----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:20:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbca (61) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.832666290000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.089330680000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.194416019999998 Atomic positions (fractional): *1 Sr 0.22379118762684 0.10948740692990 0.55157794253404 87.620 2 Sr 0.72379118762684 0.39051259307010 0.44842205746596 87.620 3 Sr 0.27620881237316 0.89051259307010 0.05157794253404 87.620 4 Sr 0.77620881237316 0.60948740692990 0.94842205746596 87.620 5 Sr 0.77620881237316 0.89051259307010 0.44842205746596 87.620 6 Sr 0.27620881237316 0.60948740692990 0.55157794253404 87.620 7 Sr 0.72379118762684 0.10948740692990 0.94842205746596 87.620 8 Sr 0.22379118762684 0.39051259307010 0.05157794253404 87.620 *9 I 0.33589412975499 0.20043772367514 0.89680837989160 126.904 10 I 0.83589412975499 0.29956227632486 0.10319162010840 126.904 11 I 0.16410587024501 0.79956227632486 0.39680837989160 126.904 12 I 0.66410587024501 0.70043772367514 0.60319162010840 126.904 13 I 0.66410587024501 0.79956227632486 0.10319162010840 126.904 14 I 0.16410587024501 0.70043772367514 0.89680837989160 126.904 15 I 0.83589412975499 0.20043772367514 0.60319162010840 126.904 16 I 0.33589412975499 0.29956227632486 0.39680837989160 126.904 *17 I 0.49391712741700 0.96486990120170 0.73024154872486 126.904 18 I 0.99391712741700 0.53513009879830 0.26975845127514 126.904 19 I 0.00608287258300 0.03513009879830 0.23024154872486 126.904 20 I 0.50608287258300 0.46486990120170 0.76975845127514 126.904 21 I 0.50608287258300 0.03513009879830 0.26975845127514 126.904 22 I 0.00608287258300 0.46486990120170 0.73024154872486 126.904 23 I 0.99391712741700 0.96486990120170 0.76975845127514 126.904 24 I 0.49391712741700 0.53513009879830 0.23024154872486 126.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.832666290000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.089330680000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.194416019999998 Atomic positions (fractional): *1 Sr 0.22379118762684 0.10948740692990 0.55157794253404 87.620 > 1 2 Sr 0.72379118762684 0.39051259307010 0.44842205746596 87.620 > 2 3 Sr 0.27620881237316 0.89051259307010 0.05157794253404 87.620 > 3 4 Sr 0.77620881237316 0.60948740692990 0.94842205746596 87.620 > 4 5 Sr 0.77620881237316 0.89051259307010 0.44842205746596 87.620 > 5 6 Sr 0.27620881237316 0.60948740692990 0.55157794253404 87.620 > 6 7 Sr 0.72379118762684 0.10948740692990 0.94842205746596 87.620 > 7 8 Sr 0.22379118762684 0.39051259307010 0.05157794253404 87.620 > 8 *9 I 0.33589412975499 0.20043772367514 0.89680837989160 126.904 > 9 10 I 0.83589412975499 0.29956227632486 0.10319162010840 126.904 > 10 11 I 0.16410587024501 0.79956227632486 0.39680837989160 126.904 > 11 12 I 0.66410587024501 0.70043772367514 0.60319162010840 126.904 > 12 13 I 0.66410587024501 0.79956227632486 0.10319162010840 126.904 > 13 14 I 0.16410587024501 0.70043772367514 0.89680837989160 126.904 > 14 15 I 0.83589412975499 0.20043772367514 0.60319162010840 126.904 > 15 16 I 0.33589412975499 0.29956227632486 0.39680837989160 126.904 > 16 *17 I 0.49391712741700 0.96486990120170 0.73024154872486 126.904 > 17 18 I 0.99391712741700 0.53513009879830 0.26975845127514 126.904 > 18 19 I 0.00608287258300 0.03513009879830 0.23024154872486 126.904 > 19 20 I 0.50608287258300 0.46486990120170 0.76975845127514 126.904 > 20 21 I 0.50608287258300 0.03513009879830 0.26975845127514 126.904 > 21 22 I 0.00608287258300 0.46486990120170 0.73024154872486 126.904 > 22 23 I 0.99391712741700 0.96486990120170 0.76975845127514 126.904 > 23 24 I 0.49391712741700 0.53513009879830 0.23024154872486 126.904 > 24 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.665332579999999 0.000000000000000 0.000000000000000 b 0.000000000000000 15.089330680000000 0.000000000000000 c 0.000000000000000 0.000000000000000 16.388832039999997 Atomic positions (fractional): *1 Sr 0.11189559381342 0.10948740692990 0.27578897126702 87.620 > 1 2 Sr 0.61189559381342 0.10948740692990 0.27578897126702 87.620 > 1 3 Sr 0.11189559381342 0.10948740692990 0.77578897126702 87.620 > 1 4 Sr 0.61189559381342 0.10948740692990 0.77578897126702 87.620 > 1 5 Sr 0.36189559381342 0.39051259307010 0.22421102873298 87.620 > 2 6 Sr 0.86189559381342 0.39051259307010 0.22421102873298 87.620 > 2 7 Sr 0.36189559381342 0.39051259307010 0.72421102873298 87.620 > 2 8 Sr 0.86189559381342 0.39051259307010 0.72421102873298 87.620 > 2 9 Sr 0.13810440618658 0.89051259307010 0.02578897126702 87.620 > 3 10 Sr 0.63810440618658 0.89051259307010 0.02578897126702 87.620 > 3 11 Sr 0.13810440618658 0.89051259307010 0.52578897126702 87.620 > 3 12 Sr 0.63810440618658 0.89051259307010 0.52578897126702 87.620 > 3 13 Sr 0.38810440618658 0.60948740692990 0.47421102873298 87.620 > 4 14 Sr 0.88810440618658 0.60948740692990 0.47421102873298 87.620 > 4 15 Sr 0.38810440618658 0.60948740692990 0.97421102873298 87.620 > 4 16 Sr 0.88810440618658 0.60948740692990 0.97421102873298 87.620 > 4 17 Sr 0.38810440618658 0.89051259307010 0.22421102873298 87.620 > 5 18 Sr 0.88810440618658 0.89051259307010 0.22421102873298 87.620 > 5 19 Sr 0.38810440618658 0.89051259307010 0.72421102873298 87.620 > 5 20 Sr 0.88810440618658 0.89051259307010 0.72421102873298 87.620 > 5 21 Sr 0.13810440618658 0.60948740692990 0.27578897126702 87.620 > 6 22 Sr 0.63810440618658 0.60948740692990 0.27578897126702 87.620 > 6 23 Sr 0.13810440618658 0.60948740692990 0.77578897126702 87.620 > 6 24 Sr 0.63810440618658 0.60948740692990 0.77578897126702 87.620 > 6 25 Sr 0.36189559381342 0.10948740692990 0.47421102873298 87.620 > 7 26 Sr 0.86189559381342 0.10948740692990 0.47421102873298 87.620 > 7 27 Sr 0.36189559381342 0.10948740692990 0.97421102873298 87.620 > 7 28 Sr 0.86189559381342 0.10948740692990 0.97421102873298 87.620 > 7 29 Sr 0.11189559381342 0.39051259307010 0.02578897126702 87.620 > 8 30 Sr 0.61189559381342 0.39051259307010 0.02578897126702 87.620 > 8 31 Sr 0.11189559381342 0.39051259307010 0.52578897126702 87.620 > 8 32 Sr 0.61189559381342 0.39051259307010 0.52578897126702 87.620 > 8 *33 I 0.16794706487749 0.20043772367514 0.44840418994580 126.904 > 9 34 I 0.66794706487749 0.20043772367514 0.44840418994580 126.904 > 9 35 I 0.16794706487749 0.20043772367514 0.94840418994580 126.904 > 9 36 I 0.66794706487749 0.20043772367514 0.94840418994580 126.904 > 9 37 I 0.41794706487749 0.29956227632486 0.05159581005420 126.904 > 10 38 I 0.91794706487749 0.29956227632486 0.05159581005420 126.904 > 10 39 I 0.41794706487749 0.29956227632486 0.55159581005420 126.904 > 10 40 I 0.91794706487749 0.29956227632486 0.55159581005420 126.904 > 10 41 I 0.08205293512251 0.79956227632486 0.19840418994580 126.904 > 11 42 I 0.58205293512251 0.79956227632486 0.19840418994580 126.904 > 11 43 I 0.08205293512251 0.79956227632486 0.69840418994580 126.904 > 11 44 I 0.58205293512251 0.79956227632486 0.69840418994580 126.904 > 11 45 I 0.33205293512251 0.70043772367514 0.30159581005420 126.904 > 12 46 I 0.83205293512251 0.70043772367514 0.30159581005420 126.904 > 12 47 I 