ( -0.537 -1.365 0.000) 1.467 2.170 ( -0.537 1.365 0.000) 1.467 2.382 ( 1.923 -2.792 0.000) 3.391 2.382 ( 1.923 2.792 0.000) 3.391 2.427 ( -1.657 -1.452 0.000) 2.203 2.427 ( -1.657 1.452 0.000) 2.203 2.616 ( 1.210 -2.092 0.000) 2.416 2.616 ( 1.210 2.092 0.000) 2.416 2.666 ( -3.209 -0.881 0.000) 3.328 2.666 ( -3.209 0.881 0.000) 3.328 3.330 ( 5.494 -4.290 0.000) 6.971 3.330 ( 5.494 4.290 0.000) 6.971 3.420 ( -2.218 -5.226 0.000) 5.678 3.420 ( -2.218 5.226 0.000) 5.678 3.789 ( 1.019 -2.551 0.000) 2.747 3.789 ( 1.019 2.551 0.000) 2.747 3.817 ( -1.148 -3.610 0.000) 3.788 3.817 ( -1.148 3.610 0.000) 3.788 4.230 ( 0.086 -0.154 0.000) 0.176 4.230 ( 0.086 0.154 0.000) 0.176 4.231 ( -0.056 -0.119 0.000) 0.131 4.231 ( -0.056 0.119 0.000) 0.131 9.601 ( 1.768 -4.860 0.000) 5.171 9.601 ( 1.768 4.860 0.000) 5.171 9.668 ( -3.905 -3.678 0.000) 5.365 9.668 ( -3.905 3.678 0.000) 5.365 10.167 ( 2.045 -1.077 0.000) 2.311 10.167 ( 2.045 1.077 0.000) 2.311 10.210 ( -0.861 -1.421 0.000) 1.661 10.210 ( -0.861 1.421 0.000) 1.661 10.328 ( 4.209 -1.877 0.000) 4.609 10.328 ( 4.209 1.877 0.000) 4.609 10.429 ( -3.625 -3.232 0.000) 4.856 10.429 ( -3.625 3.232 0.000) 4.856 ======================= Grid point 21 (9/32) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.151 ( 0.000 0.000 6.949) 6.949 0.220 ( 0.000 0.000 10.530) 10.530 0.319 ( 0.000 0.000 7.954) 7.954 0.327 ( 0.000 0.000 15.086) 15.086 0.361 ( 0.000 0.000 1.895) 1.895 0.421 ( 0.000 0.000 2.524) 2.524 0.433 ( 0.000 0.000 4.784) 4.784 0.485 ( 0.000 0.000 5.038) 5.038 0.570 ( 0.000 0.000 -0.183) 0.183 0.601 ( 0.000 0.000 -1.096) 1.096 0.671 ( 0.000 0.000 -1.656) 1.656 0.758 ( 0.000 0.000 -0.544) 0.544 0.763 ( 0.000 0.000 -1.254) 1.254 0.789 ( 0.000 0.000 -0.185) 0.185 0.831 ( 0.000 0.000 -2.889) 2.889 0.901 ( 0.000 0.000 -1.675) 1.675 0.912 ( 0.000 0.000 -2.008) 2.008 0.913 ( 0.000 0.000 -1.483) 1.483 0.943 ( 0.000 0.000 0.759) 0.759 0.994 ( 0.000 0.000 1.396) 1.396 1.026 ( 0.000 0.000 -4.023) 4.023 1.067 ( 0.000 0.000 5.230) 5.230 1.197 ( 0.000 0.000 -0.069) 0.069 1.279 ( 0.000 0.000 -1.992) 1.992 1.321 ( 0.000 0.000 1.905) 1.905 1.349 ( 0.000 0.000 0.844) 0.844 1.461 ( 0.000 0.000 -0.640) 0.640 1.502 ( 0.000 0.000 -1.064) 1.064 1.630 ( 0.000 0.000 -0.274) 0.274 1.682 ( 0.000 0.000 -1.723) 1.723 1.789 ( 0.000 0.000 2.538) 2.538 1.863 ( 0.000 0.000 0.526) 0.526 1.872 ( 0.000 0.000 1.174) 1.174 1.947 ( 0.000 0.000 -1.423) 1.423 2.007 ( 0.000 0.000 -1.920) 1.920 2.061 ( 0.000 0.000 -1.548) 1.548 2.135 ( 0.000 0.000 -0.259) 0.259 2.175 ( 0.000 0.000 -0.992) 0.992 2.175 ( 0.000 0.000 1.506) 1.506 2.257 ( 0.000 0.000 -0.413) 0.413 2.282 ( 0.000 0.000 0.835) 0.835 2.302 ( 0.000 0.000 1.302) 1.302 2.437 ( 0.000 0.000 -0.357) 0.357 2.479 ( 0.000 0.000 -1.915) 1.915 2.503 ( 0.000 0.000 -1.103) 1.103 2.516 ( 0.000 0.000 -2.238) 2.238 2.540 ( 0.000 0.000 0.700) 0.700 2.605 ( 0.000 0.000 -0.366) 0.366 3.203 ( 0.000 0.000 0.699) 0.699 3.286 ( 0.000 0.000 -0.182) 0.182 3.474 ( 0.000 0.000 -0.170) 0.170 3.634 ( 0.000 0.000 -4.137) 4.137 3.762 ( 0.000 0.000 0.221) 0.221 3.786 ( 0.000 0.000 0.347) 0.347 3.960 ( 0.000 0.000 2.236) 2.236 4.180 ( 0.000 0.000 -2.033) 2.033 4.263 ( 0.000 0.000 0.006) 0.006 4.271 ( 0.000 0.000 0.150) 0.150 4.277 ( 0.000 0.000 0.154) 0.154 4.277 ( 0.000 0.000 -0.249) 0.249 9.265 ( 0.000 0.000 1.865) 1.865 9.325 ( 0.000 0.000 1.269) 1.269 9.511 ( 0.000 0.000 -1.719) 1.719 9.650 ( 0.000 0.000 -3.516) 3.516 10.218 ( 0.000 0.000 0.579) 0.579 10.238 ( 0.000 0.000 1.337) 1.337 10.250 ( 0.000 0.000 -0.957) 0.957 10.341 ( 0.000 0.000 3.696) 3.696 10.377 ( 0.000 0.000 -1.584) 1.584 10.546 ( 0.000 0.000 2.160) 2.160 10.596 ( 0.000 0.000 -2.999) 2.999 10.813 ( 0.000 0.000 -2.137) 2.137 ======================= Grid point 22 (10/32) ======================= q-point: ( 0.33 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.234 ( 5.267 0.000 3.977) 6.600 0.278 ( 8.098 0.000 4.352) 9.194 0.330 ( -2.327 0.000 2.446) 3.376 0.362 ( 2.481 0.000 5.719) 6.234 0.413 ( -0.885 0.000 3.194) 3.314 0.421 ( -0.068 0.000 5.361) 5.362 0.453 ( -2.555 0.000 5.848) 6.382 0.480 ( -7.841 0.000 0.539) 7.860 0.563 ( 12.962 0.000 8.594) 15.552 0.598 ( 2.240 0.000 -0.845) 2.394 0.650 ( -1.848 0.000 -1.406) 2.322 0.768 ( 0.398 0.000 -1.068) 1.140 0.780 ( -0.641 0.000 -0.575) 0.861 0.789 ( 2.840 0.000 -1.467) 3.197 0.831 ( -5.809 0.000 1.594) 6.024 0.859 ( -4.941 0.000 -0.551) 4.971 0.905 ( 0.320 0.000 -1.469) 1.503 0.911 ( -0.199 0.000 -1.425) 1.439 0.924 ( -0.300 0.000 -0.212) 0.367 0.937 ( -1.231 0.000 0.448) 1.310 1.027 ( 2.619 0.000 1.151) 2.860 1.084 ( -0.346 0.000 -1.242) 1.289 1.203 ( 0.503 0.000 -0.703) 0.865 1.241 ( -2.708 0.000 -1.681) 3.187 1.326 ( 0.437 0.000 1.643) 1.700 1.340 ( -0.649 0.000 1.117) 1.291 1.473 ( 0.894 0.000 -0.764) 1.176 1.493 ( -0.717 0.000 -0.971) 1.207 1.633 ( 1.652 0.000 0.647) 1.774 1.685 ( -1.791 0.000 0.189) 1.801 1.842 ( 4.197 0.000 0.014) 4.197 1.862 ( 0.024 0.000 0.704) 0.704 1.867 ( -0.347 0.000 1.023) 1.080 1.922 ( -2.365 0.000 -1.157) 2.633 2.024 ( 1.282 0.000 -1.871) 2.267 2.051 ( -0.866 0.000 -1.678) 1.888 2.146 ( 1.156 0.000 -0.577) 1.292 2.174 ( -0.950 0.000 -0.486) 1.067 2.185 ( 1.444 0.000 0.798) 1.649 2.230 ( -2.062 0.000 -0.048) 2.063 2.287 ( 0.419 0.000 0.969) 1.055 2.297 ( -0.404 0.000 1.205) 1.271 2.444 ( 0.840 0.000 -0.455) 0.955 2.472 ( -1.547 0.000 -0.680) 1.690 2.489 ( 0.736 0.000 -1.990) 2.121 2.507 ( -0.745 0.000 -2.153) 2.278 2.567 ( 1.515 0.000 -0.008) 1.515 2.595 ( -0.905 0.000 -0.305) 0.955 3.234 ( 2.497 0.000 1.273) 2.802 3.299 ( -2.501 0.000 2.159) 3.304 3.567 ( 5.578 0.000 -10.061) 11.504 3.645 ( -0.997 0.000 -7.067) 7.137 3.768 ( 0.473 0.000 0.046) 0.475 3.782 ( -0.572 0.000 -0.072) 0.576 4.027 ( 4.526 0.000 1.536) 4.780 4.124 ( -3.866 0.000 0.717) 3.933 4.264 ( 0.118 0.000 0.034) 0.123 4.268 ( -0.194 0.000 0.069) 0.206 4.276 ( 0.187 0.000 0.138) 0.233 4.280 ( -0.090 0.000 0.158) 0.182 9.275 ( 0.878 0.000 1.780) 1.985 9.303 ( -1.475 0.000 1.502) 2.105 9.553 ( 3.042 0.000 -2.252) 3.785 9.621 ( -2.454 0.000 -3.131) 3.978 10.186 ( -0.186 0.000 1.325) 1.338 10.206 ( -1.149 0.000 0.950) 1.491 10.277 ( 0.855 0.000 1.571) 1.789 10.304 ( -1.543 0.000 1.512) 2.160 10.441 ( 3.411 0.000 1.201) 3.616 10.514 ( -2.650 0.000 2.019) 3.331 10.688 ( 4.428 0.000 -5.733) 7.244 10.768 ( -2.973 0.000 -2.937) 4.179 ======================= Grid point 24 (11/32) ======================= q-point: ( 0.00 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.258 ( 0.000 3.810 8.599) 9.405 0.304 ( 0.000 5.331 7.922) 9.549 0.397 ( 0.000 8.937 4.325) 9.928 0.428 ( 0.000 4.481 2.811) 5.290 0.439 ( 0.000 1.367 2.604) 2.941 0.476 ( 0.000 8.850 4.450) 9.906 0.491 ( 0.000 5.304 2.883) 6.037 0.601 ( 0.000 0.559 -0.849) 1.017 0.642 ( 0.000 5.053 -0.719) 5.104 0.661 ( 0.000 9.574 1.018) 9.628 0.693 ( 0.000 1.120 -1.818) 2.135 0.760 ( 0.000 0.452 -2.322) 2.365 0.783 ( 0.000 1.853 -0.627) 1.956 0.801 ( 0.000 0.793 -0.379) 0.879 0.876 ( 0.000 4.933 -1.093) 5.053 0.904 ( 0.000 -1.238 -0.111) 1.243 0.911 ( 0.000 0.297 -1.353) 1.385 0.956 ( 0.000 4.731 -1.608) 4.997 0.971 ( 0.000 -0.991 1.960) 2.196 0.988 ( 0.000 3.677 0.012) 3.677 1.037 ( 0.000 1.606 -4.258) 4.550 1.064 ( 0.000 0.200 3.859) 3.864 1.154 ( 0.000 -3.222 -0.237) 3.231 1.194 ( 0.000 -4.263 0.323) 4.275 1.384 ( 0.000 2.627 0.789) 2.743 1.405 ( 0.000 4.628 -0.094) 4.629 1.479 ( 0.000 0.564 -0.843) 1.015 1.508 ( 0.000 0.513 -1.284) 1.383 1.608 ( 0.000 -1.767 0.073) 1.769 1.683 ( 0.000 0.108 -2.044) 2.047 1.789 ( 0.000 0.083 2.553) 2.554 1.881 ( 0.000 1.457 0.506) 1.542 1.918 ( 0.000 3.375 0.538) 3.418 1.947 ( 0.000 0.694 -0.452) 0.828 2.036 ( 0.000 1.691 -2.536) 3.048 2.108 ( 0.000 1.248 -0.033) 1.249 2.139 ( 0.000 0.689 -0.297) 0.750 2.167 ( 0.000 -0.626 -1.060) 1.231 2.171 ( 0.000 -0.135 0.979) 0.989 2.243 ( 0.000 -1.199 -0.313) 1.239 2.304 ( 0.000 1.035 0.624) 1.208 2.441 ( 0.000 3.531 -1.849) 3.986 2.469 ( 0.000 -0.987 -1.838) 2.086 2.493 ( 0.000 -2.315 -1.554) 2.788 2.511 ( 0.000 4.154 -5.959) 7.264 2.517 ( 0.000 3.892 -3.711) 5.377 2.538 ( 0.000 3.168 -1.236) 3.401 2.613 ( 0.000 0.637 -0.856) 1.067 3.208 ( 0.000 0.459 0.667) 0.810 3.280 ( 0.000 -0.555 -0.132) 0.570 3.435 ( 0.000 -2.228 3.427) 4.088 3.609 ( 0.000 -2.474 -3.220) 4.061 3.753 ( 0.000 -0.528 -0.130) 0.543 3.770 ( 0.000 -1.103 0.086) 1.106 3.927 ( 0.000 -3.038 1.898) 3.582 4.068 ( 0.000 -7.069 1.804) 7.296 4.253 ( 0.000 -0.835 0.001) 0.835 4.261 ( 0.000 -0.881 0.068) 0.884 4.263 ( 0.000 -0.995 0.047) 0.996 4.266 ( 0.000 -0.930 0.131) 0.939 9.328 ( 0.000 5.446 1.823) 5.743 9.538 ( 0.000 11.016 -11.774) 16.124 9.540 ( 0.000 2.582 -1.869) 3.188 9.659 ( 