0.33205293512251 0.70043772367514 0.80159581005420 126.904 > 12 48 I 0.83205293512251 0.70043772367514 0.80159581005420 126.904 > 12 49 I 0.33205293512251 0.79956227632486 0.05159581005420 126.904 > 13 50 I 0.83205293512251 0.79956227632486 0.05159581005420 126.904 > 13 51 I 0.33205293512251 0.79956227632486 0.55159581005420 126.904 > 13 52 I 0.83205293512251 0.79956227632486 0.55159581005420 126.904 > 13 53 I 0.08205293512251 0.70043772367514 0.44840418994580 126.904 > 14 54 I 0.58205293512251 0.70043772367514 0.44840418994580 126.904 > 14 55 I 0.08205293512251 0.70043772367514 0.94840418994580 126.904 > 14 56 I 0.58205293512251 0.70043772367514 0.94840418994580 126.904 > 14 57 I 0.41794706487749 0.20043772367514 0.30159581005420 126.904 > 15 58 I 0.91794706487749 0.20043772367514 0.30159581005420 126.904 > 15 59 I 0.41794706487749 0.20043772367514 0.80159581005420 126.904 > 15 60 I 0.91794706487749 0.20043772367514 0.80159581005420 126.904 > 15 61 I 0.16794706487749 0.29956227632486 0.19840418994580 126.904 > 16 62 I 0.66794706487749 0.29956227632486 0.19840418994580 126.904 > 16 63 I 0.16794706487749 0.29956227632486 0.69840418994580 126.904 > 16 64 I 0.66794706487749 0.29956227632486 0.69840418994580 126.904 > 16 *65 I 0.24695856370850 0.96486990120170 0.36512077436243 126.904 > 17 66 I 0.74695856370850 0.96486990120170 0.36512077436243 126.904 > 17 67 I 0.24695856370850 0.96486990120170 0.86512077436243 126.904 > 17 68 I 0.74695856370850 0.96486990120170 0.86512077436243 126.904 > 17 69 I 0.49695856370850 0.53513009879830 0.13487922563757 126.904 > 18 70 I 0.99695856370850 0.53513009879830 0.13487922563757 126.904 > 18 71 I 0.49695856370850 0.53513009879830 0.63487922563757 126.904 > 18 72 I 0.99695856370850 0.53513009879830 0.63487922563757 126.904 > 18 73 I 0.00304143629150 0.03513009879830 0.11512077436243 126.904 > 19 74 I 0.50304143629150 0.03513009879830 0.11512077436243 126.904 > 19 75 I 0.00304143629150 0.03513009879830 0.61512077436243 126.904 > 19 76 I 0.50304143629150 0.03513009879830 0.61512077436243 126.904 > 19 77 I 0.25304143629150 0.46486990120170 0.38487922563757 126.904 > 20 78 I 0.75304143629150 0.46486990120170 0.38487922563757 126.904 > 20 79 I 0.25304143629150 0.46486990120170 0.88487922563757 126.904 > 20 80 I 0.75304143629150 0.46486990120170 0.88487922563757 126.904 > 20 81 I 0.25304143629150 0.03513009879830 0.13487922563757 126.904 > 21 82 I 0.75304143629150 0.03513009879830 0.13487922563757 126.904 > 21 83 I 0.25304143629150 0.03513009879830 0.63487922563757 126.904 > 21 84 I 0.75304143629150 0.03513009879830 0.63487922563757 126.904 > 21 85 I 0.00304143629150 0.46486990120170 0.36512077436243 126.904 > 22 86 I 0.50304143629150 0.46486990120170 0.36512077436243 126.904 > 22 87 I 0.00304143629150 0.46486990120170 0.86512077436243 126.904 > 22 88 I 0.50304143629150 0.46486990120170 0.86512077436243 126.904 > 22 89 I 0.49695856370850 0.96486990120170 0.38487922563757 126.904 > 23 90 I 0.99695856370850 0.96486990120170 0.38487922563757 126.904 > 23 91 I 0.49695856370850 0.96486990120170 0.88487922563757 126.904 > 23 92 I 0.99695856370850 0.96486990120170 0.88487922563757 126.904 > 23 93 I 0.24695856370850 0.53513009879830 0.11512077436243 126.904 > 24 94 I 0.74695856370850 0.53513009879830 0.11512077436243 126.904 > 24 95 I 0.24695856370850 0.53513009879830 0.61512077436243 126.904 > 24 96 I 0.74695856370850 0.53513009879830 0.61512077436243 126.904 > 24 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.1588134 0.0000000 0.0000000 0.0000000 4.1668954 0.0000000 0.0000000 0.0000000 4.2139017 -------------------------- Born effective charges -------------------------- 1 Sr 2.5202094 0.0642488 0.0172526 -0.0219555 2.4993061 0.1012860 -0.0285690 -0.0285468 2.6261174 2 Sr 2.5202094 -0.0642488 -0.0172526 0.0219555 2.4993061 0.1012860 0.0285690 -0.0285468 2.6261174 3 Sr 2.5202094 0.0642488 -0.0172526 -0.0219555 2.4993061 -0.1012860 0.0285690 0.0285468 2.6261174 4 Sr 2.5202094 -0.0642488 0.0172526 0.0219555 2.4993061 -0.1012860 -0.0285690 0.0285468 2.6261174 5 Sr 2.5202094 0.0642488 0.0172526 -0.0219555 2.4993061 0.1012860 -0.0285690 -0.0285468 2.6261174 6 Sr 2.5202094 -0.0642488 -0.0172526 0.0219555 2.4993061 0.1012860 0.0285690 -0.0285468 2.6261174 7 Sr 2.5202094 0.0642488 -0.0172526 -0.0219555 2.4993061 -0.1012860 0.0285690 0.0285468 2.6261174 8 Sr 2.5202094 -0.0642488 0.0172526 0.0219555 2.4993061 -0.1012860 -0.0285690 0.0285468 2.6261174 9 I -1.2014552 0.2538365 -0.1433049 0.2835679 -1.4441283 -0.3869816 -0.1458793 -0.3978250 -1.1745090 10 I -1.2014552 -0.2538365 0.1433049 -0.2835679 -1.4441283 -0.3869816 0.1458793 -0.3978250 -1.1745090 11 I -1.2014552 0.2538365 0.1433049 0.2835679 -1.4441283 0.3869816 0.1458793 0.3978250 -1.1745090 12 I -1.2014552 -0.2538365 -0.1433049 -0.2835679 -1.4441283 0.3869816 -0.1458793 0.3978250 -1.1745090 13 I -1.2014552 0.2538365 -0.1433049 0.2835679 -1.4441283 -0.3869816 -0.1458793 -0.3978250 -1.1745090 14 I -1.2014552 -0.2538365 0.1433049 -0.2835679 -1.4441283 -0.3869816 0.1458793 -0.3978250 -1.1745090 15 I -1.2014552 0.2538365 0.1433049 0.2835679 -1.4441283 0.3869816 0.1458793 0.3978250 -1.1745090 16 I -1.2014552 -0.2538365 -0.1433049 -0.2835679 -1.4441283 0.3869816 -0.1458793 0.3978250 -1.1745090 17 I -1.3187542 0.0311709 0.2033907 0.0695963 -1.0551778 -0.0422612 0.1855582 -0.0172123 -1.4516084 18 I -1.3187542 -0.0311709 -0.2033907 -0.0695963 -1.0551778 -0.0422612 -0.1855582 -0.0172123 -1.4516084 19 I -1.3187542 0.0311709 -0.2033907 0.0695963 -1.0551778 0.0422612 -0.1855582 0.0172123 -1.4516084 20 I -1.3187542 -0.0311709 0.2033907 -0.0695963 -1.0551778 0.0422612 0.1855582 0.0172123 -1.4516084 21 I -1.3187542 0.0311709 0.2033907 0.0695963 -1.0551778 -0.0422612 0.1855582 -0.0172123 -1.4516084 22 I -1.3187542 -0.0311709 -0.2033907 -0.0695963 -1.0551778 -0.0422612 -0.1855582 -0.0172123 -1.4516084 23 I -1.3187542 0.0311709 -0.2033907 0.0695963 -1.0551778 0.0422612 -0.1855582 0.0172123 -1.4516084 24 I -1.3187542 -0.0311709 0.2033907 -0.0695963 -1.0551778 0.0422612 0.1855582 0.0172123 -1.4516084 ---------------------------------------------------------------------------- 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: 1368 Number of blocks in projector: 1368 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: 288 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 288 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 288 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 168 Use standard eigh solver. Tree of FC basis block matrices: - (1368, 1341), data: False |-- (168, 165), data: True |-- (168, 165), data: True |-- (168, 165), data: True |-- (288, 282), data: True |-- (288, 282), data: True |-- (288, 282), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 400 - Time: 1.677 Solver_block: 200 / 400 - Time: 1.707 Solver_block: 300 / 400 - Time: 1.656 Solver_block: 400 / 400 - Time: 1.665 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 6.995 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) 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: 1368 Number of blocks in projector: 1368 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: 288 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 288 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 288 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 168 Use standard eigh solver. Tree of FC basis block matrices: - (1368, 1341), data: False |-- (168, 165), data: True |-- (168, 165), data: True |-- (168, 165), data: True |-- (288, 282), data: True |-- (288, 282), data: True |-- (288, 282), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 05:21:17]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:21:18]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbca (61) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.832666290000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.089330680000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.194416019999998 Atomic positions (fractional): 1 Sr 0.22379118762684 0.10948740692990 0.55157794253404 87.620 2 Sr 0.72379118762684 0.39051259307010 0.44842205746596 87.620 3 Sr 0.27620881237316 0.89051259307010 0.05157794253404 87.620 4 Sr 0.77620881237316 0.60948740692990 0.94842205746596 87.620 5 Sr 0.77620881237316 0.89051259307010 0.44842205746596 87.620 6 Sr 0.27620881237316 0.60948740692990 0.55157794253404 87.620 7 Sr 0.72379118762684 0.10948740692990 0.94842205746596 87.620 8 Sr 0.22379118762684 0.39051259307010 0.05157794253404 87.620 9 I 0.33589412975499 0.20043772367514 0.89680837989160 126.904 10 I 0.83589412975499 0.29956227632486 0.10319162010840 126.904 11 I 0.16410587024501 0.79956227632486 0.39680837989160 126.904 12 I 0.66410587024501 0.70043772367514 0.60319162010840 126.904 13 I 0.66410587024501 0.79956227632486 0.10319162010840 126.904 14 I 0.16410587024501 0.70043772367514 0.89680837989160 126.904 15 I 0.83589412975499 0.20043772367514 0.60319162010840 126.904 16 I 0.33589412975499 0.29956227632486 0.39680837989160 126.904 17 I 0.49391712741700 0.96486990120170 0.73024154872486 126.904 18 I 0.99391712741700 0.53513009879830 0.26975845127514 126.904 19 I 0.00608287258300 0.03513009879830 0.23024154872486 126.904 20 I 0.50608287258300 0.46486990120170 0.76975845127514 126.904 21 I 0.50608287258300 0.03513009879830 0.26975845127514 126.904 22 I 0.00608287258300 0.46486990120170 0.73024154872486 126.904 23 I 0.99391712741700 0.96486990120170 0.76975845127514 126.904 24 I 0.49391712741700 0.53513009879830 0.23024154872486 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.665332579999999 0.000000000000000 0.000000000000000 b 0.000000000000000 15.089330680000000 0.000000000000000 c 0.000000000000000 0.000000000000000 16.388832039999997 Atomic positions (fractional): 1 Sr 0.11189559381342 0.10948740692990 0.27578897126702 87.620 > 1 2 Sr 0.61189559381342 0.10948740692990 0.27578897126702 87.620 > 1 3 Sr 0.11189559381342 0.10948740692990 0.77578897126702 87.620 > 1 4 Sr 0.61189559381342 0.10948740692990 0.77578897126702 87.620 > 1 5 Sr 0.36189559381342 0.39051259307010 0.22421102873298 87.620 > 5 6 Sr 0.86189559381342 0.39051259307010 0.22421102873298 87.620 > 5 7 Sr 0.36189559381342 0.39051259307010 0.72421102873298 87.620 > 5 8 Sr 0.86189559381342 0.39051259307010 0.72421102873298 87.620 > 5 9 Sr 0.13810440618658 0.89051259307010 0.02578897126702 87.620 > 9 10 Sr 0.63810440618658 0.89051259307010 0.02578897126702 87.620 > 9 11 Sr 0.13810440618658 0.89051259307010 0.52578897126702 87.620 > 9 12 Sr 0.63810440618658 0.89051259307010 0.52578897126702 87.620 > 9 13 Sr 0.38810440618658 0.60948740692990 0.47421102873298 87.620 > 13 14 Sr 0.88810440618658 0.60948740692990 0.47421102873298 87.620 > 13 15 Sr 0.38810440618658 0.60948740692990 0.97421102873298 87.620 > 13 16 Sr 0.88810440618658 0.60948740692990 0.97421102873298 87.620 > 13 17 Sr 0.38810440618658 0.89051259307010 0.22421102873298 87.620 > 17 18 Sr 0.88810440618658 0.89051259307010 0.22421102873298 87.620 > 17 19 Sr 0.38810440618658 0.89051259307010 0.72421102873298 87.620 > 17 20 Sr 0.88810440618658 0.89051259307010 0.72421102873298 87.620 > 17 21 Sr 0.13810440618658 0.60948740692990 0.27578897126702 87.620 > 21 22 Sr 0.63810440618658 0.60948740692990 0.27578897126702 87.620 > 21 23 Sr 0.13810440618658 0.60948740692990 0.77578897126702 87.620 > 21 24 Sr 0.63810440618658 0.60948740692990 0.77578897126702 87.620 > 21 25 Sr 0.36189559381342 0.10948740692990 0.47421102873298 87.620 > 25 26 Sr 0.86189559381342 0.10948740692990 0.47421102873298 87.620 > 25 27 Sr 0.36189559381342 0.10948740692990 0.97421102873298 87.620 > 25 28 Sr 0.86189559381342 0.10948740692990 0.97421102873298 87.620 > 25 29 Sr 0.11189559381342 0.39051259307010 0.02578897126702 87.620 > 29 30 Sr 0.61189559381342 0.39051259307010 0.02578897126702 87.620 > 29 31 Sr 0.11189559381342 0.39051259307010 0.52578897126702 87.620 > 29 32 Sr 0.61189559381342 0.39051259307010 0.52578897126702 87.620 > 29 33 I 0.16794706487749 0.20043772367514 0.44840418994580 126.904 > 33 34 I 0.66794706487749 0.20043772367514 0.44840418994580 126.904 > 33 35 I 0.16794706487749 0.20043772367514 0.94840418994580 126.904 > 33 36 I 0.66794706487749 0.20043772367514 0.94840418994580 126.904 > 33 37 I 0.41794706487749 0.29956227632486 0.05159581005420 126.904 > 37 38 I 0.91794706487749 0.29956227632486 0.05159581005420 126.904 > 37 39 I 0.41794706487749 0.29956227632486 0.55159581005420 126.904 > 37 40 I 0.91794706487749 0.29956227632486 0.55159581005420 126.904 > 37 41 I 0.08205293512251 0.79956227632486 0.19840418994580 126.904 > 41 42 I 0.58205293512251 0.79956227632486 0.19840418994580 126.904 > 41 43 I 0.08205293512251 0.79956227632486 0.69840418994580 126.904 > 41 44 I 0.58205293512251 0.79956227632486 0.69840418994580 126.904 > 41 45 I 0.33205293512251 0.70043772367514 0.30159581005420 126.904 > 45 46 I 0.83205293512251 0.70043772367514 0.30159581005420 126.904 > 45 47 I 0.33205293512251 0.70043772367514 0.80159581005420 126.904 > 45 48 I 0.83205293512251 0.70043772367514 0.80159581005420 126.904 > 45 49 I 0.33205293512251 0.79956227632486 0.05159581005420 126.904 > 49 50 I 0.83205293512251 0.79956227632486 0.05159581005420 126.904 > 49 51 I 0.33205293512251 0.79956227632486 0.55159581005420 126.904 > 49 52 I 0.83205293512251 0.79956227632486 0.55159581005420 126.904 > 49 53 I 0.08205293512251 0.70043772367514 0.44840418994580 126.904 > 53 54 I 0.58205293512251 0.70043772367514 0.44840418994580 126.904 > 53 55 I 0.08205293512251 0.70043772367514 0.94840418994580 126.904 > 53 56 I 0.58205293512251 0.70043772367514 0.94840418994580 126.904 > 53 57 I 0.41794706487749 0.20043772367514 0.30159581005420 126.904 > 57 58 I 0.91794706487749 0.20043772367514 0.30159581005420 126.904 > 57 59 I 0.41794706487749 0.20043772367514 0.80159581005420 126.904 > 57 60 I 0.91794706487749 0.20043772367514 0.80159581005420 126.904 > 57 61 I 0.16794706487749 0.29956227632486 0.19840418994580 126.904 > 61 62 I 0.66794706487749 0.29956227632486 0.19840418994580 126.904 > 61 63 I 0.16794706487749 0.29956227632486 0.69840418994580 126.904 > 61 64 I 0.66794706487749 0.29956227632486 0.69840418994580 126.904 > 61 65 I 0.24695856370850 0.96486990120170 0.36512077436243 126.904 > 65 66 I 0.74695856370850 0.96486990120170 0.36512077436243 126.904 > 