0.000 0.502 -3.001) 3.043 10.212 ( 0.000 -1.065 -0.212) 1.086 10.231 ( 0.000 -1.177 -0.005) 1.177 10.243 ( 0.000 -0.075 0.808) 0.811 10.326 ( 0.000 -1.296 2.850) 3.131 10.338 ( 0.000 -3.278 -0.954) 3.414 10.446 ( 0.000 -9.642 5.551) 11.126 10.508 ( 0.000 -3.035 2.193) 3.744 10.717 ( 0.000 -6.860 -0.552) 6.882 ======================= Grid point 25 (12/32) ======================= q-point: ( 0.33 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.309 ( 6.331 3.265 3.724) 8.038 0.377 ( 2.971 8.601 2.400) 9.411 0.423 ( -0.765 4.932 1.801) 5.305 0.430 ( -0.877 1.451 2.652) 3.148 0.459 ( -1.262 5.025 3.490) 6.247 0.499 ( -3.465 3.187 1.878) 5.068 0.506 ( 1.631 4.614 3.310) 5.908 0.543 ( 3.403 5.560 4.521) 7.933 0.632 ( 1.928 5.544 2.097) 6.233 0.665 ( 0.800 5.506 0.842) 5.627 0.699 ( -0.258 5.652 -0.816) 5.717 0.768 ( -0.668 -0.546 -0.128) 0.873 0.786 ( 1.424 1.038 -1.011) 2.031 0.799 ( -0.043 0.752 -0.634) 0.985 0.849 ( -2.340 0.336 -1.334) 2.714 0.879 ( -5.451 3.896 0.711) 6.738 0.916 ( 0.185 -0.051 0.112) 0.222 0.927 ( -1.055 0.043 -0.011) 1.056 0.973 ( 0.876 5.846 -0.870) 5.975 0.986 ( -0.310 4.933 -0.190) 4.946 1.024 ( 2.261 0.453 0.860) 2.461 1.078 ( -0.237 0.077 -1.747) 1.765 1.149 ( -0.136 -3.855 -0.703) 3.921 1.171 ( -1.708 -4.477 -0.430) 4.811 1.380 ( -0.227 2.828 0.789) 2.945 1.387 ( -0.952 3.700 0.428) 3.845 1.480 ( 0.483 0.303 -0.900) 1.065 1.498 ( -0.801 0.264 -1.172) 1.444 1.630 ( 2.500 -0.047 0.791) 2.623 1.691 ( -1.735 0.771 0.018) 1.899 1.821 ( 3.313 -1.483 0.601) 3.680 1.880 ( -0.802 0.409 0.251) 0.935 1.913 ( -0.177 2.841 -0.064) 2.847 1.928 ( -1.294 1.987 -0.118) 2.375 2.052 ( 1.129 1.913 -1.898) 2.922 2.083 ( -1.673 1.964 -0.845) 2.715 2.145 ( 0.520 0.075 -0.004) 0.526 2.163 ( -0.695 -0.553 -0.299) 0.937 2.173 ( 1.352 -0.565 0.506) 1.550 2.218 ( -1.946 -0.929 -0.194) 2.166 2.325 ( 1.790 2.021 0.229) 2.709 2.389 ( -4.068 4.799 -2.047) 6.616 2.457 ( 0.535 1.855 -0.508) 1.996 2.476 ( -1.028 2.270 -1.853) 3.105 2.493 ( 0.039 -1.457 -1.380) 2.007 2.499 ( -0.514 -0.485 -0.916) 1.157 2.570 ( 1.696 1.290 -0.735) 2.254 2.602 ( -0.994 0.800 -0.791) 1.501 3.242 ( 2.734 0.856 1.147) 3.086 3.309 ( -2.178 0.945 1.744) 2.946 3.518 ( 6.252 -4.241 -6.621) 10.046 3.607 ( -1.413 -3.453 -5.149) 6.358 3.757 ( 0.363 -0.690 -0.143) 0.793 3.767 ( -0.407 -1.026 -0.101) 1.109 3.977 ( 3.556 -4.319 1.815) 5.882 4.045 ( -2.046 -5.991 1.723) 6.561 4.255 ( 0.124 -0.833 0.028) 0.842 4.258 ( -0.174 -0.827 0.047) 0.847 4.265 ( 0.133 -1.014 0.093) 1.027 4.267 ( -0.020 -1.044 0.148) 1.055 9.345 ( 1.661 5.945 1.294) 6.307 9.417 ( -4.973 7.722 -1.800) 9.360 9.594 ( 1.943 3.388 -3.586) 5.302 9.638 ( -1.689 1.226 -2.938) 3.603 10.188 ( -0.084 0.041 1.099) 1.103 10.207 ( -1.042 -0.086 1.070) 1.496 10.260 ( 0.901 -1.618 0.935) 2.075 10.287 ( -1.424 -1.447 0.714) 2.152 10.405 ( 3.137 -3.102 1.487) 4.655 10.475 ( -2.642 -3.188 1.900) 4.556 10.571 ( 6.487 -8.956 -1.718) 11.191 10.679 ( -3.215 -7.157 -1.692) 8.027 ======================= Grid point 27 (13/32) ======================= q-point: ( 0.00 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.366 ( 0.000 6.208 4.563) 7.705 0.390 ( 0.000 3.563 6.492) 7.406 0.462 ( 0.000 0.812 3.099) 3.203 0.515 ( 0.000 3.792 2.533) 4.560 0.545 ( 0.000 4.473 -0.751) 4.536 0.594 ( 0.000 3.714 1.662) 4.069 0.599 ( 0.000 1.620 1.103) 1.960 0.610 ( 0.000 0.518 0.385) 0.646 0.659 ( 0.000 -0.476 1.352) 1.433 0.707 ( 0.000 0.357 -1.174) 1.227 0.784 ( 0.000 2.593 -1.857) 3.189 0.807 ( 0.000 0.474 -0.668) 0.819 0.816 ( 0.000 0.776 0.011) 0.776 0.857 ( 0.000 5.481 0.024) 5.481 0.868 ( 0.000 -2.051 0.202) 2.061 0.920 ( 0.000 0.910 0.544) 1.061 0.971 ( 0.000 1.318 1.308) 1.857 0.989 ( 0.000 -0.513 -1.589) 1.670 1.028 ( 0.000 -3.412 -1.851) 3.882 1.033 ( 0.000 8.032 -0.450) 8.044 1.063 ( 0.000 -2.855 -0.544) 2.906 1.112 ( 0.000 5.116 1.246) 5.266 1.116 ( 0.000 4.059 -0.358) 4.075 1.196 ( 0.000 3.310 -0.443) 3.339 1.432 ( 0.000 1.925 0.692) 2.046 1.479 ( 0.000 -0.453 0.110) 0.466 1.491 ( 0.000 3.219 -0.452) 3.251 1.519 ( 0.000 0.417 -1.022) 1.104 1.581 ( 0.000 0.043 0.453) 0.455 1.676 ( 0.000 -1.141 -2.097) 2.387 1.798 ( 0.000 0.993 2.215) 2.427 1.883 ( 0.000 -1.795 0.218) 1.808 1.965 ( 0.000 3.225 -0.534) 3.269 2.021 ( 0.000 4.238 1.345) 4.446 2.058 ( 0.000 0.133 -1.943) 1.948 2.115 ( 0.000 -0.333 0.564) 0.655 2.157 ( 0.000 -0.185 -1.008) 1.025 2.160 ( 0.000 1.078 0.148) 1.088 2.173 ( 0.000 0.025 0.368) 0.369 2.214 ( 0.000 -1.512 -0.105) 1.516 2.312 ( 0.000 0.505 -0.118) 0.519 2.424 ( 0.000 -3.694 -1.160) 3.872 2.452 ( 0.000 -0.921 -1.114) 1.445 2.465 ( 0.000 -1.982 -0.039) 1.982 2.523 ( 0.000 4.318 -0.191) 4.322 2.613 ( 0.000 3.231 -1.942) 3.770 2.622 ( 0.000 0.370 -0.984) 1.051 2.655 ( 0.000 3.361 -8.394) 9.042 3.222 ( 0.000 0.916 0.528) 1.057 3.264 ( 0.000 -0.907 0.026) 0.907 3.417 ( 0.000 0.551 3.278) 3.324 3.537 ( 0.000 -4.177 -1.146) 4.331 3.755 ( 0.000 -0.042 -0.282) 0.285 3.761 ( 0.000 1.670 -0.736) 1.825 3.850 ( 0.000 -4.050 1.075) 4.190 3.935 ( 0.000 -6.019 0.461) 6.037 4.235 ( 0.000 -0.788 -0.028) 0.788 4.240 ( 0.000 -0.996 -0.042) 0.997 4.242 ( 0.000 -0.831 0.076) 0.835 4.245 ( 0.000 -0.964 0.101) 0.969 9.460 ( 0.000 6.747 1.142) 6.843 9.603 ( 0.000 3.215 -2.753) 4.233 9.651 ( 0.000 -1.716 -1.605) 2.350 9.664 ( 0.000 2.121 -9.666) 9.896 10.170 ( 0.000 -2.276 -1.140) 2.546 10.192 ( 0.000 -4.114 -0.269) 4.123 10.212 ( 0.000 -0.900 1.273) 1.559 10.287 ( 0.000 -3.447 2.605) 4.321 10.304 ( 0.000 -0.396 1.288) 1.348 10.311 ( 0.000 -1.709 2.823) 3.300 10.461 ( 0.000 -0.885 2.174) 2.347 10.574 ( 0.000 -6.332 0.166) 6.334 ======================= Grid point 28 (14/32) ======================= q-point: ( 0.33 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.397 ( 3.259 4.619 3.201) 6.497 0.453 ( -0.263 1.195 2.618) 2.890 0.475 ( 1.762 1.848 3.946) 4.700 0.521 ( 1.437 4.162 1.936) 4.810 0.529 ( -2.752 0.692 2.619) 3.862 0.573 ( -1.093 4.672 1.934) 5.173 0.592 ( 2.508 3.811 0.374) 4.578 0.626 ( 1.341 1.388 1.467) 2.424 0.680 ( 1.762 0.995 1.870) 2.755 0.739 ( -0.817 0.096 -0.389) 0.911 0.779 ( -1.226 0.259 0.571) 1.377 0.793 ( -1.252 1.676 -0.071) 2.094 0.801 ( 0.886 1.863 -1.573) 2.594 0.821 ( -0.757 0.778 -1.351) 1.733 0.875 ( -0.896 1.302 -1.030) 1.887 0.900 ( -1.832 -0.390 0.546) 1.951 0.941 ( 0.439 1.543 0.314) 1.635 0.977 ( -2.367 1.251 0.535) 2.731 1.042 ( 1.401 -2.071 -1.634) 2.987 1.061 ( -0.253 -2.150 -0.769) 2.297 1.078 ( 2.190 4.457 0.320) 4.977 1.100 ( -0.110 5.014 0.380) 5.030 1.121 ( 0.598 5.261 -0.710) 5.343 1.168 ( -2.386 4.372 -0.624) 5.019 1.431 ( 0.164 2.065 0.359) 2.102 1.454 ( -1.895 2.564 -0.339) 3.206 1.479 ( 0.396 -0.358 -0.619) 0.818 1.498 ( -1.113 -0.282 -1.228) 1.681 1.643 ( 4.049 1.548 1.002) 4.449 1.714 ( -0.174 1.180 -0.484) 1.287 1.783 ( 1.084 -1.895 1.517) 2.659 1.851 ( -2.800 -2.641 0.163) 3.853 1.976 ( 0.958 3.676 -0.416) 3.821 2.003 ( -1.201 3.891 0.264) 4.081 2.078 ( 1.141 0.186 -1.123) 1.612 2.105 ( -1.135 0.000 -0.064) 1.136 2.150 ( 0.141 0.304 0.017) 0.336 2.160 ( -0.516 0.229 0.043) 0.566 2.169 ( 0.645 -0.111 -0.244) 0.699 2.197 ( -1.341 -1.048 -0.123) 1.706 2.343 ( 2.534 0.597 -0.337) 2.625 2.411 ( -2.843 -0.199 -0.884) 2.984 2.438 ( 0.927 -3.142 -0.993) 3.423 2.461 ( -0.769 -2.271 -0.776) 2.520 2.535 ( 1.052 4.427 -0.670) 4.599 2.579 ( -3.096 4.581 -3.056) 6.317 2.617 ( -0.177 2.224 -1.760) 2.841 2.620 ( -0.339 0.566 -1.177) 1.349 3.271 ( 3.581 2.000 0.703) 4.162 3.338 ( -0.281 1.757 0.266) 1.799 3.426 ( 4.137 -3.966 -1.255) 5.867 3.517 ( -2.276 -4.917 -2.176) 5.839 3.755 ( 0.122 0.526 -0.399) 0.671 3.760 ( -0.198 1.092 -0.445) 1.196 3.877 ( 2.071 -4.941 1.190) 5.488 3.920 ( -1.350 -5.889 0.743) 6.087 4.236 ( 0.131 -0.777 0.001) 0.788 4.240 ( -0.150 -0.799 0.026) 0.813 4.242 ( 0.111 -1.017 0.019) 1.023 4.244 ( -0.069 -0.987 0.054) 0.991 9.480 ( 1.859 6.474 0.356) 6.745 9.548 ( -3.842 5.076 -2.322) 6.776 9.645 ( -0.251 -0.655 -2.438) 2.537 9.649 ( -0.599 0.691 -4.075) 4.177 10.178 ( 0.826 -1.032 0.103) 1.326 10.192 ( 0.113 -1.253 -0.210) 1.275 10.219 ( 0.607 -1.926 0.445) 2.068 10.254 ( -1.866 -1.946 -0.053) 2.697 10.347 ( 2.949 -1.627 2.164) 4.003 10.400 ( 3.185 -4.217 -0.226) 5.289 10.434 ( -0.001 -2.434 2.977) 3.845 10.530 ( -3.755 -6.387 -0.022) 7.409 ======================= Grid point 30 (15/32) ======================= q-point: ( 0.00 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.439 ( 0.000 -0.778 3.601) 3.684 0.439 ( 0.000 0.778 3.601) 3.684 0.518 ( 0.000 -5.605 2.149) 6.003 0.518 ( 0.000 5.605 2.149) 6.003 0.574 ( 0.000 -1.607 0.547) 1.698 0.574 ( 0.000 1.607 0.547) 1.698 0.626 ( 0.000 -0.485 1.217) 1.310 0.626 ( 0.000 0.485 1.217) 1.310 