65 67 I 0.24695856370850 0.96486990120170 0.86512077436243 126.904 > 65 68 I 0.74695856370850 0.96486990120170 0.86512077436243 126.904 > 65 69 I 0.49695856370850 0.53513009879830 0.13487922563757 126.904 > 69 70 I 0.99695856370850 0.53513009879830 0.13487922563757 126.904 > 69 71 I 0.49695856370850 0.53513009879830 0.63487922563757 126.904 > 69 72 I 0.99695856370850 0.53513009879830 0.63487922563757 126.904 > 69 73 I 0.00304143629150 0.03513009879830 0.11512077436243 126.904 > 73 74 I 0.50304143629150 0.03513009879830 0.11512077436243 126.904 > 73 75 I 0.00304143629150 0.03513009879830 0.61512077436243 126.904 > 73 76 I 0.50304143629150 0.03513009879830 0.61512077436243 126.904 > 73 77 I 0.25304143629150 0.46486990120170 0.38487922563757 126.904 > 77 78 I 0.75304143629150 0.46486990120170 0.38487922563757 126.904 > 77 79 I 0.25304143629150 0.46486990120170 0.88487922563757 126.904 > 77 80 I 0.75304143629150 0.46486990120170 0.88487922563757 126.904 > 77 81 I 0.25304143629150 0.03513009879830 0.13487922563757 126.904 > 81 82 I 0.75304143629150 0.03513009879830 0.13487922563757 126.904 > 81 83 I 0.25304143629150 0.03513009879830 0.63487922563757 126.904 > 81 84 I 0.75304143629150 0.03513009879830 0.63487922563757 126.904 > 81 85 I 0.00304143629150 0.46486990120170 0.36512077436243 126.904 > 85 86 I 0.50304143629150 0.46486990120170 0.36512077436243 126.904 > 85 87 I 0.00304143629150 0.46486990120170 0.86512077436243 126.904 > 85 88 I 0.50304143629150 0.46486990120170 0.86512077436243 126.904 > 85 89 I 0.49695856370850 0.96486990120170 0.38487922563757 126.904 > 89 90 I 0.99695856370850 0.96486990120170 0.38487922563757 126.904 > 89 91 I 0.49695856370850 0.96486990120170 0.88487922563757 126.904 > 89 92 I 0.99695856370850 0.96486990120170 0.88487922563757 126.904 > 89 93 I 0.24695856370850 0.53513009879830 0.11512077436243 126.904 > 93 94 I 0.74695856370850 0.53513009879830 0.11512077436243 126.904 > 93 95 I 0.24695856370850 0.53513009879830 0.61512077436243 126.904 > 93 96 I 0.74695856370850 0.53513009879830 0.61512077436243 126.904 > 93 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.1588134 0.0000000 0.0000000 0.0000000 4.1668954 0.0000000 0.0000000 0.0000000 4.2139017 -------------------------- Born effective charges -------------------------- 1 Sr 2.5202094 0.0642488 0.0172526 -0.0219555 2.4993061 0.1012860 -0.0285690 -0.0285468 2.6261174 2 Sr 2.5202094 -0.0642488 -0.0172526 0.0219555 2.4993061 0.1012860 0.0285690 -0.0285468 2.6261174 3 Sr 2.5202094 0.0642488 -0.0172526 -0.0219555 2.4993061 -0.1012860 0.0285690 0.0285468 2.6261174 4 Sr 2.5202094 -0.0642488 0.0172526 0.0219555 2.4993061 -0.1012860 -0.0285690 0.0285468 2.6261174 5 Sr 2.5202094 0.0642488 0.0172526 -0.0219555 2.4993061 0.1012860 -0.0285690 -0.0285468 2.6261174 6 Sr 2.5202094 -0.0642488 -0.0172526 0.0219555 2.4993061 0.1012860 0.0285690 -0.0285468 2.6261174 7 Sr 2.5202094 0.0642488 -0.0172526 -0.0219555 2.4993061 -0.1012860 0.0285690 0.0285468 2.6261174 8 Sr 2.5202094 -0.0642488 0.0172526 0.0219555 2.4993061 -0.1012860 -0.0285690 0.0285468 2.6261174 9 I -1.2014552 0.2538365 -0.1433049 0.2835679 -1.4441283 -0.3869816 -0.1458793 -0.3978250 -1.1745090 10 I -1.2014552 -0.2538365 0.1433049 -0.2835679 -1.4441283 -0.3869816 0.1458793 -0.3978250 -1.1745090 11 I -1.2014552 0.2538365 0.1433049 0.2835679 -1.4441283 0.3869816 0.1458793 0.3978250 -1.1745090 12 I -1.2014552 -0.2538365 -0.1433049 -0.2835679 -1.4441283 0.3869816 -0.1458793 0.3978250 -1.1745090 13 I -1.2014552 0.2538365 -0.1433049 0.2835679 -1.4441283 -0.3869816 -0.1458793 -0.3978250 -1.1745090 14 I -1.2014552 -0.2538365 0.1433049 -0.2835679 -1.4441283 -0.3869816 0.1458793 -0.3978250 -1.1745090 15 I -1.2014552 0.2538365 0.1433049 0.2835679 -1.4441283 0.3869816 0.1458793 0.3978250 -1.1745090 16 I -1.2014552 -0.2538365 -0.1433049 -0.2835679 -1.4441283 0.3869816 -0.1458793 0.3978250 -1.1745090 17 I -1.3187542 0.0311709 0.2033907 0.0695963 -1.0551778 -0.0422612 0.1855582 -0.0172123 -1.4516084 18 I -1.3187542 -0.0311709 -0.2033907 -0.0695963 -1.0551778 -0.0422612 -0.1855582 -0.0172123 -1.4516084 19 I -1.3187542 0.0311709 -0.2033907 0.0695963 -1.0551778 0.0422612 -0.1855582 0.0172123 -1.4516084 20 I -1.3187542 -0.0311709 0.2033907 -0.0695963 -1.0551778 0.0422612 0.1855582 0.0172123 -1.4516084 21 I -1.3187542 0.0311709 0.2033907 0.0695963 -1.0551778 -0.0422612 0.1855582 -0.0172123 -1.4516084 22 I -1.3187542 -0.0311709 -0.2033907 -0.0695963 -1.0551778 -0.0422612 -0.1855582 -0.0172123 -1.4516084 23 I -1.3187542 0.0311709 -0.2033907 0.0695963 -1.0551778 0.0422612 -0.1855582 0.0172123 -1.4516084 24 I -1.3187542 -0.0311709 0.2033907 -0.0695963 -1.0551778 0.0422612 0.1855582 0.0172123 -1.4516084 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yx) -0.00000000 (yx) 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 05:21:31]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:21:32]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbca (61) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.832666290000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.089330680000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.194416019999998 Atomic positions (fractional): 1 Sr 0.22379118762684 0.10948740692990 0.55157794253404 87.620 2 Sr 0.72379118762684 0.39051259307010 0.44842205746596 87.620 3 Sr 0.27620881237316 0.89051259307010 0.05157794253404 87.620 4 Sr 0.77620881237316 0.60948740692990 0.94842205746596 87.620 5 Sr 0.77620881237316 0.89051259307010 0.44842205746596 87.620 6 Sr 0.27620881237316 0.60948740692990 0.55157794253404 87.620 7 Sr 0.72379118762684 0.10948740692990 0.94842205746596 87.620 8 Sr 0.22379118762684 0.39051259307010 0.05157794253404 87.620 9 I 0.33589412975499 0.20043772367514 0.89680837989160 126.904 10 I 0.83589412975499 0.29956227632486 0.10319162010840 126.904 11 I 0.16410587024501 0.79956227632486 0.39680837989160 126.904 12 I 0.66410587024501 0.70043772367514 0.60319162010840 126.904 13 I 0.66410587024501 0.79956227632486 0.10319162010840 126.904 14 I 0.16410587024501 0.70043772367514 0.89680837989160 126.904 15 I 0.83589412975499 0.20043772367514 0.60319162010840 126.904 16 I 0.33589412975499 0.29956227632486 0.39680837989160 126.904 17 I 0.49391712741700 0.96486990120170 0.73024154872486 126.904 18 I 0.99391712741700 0.53513009879830 0.26975845127514 126.904 19 I 0.00608287258300 0.03513009879830 0.23024154872486 126.904 20 I 0.50608287258300 0.46486990120170 0.76975845127514 126.904 21 I 0.50608287258300 0.03513009879830 0.26975845127514 126.904 22 I 0.00608287258300 0.46486990120170 0.73024154872486 126.904 23 I 0.99391712741700 0.96486990120170 0.76975845127514 126.904 24 I 0.49391712741700 0.53513009879830 0.23024154872486 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.665332579999999 0.000000000000000 0.000000000000000 b 0.000000000000000 15.089330680000000 0.000000000000000 c 0.000000000000000 0.000000000000000 16.388832039999997 Atomic positions (fractional): 1 Sr 0.11189559381342 0.10948740692990 0.27578897126702 87.620 > 1 2 Sr 0.61189559381342 0.10948740692990 0.27578897126702 87.620 > 1 3 Sr 0.11189559381342 0.10948740692990 0.77578897126702 87.620 > 1 4 Sr 0.61189559381342 0.10948740692990 0.77578897126702 87.620 > 1 5 Sr 0.36189559381342 0.39051259307010 0.22421102873298 87.620 > 5 6 Sr 0.86189559381342 0.39051259307010 0.22421102873298 87.620 > 5 7 Sr 0.36189559381342 0.39051259307010 0.72421102873298 87.620 > 5 8 Sr 0.86189559381342 0.39051259307010 0.72421102873298 87.620 > 5 9 Sr 0.13810440618658 0.89051259307010 0.02578897126702 87.620 > 9 10 Sr 0.63810440618658 0.89051259307010 0.02578897126702 87.620 > 9 11 Sr 0.13810440618658 0.89051259307010 0.52578897126702 87.620 > 9 12 Sr 0.63810440618658 0.89051259307010 0.52578897126702 87.620 > 9 13 Sr 0.38810440618658 0.60948740692990 0.47421102873298 87.620 > 13 14 Sr 0.88810440618658 0.60948740692990 0.47421102873298 87.620 > 13 15 Sr 0.38810440618658 0.60948740692990 0.97421102873298 87.620 > 13 16 Sr 0.88810440618658 0.60948740692990 0.97421102873298 87.620 > 13 17 Sr 0.38810440618658 0.89051259307010 0.22421102873298 87.620 > 17 18 Sr 0.88810440618658 0.89051259307010 0.22421102873298 87.620 > 17 19 Sr 0.38810440618658 0.89051259307010 0.72421102873298 87.620 > 17 20 Sr 0.88810440618658 0.89051259307010 0.72421102873298 87.620 > 17 21 Sr 0.13810440618658 0.60948740692990 0.27578897126702 87.620 > 21 22 Sr 0.63810440618658 0.60948740692990 0.27578897126702 87.620 > 21 23 Sr 0.13810440618658 0.60948740692990 0.77578897126702 87.620 > 21 24 Sr 0.63810440618658 0.60948740692990 0.77578897126702 87.620 > 21 25 Sr 0.36189559381342 0.10948740692990 0.47421102873298 87.620 > 25 26 Sr 0.86189559381342 0.10948740692990 0.47421102873298 87.620 > 25 27 Sr 0.36189559381342 0.10948740692990 0.97421102873298 87.620 > 25 28 Sr 0.86189559381342 0.10948740692990 0.97421102873298 87.620 > 25 29 Sr 0.11189559381342 0.39051259307010 0.02578897126702 87.620 > 29 30 Sr 0.61189559381342 0.39051259307010 0.02578897126702 87.620 > 29 31 Sr 0.11189559381342 0.39051259307010 0.52578897126702 87.620 > 29 32 Sr 0.61189559381342 0.39051259307010 0.52578897126702 87.620 > 29 33 I 0.16794706487749 0.20043772367514 0.44840418994580 126.904 > 33 34 I 0.66794706487749 0.20043772367514 0.44840418994580 126.904 > 33 35 I 0.16794706487749 0.20043772367514 0.94840418994580 126.904 > 33 36 I 0.66794706487749 0.20043772367514 0.94840418994580 126.904 > 33 37 I 0.41794706487749 0.29956227632486 0.05159581005420 126.904 > 37 38 I 0.91794706487749 0.29956227632486 0.05159581005420 126.904 > 37 39 I 0.41794706487749 0.29956227632486 0.55159581005420 126.904 > 37 40 I 0.91794706487749 0.29956227632486 0.55159581005420 126.904 > 37 41 I 0.08205293512251 0.79956227632486 0.19840418994580 126.904 > 41 42 I 0.58205293512251 0.79956227632486 0.19840418994580 126.904 > 41 43 I 0.08205293512251 0.79956227632486 0.69840418994580 126.904 > 41 44 I 0.58205293512251 0.79956227632486 0.69840418994580 126.904 > 41 45 I 0.33205293512251 0.70043772367514 0.30159581005420 126.904 > 45 46 I 0.83205293512251 0.70043772367514 0.30159581005420 126.904 > 45 47 I 0.33205293512251 0.70043772367514 0.80159581005420 126.904 > 45 48 I 0.83205293512251 0.70043772367514 0.80159581005420 126.904 > 45 49 I 0.33205293512251 0.79956227632486 0.05159581005420 126.904 > 49 50 I 0.83205293512251 0.79956227632486 0.05159581005420 126.904 > 49 51 I 0.33205293512251 0.79956227632486 0.55159581005420 126.904 > 49 52 I 0.83205293512251 0.79956227632486 0.55159581005420 126.904 > 49 53 I 0.08205293512251 0.70043772367514 0.44840418994580 126.904 > 53 54 I 0.58205293512251 0.70043772367514 0.44840418994580 126.904 > 53 55 I 0.08205293512251 0.70043772367514 0.94840418994580 126.904 > 53 56 I 0.58205293512251 0.70043772367514 0.94840418994580 126.904 > 53 57 I 0.41794706487749 0.20043772367514 0.30159581005420 126.904 > 57 58 I 0.91794706487749 0.20043772367514 0.30159581005420 126.904 > 57 59 I 0.41794706487749 0.20043772367514 0.80159581005420 126.904 > 57 60 I 0.91794706487749 0.20043772367514 0.80159581005420 126.904 > 57 61 I 0.16794706487749 0.29956227632486 0.19840418994580 126.904 > 61 62 I 0.66794706487749 0.29956227632486 0.19840418994580 126.904 > 61 63 I 0.16794706487749 0.29956227632486 0.69840418994580 126.904 > 61 64 I 0.66794706487749 0.29956227632486 0.69840418994580 126.904 > 61 65 I 0.24695856370850 0.96486990120170 0.36512077436243 126.904 > 65 66 I 0.74695856370850 0.96486990120170 0.36512077436243 126.904 > 65 67 I 0.24695856370850 0.96486990120170 0.86512077436243 126.904 > 65 68 I 0.74695856370850 0.96486990120170 0.86512077436243 126.904 > 65 69 I 0.49695856370850 0.53513009879830 0.13487922563757 126.904 > 69 70 I 0.99695856370850 0.53513009879830 0.13487922563757 126.904 > 69 71 I 0.49695856370850 0.53513009879830 0.63487922563757 126.904 > 69 72 I 0.99695856370850 0.53513009879830 0.63487922563757 126.904 > 69 73 I 0.00304143629150 0.03513009879830 0.11512077436243 126.904 > 73 74 I 0.50304143629150 0.03513009879830 0.11512077436243 126.904 > 73 75 I 0.00304143629150 0.03513009879830 0.61512077436243 126.904 > 73 76 I 0.50304143629150 0.03513009879830 0.61512077436243 126.904 > 73 77 I 0.25304143629150 0.46486990120170 0.38487922563757 126.904 > 77 78 I 0.75304143629150 0.46486990120170 0.38487922563757 126.904 > 77 79 I 0.25304143629150 0.46486990120170 0.88487922563757 126.904 > 77 80 I 0.75304143629150 0.46486990120170 0.88487922563757 126.904 > 77 81 I 0.25304143629150 0.03513009879830 0.13487922563757 126.904 > 81 82 I 0.75304143629150 0.03513009879830 0.13487922563757 126.904 > 81 83 I 0.25304143629150 0.03513009879830 0.63487922563757 126.904 > 81 84 I 0.75304143629150 0.03513009879830 0.63487922563757 126.904 > 81 85 I 0.00304143629150 0.46486990120170 0.36512077436243 126.904 > 85 86 I 0.50304143629150 0.46486990120170 0.36512077436243 126.904 > 85 87 I 0.00304143629150 0.46486990120170 0.86512077436243 126.904 > 85 88 I 0.50304143629150 0.46486990120170 0.86512077436243 126.904 > 85 89 I 0.49695856370850 0.96486990120170 0.38487922563757 126.904 > 89 90 I 0.99695856370850 0.96486990120170 0.38487922563757 126.904 > 89 91 I 0.49695856370850 0.96486990120170 0.88487922563757 126.904 > 89 92 I 0.99695856370850 0.96486990120170 0.88487922563757 126.904 > 89 93 I 0.24695856370850 0.53513009879830 0.11512077436243 126.904 > 93 94 I 0.74695856370850 0.53513009879830 0.11512077436243 126.904 > 93 95 I 0.24695856370850 0.53513009879830 0.61512077436243 126.904 > 93 96 I 0.74695856370850 0.53513009879830 0.61512077436243 126.904 > 93 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.1588134 0.0000000 0.0000000 0.0000000 4.1668954 0.0000000 0.0000000 0.0000000 4.2139017 -------------------------- Born effective charges -------------------------- 1 Sr 2.5202094 0.0642488 0.0172526 -0.0219555 2.4993061 0.1012860 -0.0285690 -0.0285468 2.6261174 2 Sr 2.5202094 -0.0642488 -0.0172526 0.0219555 2.4993061 0.1012860 0.0285690 -0.0285468 2.6261174 3 Sr 2.5202094 0.0642488 -0.0172526 -0.0219555 2.4993061 -0.1012860 0.0285690 0.0285468 2.6261174 4 Sr 2.5202094 -0.0642488 0.0172526 0.0219555 2.4993061 -0.1012860 -0.0285690 0.0285468 2.6261174 5 Sr 2.5202094 0.0642488 0.0172526 -0.0219555 2.4993061 0.1012860 -0.0285690 -0.0285468 2.6261174 6 Sr 2.5202094 -0.0642488 -0.0172526 0.0219555 2.4993061 0.1012860 0.0285690 -0.0285468 2.6261174 7 Sr 2.5202094 0.0642488 -0.0172526 -0.0219555 2.4993061 -0.1012860 0.0285690 0.0285468 2.6261174 8 Sr 2.5202094 -0.0642488 0.0172526 0.0219555 2.4993061 -0.1012860 -0.0285690 0.0285468 2.6261174 9 I -1.2014552 0.2538365 -0.1433049 0.2835679 -1.4441283 -0.3869816 -0.1458793 -0.3978250 -1.1745090 10 I -1.2014552 -0.2538365 0.1433049 -0.2835679 -1.4441283 -0.3869816 0.1458793 -0.3978250 -1.1745090 11 I -1.2014552 0.2538365 0.1433049 0.2835679 -1.4441283 0.3869816 0.1458793 0.3978250 -1.1745090 12 I -1.2014552 -0.2538365 -0.1433049 -0.2835679 -1.4441283 0.3869816 -0.1458793 0.3978250 -1.1745090 13 I -1.2014552 0.2538365 -0.1433049 0.2835679 -1.4441283 -0.3869816 -0.1458793 -0.3978250 -1.1745090 14 I -1.2014552 -0.2538365 0.1433049 -0.2835679 -1.4441283 -0.3869816 0.1458793 -0.3978250 -1.1745090 15 I -1.2014552 0.2538365 0.1433049 0.2835679 -1.4441283 0.3869816 0.1458793 0.3978250 -1.1745090 16 I -1.2014552 -0.2538365 -0.1433049 -0.2835679 -1.4441283 0.3869816 -0.1458793 0.3978250 -1.1745090 17 I -1.3187542 0.0311709 0.2033907 0.0695963 -1.0551778 -0.0422612 0.1855582 -0.0172123 -1.4516084 18 I -1.3187542 -0.0311709 -0.2033907 -0.0695963 -1.0551778 -0.0422612 -0.1855582 -0.0172123 -1.4516084 19 I -1.3187542 0.0311709 -0.2033907 0.0695963 -1.0551778 0.0422612 -0.1855582 0.0172123 -1.4516084 20 I -1.3187542 -0.0311709 0.2033907 -0.0695963 -1.0551778 0.0422612 0.1855582 0.0172123 -1.4516084 21 I -1.3187542 0.0311709 0.2033907 0.0695963 -1.0551778 -0.0422612 0.1855582 -0.0172123 -1.4516084 22 I -1.3187542 -0.0311709 -0.2033907 -0.0695963 -1.0551778 -0.0422612 -0.1855582 -0.0172123 -1.4516084 23 I -1.3187542 0.0311709 -0.2033907 0.0695963 -1.0551778 0.0422612 -0.1855582 0.0172123 -1.4516084 24 I -1.3187542 -0.0311709 0.2033907 -0.0695963 -1.0551778 0.0422612 0.1855582 0.0172123 -1.4516084 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 3 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: 309, Lambda: 0.09 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: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 0.703 ( 0.000 0.000 0.000) 0.000 0.804 ( 0.000 0.000 0.000) 0.000 0.853 ( 0.000 0.000 0.000) 0.000 0.864 ( 0.000 0.000 0.000) 0.000 0.924 ( 0.000 0.000 0.000) 0.000 0.930 ( 0.000 0.000 0.000) 0.000 1.052 ( 0.000 0.000 0.000) 0.000 1.073 ( 0.000 0.000 0.000) 0.000 1.158 ( 0.000 0.000 0.000) 0.000 1.178 ( 0.000 0.000 0.000) 0.000 1.199 ( 0.000 0.000 0.000) 0.000 1.250 ( 0.000 0.000 0.000) 0.000 1.299 ( 0.000 0.000 0.000) 0.000 1.323 ( 0.000 0.000 0.000) 0.000 1.357 ( 0.000 0.000 0.000) 0.000 1.454 ( 0.000 0.000 0.000) 0.000 1.496 ( 0.000 0.000 0.000) 0.000 1.519 ( 0.000 0.000 0.000) 0.000 1.547 ( 0.000 0.000 0.000) 0.000 1.586 ( 0.000 0.000 0.000) 0.000 1.635 ( 0.000 0.000 0.000) 0.000 1.695 ( 0.000 0.000 0.000) 0.000 1.697 ( 0.000 0.000 0.000) 0.000 1.713 ( 0.000 0.000 0.000) 0.000 1.731 ( 0.000 0.000 0.000) 0.000 1.781 ( 0.000 0.000 0.000) 0.000 1.781 ( 0.000 0.000 0.000) 0.000 1.878 ( 0.000 0.000 0.000) 0.000 1.945 ( 0.000 0.000 0.000) 0.000 1.958 ( 0.000 0.000 0.000) 0.000 1.981 ( 0.000 0.000 0.000) 0.000 1.982 ( 0.000 0.000 0.000) 0.000 2.040 ( 0.000 0.000 0.000) 0.000 2.061 ( 0.000 0.000 0.000) 0.000 2.122 ( 0.000 0.000 0.000) 0.000 2.282 ( 0.000 0.000 0.000) 0.000 2.307 ( 0.000 0.000 0.000) 0.000 2.386 ( 0.000 0.000 0.000) 0.000 2.433 ( 0.000 0.000 0.000) 0.000 2.597 ( 0.000 0.000 0.000) 0.000 2.604 ( 0.000 0.000 0.000) 0.000 2.621 ( 0.000 0.000 0.000) 0.000 2.690 ( 0.000 0.000 0.000) 0.000 2.717 ( 0.000 0.000 0.000) 0.000 2.822 ( 0.000 0.000 0.000) 0.000 2.976 ( 0.000 0.000 0.000) 0.000 2.997 ( 0.000 0.000 0.000) 0.000 3.016 ( 0.000 0.000 0.000) 0.000 3.023 ( 0.000 0.000 0.000) 0.000 3.088 ( 0.000 0.000 0.000) 0.000 3.109 ( 0.000 0.000 0.000) 0.000 3.162 ( 0.000 0.000 0.000) 0.000 3.230 ( 0.000 0.000 0.000) 0.000 3.298 ( 0.000 0.000 0.000) 0.000 3.419 ( 0.000 0.000 0.000) 0.000 3.425 ( 0.000 0.000 0.000) 0.000 3.445 ( 0.000 0.000 0.000) 0.000 3.467 ( 0.000 0.000 0.000) 0.000 3.469 ( 0.000 0.000 0.000) 0.000 3.489 ( 0.000 0.000 0.000) 0.000 3.500 ( 0.000 0.000 0.000) 0.000 3.603 ( 0.000 0.000 0.000) 0.000 3.603 ( 0.000 0.000 0.000) 0.000 3.672 ( 0.000 0.000 0.000) 0.000 3.688 ( 0.000 0.000 0.000) 0.000 3.716 ( 0.000 0.000 0.000) 0.000 3.825 ( 0.000 0.000 0.000) 0.000 3.951 ( 0.000 0.000 0.000) 0.000 4.261 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/32) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.265 ( 12.068 0.000 0.000) 12.068 0.287 ( 13.201 0.000 0.000) 13.201 0.524 ( 21.571 0.000 0.000) 21.571 0.746 ( 3.893 0.000 0.000) 3.893 0.822 ( 1.480 0.000 0.000) 1.480 0.870 ( -4.206 0.000 0.000) 4.206 0.881 ( 1.581 0.000 0.000) 1.581 0.927 ( 5.052 0.000 0.000) 5.052 1.010 ( 4.861 0.000 0.000) 4.861 1.021 ( -2.314 0.000 0.000) 2.314 1.057 ( -0.672 0.000 0.000) 0.672 1.167 ( -1.030 0.000 0.000) 1.030 1.169 ( -2.169 0.000 0.000) 2.169 1.219 ( 5.491 0.000 0.000) 5.491 1.236 ( -5.525 0.000 0.000) 5.525 1.297 ( -10.029 0.000 0.000) 10.029 1.318 ( 1.185 0.000 0.000) 1.185 1.342 ( -1.748 0.000 0.000) 1.748 1.376 ( 10.615 0.000 0.000) 10.615 1.499 ( -2.812 0.000 0.000) 2.812 1.551 ( 2.682 0.000 0.000) 2.682 1.572 ( -1.445 0.000 0.000) 1.445 1.642 ( -0.166 0.000 0.000) 0.166 1.653 ( 1.176 0.000 0.000) 1.176 1.676 ( 2.504 0.000 0.000) 2.504 1.767 ( 4.533 0.000 0.000) 4.533 1.787 ( -2.930 0.000 0.000) 2.930 1.806 ( 11.524 0.000 0.000) 11.524 1.825 ( -1.544 0.000 0.000) 1.544 1.830 ( -2.555 0.000 0.000) 2.555 1.840 ( 7.453 0.000 0.000) 7.453 1.854 ( 6.376 0.000 0.000) 6.376 2.009 ( 2.641 0.000 0.000) 2.641 2.014 ( -1.172 0.000 0.000) 1.172 2.022 ( 1.487 0.000 0.000) 1.487 2.079 ( 1.278 0.000 0.000) 1.278 2.110 ( 8.185 0.000 0.000) 8.185 2.152 ( 2.476 0.000 0.000) 2.476 2.291 ( 0.727 0.000 0.000) 0.727 2.297 ( -1.093 0.000 0.000) 1.093 2.401 ( 0.299 0.000 0.000) 0.299 2.445 ( 1.030 0.000 0.000) 1.030 2.502 ( -8.586 0.000 0.000) 8.586 2.610 ( -3.042 0.000 0.000) 3.042 2.616 ( -3.495 0.000 0.000) 3.495 2.620 ( 1.513 0.000 0.000) 1.513 2.711 ( -1.425 0.000 0.000) 1.425 2.830 ( 0.816 0.000 0.000) 0.816 3.012 ( 2.885 0.000 0.000) 2.885 3.013 ( 0.786 0.000 0.000) 0.786 3.047 ( 2.252 0.000 0.000) 2.252 3.101 ( 0.375 0.000 0.000) 0.375 3.110 ( -0.066 0.000 0.000) 0.066 3.139 ( -2.200 0.000 0.000) 2.200 3.199 ( -2.259 0.000 0.000) 2.259 3.324 ( 2.421 0.000 0.000) 2.421 3.415 ( -0.658 0.000 0.000) 0.658 3.416 ( -0.402 0.000 0.000) 0.402 3.452 ( 1.089 0.000 0.000) 1.089 3.456 ( -1.269 0.000 0.000) 1.269 3.471 ( 0.352 0.000 0.000) 0.352 3.491 ( -0.735 0.000 0.000) 0.735 3.494 ( 0.461 0.000 0.000) 0.461 3.540 ( -5.591 0.000 0.000) 5.591 3.604 ( -0.526 0.000 0.000) 0.526 3.654 ( -1.422 0.000 0.000) 1.422 3.695 ( 0.921 0.000 0.000) 0.921 3.758 ( 4.153 0.000 0.000) 4.153 3.775 ( -4.443 0.000 0.000) 4.443 3.876 ( -6.315 0.000 0.000) 6.315 4.177 ( -2.284 0.000 0.000) 2.284 4.196 ( -5.811 0.000 0.000) 5.811 ======================= Grid point 2 (3/32) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.494 ( 8.923 0.000 0.000) 8.923 0.555 ( 11.809 0.000 0.000) 11.809 0.751 ( -5.734 0.000 0.000) 5.734 0.823 ( 5.892 0.000 0.000) 5.892 0.859 ( 