0.700 ( 0.000 -1.485 1.062) 1.826 0.700 ( 0.000 1.485 1.062) 1.826 0.807 ( 0.000 -0.426 -0.968) 1.057 0.807 ( 0.000 0.426 -0.968) 1.057 0.833 ( 0.000 -1.086 0.283) 1.122 0.833 ( 0.000 1.086 0.283) 1.122 0.945 ( 0.000 -3.847 -1.319) 4.067 0.945 ( 0.000 3.847 -1.319) 4.067 0.960 ( 0.000 -2.624 -0.973) 2.799 0.960 ( 0.000 2.624 -0.973) 2.799 1.000 ( 0.000 -1.937 0.693) 2.057 1.000 ( 0.000 1.937 0.693) 2.057 1.151 ( 0.000 -2.251 -0.627) 2.337 1.151 ( 0.000 2.251 -0.627) 2.337 1.210 ( 0.000 -2.646 0.055) 2.646 1.210 ( 0.000 2.646 0.055) 2.646 1.463 ( 0.000 -1.098 0.390) 1.166 1.463 ( 0.000 1.098 0.390) 1.166 1.520 ( 0.000 -0.340 -0.129) 0.363 1.520 ( 0.000 0.340 -0.129) 0.363 1.628 ( 0.000 -3.280 -0.983) 3.425 1.628 ( 0.000 3.280 -0.983) 3.425 1.833 ( 0.000 -2.417 1.049) 2.635 1.833 ( 0.000 2.417 1.049) 2.635 2.033 ( 0.000 -2.622 -1.190) 2.879 2.033 ( 0.000 2.622 -1.190) 2.879 2.089 ( 0.000 -2.283 1.104) 2.535 2.089 ( 0.000 2.283 1.104) 2.535 2.162 ( 0.000 -0.690 -0.462) 0.831 2.162 ( 0.000 0.690 -0.462) 0.831 2.184 ( 0.000 -1.333 0.147) 1.342 2.184 ( 0.000 1.333 0.147) 1.342 2.350 ( 0.000 -3.103 -0.655) 3.172 2.350 ( 0.000 3.103 -0.655) 3.172 2.443 ( 0.000 -0.189 -0.486) 0.521 2.443 ( 0.000 0.189 -0.486) 0.521 2.596 ( 0.000 -2.431 -0.620) 2.509 2.596 ( 0.000 2.431 -0.620) 2.509 2.671 ( 0.000 -1.387 -4.039) 4.271 2.671 ( 0.000 1.387 -4.039) 4.271 3.244 ( 0.000 -1.077 0.283) 1.114 3.244 ( 0.000 1.077 0.283) 1.114 3.457 ( 0.000 -3.198 1.029) 3.359 3.457 ( 0.000 3.198 1.029) 3.359 3.779 ( 0.000 -2.431 0.097) 2.433 3.779 ( 0.000 2.431 0.097) 2.433 3.825 ( 0.000 -4.413 -0.489) 4.440 3.825 ( 0.000 4.413 -0.489) 4.440 4.227 ( 0.000 -0.141 -0.054) 0.151 4.227 ( 0.000 0.141 -0.054) 0.151 4.234 ( 0.000 -0.069 0.081) 0.106 4.234 ( 0.000 0.069 0.081) 0.106 9.582 ( 0.000 -4.828 -0.053) 4.828 9.582 ( 0.000 4.828 -0.053) 4.828 9.660 ( 0.000 -1.936 -5.239) 5.585 9.660 ( 0.000 1.936 -5.239) 5.585 10.143 ( 0.000 -0.244 -0.823) 0.858 10.143 ( 0.000 0.244 -0.823) 0.858 10.219 ( 0.000 -1.969 1.428) 2.432 10.219 ( 0.000 1.969 1.428) 2.432 10.306 ( 0.000 -0.211 1.626) 1.640 10.306 ( 0.000 0.211 1.626) 1.640 10.479 ( 0.000 -2.734 1.298) 3.026 10.479 ( 0.000 2.734 1.298) 3.026 ======================= Grid point 32 (16/32) ======================= q-point: ( 0.33 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.461 ( 1.838 -1.041 3.480) 4.072 0.461 ( 1.838 1.041 3.480) 4.072 0.511 ( -1.953 -2.019 2.857) 4.006 0.511 ( -1.953 2.019 2.857) 4.006 0.595 ( 2.751 -2.859 0.806) 4.049 0.595 ( 2.751 2.859 0.806) 4.049 0.633 ( 0.064 -0.810 1.326) 1.555 0.633 ( 0.064 0.810 1.326) 1.555 0.718 ( 1.634 -2.115 1.011) 2.857 0.718 ( 1.634 2.115 1.011) 2.857 0.782 ( -2.963 -1.241 0.522) 3.255 0.782 ( -2.963 1.241 0.522) 3.255 0.832 ( 1.394 -0.367 -1.013) 1.762 0.832 ( 1.394 0.367 -1.013) 1.762 0.893 ( -3.391 -0.605 -1.289) 3.678 0.893 ( -3.391 0.605 -1.289) 3.678 0.980 ( 1.071 -1.676 -0.769) 2.133 0.980 ( 1.071 1.676 -0.769) 2.133 0.998 ( -0.409 -1.427 0.243) 1.504 0.998 ( -0.409 1.427 0.243) 1.504 1.170 ( 1.420 -1.465 -0.506) 2.102 1.170 ( 1.420 1.465 -0.506) 2.102 1.200 ( -0.938 -2.134 -0.201) 2.340 1.200 ( -0.938 2.134 -0.201) 2.340 1.465 ( 0.362 -1.159 -0.235) 1.237 1.465 ( 0.362 1.159 -0.235) 1.237 1.487 ( -1.641 -0.848 -0.845) 2.031 1.487 ( -1.641 0.848 -0.845) 2.031 1.694 ( 4.390 -2.963 0.409) 5.312 1.694 ( 4.390 2.963 0.409) 5.312 1.791 ( -3.546 -2.662 0.999) 4.545 1.791 ( -3.546 2.662 0.999) 4.545 2.047 ( 1.121 -2.518 -0.831) 2.879 2.047 ( 1.121 2.518 -0.831) 2.879 2.077 ( -1.190 -2.452 0.370) 2.750 2.077 ( -1.190 2.452 0.370) 2.750 2.158 ( 0.308 -0.546 -0.471) 0.784 2.158 ( 0.308 0.546 -0.471) 0.784 2.175 ( -0.838 -0.976 0.162) 1.297 2.175 ( -0.838 0.976 0.162) 1.297 2.375 ( 1.977 -2.542 -0.618) 3.279 2.375 ( 1.977 2.542 -0.618) 3.279 2.422 ( -1.758 -1.303 -0.574) 2.262 2.422 ( -1.758 1.303 -0.574) 2.262 2.604 ( 0.788 -1.994 -0.974) 2.355 2.604 ( 0.788 1.994 -0.974) 2.355 2.636 ( -2.036 -0.690 -2.388) 3.213 2.636 ( -2.036 0.690 -2.388) 3.213 3.324 ( 5.338 -2.969 -0.442) 6.124 3.324 ( 5.338 2.969 -0.442) 6.124 3.424 ( -2.994 -3.662 0.201) 4.735 3.424 ( -2.994 3.662 0.201) 4.735 3.791 ( 0.979 -3.111 0.140) 3.265 3.791 ( 0.979 3.111 0.140) 3.265 3.815 ( -0.875 -4.091 -0.201) 4.189 3.815 ( -0.875 4.091 -0.201) 4.189 4.229 ( 0.132 -0.151 -0.031) 0.203 4.229 ( 0.132 0.151 -0.031) 0.203 4.232 ( -0.118 -0.115 0.037) 0.169 4.232 ( -0.118 0.115 0.037) 0.169 9.592 ( 0.954 -4.203 -0.763) 4.377 9.592 ( 0.954 4.203 -0.763) 4.377 9.628 ( -2.075 -2.676 -3.152) 4.626 9.628 ( -2.075 2.676 -3.152) 4.626 10.168 ( 1.932 -0.643 -0.671) 2.144 10.168 ( 1.932 0.643 -0.671) 2.144 10.211 ( -1.342 -1.432 -0.325) 1.989 10.211 ( -1.342 1.432 -0.325) 1.989 10.348 ( 3.696 -1.262 1.968) 4.373 10.348 ( 3.696 1.262 1.968) 4.373 10.438 ( -3.430 -2.459 1.341) 4.429 10.438 ( -3.430 2.459 1.341) 4.429 ======================= Grid point 42 (17/32) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.283 ( 0.000 0.000 5.713) 5.713 0.399 ( 0.000 0.000 1.091) 1.091 0.431 ( 0.000 0.000 9.758) 9.758 0.479 ( 0.000 0.000 6.438) 6.438 0.488 ( 0.000 0.000 3.560) 3.560 0.520 ( 0.000 0.000 2.541) 2.541 0.557 ( 0.000 0.000 -0.365) 0.365 0.585 ( 0.000 0.000 5.258) 5.258 0.609 ( 0.000 0.000 5.052) 5.052 0.625 ( 0.000 0.000 8.134) 8.134 0.642 ( 0.000 0.000 -0.204) 0.204 0.737 ( 0.000 0.000 -0.621) 0.621 0.737 ( 0.000 0.000 -1.848) 1.848 0.756 ( 0.000 0.000 -4.947) 4.947 0.783 ( 0.000 0.000 -0.322) 0.322 0.848 ( 0.000 0.000 -3.282) 3.282 0.868 ( 0.000 0.000 -2.955) 2.955 0.897 ( 0.000 0.000 0.768) 0.768 0.917 ( 0.000 0.000 -5.320) 5.320 0.951 ( 0.000 0.000 -0.720) 0.720 1.022 ( 0.000 0.000 1.850) 1.850 1.163 ( 0.000 0.000 3.558) 3.558 1.186 ( 0.000 0.000 -2.545) 2.545 1.223 ( 0.000 0.000 -1.927) 1.927 1.367 ( 0.000 0.000 2.088) 2.088 1.379 ( 0.000 0.000 2.196) 2.196 1.441 ( 0.000 0.000 -1.335) 1.335 1.472 ( 0.000 0.000 -1.793) 1.793 1.628 ( 0.000 0.000 0.124) 0.124 1.653 ( 0.000 0.000 -1.091) 1.091 1.837 ( 0.000 0.000 2.026) 2.026 1.880 ( 0.000 0.000 1.191) 1.191 1.906 ( 0.000 0.000 2.122) 2.122 1.911 ( 0.000 0.000 -1.871) 1.871 1.960 ( 0.000 0.000 -2.419) 2.419 2.015 ( 0.000 0.000 -2.683) 2.683 2.135 ( 0.000 0.000 0.245) 0.245 2.156 ( 0.000 0.000 -0.731) 0.731 2.204 ( 0.000 0.000 1.167) 1.167 2.242 ( 0.000 0.000 -0.901) 0.901 2.310 ( 0.000 0.000 1.924) 1.924 2.339 ( 0.000 0.000 2.185) 2.185 2.426 ( 0.000 0.000 -3.049) 3.049 2.434 ( 0.000 0.000 0.184) 0.184 2.457 ( 0.000 0.000 -3.260) 3.260 2.475 ( 0.000 0.000 -1.504) 1.504 2.558 ( 0.000 0.000 0.983) 0.983 2.595 ( 0.000 0.000 -0.633) 0.633 3.224 ( 0.000 0.000 1.248) 1.248 3.276 ( 0.000 0.000 -0.825) 0.825 3.476 ( 0.000 0.000 0.483) 0.483 3.550 ( 0.000 0.000 -3.439) 3.439 3.771 ( 0.000 0.000 0.542) 0.542 3.789 ( 0.000 0.000 -0.080) 0.080 4.008 ( 0.000 0.000 2.366) 2.366 4.125 ( 0.000 0.000 -3.088) 3.088 4.265 ( 0.000 0.000 0.180) 0.180 4.272 ( 0.000 0.000 -0.136) 0.136 4.274 ( 0.000 0.000 0.040) 0.040 4.278 ( 0.000 0.000 -0.061) 0.061 9.323 ( 0.000 0.000 3.708) 3.708 9.364 ( 0.000 0.000 2.476) 2.476 9.464 ( 0.000 0.000 -2.759) 2.759 9.553 ( 0.000 0.000 -5.526) 5.526 10.219 ( 0.000 0.000 -0.140) 0.140 10.256 ( 0.000 0.000 -0.008) 0.008 10.258 ( 0.000 0.000 1.653) 1.653 10.335 ( 0.000 0.000 -2.270) 2.270 10.410 ( 0.000 0.000 2.701) 2.701 10.520 ( 0.000 0.000 -3.628) 3.628 10.616 ( 0.000 0.000 4.236) 4.236 10.765 ( 0.000 0.000 -2.537) 2.537 ======================= Grid point 43 (18/32) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.319 ( 2.614 0.000 3.923) 4.714 0.375 ( -1.994 0.000 1.723) 2.636 0.427 ( 2.091 0.000 8.641) 8.891 0.485 ( 0.684 0.000 4.787) 4.836 0.496 ( -0.044 0.000 4.251) 4.251 0.527 ( -5.468 0.000 4.298) 6.955 0.531 ( 1.257 0.000 3.698) 3.906 0.568 ( -0.654 0.000 0.253) 0.701 0.594 ( 0.524 0.000 4.544) 4.574 0.630 ( -1.335 0.000 0.656) 1.487 0.721 ( 4.369 0.000 -0.589) 4.409 0.738 ( 0.404 0.000 -1.421) 1.477 0.747 ( 4.826 0.000 1.769) 5.140 0.760 ( -1.388 0.000 -1.272) 1.883 0.794 ( -0.143 0.000 -2.072) 2.077 0.861 ( 0.618 0.000 -2.683) 2.753 0.868 ( -0.069 0.000 -2.728) 2.729 0.882 ( -2.073 0.000 0.427) 2.116 0.918 ( 1.228 0.000 0.222) 1.248 0.942 ( -0.859 0.000 -0.060) 0.861 1.050 ( 0.939 0.000 0.377) 1.012 1.086 ( -3.620 0.000 2.278) 4.277 1.182 ( -0.786 0.000 -2.092) 2.235 1.188 ( -1.843 0.000 -2.427) 3.047 1.368 ( 0.148 0.000 2.129) 2.134 1.374 ( -0.327 0.000 2.169) 2.193 1.451 ( 0.692 0.000 -1.421) 1.581 1.465 ( -0.524 0.000 -1.667) 1.748 1.650 ( 2.119 0.000 0.921) 2.311 1.683 ( 0.268 0.000 -0.399) 0.481 1.846 ( 1.439 0.000 0.427) 1.501 1.884 ( 0.402 0.000 1.496) 1.549 1.892 ( -1.774 0.000 -1.619) 2.401 1.897 ( -0.646 0.000 1.935) 2.040 1.977 ( 1.247 0.000 -2.563) 2.850 2.004 ( -0.964 0.000 -2.694) 2.861 2.139 ( 0.657 0.000 -0.059) 0.659 2.157 ( -0.412 0.000 -0.882) 0.974 2.203 ( 0.368 0.000 0.819) 0.897 2.226 ( -1.210 0.000 -0.329) 1.254 2.317 ( 0.589 0.000 1.957) 2.043 2.332 ( -0.581 0.000 2.074) 2.154 2.434 ( 0.625 0.000 -3.046) 3.110 2.440 ( 0.556 0.000 0.057) 0.559 2.449 ( -0.587 0.000 -3.164) 3.218 2.458 ( -1.024 0.000 -0.647) 1.211 2.571 ( 0.883 0.000 0.371) 0.957 2.588 ( -0.589 0.000 -0.351) 0.686 3.268 ( 3.529 0.000 1.938) 4.026 3.335 ( 0.810 0.000 0.515) 0.960 3.437 ( 0.539 0.000 -2.596) 2.652 3.519 ( -3.294 0.000 -4.830) 5.846 3.770 ( 0.085 0.000 0.161) 0.182 3.779 ( -0.665 0.000 -0.196) 0.693 4.053 ( 2.966 0.000 0.960) 3.117 4.108 ( -1.610 0.000 -1.590) 2.263 4.266 ( 0.108 0.000 0.153) 0.188 4.269 ( -0.153 0.000 0.047) 0.160 4.277 ( 0.204 0.000 -0.031) 0.206 4.280 ( 0.018 0.000 -0.136) 0.137 9.330 ( 0.586 0.000 3.499) 3.548 9.349 ( -0.974 0.000 2.909) 3.068 9.491 ( 1.958 0.000 -3.575) 4.076 9.534 ( -1.576 0.000 -4.934) 5.180 10.214 ( 0.453 0.000 1.169) 1.254 10.242 ( -1.413 0.000 1.841) 2.321 10.272 ( 0.846 0.000 -1.134) 1.415 10.297 ( -1.547 0.000 -1.275) 2.005 10.478 ( 3.793 0.000 1.547) 4.097 10.543 ( -0.717 0.000 -1.282) 1.469 10.623 ( 2.648 0.000 1.099) 2.867 10.714 ( -3.925 0.000 -2.041) 4.424 ======================= Grid point 45 (19/32) ======================= q-point: ( 0.00 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.401 ( 0.000 7.781 3.162) 8.399 0.439 ( 0.000 0.971 8.347) 8.403 0.465 ( 0.000 3.830 0.807) 3.914 0.522 ( 0.000 0.385 4.735) 4.751 0.522 ( 0.000 3.219 4.690) 5.688 0.561 ( 0.000 3.638 2.650) 4.501 0.570 ( 0.000 3.331 3.934) 5.155 0.619 ( 0.000 2.142 3.414) 4.031 0.652 ( 0.000 4.211 1.061) 4.342 0.659 ( 0.000 1.087 -0.838) 1.373 0.699 ( 0.000 -0.847 -3.468) 3.570 0.727 ( 0.000 5.887 3.023) 6.618 0.758 ( 0.000 1.618 -1.858) 2.464 0.800 ( 0.000 2.937 1.140) 3.151 0.846 ( 0.000 6.141 -0.705) 6.181 0.881 ( 0.000 0.408 -2.860) 2.889 0.899 ( 0.000 1.880 -4.061) 4.475 0.920 ( 0.000 3.158 1.646) 3.561 0.946 ( 0.000 4.815 -3.240) 5.804 0.980 ( 0.000 3.362 -0.825) 3.462 1.006 ( 0.000 -1.326 1.927) 2.339 1.130 ( 0.000 -2.339 2.344) 3.311 1.136 ( 0.000 -4.007 -1.751) 4.373 1.188 ( 0.000 -2.198 -1.119) 2.467 1.396 ( 0.000 2.131 0.818) 2.283 1.423 ( 0.000 3.428 1.556) 3.765 1.467 ( 0.000 1.861 -0.471) 1.920 1.473 ( 0.000 0.177 -2.016) 2.024 1.614 ( 0.000 -1.091 0.507) 1.203 1.649 ( 0.000 -0.324 -1.255) 1.296 1.837 ( 0.000 0.121 2.088) 2.092 1.897 ( 0.000 0.818 0.722) 1.091 1.911 ( 0.000 1.037 -0.738) 1.273 1.962 ( 0.000 4.327 1.870) 4.714 1.983 ( 0.000 1.894 -2.482) 3.122 2.077 ( 0.000 3.998 -2.758) 4.857 2.135 ( 0.000 0.179 -0.088) 0.199 2.147 ( 0.000 -0.690 -0.732) 1.006 2.192 ( 0.000 -0.829 1.109) 1.385 2.231 ( 0.000 -0.994 -0.774) 1.260 2.324 ( 0.000 0.126 1.312) 1.318 2.382 ( 0.000 4.348 -0.847) 4.429 2.418 ( 0.000 -0.808 -2.923) 3.032 2.449 ( 0.000 -0.988 -2.474) 2.664 2.460 ( 0.000 2.690 0.204) 2.698 2.507 ( 0.000 2.850 -1.595) 3.266 2.535 ( 0.000 -1.693 1.263) 2.112 2.591 ( 0.000 -0.108 -1.182) 1.186 3.227 ( 0.000 0.300 1.123) 1.162 3.272 ( 0.000 -0.370 -0.685) 0.779 3.471 ( 0.000 -0.475 0.957) 1.069 3.540 ( 0.000 -1.004 -2.945) 3.111 3.756 ( 0.000 -1.107 0.363) 1.165 3.771 ( 0.000 -1.443 -0.123) 1.449 3.969 ( 0.000 -3.621 2.078) 4.175 4.061 ( 0.000 -5.539 -1.799) 5.824 4.255 ( 0.000 -0.863 0.159) 0.878 4.261 ( 0.000 -0.967 -0.068) 0.969 4.264 ( 0.000 -0.917 0.058) 0.919 4.267 ( 0.000 -0.946 -0.059) 0.948 9.383 ( 0.000 4.960 3.339) 5.979 9.429 ( 0.000 5.277 -0.917) 5.356 9.490 ( 0.000 2.325 -2.696) 3.560 9.576 ( 0.000 1.880 -4.729) 5.089 10.193 ( 0.000 -2.387 -0.612) 2.464 10.239 ( 0.000 -2.468 -1.379) 2.827 10.258 ( 0.000 -0.189 1.655) 1.665 10.317 ( 0.000 -0.993 -1.084) 1.470 10.377 ( 0.000 -2.757 2.096) 3.463 10.454 ( 0.000 -5.456 -1.878) 5.770 10.579 ( 0.000 -2.896 4.255) 5.147 10.704 ( 0.000 -5.124 -1.151) 5.252 ======================= Grid point 46 (20/32) ======================= q-point: ( 0.33 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.426 ( 1.999 6.693 2.849) 7.544 0.434 ( 1.245 2.343 6.604) 7.117 0.456 ( -0.741 5.057 1.363) 5.290 0.499 ( -2.214 1.273 3.839) 4.611 0.537 ( -0.225 3.883 3.674) 5.351 0.562 ( -2.383 2.846 4.143) 5.562 0.586 ( 2.815 1.884 2.132) 4.002 0.638 ( -1.017 2.684 0.896) 3.007 0.646 ( 2.568 5.185 2.704) 6.386 0.662 ( -0.095 4.010 0.689) 4.070 0.722 ( 1.802 -0.029 -2.165) 2.817 0.749 ( 1.313 0.488 -0.064) 1.402 0.772 ( 0.670 1.270 -1.403) 2.008 0.793 ( -0.978 2.895 0.682) 3.131 0.822 ( -0.016 3.952 0.852) 4.043 0.886 ( -0.353 0.705 -0.605) 0.994 0.899 ( 0.461 2.455 -2.094) 3.259 0.916 ( -1.234 3.518 -0.862) 3.827 0.954 ( 1.341 5.058 -0.463) 5.253 0.975 ( -0.517 3.826 -0.769) 3.937 1.037 ( 1.290 -0.978 -0.101) 1.621 1.068 ( -2.822 -1.233 1.389) 3.378 1.132 ( -0.545 -3.823 -0.969) 3.982 1.152 ( -2.320 -2.291 -1.286) 3.505 1.398 ( 0.184 2.119 1.095) 2.392 1.408 ( -0.783 2.550 1.397) 3.011 1.460 ( -0.028 0.708 -1.002) 1.227 1.467 ( -0.410 0.085 -1.657) 1.709 1.650 ( 2.743 0.263 1.084) 2.961 1.686 ( 0.723 0.518 -0.469) 1.005 1.837 ( 0.884 -0.714 0.937) 1.473 1.880 ( -1.863 -0.641 -0.645) 2.073 1.915 ( 0.752 2.334 0.838) 2.591 1.941 ( -1.334 3.208 1.250) 3.692 2.008 ( 1.605 2.636 -2.226) 3.805 2.049 ( -1.911 3.252 -2.385) 4.463 2.140 ( 0.559 0.202 -0.276) 0.655 2.151 ( 0.012 -0.422 -0.719) 0.834 2.190 ( 0.227 -0.966 0.884) 1.329 2.213 ( -1.344 -0.998 -0.272) 1.696 2.336 ( 0.993 0.623 0.986) 1.532 2.364 ( -1.302 2.234 -0.006) 2.586 2.426 ( 0.480 0.229 -2.679) 2.731 2.436 ( -0.528 0.184 -2.093) 2.167 2.472 ( 0.594 1.707 -0.091) 1.810 2.488 ( -0.919 1.815 -0.230) 2.048 2.559 ( 1.318 -0.384 -0.188) 1.385 2.583 ( -0.719 -0.115 -0.934) 1.184 3.273 ( 3.612 0.488 1.714) 4.028 3.335 ( 1.582 -0.017 0.085) 1.585 3.429 ( -0.198 -0.701 -1.615) 1.771 3.506 ( -3.381 -1.271 -4.116) 5.476 3.756 ( 0.145 -0.983 0.090) 0.998 3.764 ( -0.478 -1.147 -0.186) 1.257 4.006 ( 2.467 -4.265 1.015) 5.030 4.049 ( -1.147 -5.154 -0.843) 5.347 4.256 ( 0.112 -0.862 0.135) 0.879 4.259 ( -0.114 -0.869 0.028) 0.877 4.266 ( 0.130 -1.016 -0.002) 1.024 4.268 ( -0.018 -1.051 -0.065) 1.053 9.388 ( 0.512 4.903 2.825) 5.681 9.408 ( -1.209 4.909 1.040) 5.161 9.519 ( 1.880 2.401 -3.604) 4.721 9.559 ( -1.419 2.049 -4.390) 5.049 10.199 ( 0.844 -1.664 0.024) 1.866 10.229 ( -1.340 -2.142 -0.306) 2.545 10.259 ( 0.579 -0.604 0.400) 0.928 10.282 ( -1.430 -1.071 -0.387) 1.829 10.438 ( 3.275 -3.294 1.136) 4.782 10.484 ( 0.568 -4.977 -1.602) 5.259 10.577 ( 1.423 -3.636 2.787) 4.797 10.656 ( -3.794 -4.959 -0.704) 6.283 ======================= Grid point 48 (21/32) ======================= q-point: ( 0.00 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.476 ( 0.000 2.520 5.456) 6.010 0.515 ( 0.000 2.273 4.477) 5.021 0.518 ( 0.000 1.865 1.796) 2.589 0.540 ( 0.000 2.291 0.588) 2.365 0.578 ( 0.000 1.706 2.808) 3.286 0.615 ( 0.000 -2.073 0.360) 2.104 0.637 ( 0.000 2.271 2.353) 3.270 0.647 ( 0.000 3.088 3.096) 4.373 0.689 ( 0.000 2.389 -0.096) 2.391 0.699 ( 0.000 2.847 1.773) 3.354 0.749 ( 0.000 2.815 -1.154) 3.043 0.785 ( 0.000 0.878 -1.408) 1.659 0.807 ( 0.000 2.924 -1.381) 3.233 0.859 ( 0.000 1.496 0.395) 1.547 0.862 ( 0.000 -1.427 -1.012) 1.749 0.911 ( 0.000 -0.157 -5.174) 5.176 0.939 ( 0.000 0.024 1.718) 1.718 0.995 ( 0.000 1.020 0.733) 1.256 1.009 ( 0.000 -2.754 -0.391) 2.781 1.042 ( 0.000 -1.420 -1.375) 1.977 1.055 ( 0.000 7.811 2.276) 8.136 1.101 ( 0.000 4.880 -1.070) 4.996 1.125 ( 0.000 3.333 0.322) 3.349 1.189 ( 0.000 2.370 -0.587) 2.442 1.434 ( 0.000 1.351 -0.451) 1.424 1.466 ( 0.000 -0.460 -1.468) 1.538 1.496 ( 0.000 3.233 0.887) 3.353 1.511 ( 0.000 1.832 0.317) 1.859 1.596 ( 0.000 -0.385 0.883) 0.963 1.638 ( 0.000 -0.930 -1.469) 1.739 1.843 ( 0.000 0.466 2.016) 2.069 1.888 ( 0.000 -1.278 0.064) 1.279 1.961 ( 0.000 3.088 0.290) 3.102 2.017 ( 0.000 1.038 -1.930) 2.192 2.056 ( 0.000 4.069 1.972) 4.522 2.119 ( 0.000 0.321 -0.127) 0.345 2.138 ( 0.000 -0.028 -0.703) 0.704 2.157 ( 0.000 1.374 -1.041) 1.724 2.178 ( 0.000 -0.519 0.506) 0.725 2.207 ( 0.000 -1.224 -0.564) 1.347 2.317 ( 0.000 -0.172 0.731) 0.751 2.391 ( 0.000 -2.296 -2.050) 3.078 2.420 ( 0.000 -0.906 -1.597) 1.836 2.438 ( 0.000 -0.509 -2.666) 2.714 2.526 ( 0.000 3.499 0.409) 3.523 2.548 ( 0.000 3.414 -1.046) 3.571 2.569 ( 0.000 2.498 -1.938) 3.162 2.597 ( 0.000 0.465 -1.425) 1.499 3.236 ( 0.000 0.591 0.768) 0.969 3.262 ( 0.000 -0.545 -0.292) 0.618 3.462 ( 0.000 -0.162 1.294) 1.304 3.508 ( 0.000 -1.995 -1.412) 2.444 3.749 ( 0.000 1.065 -0.311) 1.110 3.750 ( 0.000 -0.044 -0.186) 0.191 3.875 ( 0.000 -4.941 1.360) 5.125 3.931 ( 0.000 -6.509 -0.855) 6.565 4.236 ( 0.000 -0.839 0.108) 0.846 4.239 ( 0.000 -0.964 -0.034) 0.965 4.243 ( 0.000 -0.889 0.025) 0.890 4.246 ( 0.000 -0.972 -0.052) 0.974 9.496 ( 0.000 5.402 2.254) 5.853 9.526 ( 0.000 3.484 -3.625) 5.027 9.541 ( 0.000 2.097 -2.866) 3.551 9.607 ( 0.000 0.539 -2.532) 2.589 10.141 ( 0.000 -2.124 -1.237) 2.458 10.161 ( 0.000 -3.903 -1.868) 4.327 10.223 ( 0.000 -2.985 -0.108) 2.987 10.277 ( 0.000 -4.127 -2.305) 4.727 10.344 ( 0.000 0.230 2.476) 2.487 10.368 ( 0.000 -1.274 1.832) 2.231 10.527 ( 0.000 -1.674 3.567) 3.940 10.593 ( 0.000 -4.931 0.860) 5.006 ======================= Grid point 49 (22/32) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.490 ( 1.588 3.373 5.066) 6.290 0.518 ( -0.007 2.392 3.149) 3.955 0.548 ( 0.381 3.544 2.080) 4.127 0.554 ( -0.570 2.460 1.987) 3.213 0.603 ( 3.320 1.066 1.088) 3.653 0.616 ( 0.639 1.304 4.773) 4.989 0.630 ( -0.945 3.572 2.840) 4.660 0.659 ( 0.779 0.974 1.823) 2.209 0.707 ( 1.771 0.586 -0.489) 1.928 0.740 ( 1.719 2.234 -0.135) 2.822 0.750 ( 0.435 3.052 -2.148) 3.757 0.763 ( -0.186 1.160 -0.546) 1.296 0.795 ( -1.765 0.869 -1.432) 2.433 0.819 ( -2.052 -0.292 1.180) 2.385 0.850 ( -0.693 -0.586 -1.574) 1.816 0.893 ( -2.182 -0.392 -1.369) 2.605 0.955 ( 1.037 0.248 1.139) 1.561 0.985 ( -1.225 -0.397 -0.020) 1.288 1.005 ( 1.213 -1.424 -1.082) 2.161 1.035 ( -0.794 -1.732 -1.575) 2.472 1.082 ( 0.487 6.077 -0.506) 6.117 1.099 ( -0.781 6.191 -1.410) 6.398 1.113 ( 1.499 4.623 1.624) 5.124 1.164 ( -2.105 3.360 0.078) 3.966 1.434 ( 0.218 1.302 -0.028) 1.320 1.455 ( -1.786 1.705 0.468) 2.514 1.463 ( -0.106 -0.296 -1.140) 1.183 1.473 ( -1.274 0.325 -0.688) 1.484 1.669 ( 4.243 1.611 1.363) 4.738 1.706 ( 2.696 1.130 -0.392) 2.949 1.818 ( -1.103 -1.071 1.650) 2.255 1.855 ( -2.693 -1.872 0.035) 3.280 1.974 ( 1.190 3.280 0.394) 3.512 2.008 ( -1.315 3.061 0.041) 3.332 2.056 ( 0.874 1.456 -0.680) 1.829 2.095 ( -2.044 0.852 -0.965) 2.416 2.143 ( 0.575 0.007 -0.464) 0.739 2.153 ( 0.069 0.533 -0.767) 0.936 2.173 ( -0.062 -0.649 0.579) 0.872 2.192 ( -1.187 -0.882 -0.294) 1.508 2.339 ( 1.732 0.283 0.143) 1.761 2.382 ( -1.593 0.182 -1.558) 2.236 2.412 ( 0.512 -2.107 -1.361) 2.560 2.431 ( -0.764 -1.287 -2.073) 2.557 2.530 ( 0.287 3.489 0.299) 3.514 2.538 ( -0.498 3.430 -0.316) 3.481 2.580 ( 0.630 1.556 -1.612) 2.328 2.592 ( -0.406 0.650 -1.456) 1.646 3.289 ( 4.017 1.143 1.022) 4.300 3.333 ( 3.916 -0.243 -0.809) 4.007 3.414 ( -2.590 -0.468 0.248) 2.644 3.468 ( -3.530 -2.276 -2.226) 4.754 3.749 ( 0.155 0.674 -0.138) 0.705 3.753 ( -0.060 0.745 -0.253) 0.789 3.898 ( 1.525 -5.688 0.802) 5.943 3.924 ( -0.668 -6.390 -0.297) 6.432 4.237 ( 0.127 -0.828 0.086) 0.842 4.240 ( -0.027 -0.862 -0.022) 0.863 4.243 ( 0.009 -1.007 0.030) 1.008 4.245 ( -0.087 -1.014 -0.045) 1.019 9.498 ( 0.199 5.078 1.412) 5.275 9.508 ( -0.770 4.228 -1.015) 4.416 9.565 ( 1.370 1.491 -3.326) 3.895 9.594 ( -1.047 0.791 -2.737) 3.035 10.156 ( 1.007 -1.905 -1.429) 2.585 10.168 ( 0.154 -2.694 -1.800) 3.244 10.222 ( 0.159 -3.465 -0.268) 3.479 10.244 ( -1.741 -3.226 -1.000) 3.800 10.392 ( 2.256 -0.373 1.795) 2.907 10.401 ( 2.411 -1.579 0.611) 2.946 10.506 ( -0.882 -2.826 3.318) 4.447 10.549 ( -3.337 -4.766 1.217) 5.944 ======================= Grid point 51 (23/32) ======================= q-point: ( 0.00 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.521 ( 0.000 -1.062 3.840) 3.984 0.521 ( 0.000 1.062 3.840) 3.984 0.558 ( 0.000 -2.496 1.262) 2.797 0.558 ( 0.000 2.496 1.262) 2.797 0.586 ( 0.000 -0.975 0.457) 1.076 0.586 ( 0.000 0.975 0.457) 1.076 0.667 ( 0.000 -0.414 2.813) 2.843 0.667 ( 0.000 0.414 2.813) 2.843 0.733 ( 0.000 -0.406 1.522) 1.576 0.733 ( 0.000 0.406 1.522) 1.576 0.788 ( 0.000 -0.871 -0.661) 1.094 0.788 ( 0.000 0.871 -0.661) 1.094 0.840 ( 0.000 -0.577 0.574) 0.814 0.840 ( 0.000 0.577 0.574) 0.814 0.901 ( 0.000 -1.383 -2.736) 3.065 0.901 ( 0.000 1.383 -2.736) 3.065 0.932 ( 0.000 -2.341 -1.826) 2.970 0.932 ( 0.000 2.341 -1.826) 2.970 1.009 ( 0.000 -0.980 0.115) 0.987 1.009 ( 0.000 0.980 0.115) 0.987 1.155 ( 0.000 -1.045 1.076) 1.500 1.155 ( 0.000 1.045 1.076) 1.500 1.204 ( 0.000 -2.107 -0.555) 2.179 1.204 ( 0.000 2.107 -0.555) 2.179 1.454 ( 0.000 -0.753 -1.083) 1.319 1.454 ( 0.000 0.753 -1.083) 1.319 1.532 ( 0.000 -0.078 0.898) 0.901 1.532 ( 0.000 0.078 0.898) 0.901 1.610 ( 0.000 -1.557 -0.560) 1.654 1.610 ( 0.000 1.557 -0.560) 1.654 1.859 ( 0.000 -1.194 1.188) 1.684 1.859 ( 0.000 1.194 1.188) 1.684 2.014 ( 0.000 -1.556 -0.603) 1.669 2.014 ( 0.000 1.556 -0.603) 1.669 2.111 ( 0.000 -1.235 1.014) 1.598 2.111 ( 0.000 1.235 1.014) 1.598 2.151 ( 0.000 -1.296 -0.658) 1.454 2.151 ( 0.000 1.296 -0.658) 1.454 2.184 ( 0.000 -0.927 -0.118) 0.934 2.184 ( 0.000 0.927 -0.118) 0.934 2.337 ( 0.000 -2.200 -0.382) 2.233 2.337 ( 0.000 2.200 -0.382) 2.233 2.420 ( 0.000 -0.607 -1.764) 1.865 2.420 ( 0.000 0.607 -1.764) 1.865 2.580 ( 0.000 -1.376 -1.010) 1.707 2.580 ( 0.000 1.376 -1.010) 1.707 2.600 ( 0.000 -0.884 -1.911) 2.105 2.600 ( 0.000 0.884 -1.911) 2.105 3.250 ( 0.000 -0.651 0.258) 0.701 3.250 ( 0.000 0.651 0.258) 0.701 3.472 ( 0.000 -1.215 0.348) 1.264 3.472 ( 0.000 1.215 0.348) 1.264 3.780 ( 0.000 -2.265 -0.003) 2.265 3.780 ( 0.000 2.265 -0.003) 2.265 3.816 ( 0.000 -3.649 -0.335) 3.664 3.816 ( 0.000 3.649 -0.335) 3.664 4.227 ( 0.000 -0.100 0.042) 0.108 4.227 ( 0.000 0.100 0.042) 0.108 4.234 ( 0.000 -0.062 -0.036) 0.072 4.234 ( 0.000 0.062 -0.036) 0.072 9.562 ( 0.000 -0.292 -3.253) 3.267 9.562 ( 0.000 0.292 -3.253) 3.267 9.585 ( 0.000 -2.723 -0.078) 2.725 9.585 ( 0.000 2.723 -0.078) 2.725 10.117 ( 0.000 -0.132 -1.215) 1.222 10.117 ( 0.000 0.132 -1.215) 1.222 10.202 ( 0.000 -1.783 -2.215) 2.844 10.202 ( 0.000 1.783 -2.215) 2.844 10.359 ( 0.000 -0.563 2.710) 2.768 10.359 ( 0.000 0.563 2.710) 2.768 10.524 ( 0.000 -1.566 2.294) 2.777 10.524 ( 0.000 1.566 2.294) 2.777 ======================= Grid point 53 (24/32) ======================= q-point: ( 0.33 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.542 ( 1.683 -1.171 3.756) 4.279 0.542 ( 1.683 1.171 3.756) 4.279 0.579 ( -0.799 -0.961 2.762) 3.032 0.579 ( -0.799 0.961 2.762) 3.032 0.616 ( 3.477 -0.403 1.466) 3.795 0.616 ( 3.477 0.403 1.466) 3.795 0.670 ( -0.391 -0.633 2.368) 2.482 0.670 ( -0.391 0.633 2.368) 2.482 0.741 ( 1.529 -2.177 0.748) 2.764 0.741 ( 1.529 2.177 0.748) 2.764 0.782 ( -0.315 -0.285 -0.587) 0.725 0.782 ( -0.315 0.285 -0.587) 0.725 0.811 ( -1.199 -0.701 -1.035) 1.732 0.811 ( -1.199 0.701 -1.035) 1.732 0.858 ( -3.931 -2.287 -1.668) 4.844 0.858 ( -3.931 2.287 -1.668) 4.844 0.956 ( 2.154 -0.810 -1.475) 2.733 0.956 ( 2.154 0.810 -1.475) 2.733 0.998 ( -1.212 -0.725 -0.255) 1.435 0.998 ( -1.212 0.725 -0.255) 1.435 1.169 ( 1.046 -0.723 0.464) 1.354 1.169 ( 1.046 0.723 0.464) 1.354 1.193 ( -0.884 -1.754 -0.349) 1.995 1.193 ( -0.884 1.754 -0.349) 1.995 1.453 ( 0.140 -0.670 -0.774) 1.033 1.453 ( 0.140 0.670 -0.774) 1.033 1.474 ( -2.075 -0.291 -0.271) 2.113 1.474 ( -2.075 0.291 -0.271) 2.113 1.707 ( 5.419 -1.477 0.730) 5.664 1.707 ( 5.419 1.477 0.730) 5.664 1.815 ( -3.692 -1.339 1.157) 4.094 1.815 ( -3.692 1.339 1.157) 4.094 2.033 ( 1.592 -1.656 -0.538) 2.359 2.033 ( 1.592 1.656 -0.538) 2.359 2.082 ( -2.423 -1.793 0.100) 3.016 2.082 ( -2.423 1.793 0.100) 3.016 2.149 ( 0.779 -0.622 -0.339) 1.053 2.149 ( 0.779 0.622 -0.339) 1.053 2.175 ( -1.064 -0.770 -0.139) 1.321 2.175 ( -1.064 0.770 -0.139) 1.321 2.361 ( 1.769 -1.816 -0.596) 2.604 2.361 ( 1.769 1.816 -0.596) 2.604 2.401 ( -1.499 -1.142 -1.331) 2.307 2.401 ( -1.499 1.142 -1.331) 2.307 2.583 ( 0.277 -1.181 -0.986) 1.563 2.583 ( 0.277 1.181 -0.986) 1.563 2.592 ( -0.505 -0.983 -1.330) 1.730 2.592 ( -0.505 0.983 -1.330) 1.730 3.317 ( 4.901 -1.335 -0.216) 5.084 3.317 ( 4.901 1.335 -0.216) 5.084 3.424 ( -3.892 -1.600 -0.117) 4.209 3.424 ( -3.892 1.600 -0.117) 4.209 3.793 ( 0.901 -3.016 0.033) 3.148 3.793 ( 0.901 3.016 0.033) 3.148 3.810 ( -0.507 -3.632 -0.188) 3.672 3.810 ( -0.507 3.632 -0.188) 3.672 4.229 ( 0.137 -0.100 0.020) 0.171 4.229 ( 0.137 0.100 0.020) 0.171 4.232 ( -0.137 -0.077 -0.019) 0.158 4.232 ( -0.137 0.077 -0.019) 0.158 9.566 ( 0.410 -1.439 -2.184) 2.648 9.566 ( 0.410 1.439 -2.184) 2.648 9.578 ( -0.520 -2.386 -0.629) 2.522 9.578 ( -0.520 2.386 -0.629) 2.522 10.140 ( 1.755 -0.610 -1.522) 2.402 10.140 ( 1.755 0.610 -1.522) 2.402 10.182 ( -1.644 -1.263 -2.014) 2.890 10.182 ( -1.644 1.263 -2.014) 2.890 10.399 ( 3.249 -0.179 2.452) 4.074 10.399 ( 3.249 0.179 2.452) 4.074 10.482 ( -3.348 -1.162 2.258) 4.202 10.482 ( -3.348 1.162 2.258) 4.202 ======================= Grid point 63 (25/32) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.379 ( 0.000 0.000 -3.207) 3.207 0.379 ( 0.000 0.000 3.207) 3.207 