1.695 0.000 0.000) 1.695 0.875 ( 8.340 0.000 0.000) 8.340 0.924 ( 1.944 0.000 0.000) 1.944 0.993 ( 0.400 0.000 0.000) 0.400 1.021 ( 1.078 0.000 0.000) 1.078 1.104 ( -4.464 0.000 0.000) 4.464 1.117 ( 7.555 0.000 0.000) 7.555 1.117 ( -6.314 0.000 0.000) 6.314 1.130 ( -0.844 0.000 0.000) 0.844 1.137 ( -1.597 0.000 0.000) 1.597 1.166 ( 1.966 0.000 0.000) 1.966 1.304 ( -8.166 0.000 0.000) 8.166 1.323 ( 6.186 0.000 0.000) 6.186 1.353 ( -4.642 0.000 0.000) 4.642 1.368 ( 7.757 0.000 0.000) 7.757 1.480 ( -5.862 0.000 0.000) 5.862 1.573 ( -3.851 0.000 0.000) 3.851 1.603 ( 1.406 0.000 0.000) 1.406 1.618 ( 8.837 0.000 0.000) 8.837 1.669 ( -1.749 0.000 0.000) 1.749 1.700 ( -1.205 0.000 0.000) 1.205 1.796 ( 3.324 0.000 0.000) 3.324 1.810 ( 0.143 0.000 0.000) 0.143 1.845 ( 6.225 0.000 0.000) 6.225 1.920 ( 6.489 0.000 0.000) 6.489 1.992 ( 3.517 0.000 0.000) 3.517 2.002 ( 5.686 0.000 0.000) 5.686 2.026 ( 1.732 0.000 0.000) 1.732 2.036 ( 9.050 0.000 0.000) 9.050 2.038 ( 0.365 0.000 0.000) 0.365 2.096 ( 4.717 0.000 0.000) 4.717 2.152 ( 7.989 0.000 0.000) 7.989 2.205 ( 2.055 0.000 0.000) 2.055 2.240 ( -7.347 0.000 0.000) 7.347 2.271 ( 6.183 0.000 0.000) 6.183 2.280 ( -7.937 0.000 0.000) 7.937 2.318 ( 2.451 0.000 0.000) 2.451 2.429 ( 2.848 0.000 0.000) 2.848 2.452 ( -1.233 0.000 0.000) 1.233 2.489 ( -5.387 0.000 0.000) 5.387 2.583 ( -2.284 0.000 0.000) 2.284 2.613 ( -7.611 0.000 0.000) 7.611 2.679 ( 4.331 0.000 0.000) 4.331 2.863 ( 0.908 0.000 0.000) 0.908 3.033 ( 1.046 0.000 0.000) 1.046 3.053 ( -3.607 0.000 0.000) 3.607 3.069 ( 1.231 0.000 0.000) 1.231 3.075 ( -3.208 0.000 0.000) 3.208 3.076 ( 0.919 0.000 0.000) 0.919 3.102 ( 0.164 0.000 0.000) 0.164 3.175 ( -0.655 0.000 0.000) 0.655 3.358 ( -8.968 0.000 0.000) 8.968 3.392 ( 3.448 0.000 0.000) 3.448 3.407 ( 0.518 0.000 0.000) 0.518 3.427 ( 1.132 0.000 0.000) 1.132 3.447 ( -1.310 0.000 0.000) 1.310 3.472 ( -0.005 0.000 0.000) 0.005 3.476 ( -0.142 0.000 0.000) 0.142 3.482 ( 0.738 0.000 0.000) 0.738 3.521 ( 2.288 0.000 0.000) 2.288 3.586 ( -0.642 0.000 0.000) 0.642 3.618 ( -1.749 0.000 0.000) 1.749 3.659 ( -5.600 0.000 0.000) 5.600 3.713 ( -8.122 0.000 0.000) 8.122 3.740 ( 3.650 0.000 0.000) 3.650 3.874 ( 6.157 0.000 0.000) 6.157 4.037 ( -8.541 0.000 0.000) 8.541 4.108 ( -4.164 0.000 0.000) 4.164 ======================= Grid point 3 (4/32) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.638 ( -5.223 0.000 0.000) 5.223 0.638 ( 5.223 0.000 0.000) 5.223 0.775 ( -8.170 0.000 0.000) 8.170 0.775 ( 8.170 0.000 0.000) 8.170 0.918 ( -2.817 0.000 0.000) 2.817 0.918 ( 2.817 0.000 0.000) 2.817 1.023 ( -0.917 0.000 0.000) 0.917 1.023 ( 0.917 0.000 0.000) 0.917 1.058 ( -0.097 0.000 0.000) 0.097 1.058 ( 0.097 0.000 0.000) 0.097 1.078 ( -9.712 0.000 0.000) 9.712 1.078 ( 9.712 0.000 0.000) 9.712 1.122 ( -1.348 0.000 0.000) 1.348 1.122 ( 1.348 0.000 0.000) 1.348 1.187 ( -7.288 0.000 0.000) 7.288 1.187 ( 7.288 0.000 0.000) 7.288 1.323 ( -8.252 0.000 0.000) 8.252 1.323 ( 8.252 0.000 0.000) 8.252 1.486 ( -0.625 0.000 0.000) 0.625 1.486 ( 0.625 0.000 0.000) 0.625 1.605 ( -4.290 0.000 0.000) 4.290 1.605 ( 4.290 0.000 0.000) 4.290 1.605 ( -1.065 0.000 0.000) 1.065 1.605 ( 1.065 0.000 0.000) 1.065 1.771 ( -3.543 0.000 0.000) 3.543 1.771 ( 3.543 0.000 0.000) 3.543 1.959 ( -11.367 0.000 0.000) 11.367 1.959 ( 11.367 0.000 0.000) 11.367 1.982 ( -4.990 0.000 0.000) 4.990 1.982 ( 4.990 0.000 0.000) 4.990 2.034 ( -3.064 0.000 0.000) 3.064 2.034 ( 3.064 0.000 0.000) 3.064 2.035 ( -0.796 0.000 0.000) 0.796 2.035 ( 0.796 0.000 0.000) 0.796 2.171 ( -3.017 0.000 0.000) 3.017 2.171 ( 3.017 0.000 0.000) 3.017 2.219 ( -0.664 0.000 0.000) 0.664 2.219 ( 0.664 0.000 0.000) 0.664 2.365 ( -8.014 0.000 0.000) 8.014 2.365 ( 8.014 0.000 0.000) 8.014 2.381 ( -4.997 0.000 0.000) 4.997 2.381 ( 4.997 0.000 0.000) 4.997 2.423 ( -8.149 0.000 0.000) 8.149 2.423 ( 8.149 0.000 0.000) 8.149 2.514 ( -4.121 0.000 0.000) 4.121 2.514 ( 4.121 0.000 0.000) 4.121 2.798 ( -6.032 0.000 0.000) 6.032 2.798 ( 6.032 0.000 0.000) 6.032 3.034 ( -0.251 0.000 0.000) 0.251 3.034 ( 0.251 0.000 0.000) 0.251 3.041 ( -1.964 0.000 0.000) 1.964 3.041 ( 1.964 0.000 0.000) 1.964 3.143 ( -2.203 0.000 0.000) 2.203 3.143 ( 2.203 0.000 0.000) 2.203 3.167 ( -7.616 0.000 0.000) 7.616 3.167 ( 7.616 0.000 0.000) 7.616 3.435 ( -0.107 0.000 0.000) 0.107 3.435 ( 0.107 0.000 0.000) 0.107 3.446 ( -2.538 0.000 0.000) 2.538 3.446 ( 2.538 0.000 0.000) 2.538 3.451 ( -1.876 0.000 0.000) 1.876 3.451 ( 1.876 0.000 0.000) 1.876 3.558 ( -5.939 0.000 0.000) 5.939 3.558 ( 5.939 0.000 0.000) 5.939 3.571 ( -2.586 0.000 0.000) 2.586 3.571 ( 2.586 0.000 0.000) 2.586 3.588 ( -0.878 0.000 0.000) 0.878 3.588 ( 0.878 0.000 0.000) 0.878 3.860 ( -7.455 0.000 0.000) 7.455 3.860 ( 7.455 0.000 0.000) 7.455 4.002 ( -5.648 0.000 0.000) 5.648 4.002 ( 5.648 0.000 0.000) 5.648 ======================= Grid point 7 (5/32) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.269 ( 0.000 11.856 0.000) 11.856 0.343 ( 0.000 15.041 0.000) 15.041 0.440 ( 0.000 10.316 0.000) 10.316 0.576 ( 0.000 -0.640 0.000) 0.640 0.652 ( 0.000 -12.559 0.000) 12.559 0.844 ( 0.000 -8.900 0.000) 8.900 0.898 ( 0.000 4.763 0.000) 4.763 0.952 ( 0.000 5.092 0.000) 5.092 0.971 ( 0.000 3.208 0.000) 3.208 1.020 ( 0.000 -6.362 0.000) 6.362 1.039 ( 0.000 -2.812 0.000) 2.812 1.089 ( 0.000 -6.224 0.000) 6.224 1.134 ( 0.000 0.740 0.000) 0.740 1.204 ( 0.000 -4.152 0.000) 4.152 1.270 ( 0.000 6.502 0.000) 6.502 1.347 ( 0.000 0.063 0.000) 0.063 1.402 ( 0.000 3.530 0.000) 3.530 1.403 ( 0.000 4.719 0.000) 4.719 1.472 ( 0.000 1.415 0.000) 1.415 1.484 ( 0.000 -3.727 0.000) 3.727 1.498 ( 0.000 -0.275 0.000) 0.275 1.518 ( 0.000 -5.636 0.000) 5.636 1.521 ( 0.000 0.288 0.000) 0.288 1.555 ( 0.000 -2.203 0.000) 2.203 1.723 ( 0.000 0.664 0.000) 0.664 1.731 ( 0.000 -0.226 0.000) 0.226 1.733 ( 0.000 2.910 0.000) 2.910 1.780 ( 0.000 -0.237 0.000) 0.237 1.797 ( 0.000 1.184 0.000) 1.184 1.804 ( 0.000 2.121 0.000) 2.121 1.883 ( 0.000 -3.478 0.000) 3.478 1.889 ( 0.000 -3.074 0.000) 3.074 1.904 ( 0.000 3.328 0.000) 3.328 2.003 ( 0.000 -4.369 0.000) 4.369 2.050 ( 0.000 5.602 0.000) 5.602 2.070 ( 0.000 5.247 0.000) 5.247 2.132 ( 0.000 3.957 0.000) 3.957 2.158 ( 0.000 1.202 0.000) 1.202 2.203 ( 0.000 -6.667 0.000) 6.667 2.208 ( 0.000 -6.847 0.000) 6.847 2.406 ( 0.000 3.754 0.000) 3.754 2.496 ( 0.000 4.630 0.000) 4.630 2.554 ( 0.000 -7.499 0.000) 7.499 2.581 ( 0.000 -2.215 0.000) 2.215 2.662 ( 0.000 1.807 0.000) 1.807 2.679 ( 0.000 -0.326 0.000) 0.326 2.738 ( 0.000 1.628 0.000) 1.628 2.786 ( 0.000 -2.475 0.000) 2.475 3.011 ( 0.000 -0.181 0.000) 0.181 3.016 ( 0.000 0.132 0.000) 0.132 3.018 ( 0.000 0.415 0.000) 0.415 3.020 ( 0.000 -0.836 0.000) 0.836 3.129 ( 0.000 3.933 0.000) 3.933 3.154 ( 0.000 1.983 0.000) 1.983 3.170 ( 0.000 0.221 0.000) 0.221 3.209 ( 0.000 -2.269 0.000) 2.269 3.344 ( 0.000 3.936 0.000) 3.936 3.407 ( 0.000 -0.557 0.000) 0.557 3.411 ( 0.000 -0.653 0.000) 0.653 3.433 ( 0.000 -3.226 0.000) 3.226 3.461 ( 0.000 0.508 0.000) 0.508 3.473 ( 0.000 -0.852 0.000) 0.852 3.528 ( 0.000 2.267 0.000) 2.267 3.579 ( 0.000 -1.997 0.000) 1.997 3.677 ( 0.000 5.361 0.000) 5.361 3.694 ( 0.000 1.763 0.000) 1.763 3.695 ( 0.000 0.608 0.000) 0.608 3.709 ( 0.000 -0.541 0.000) 