0.539 ( 0.000 0.000 -0.214) 0.214 0.539 ( 0.000 0.000 0.214) 0.214 0.545 ( 0.000 0.000 -1.230) 1.230 0.545 ( 0.000 0.000 1.230) 1.230 0.612 ( 0.000 0.000 -6.878) 6.878 0.612 ( 0.000 0.000 6.878) 6.878 0.659 ( 0.000 0.000 -0.269) 0.269 0.659 ( 0.000 0.000 0.269) 0.269 0.674 ( 0.000 0.000 -3.264) 3.264 0.674 ( 0.000 0.000 3.264) 3.264 0.775 ( 0.000 0.000 -3.526) 3.526 0.775 ( 0.000 0.000 3.526) 3.526 0.799 ( 0.000 0.000 -2.754) 2.754 0.799 ( 0.000 0.000 2.754) 2.754 0.802 ( 0.000 0.000 -6.351) 6.351 0.802 ( 0.000 0.000 6.351) 6.351 0.927 ( 0.000 0.000 -1.631) 1.631 0.927 ( 0.000 0.000 1.631) 1.631 1.090 ( 0.000 0.000 -4.814) 4.814 1.090 ( 0.000 0.000 4.814) 4.814 1.208 ( 0.000 0.000 -0.931) 0.931 1.208 ( 0.000 0.000 0.931) 0.931 1.407 ( 0.000 0.000 -1.866) 1.866 1.407 ( 0.000 0.000 1.866) 1.866 1.429 ( 0.000 0.000 -2.328) 2.328 1.429 ( 0.000 0.000 2.328) 2.328 1.636 ( 0.000 0.000 -0.611) 0.611 1.636 ( 0.000 0.000 0.611) 0.611 1.874 ( 0.000 0.000 -1.715) 1.715 1.874 ( 0.000 0.000 1.715) 1.715 1.913 ( 0.000 0.000 -1.980) 1.980 1.913 ( 0.000 0.000 1.980) 1.980 1.957 ( 0.000 0.000 -2.752) 2.752 1.957 ( 0.000 0.000 2.752) 2.752 2.143 ( 0.000 0.000 -0.516) 0.516 2.143 ( 0.000 0.000 0.516) 0.516 2.224 ( 0.000 0.000 -0.846) 0.846 2.224 ( 0.000 0.000 0.846) 0.846 2.361 ( 0.000 0.000 -3.001) 3.001 2.361 ( 0.000 0.000 3.001) 3.001 2.392 ( 0.000 0.000 -2.899) 2.899 2.392 ( 0.000 0.000 2.899) 2.899 2.447 ( 0.000 0.000 -1.066) 1.066 2.447 ( 0.000 0.000 1.066) 1.066 2.579 ( 0.000 0.000 -0.973) 0.973 2.579 ( 0.000 0.000 0.973) 0.973 3.252 ( 0.000 0.000 -1.361) 1.361 3.252 ( 0.000 0.000 1.361) 1.361 3.498 ( 0.000 0.000 -1.678) 1.678 3.498 ( 0.000 0.000 1.678) 1.678 3.782 ( 0.000 0.000 -0.519) 0.519 3.782 ( 0.000 0.000 0.519) 0.519 4.061 ( 0.000 0.000 -2.876) 2.876 4.061 ( 0.000 0.000 2.876) 2.876 4.269 ( 0.000 0.000 -0.187) 0.187 4.269 ( 0.000 0.000 0.187) 0.187 4.276 ( 0.000 0.000 -0.106) 0.106 4.276 ( 0.000 0.000 0.106) 0.106 9.401 ( 0.000 0.000 -3.314) 3.314 9.401 ( 0.000 0.000 3.314) 3.314 9.439 ( 0.000 0.000 -5.032) 5.032 9.439 ( 0.000 0.000 5.032) 5.032 10.236 ( 0.000 0.000 -1.512) 1.512 10.236 ( 0.000 0.000 1.512) 1.512 10.293 ( 0.000 0.000 -1.721) 1.721 10.293 ( 0.000 0.000 1.721) 1.721 10.460 ( 0.000 0.000 -2.355) 2.355 10.460 ( 0.000 0.000 2.355) 2.355 10.701 ( 0.000 0.000 -3.691) 3.691 10.701 ( 0.000 0.000 3.691) 3.691 ======================= Grid point 65 (26/32) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.381 ( 0.055 0.000 -1.559) 1.560 0.381 ( 0.055 0.000 1.559) 1.560 0.539 ( 0.032 0.000 -0.119) 0.124 0.539 ( 0.032 0.000 0.119) 0.124 0.560 ( 0.911 0.000 -0.241) 0.942 0.560 ( 0.911 0.000 0.241) 0.942 0.588 ( -1.209 0.000 -4.885) 5.033 0.588 ( -1.209 0.000 4.885) 5.033 0.658 ( -0.108 0.000 -0.277) 0.298 0.658 ( -0.108 0.000 0.277) 0.298 0.669 ( -0.046 0.000 -4.141) 4.141 0.669 ( -0.046 0.000 4.141) 4.141 0.741 ( -1.426 0.000 -0.992) 1.737 0.741 ( -1.426 0.000 0.992) 1.737 0.819 ( 0.617 0.000 -0.345) 0.707 0.819 ( 0.617 0.000 0.345) 0.707 0.861 ( 3.202 0.000 -2.593) 4.121 0.861 ( 3.202 0.000 2.593) 4.121 0.932 ( 0.289 0.000 -0.799) 0.850 0.932 ( 0.289 0.000 0.799) 0.850 1.088 ( 0.048 0.000 -3.085) 3.085 1.088 ( 0.048 0.000 3.085) 3.085 1.155 ( -3.226 0.000 -1.632) 3.615 1.155 ( -3.226 0.000 1.632) 3.615 1.408 ( 0.040 0.000 -0.987) 0.987 1.408 ( 0.040 0.000 0.987) 0.987 1.428 ( -0.025 0.000 -1.219) 1.219 1.428 ( -0.025 0.000 1.219) 1.219 1.669 ( 1.789 0.000 -0.878) 1.993 1.669 ( 1.789 0.000 0.878) 1.993 1.862 ( -0.749 0.000 -1.142) 1.366 1.862 ( -0.749 0.000 1.142) 1.366 1.923 ( 0.716 0.000 -2.025) 2.148 1.923 ( 0.716 0.000 2.025) 2.148 1.948 ( -0.706 0.000 -2.393) 2.495 1.948 ( -0.706 0.000 2.393) 2.495 2.143 ( 0.005 0.000 -0.457) 0.457 2.143 ( 0.005 0.000 0.457) 0.457 2.217 ( -0.374 0.000 -0.516) 0.637 2.217 ( -0.374 0.000 0.516) 0.637 2.365 ( 0.213 0.000 -1.916) 1.928 2.365 ( 0.213 0.000 1.916) 1.928 2.389 ( -0.185 0.000 -1.863) 1.872 2.389 ( -0.185 0.000 1.863) 1.872 2.446 ( -0.041 0.000 -0.510) 0.512 2.446 ( -0.041 0.000 0.510) 0.512 2.580 ( 0.073 0.000 -0.467) 0.472 2.580 ( 0.073 0.000 0.467) 0.472 3.310 ( 4.224 0.000 -2.065) 4.702 3.310 ( 4.224 0.000 2.065) 4.702 3.445 ( -3.943 0.000 -2.387) 4.610 3.445 ( -3.943 0.000 2.387) 4.610 3.774 ( -0.408 0.000 -0.245) 0.476 3.774 ( -0.408 0.000 0.245) 0.476 4.075 ( 0.684 0.000 -1.354) 1.517 4.075 ( 0.684 0.000 1.354) 1.517 4.269 ( 0.005 0.000 -0.080) 0.081 4.269 ( 0.005 0.000 0.080) 0.081 4.277 ( 0.082 0.000 -0.074) 0.110 4.277 ( 0.082 0.000 0.074) 0.110 9.405 ( 0.255 0.000 -2.283) 2.297 9.405 ( 0.255 0.000 2.283) 2.297 9.434 ( -0.257 0.000 -3.136) 3.146 9.434 ( -0.257 0.000 3.136) 3.146 10.238 ( 0.317 0.000 -1.398) 1.434 10.238 ( 0.317 0.000 1.398) 1.434 10.276 ( -1.023 0.000 -0.999) 1.430 10.276 ( -1.023 0.000 0.999) 1.430 10.505 ( 2.621 0.000 -1.440) 2.991 10.505 ( 2.621 0.000 1.440) 2.991 10.673 ( -1.865 0.000 -2.348) 2.999 10.673 ( -1.865 0.000 2.348) 2.999 ======================= Grid point 69 (27/32) ======================= q-point: ( 0.00 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.455 ( 0.000 5.068 -1.771) 5.369 0.455 ( 0.000 5.068 1.771) 5.369 0.569 ( 0.000 2.284 -0.537) 2.347 0.569 ( 0.000 2.284 0.537) 2.347 0.585 ( 0.000 0.692 -4.606) 4.657 0.585 ( 0.000 0.692 4.606) 4.657 0.613 ( 0.000 1.747 -3.081) 3.541 0.613 ( 0.000 1.747 3.081) 3.541 0.659 ( 0.000 1.807 -0.442) 1.860 0.659 ( 0.000 1.807 0.442) 1.860 0.717 ( 0.000 2.565 -1.423) 2.933 0.717 ( 0.000 2.565 1.423) 2.933 0.769 ( 0.000 0.101 -5.540) 5.541 0.769 ( 0.000 0.101 5.540) 5.541 0.840 ( 0.000 2.846 -2.262) 3.636 0.840 ( 0.000 2.846 2.262) 3.636 0.890 ( 0.000 7.103 -3.053) 7.731 0.890 ( 0.000 7.103 3.053) 7.731 0.956 ( 0.000 3.623 -1.506) 3.923 0.956 ( 0.000 3.623 1.506) 3.923 1.070 ( 0.000 -2.024 -4.095) 4.567 1.070 ( 0.000 -2.024 4.095) 4.567 1.163 ( 0.000 -3.007 -1.120) 3.209 1.163 ( 0.000 -3.007 1.120) 3.209 1.428 ( 0.000 0.653 -2.081) 2.181 1.428 ( 0.000 0.653 2.081) 2.181 1.452 ( 0.000 2.782 -1.101) 2.992 1.452 ( 0.000 2.782 1.101) 2.992 1.628 ( 0.000 -0.613 -0.823) 1.026 1.628 ( 0.000 -0.613 0.823) 1.026 1.875 ( 0.000 0.182 -1.659) 1.669 1.875 ( 0.000 0.182 1.659) 1.669 1.936 ( 0.000 1.927 -2.020) 2.792 1.936 ( 0.000 1.927 2.020) 2.792 2.014 ( 0.000 4.551 -2.991) 5.446 2.014 ( 0.000 4.551 2.991) 5.446 2.137 ( 0.000 -0.472 -0.274) 0.546 2.137 ( 0.000 -0.472 0.274) 0.546 2.213 ( 0.000 -0.903 -0.915) 1.286 2.213 ( 0.000 -0.903 0.915) 1.286 2.361 ( 0.000 -0.504 -2.329) 2.383 2.361 ( 0.000 -0.504 2.329) 2.383 2.400 ( 0.000 0.826 -1.988) 2.152 2.400 ( 0.000 0.826 1.988) 2.152 2.477 ( 0.000 2.713 -1.268) 2.995 2.477 ( 0.000 2.713 1.268) 2.995 2.564 ( 0.000 -0.957 -1.440) 1.728 2.564 ( 0.000 -0.957 1.440) 1.728 3.252 ( 0.000 -0.027 -1.168) 1.169 3.252 ( 0.000 -0.027 1.168) 1.169 3.494 ( 0.000 -0.354 -1.544) 1.584 3.494 ( 0.000 -0.354 1.544) 1.584 3.765 ( 0.000 -1.400 -0.447) 1.470 3.765 ( 0.000 -1.400 0.447) 1.470 4.014 ( 0.000 -4.296 -2.359) 4.902 4.014 ( 0.000 -4.296 2.359) 4.902 4.259 ( 0.000 -0.913 -0.145) 0.924 4.259 ( 0.000 -0.913 0.145) 0.924 4.265 ( 0.000 -0.929 -0.094) 0.934 4.265 ( 0.000 -0.929 0.094) 0.934 9.438 ( 0.000 3.079 -2.160) 3.761 9.438 ( 0.000 3.079 2.160) 3.761 9.476 ( 0.000 3.309 -4.598) 5.665 9.476 ( 0.000 3.309 4.598) 5.665 10.203 ( 0.000 -3.082 -1.509) 3.432 10.203 ( 0.000 -3.082 1.509) 3.432 10.289 ( 0.000 -0.644 -1.438) 1.575 10.289 ( 0.000 -0.644 1.438) 1.575 10.417 ( 0.000 -3.349 -1.722) 3.766 10.417 ( 0.000 -3.349 1.722) 3.766 10.660 ( 0.000 -3.514 -3.166) 4.730 10.660 ( 0.000 -3.514 3.166) 4.730 ======================= Grid point 71 (28/32) ======================= q-point: ( 0.33 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.464 ( 0.525 5.765 -0.846) 5.850 0.464 ( 0.525 5.765 0.846) 5.850 0.546 ( -0.908 0.613 -1.759) 2.072 0.546 ( -0.908 0.613 1.759) 2.072 0.594 ( 0.928 2.746 -1.011) 3.070 0.594 ( 0.928 2.746 1.011) 3.070 0.618 ( -0.798 2.890 -0.683) 3.075 0.618 ( -0.798 2.890 0.683) 3.075 0.673 ( 0.832 0.873 -1.914) 2.262 0.673 ( 0.832 0.873 1.914) 2.262 0.703 ( -0.487 2.421 -2.006) 3.182 0.703 ( -0.487 2.421 2.006) 3.182 0.799 ( 1.802 1.838 -3.881) 4.657 0.799 ( 1.802 1.838 3.881) 4.657 0.838 ( -0.313 2.786 -2.965) 4.080 0.838 ( -0.313 2.786 2.965) 4.080 0.895 ( 0.539 4.894 -1.466) 5.137 0.895 ( 0.539 4.894 1.466) 5.137 0.960 ( 0.073 2.832 -0.673) 2.912 0.960 ( 0.073 2.832 0.673) 2.912 1.063 ( -0.364 -2.332 -2.124) 3.175 1.063 ( -0.364 -2.332 2.124) 3.175 1.128 ( -2.016 -1.531 -0.925) 2.696 1.128 ( -2.016 -1.531 0.925) 2.696 1.426 ( -0.172 1.172 -1.133) 1.639 1.426 ( -0.172 1.172 1.133) 1.639 1.441 ( -0.397 1.139 -0.644) 1.368 1.441 ( -0.397 1.139 0.644) 1.368 1.672 ( 2.301 0.466 -0.934) 2.527 1.672 ( 2.301 0.466 0.934) 2.527 1.859 ( -1.069 -0.294 -1.135) 1.587 1.859 ( -1.069 -0.294 1.135) 1.587 1.946 ( 0.692 1.947 -1.652) 2.645 1.946 ( 0.692 1.947 1.652) 2.645 1.997 ( -1.053 3.931 -2.059) 4.561 1.997 ( -1.053 3.931 2.059) 4.561 2.140 ( 0.233 -0.204 -0.281) 0.418 2.140 ( 0.233 -0.204 0.281) 0.418 2.205 ( -0.512 -0.989 -0.523) 1.231 2.205 ( -0.512 -0.989 0.523) 1.231 2.367 ( 0.412 -0.822 -1.711) 1.942 2.367 ( 0.412 -0.822 1.711) 1.942 2.392 ( -0.490 1.186 -1.458) 1.942 2.392 ( -0.490 1.186 1.458) 1.942 2.480 ( 0.165 2.832 -0.568) 2.893 2.480 ( 0.165 2.832 0.568) 2.893 2.565 ( 0.077 -0.980 -0.697) 1.206 2.565 ( 0.077 -0.980 0.697) 1.206 3.310 ( 4.224 -0.005 -1.814) 4.597 3.310 ( 4.224 -0.005 1.814) 4.597 3.442 ( -3.925 -0.341 -2.124) 4.476 3.442 ( -3.925 -0.341 2.124) 4.476 3.760 ( -0.248 -1.107 -0.206) 1.153 3.760 ( -0.248 -1.107 0.206) 1.153 4.027 ( 0.623 -4.436 -1.111) 4.616 4.027 ( 0.623 -4.436 1.111) 4.616 4.259 ( 0.022 -0.889 -0.076) 0.892 4.259 ( 0.022 -0.889 0.076) 0.892 4.266 ( 0.032 -0.999 -0.056) 1.001 4.266 ( 0.032 -0.999 0.056) 1.001 9.445 ( 0.419 3.323 -1.963) 3.882 9.445 ( 0.419 3.323 1.963) 3.882 9.471 ( -0.370 3.145 -3.147) 4.465 9.471 ( -0.370 3.145 3.147) 4.465 10.206 ( 0.212 -2.936 -0.954) 3.095 10.206 ( 0.212 -2.936 0.954) 3.095 10.274 ( -0.753 -0.471 -0.563) 1.052 10.274 ( -0.753 -0.471 0.563) 1.052 10.456 ( 2.284 -3.804 -0.913) 4.530 10.456 ( 2.284 -3.804 0.913) 4.530 10.632 ( -1.781 -3.507 -1.933) 4.383 10.632 ( -1.781 -3.507 1.933) 4.383 ======================= Grid point 75 (29/32) ======================= q-point: ( 0.00 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.534 ( 0.000 2.665 -0.266) 2.678 0.534 ( 0.000 2.665 0.266) 2.678 0.578 ( 0.000 -0.299 -3.550) 3.563 0.578 ( 0.000 -0.299 3.550) 3.563 0.591 ( 0.000 -0.011 -1.407) 1.407 0.591 ( 0.000 -0.011 1.407) 1.407 0.683 ( 0.000 3.646 -0.893) 3.754 0.683 ( 0.000 3.646 0.893) 3.754 0.715 ( 0.000 2.308 -1.892) 2.985 0.715 ( 0.000 2.308 1.892) 2.985 0.770 ( 0.000 1.081 -0.370) 1.142 0.770 ( 0.000 1.081 0.370) 1.142 0.781 ( 0.000 3.118 -3.944) 5.028 0.781 ( 0.000 3.118 3.944) 5.028 0.860 ( 0.000 -0.187 -0.266) 0.325 0.860 ( 0.000 -0.187 0.266) 0.325 0.989 ( 0.000 -3.145 -1.995) 3.724 0.989 ( 0.000 -3.145 1.995) 3.724 1.012 ( 0.000 -0.537 -1.244) 1.355 1.012 ( 0.000 -0.537 1.244) 1.355 1.082 ( 0.000 7.750 -0.548) 7.769 1.082 ( 0.000 7.750 0.548) 7.769 1.157 ( 0.000 2.683 -2.398) 3.599 1.157 ( 0.000 2.683 2.398) 3.599 1.437 ( 0.000 0.229 -0.986) 1.012 1.437 ( 0.000 0.229 0.986) 1.012 1.512 ( 0.000 2.561 -0.432) 2.598 1.512 ( 0.000 2.561 0.432) 2.598 1.615 ( 0.000 -0.668 -0.904) 1.124 1.615 ( 0.000 -0.668 0.904) 1.124 1.877 ( 0.000 -0.160 -1.158) 1.169 1.877 ( 0.000 -0.160 1.158) 1.169 1.981 ( 0.000 2.192 -1.522) 2.669 1.981 ( 0.000 2.192 1.522) 2.669 2.101 ( 0.000 3.119 -2.015) 3.713 2.101 ( 0.000 3.119 2.015) 3.713 2.132 ( 0.000 0.105 -0.396) 0.410 2.132 ( 0.000 0.105 0.396) 0.410 2.193 ( 0.000 -0.955 -0.768) 1.226 2.193 ( 0.000 -0.955 0.768) 1.226 2.345 ( 0.000 -0.763 -2.001) 2.142 2.345 ( 0.000 -0.763 2.001) 2.142 2.403 ( 0.000 -0.669 -0.275) 0.723 2.403 ( 0.000 -0.669 0.275) 0.723 2.538 ( 0.000 2.643 -1.028) 2.835 2.538 ( 0.000 2.643 1.028) 2.835 2.565 ( 0.000 1.237 -1.541) 1.977 2.565 ( 0.000 1.237 1.541) 1.977 3.252 ( 0.000 0.042 -0.665) 0.666 3.252 ( 0.000 0.042 0.665) 0.666 3.483 ( 0.000 -0.656 -0.984) 1.183 3.483 ( 0.000 -0.656 0.984) 1.183 3.748 ( 0.000 0.330 -0.071) 0.337 3.748 ( 0.000 0.330 0.071) 0.337 3.905 ( 0.000 -5.794 -1.453) 5.974 3.905 ( 0.000 -5.794 1.453) 5.974 4.238 ( 0.000 -0.897 -0.094) 0.902 4.238 ( 0.000 -0.897 0.094) 0.902 4.244 ( 0.000 -0.951 -0.065) 0.953 4.244 ( 0.000 -0.951 0.065) 0.953 9.500 ( 0.000 2.440 -0.702) 2.539 9.500 ( 0.000 2.440 0.702) 2.539 9.550 ( 0.000 3.213 -2.833) 4.284 9.550 ( 0.000 3.213 2.833) 4.284 10.133 ( 0.000 -2.934 -0.585) 2.991 10.133 ( 0.000 -2.934 0.585) 2.991 10.233 ( 0.000 -4.473 -1.384) 4.682 10.233 ( 0.000 -4.473 1.384) 4.682 10.382 ( 0.000 0.218 -0.681) 0.715 10.382 ( 0.000 0.218 0.681) 0.715 10.586 ( 0.000 -3.133 -1.715) 3.572 10.586 ( 0.000 -3.133 1.715) 3.572 ======================= Grid point 77 (30/32) ======================= q-point: ( 0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.556 ( 1.551 3.161 -0.682) 3.587 0.556 ( 1.551 3.161 0.682) 3.587 0.573 ( 0.369 1.605 -1.751) 2.404 0.573 ( 0.369 1.605 1.751) 2.404 0.644 ( 1.328 1.310 -2.527) 3.141 0.644 ( 1.328 1.310 2.527) 3.141 0.681 ( -0.340 2.631 -3.130) 4.103 0.681 ( -0.340 2.631 3.130) 4.103 0.707 ( 0.228 2.653 -0.703) 2.754 0.707 ( 0.228 2.653 0.703) 2.754 0.745 ( -0.651 1.681 -2.335) 2.950 0.745 ( -0.651 1.681 2.335) 2.950 0.798 ( 1.368 -0.705 -2.789) 3.186 0.798 ( 1.368 -0.705 2.789) 3.186 0.853 ( -1.678 -0.437 -2.039) 2.677 0.853 ( -1.678 -0.437 2.039) 2.677 0.977 ( -0.242 -2.442 -0.690) 2.549 0.977 ( -0.242 -2.442 0.690) 2.549 1.007 ( -0.581 -1.137 -0.870) 1.546 1.007 ( -0.581 -1.137 0.870) 1.546 1.076 ( -0.321 8.111 -0.403) 8.128 1.076 ( -0.321 8.111 0.403) 8.128 1.152 ( -0.241 3.436 -1.485) 3.751 1.152 ( -0.241 3.436 1.485) 3.751 1.441 ( 0.436 0.335 -0.770) 0.946 1.441 ( 0.436 0.335 0.770) 0.946 1.465 ( -1.926 0.838 -0.392) 2.136 1.465 ( -1.926 0.838 0.392) 2.136 1.693 ( 3.967 1.545 -0.914) 4.354 1.693 ( 3.967 1.545 0.914) 4.354 1.846 ( -2.203 -1.021 -0.945) 2.605 1.846 ( -2.203 -1.021 0.945) 2.605 1.993 ( 0.890 2.461 -1.214) 2.885 1.993 ( 0.890 2.461 1.214) 2.885 2.067 ( -1.936 2.133 -1.459) 3.229 2.067 ( -1.936 2.133 1.459) 3.229 2.140 ( 0.548 0.273 -0.313) 0.687 2.140 ( 0.548 0.273 0.313) 0.687 2.184 ( -0.634 -0.898 -0.489) 1.203 2.184 ( -0.634 -0.898 0.489) 1.203 2.354 ( 0.466 -0.197 -1.190) 1.293 2.354 ( 0.466 -0.197 1.190) 1.293 2.398 ( -0.279 -0.838 -0.539) 1.035 2.398 ( -0.279 -0.838 0.539) 1.035 2.542 ( 0.186 2.681 -0.596) 2.753 2.542 ( 0.186 2.681 0.596) 2.753 2.564 ( -0.049 0.986 -0.860) 1.309 2.564 ( -0.049 0.986 0.860) 1.309 3.312 ( 4.398 0.180 -1.130) 4.544 3.312 ( 4.398 0.180 1.130) 4.544 3.431 ( -3.985 -0.633 -1.333) 4.250 3.431 ( -3.985 -0.633 1.333) 4.250 3.749 ( 0.073 0.646 -0.104) 0.658 3.749 ( 0.073 0.646 0.104) 0.658 3.913 ( 0.409 -6.076 -0.695) 6.129 3.913 ( 0.409 -6.076 0.695) 6.129 4.239 ( 0.058 -0.875 -0.066) 0.879 4.239 ( 0.058 -0.875 0.066) 0.879 4.243 ( -0.046 -0.999 -0.043) 1.001 4.243 ( -0.046 -0.999 0.043) 1.001 9.513 ( 0.960 2.735 -1.378) 3.210 9.513 ( 0.960 2.735 1.378) 3.210 9.540 ( -0.837 2.957 -2.337) 3.860 9.540 ( -0.837 2.957 2.337) 3.860 10.142 ( 0.504 -2.522 -0.348) 2.595 10.142 ( 0.504 -2.522 0.348) 2.595 10.222 ( -0.568 -4.475 -0.627) 4.555 10.222 ( -0.568 -4.475 0.627) 4.555 10.412 ( 1.988 0.211 -0.111) 2.003 10.412 ( 1.988 0.211 0.111) 2.003 10.554 ( -2.072 -3.588 -1.039) 4.271 10.554 ( -2.072 -3.588 1.039) 4.271 ======================= Grid point 81 (31/32) ======================= q-point: ( 0.00 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.566 ( 0.000 -0.000 0.000) 0.000 0.566 ( 0.000 0.000 -0.000) 0.000 0.578 ( 0.000 0.000 -0.000) 0.000 0.578 ( 0.000 0.000 0.000) 0.000 0.583 ( 0.000 -0.000 0.000) 0.000 0.583 ( 0.000 0.000 0.000) 0.000 0.723 ( 0.000 -0.000 0.000) 0.000 0.723 ( 0.000 0.000 0.000) 0.000 0.738 ( 0.000 0.000 -0.000) 0.000 0.738 ( 0.000 0.000 0.000) 0.000 0.780 ( 0.000 0.000 0.000) 0.000 0.780 ( 0.000 0.000 0.000) 0.000 0.845 ( 0.000 0.000 0.000) 0.000 0.845 ( 0.000 0.000 0.000) 0.000 0.872 ( 0.000 0.000 0.000) 0.000 0.872 ( 0.000 0.000 0.000) 0.000 0.900 ( 0.000 -0.000 0.000) 0.000 0.900 ( 0.000 -0.000 0.000) 0.000 1.009 ( 0.000 0.000 0.000) 0.000 1.009 ( 0.000 0.000 0.000) 0.000 1.178 ( 0.000 0.000 -0.000) 0.000 1.178 ( 0.000 0.000 0.000) 0.000 1.192 ( 0.000 -0.000 -0.000) 0.000 1.192 ( 0.000 0.000 0.000) 0.000 1.439 ( 0.000 0.000 0.000) 0.000 1.439 ( 0.000 0.000 0.000) 0.000 1.542 ( 0.000 0.000 0.000) 0.000 1.542 ( 0.000 0.000 0.000) 0.000 1.606 ( 0.000 0.000 0.000) 0.000 1.606 ( 0.000 0.000 0.000) 0.000 1.873 ( 0.000 0.000 0.000) 0.000 1.873 ( 0.000 0.000 0.000) 0.000 2.008 ( 0.000 0.000 0.000) 0.000 2.008 ( 0.000 0.000 0.000) 0.000 2.132 ( 0.000 0.000 0.000) 0.000 2.132 ( 0.000 0.000 0.000) 0.000 2.134 ( 0.000 0.000 -0.000) 0.000 2.134 ( 0.000 -0.000 -0.000) 0.000 2.182 ( 0.000 0.000 0.000) 0.000 2.182 ( 0.000 0.000 0.000) 0.000 2.336 ( 0.000 0.000 0.000) 0.000 2.336 ( 0.000 0.000 0.000) 0.000 2.393 ( 0.000 0.000 0.000) 0.000 2.393 ( 0.000 0.000 0.000) 0.000 2.566 ( 0.000 0.000 0.000) 0.000 2.566 ( 0.000 0.000 0.000) 0.000 2.587 ( 0.000 0.000 0.000) 0.000 2.587 ( 0.000 0.000 0.000) 0.000 3.253 ( 0.000 0.000 0.000) 0.000 3.253 ( 0.000 0.000 0.000) 0.000 3.474 ( 0.000 0.000 0.000) 0.000 3.474 ( 0.000 0.000 0.000) 0.000 3.780 ( 0.000 0.000 0.000) 0.000 3.780 ( 0.000 0.000 0.000) 0.000 3.812 ( 0.000 -0.000 0.000) 0.000 3.812 ( 0.000 0.000 0.000) 0.000 4.228 ( 0.000 0.000 0.000) 0.000 4.228 ( 0.000 0.000 0.000) 0.000 4.233 ( 0.000 0.000 0.000) 0.000 4.233 ( 0.000 0.000 0.000) 0.000 9.526 ( 0.000 0.000 0.000) 0.000 9.526 ( 0.000 0.000 0.000) 0.000 9.586 ( 0.000 0.000 0.000) 0.000 9.586 ( 0.000 0.000 0.000) 0.000 10.103 ( 0.000 0.000 0.000) 0.000 10.103 ( 0.000 0.000 0.000) 0.000 10.173 ( 0.000 0.000 0.000) 0.000 10.173 ( 0.000 0.000 0.000) 0.000 10.390 ( 0.000 0.000 0.000) 0.000 10.390 ( 0.000 0.000 0.000) 0.000 10.550 ( 0.000 0.000 0.000) 0.000 10.550 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 85 (32/32) ======================= q-point: ( 0.33 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.587 ( 1.578 0.000 0.000) 1.578 0.587 ( 1.578 0.000 0.000) 1.578 0.599 ( 0.812 0.000 0.000) 0.812 0.599 ( 0.812 0.000 0.000) 0.812 0.647 ( 4.502 0.000 0.000) 4.502 0.647 ( 4.502 0.000 0.000) 4.502 0.719 ( -1.898 0.000 0.000) 1.898 0.719 ( -1.898 0.000 0.000) 1.898 0.744 ( 2.043 0.000 -0.000) 2.043 0.744 ( 2.043 0.000 0.000) 2.043 0.761 ( -0.682 0.000 0.000) 0.682 0.761 ( -0.682 0.000 0.000) 0.682 0.789 ( -2.090 0.000 0.000) 2.090 0.789 ( -2.090 0.000 0.000) 2.090 0.844 ( -4.437 -0.000 0.000) 4.437 0.844 ( -4.437 0.000 0.000) 4.437 0.935 ( 3.182 0.000 0.000) 3.182 0.935 ( 3.182 0.000 0.000) 3.182 0.994 ( -1.641 0.000 0.000) 1.641 0.994 ( -1.641 0.000 0.000) 1.641 1.181 ( 0.206 0.000 -0.000) 0.206 1.181 ( 0.206 0.000 0.000) 0.206 1.186 ( -0.332 -0.000 0.000) 0.332 1.186 ( -0.332 -0.000 0.000) 0.332 1.443 ( 0.504 0.000 0.000) 0.504 1.443 ( 0.504 0.000 0.000) 0.504 1.472 ( -2.429 0.000 0.000) 2.429 1.472 ( -2.429 0.000 0.000) 2.429 1.716 ( 5.811 0.000 0.000) 5.811 1.716 ( 5.811 0.000 0.000) 5.811 1.829 ( -3.749 0.000 0.000) 3.749 1.829 ( -3.749 0.000 0.000) 3.749 2.027 ( 1.655 0.000 0.000) 1.655 2.027 ( 1.655 0.000 0.000) 1.655 2.082 ( -3.040 0.000 0.000) 3.040 2.082 ( -3.040 0.000 0.000) 3.040 2.145 ( 1.016 0.000 0.000) 1.016 2.145 ( 1.016 0.000 0.000) 1.016 2.173 ( -1.088 0.000 0.000) 1.088 2.173 ( -1.088 0.000 0.000) 1.088 2.355 ( 1.353 0.000 0.000) 1.353 2.355 ( 1.353 0.000 0.000) 1.353 2.383 ( -0.895 0.000 0.000) 0.895 2.383 ( -0.895 0.000 0.000) 0.895 2.571 ( 0.408 0.000 0.000) 0.408 2.571 ( 0.408 0.000 0.000) 0.408 2.581 ( -0.412 0.000 0.000) 0.412 2.581 ( -0.412 0.000 0.000) 0.412 3.315 ( 4.667 0.000 0.000) 4.667 3.315 ( 4.667 0.000 0.000) 4.667 3.422 ( -4.128 0.000 0.000) 4.128 3.422 ( -4.128 0.000 0.000) 4.128 3.793 ( 0.864 -0.000 0.000) 0.864 3.793 ( 0.864 0.000 0.000) 0.864 3.808 ( -0.392 -0.000 0.000) 0.392 3.808 ( -0.392 0.000 0.000) 0.392 4.229 ( 0.101 0.000 0.000) 0.101 4.229 ( 0.101 0.000 0.000) 0.101 4.232 ( -0.103 0.000 0.000) 0.103 4.232 ( -0.103 0.000 0.000) 0.103 9.543 ( 1.262 0.000 0.000) 1.262 9.543 ( 1.262 0.000 0.000) 1.262 9.572 ( -1.123 0.000 0.000) 1.123 9.572 ( -1.123 0.000 0.000) 1.123 10.122 ( 1.434 -0.000 0.000) 1.434 10.122 ( 1.434 0.000 0.000) 1.434 10.156 ( -1.345 -0.000 0.000) 1.345 10.156 ( -1.345 0.000 0.000) 1.345 10.428 ( 3.082 0.000 0.000) 3.082 10.428 ( 3.082 0.000 0.000) 3.082 10.508 ( -3.341 -0.000 0.000) 3.341 10.508 ( -3.341 0.000 0.000) 3.341 =================== 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 3/7776 10.0 1.762 2.163 2.292 0.000 0.000 -0.000 3/7776 20.0 0.739 1.004 0.908 0.000 0.000 -0.000 3/7776 30.0 0.472 0.659 0.562 0.000 0.000 -0.000 3/7776 40.0 0.348 0.492 0.407 0.000 0.000 -0.000 3/7776 50.0 0.276 0.394 0.320 0.000 0.000 -0.000 3/7776 60.0 0.229 0.330 0.264 0.000 0.000 -0.000 3/7776 70.0 0.196 0.286 0.225 0.000 0.000 -0.000 3/7776 80.0 0.172 0.254 0.197 0.000 0.000 -0.000 3/7776 90.0 0.154 0.229 0.176 0.000 0.000 -0.000 3/7776 100.0 0.139 0.209 0.159 0.000 0.000 -0.000 3/7776 110.0 0.127 0.193 0.145 0.000 0.000 -0.000 3/7776 120.0 0.117 0.180 0.134 0.000 0.000 -0.000 3/7776 130.0 0.109 0.169 0.124 0.000 0.000 -0.000 3/7776 140.0 0.102 0.159 0.116 0.000 0.000 -0.000 3/7776 150.0 0.096 0.150 0.109 0.000 0.000 -0.000 3/7776 160.0 0.090 0.142 0.102 0.000 0.000 -0.000 3/7776 170.0 0.086 0.135 0.097 0.000 0.000 -0.000 3/7776 180.0 0.081 0.129 0.092 0.000 0.000 -0.000 3/7776 190.0 0.077 0.123 0.087 0.000 0.000 -0.000 3/7776 200.0 0.074 0.118 0.083 0.000 0.000 -0.000 3/7776 210.0 0.070 0.113 0.079 0.000 0.000 -0.000 3/7776 220.0 0.068 0.109 0.076 0.000 0.000 -0.000 3/7776 230.0 0.065 0.105 0.073 0.000 0.000 -0.000 3/7776 240.0 0.062 0.101 0.070 0.000 0.000 -0.000 3/7776 250.0 0.060 0.097 0.067 0.000 0.000 -0.000 3/7776 260.0 0.058 0.094 0.065 0.000 0.000 -0.000 3/7776 270.0 0.056 0.091 0.062 0.000 0.000 -0.000 3/7776 280.0 0.054 0.088 0.060 0.000 0.000 -0.000 3/7776 290.0 0.052 0.085 0.058 0.000 0.000 -0.000 3/7776 300.0 0.050 0.082 0.056 0.000 0.000 -0.000 3/7776 310.0 0.049 0.080 0.055 0.000 0.000 -0.000 3/7776 320.0 0.047 0.078 0.053 0.000 0.000 -0.000 3/7776 330.0 0.046 0.075 0.051 0.000 0.000 -0.000 3/7776 340.0 0.045 0.073 0.050 0.000 0.000 -0.000 3/7776 350.0 0.044 0.071 0.049 0.000 0.000 -0.000 3/7776 360.0 0.042 0.070 0.047 0.000 0.000 -0.000 3/7776 370.0 0.041 0.068 0.046 0.000 0.000 -0.000 3/7776 380.0 0.040 0.066 0.045 0.000 0.000 -0.000 3/7776 390.0 0.039 0.064 0.044 0.000 0.000 -0.000 3/7776 400.0 0.038 0.063 0.043 0.000 0.000 -0.000 3/7776 410.0 0.037 0.061 0.042 0.000 0.000 -0.000 3/7776 420.0 0.036 0.060 0.041 0.000 0.000 -0.000 3/7776 430.0 0.036 0.059 0.040 0.000 0.000 -0.000 3/7776 440.0 0.035 0.057 0.039 0.000 0.000 -0.000 3/7776 450.0 0.034 0.056 0.038 0.000 0.000 -0.000 3/7776 460.0 0.033 0.055 0.037 0.000 0.000 -0.000 3/7776 470.0 0.033 0.054 0.036 0.000 0.000 -0.000 3/7776 480.0 0.032 0.053 0.036 0.000 0.000 -0.000 3/7776 490.0 0.031 0.052 0.035 0.000 0.000 -0.000 3/7776 500.0 0.031 0.051 0.034 0.000 0.000 -0.000 3/7776 510.0 0.030 0.050 0.034 0.000 0.000 -0.000 3/7776 520.0 0.030 0.049 0.033 0.000 0.000 -0.000 3/7776 530.0 0.029 0.048 0.032 0.000 0.000 -0.000 3/7776 540.0 0.029 0.047 0.032 0.000 0.000 -0.000 3/7776 550.0 0.028 0.046 0.031 0.000 0.000 -0.000 3/7776 560.0 0.028 0.046 0.031 0.000 0.000 -0.000 3/7776 570.0 0.027 0.045 0.030 0.000 0.000 -0.000 3/7776 580.0 0.027 0.044 0.030 0.000 0.000 -0.000 3/7776 590.0 0.026 0.043 0.029 0.000 0.000 -0.000 3/7776 600.0 0.026 0.043 0.029 0.000 0.000 -0.000 3/7776 610.0 0.025 0.042 0.028 0.000 0.000 -0.000 3/7776 620.0 0.025 0.041 0.028 0.000 0.000 -0.000 3/7776 630.0 0.025 0.041 0.027 0.000 0.000 -0.000 3/7776 640.0 0.024 0.040 0.027 0.000 0.000 -0.000 3/7776 650.0 0.024 0.039 0.026 0.000 0.000 -0.000 3/7776 660.0 0.023 0.039 0.026 0.000 0.000 -0.000 3/7776 670.0 0.023 0.038 0.026 0.000 0.000 -0.000 3/7776 680.0 0.023 0.038 0.025 0.000 0.000 -0.000 3/7776 690.0 0.022 0.037 0.025 0.000 0.000 -0.000 3/7776 700.0 0.022 0.037 0.025 0.000 0.000 -0.000 3/7776 710.0 0.022 0.036 0.024 0.000 0.000 -0.000 3/7776 720.0 0.021 0.036 0.024 0.000 0.000 -0.000 3/7776 730.0 0.021 0.035 0.024 0.000 0.000 -0.000 3/7776 740.0 0.021 0.035 0.023 0.000 0.000 -0.000 3/7776 750.0 0.021 0.034 0.023 0.000 0.000 -0.000 3/7776 760.0 0.020 0.034 0.023 0.000 0.000 -0.000 3/7776 770.0 0.020 0.033 0.022 0.000 0.000 -0.000 3/7776 780.0 0.020 0.033 0.022 0.000 0.000 -0.000 3/7776 790.0 0.020 0.033 0.022 0.000 0.000 -0.000 3/7776 800.0 0.019 0.032 0.022 0.000 0.000 -0.000 3/7776 810.0 0.019 0.032 0.021 0.000 0.000 -0.000 3/7776 820.0 0.019 0.031 0.021 0.000 0.000 -0.000 3/7776 830.0 0.019 0.031 0.021 0.000 0.000 -0.000 3/7776 840.0 0.018 0.031 0.021 0.000 0.000 -0.000 3/7776 850.0 0.018 0.030 0.020 0.000 0.000 -0.000 3/7776 860.0 0.018 0.030 0.020 0.000 0.000 -0.000 3/7776 870.0 0.018 0.030 0.020 0.000 0.000 -0.000 3/7776 880.0 0.018 0.029 0.020 0.000 0.000 -0.000 3/7776 890.0 0.017 0.029 0.019 0.000 0.000 -0.000 3/7776 900.0 0.017 0.029 0.019 0.000 0.000 -0.000 3/7776 910.0 0.017 0.028 0.019 0.000 0.000 -0.000 3/7776 920.0 0.017 0.028 0.019 0.000 0.000 -0.000 3/7776 930.0 0.017 0.028 0.019 0.000 0.000 -0.000 3/7776 940.0 0.016 0.027 0.018 0.000 0.000 -0.000 3/7776 950.0 0.016 0.027 0.018 0.000 0.000 -0.000 3/7776 960.0 0.016 0.027 0.018 0.000 0.000 -0.000 3/7776 970.0 0.016 0.027 0.018 0.000 0.000 -0.000 3/7776 980.0 0.016 0.026 0.018 0.000 0.000 -0.000 3/7776 990.0 0.016 0.026 0.017 0.000 0.000 -0.000 3/7776 1000.0 0.016 0.026 0.017 0.000 0.000 -0.000 3/7776 Thermal conductivity related properties were written into "kappa-m366.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:05:17]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|