0.541 3.765 ( 0.000 -1.331 0.000) 1.331 3.855 ( 0.000 -6.865 0.000) 6.865 4.335 ( 0.000 5.017 0.000) 5.017 4.435 ( 0.000 -3.489 0.000) 3.489 ======================= Grid point 8 (6/32) ======================= q-point: ( 0.17 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.402 ( 8.497 8.900 0.000) 12.305 0.450 ( 8.582 11.752 0.000) 14.552 0.577 ( 8.841 -3.830 0.000) 9.635 0.703 ( 10.860 5.708 0.000) 12.269 0.719 ( 5.325 -11.353 0.000) 12.540 0.853 ( 0.919 -1.366 0.000) 1.647 0.925 ( 1.350 -0.831 0.000) 1.585 0.926 ( -3.502 2.720 0.000) 4.434 0.947 ( -0.698 2.328 0.000) 2.431 1.019 ( -1.236 -6.518 0.000) 6.634 1.032 ( -0.302 -0.997 0.000) 1.042 1.096 ( 0.296 -5.014 0.000) 5.023 1.144 ( 2.825 4.330 0.000) 5.170 1.264 ( 7.399 -5.507 0.000) 9.223 1.293 ( -2.432 1.793 0.000) 3.021 1.307 ( -1.537 0.554 0.000) 1.634 1.344 ( -4.576 4.906 0.000) 6.709 1.374 ( 0.854 5.894 0.000) 5.956 1.422 ( -0.095 2.130 0.000) 2.132 1.490 ( -1.080 -3.578 0.000) 3.738 1.490 ( 3.232 -2.775 0.000) 4.260 1.549 ( 4.033 -4.568 0.000) 6.094 1.578 ( -4.979 3.675 0.000) 6.189 1.664 ( -2.473 0.183 0.000) 2.479 1.720 ( 2.802 -2.915 0.000) 4.043 1.748 ( 0.891 1.853 0.000) 2.056 1.761 ( 4.036 -3.302 0.000) 5.215 1.772 ( 2.328 -0.497 0.000) 2.381 1.842 ( 4.352 0.915 0.000) 4.447 1.846 ( 3.924 0.392 0.000) 3.944 1.868 ( 3.105 2.723 0.000) 4.130 1.898 ( 3.744 3.370 0.000) 5.038 1.942 ( 2.322 -3.712 0.000) 4.379 1.978 ( 0.125 -3.385 0.000) 3.387 2.092 ( 1.732 4.440 0.000) 4.766 2.115 ( 2.665 4.658 0.000) 5.367 2.167 ( 3.807 2.982 0.000) 4.836 2.180 ( 1.666 0.936 0.000) 1.911 2.212 ( 0.502 -6.019 0.000) 6.040 2.259 ( 2.436 -5.936 0.000) 6.416 2.423 ( 1.721 5.222 0.000) 5.498 2.467 ( -3.620 2.671 0.000) 4.498 2.516 ( -6.875 -0.901 0.000) 6.934 2.560 ( 1.751 -5.414 0.000) 5.690 2.622 ( -2.073 0.744 0.000) 2.203 2.629 ( -3.922 0.494 0.000) 3.953 2.739 ( -0.475 2.438 0.000) 2.484 2.800 ( 0.748 -2.507 0.000) 2.616 3.022 ( 0.794 0.753 0.000) 1.094 3.039 ( 1.725 -0.663 0.000) 1.848 3.047 ( 4.094 3.350 0.000) 5.290 3.131 ( -1.072 0.832 0.000) 1.357 3.141 ( 0.127 2.945 0.000) 2.947 3.143 ( -2.457 0.127 0.000) 2.460 3.192 ( 6.461 -10.419 0.000) 12.260 3.192 ( -1.338 -1.108 0.000) 1.737 3.364 ( 1.786 3.285 0.000) 3.739 3.392 ( -0.960 -0.541 0.000) 1.102 3.403 ( -0.565 -1.082 0.000) 1.221 3.436 ( 0.306 -2.557 0.000) 2.575 3.474 ( 1.135 0.689 0.000) 1.328 3.486 ( 0.789 -0.513 0.000) 0.941 3.520 ( -0.574 2.627 0.000) 2.689 3.579 ( -0.364 -2.152 0.000) 2.182 3.636 ( -3.820 5.240 0.000) 6.485 3.673 ( -1.895 1.511 0.000) 2.424 3.709 ( 1.521 1.107 0.000) 1.881 3.729 ( -3.246 -1.943 0.000) 3.783 3.739 ( 3.135 -1.438 0.000) 3.449 3.795 ( -5.240 -6.093 0.000) 8.037 4.253 ( -6.974 3.523 0.000) 7.813 4.287 ( -9.284 1.883 0.000) 9.473 ======================= Grid point 9 (7/32) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.580 ( 7.440 6.867 0.000) 10.125 0.646 ( 8.424 7.282 0.000) 11.136 0.748 ( 6.812 -6.991 0.000) 9.761 0.780 ( -1.384 -0.214 0.000) 1.400 0.864 ( 0.897 1.355 0.000) 1.625 0.887 ( 3.898 0.195 0.000) 3.903 0.892 ( 0.662 -4.077 0.000) 4.130 0.920 ( -0.956 -2.661 0.000) 2.828 0.961 ( 2.596 -0.879 0.000) 2.741 0.990 ( 1.466 -3.941 0.000) 4.205 1.055 ( 3.427 -1.041 0.000) 3.582 1.095 ( -0.122 -3.096 0.000) 3.098 1.217 ( -2.389 4.105 0.000) 4.749 1.223 ( -5.427 5.364 0.000) 7.631 1.277 ( -0.206 4.517 0.000) 4.522 1.287 ( -2.974 -2.642 0.000) 3.978 1.360 ( 6.139 1.393 0.000) 6.295 1.379 ( -8.884 5.140 0.000) 10.264 1.413 ( -2.910 -3.505 0.000) 4.556 1.477 ( 0.604 3.196 0.000) 3.253 1.527 ( 0.263 -1.384 0.000) 1.408 1.575 ( 9.585 -2.810 0.000) 9.989 1.593 ( 1.487 -4.548 0.000) 4.785 1.600 ( 4.604 -1.755 0.000) 4.927 1.761 ( -0.627 3.864 0.000) 3.915 1.804 ( 2.658 0.033 0.000) 2.658 1.811 ( 0.638 0.441 0.000) 0.776 1.831 ( 4.108 -1.063 0.000) 4.243 1.931 ( 4.645 0.478 0.000) 4.670 1.962 ( 4.000 -2.267 0.000) 4.598 1.988 ( 4.794 -0.539 0.000) 4.824 2.004 ( 3.378 -1.767 0.000) 3.812 2.039 ( 5.254 1.008 0.000) 5.350 2.050 ( 4.681 0.381 0.000) 4.697 2.142 ( 2.672 3.254 0.000) 4.210 2.170 ( 4.727 2.490 0.000) 5.343 2.219 ( 3.065 -0.321 0.000) 3.082 2.220 ( -0.788 -3.101 0.000) 3.199 2.248 ( 3.114 0.280 0.000) 3.127 2.292 ( -10.732 2.240 0.000) 10.963 2.303 ( 2.912 -3.314 0.000) 4.412 2.360 ( -6.739 -3.914 0.000) 7.793 2.500 ( 5.347 6.421 0.000) 8.356 2.541 ( -4.925 1.450 0.000) 5.135 2.563 ( -4.493 -0.842 0.000) 4.571 2.632 ( 4.727 -4.409 0.000) 6.464 2.693 ( -3.326 5.112 0.000) 6.099 2.802 ( -1.048 -4.462 0.000) 4.583 3.043 ( 0.112 0.854 0.000) 0.861 3.059 ( -1.088 -0.428 0.000) 1.169 3.074 ( -3.094 0.289 0.000) 3.107 3.083 ( -2.869 -0.344 0.000) 2.889 3.125 ( 0.830 3.743 0.000) 3.834 3.130 ( 2.749 3.854 0.000) 4.734 3.178 ( 0.020 -0.521 0.000) 0.521 3.254 ( -0.446 -6.697 0.000) 6.712 3.382 ( 0.326 -0.441 0.000) 0.549 3.408 ( 1.502 -2.133 0.000) 2.609 3.409 ( 2.087 1.503 0.000) 2.572 3.441 ( -0.132 -0.910 0.000) 0.920 3.485 ( -0.744 0.826 0.000) 1.111 3.490 ( 0.120 0.338 0.000) 0.358 3.531 ( 1.715 1.184 0.000) 2.084 3.535 ( -4.623 4.319 0.000) 6.326 3.567 ( -0.284 -1.557 0.000) 1.582 3.620 ( -3.308 -0.815 0.000) 3.407 3.640 ( -4.485 -1.197 0.000) 4.642 3.662 ( -6.114 -3.053 0.000) 6.834 3.773 ( 4.653 2.682 0.000) 5.370 3.839 ( 5.851 -2.817 0.000) 6.493 4.077 ( -8.700 2.697 0.000) 9.108 4.115 ( -7.090 -0.300 0.000) 7.096 ======================= Grid point 10 (8/32) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.690 ( -3.048 4.694 0.000) 5.597 0.690 ( 3.048 4.694 0.000) 5.597 0.818 ( -2.406 -2.808 0.000) 3.697 0.818 ( 2.406 -2.808 0.000) 3.697 0.857 ( -1.058 0.241 0.000) 1.086 0.857 ( 1.058 0.241 0.000) 1.086 0.925 ( -0.573 -2.837 0.000) 2.894 0.925 ( 0.573 -2.837 0.000) 2.894 1.077 ( -5.601 1.324 0.000) 5.755 1.077 ( 5.601 1.324 0.000) 5.755 1.113 ( -6.796 -1.147 0.000) 6.892 1.113 ( 6.796 -1.147 0.000) 6.892 1.130 ( -0.288 1.151 0.000) 1.186 1.130 ( 0.288 1.151 0.000) 1.186 1.198 ( -3.336 -3.638 0.000) 4.936 1.198 ( 3.336 -3.638 0.000) 4.936 1.317 ( -3.142 5.713 0.000) 6.520 1.317 ( 3.142 5.713 0.000) 6.520 1.452 ( -0.079 -4.429 0.000) 4.429 1.452 ( 0.079 -4.429 0.000) 4.429 1.634 ( -0.163 2.533 0.000) 2.538 1.634 ( 0.163 2.533 0.000) 2.538 1.664 ( -3.363 1.825 0.000) 3.826 1.664 ( 3.363 1.825 0.000) 3.826 1.777 ( -3.428 2.576 0.000) 4.288 1.777 ( 3.428 2.576 0.000) 4.288 1.884 ( -1.751 -4.823 0.000) 5.132 1.884 ( 1.751 -4.823 0.000) 5.132 2.027 ( -2.482 -0.113 0.000) 2.485 2.027 ( 2.482 -0.113 0.000) 2.485 2.033 ( -1.824 -0.136 0.000) 1.829 2.033 ( 1.824 -0.136 0.000) 1.829 2.054 ( -3.287 3.605 0.000) 4.879 2.054 ( 3.287 3.605 0.000) 4.879 2.133 ( -4.886 -3.107 0.000) 5.791 2.133 ( 4.886 -3.107 0.000) 5.791 2.229 ( -0.866 1.282 0.000) 1.547 2.229 ( 0.866 1.282 0.000) 1.547 2.287 ( -1.542 -3.984 0.000) 4.272 2.287 ( 1.542 -3.984 0.000) 4.272 2.390 ( -9.120 1.376 0.000) 9.224 2.390 ( 9.120 1.376 0.000) 9.224 2.422 ( -7.711 -1.201 0.000) 7.804 2.422 ( 7.711 -1.201 0.000) 7.804 2.613 ( -4.532 6.353 0.000) 7.804 2.613 ( 4.532 6.353 0.000) 7.804 2.741 ( -4.671 -4.721 0.000) 6.642 2.741 ( 4.671 -4.721 0.000) 6.642 3.034 ( -0.206 -0.005 0.000) 0.206 3.034 ( 0.206 -0.005 0.000) 0.206 3.035 ( -0.738 -0.157 0.000) 0.755 3.035 ( 0.738 -0.157 0.000) 0.755 3.168 ( -0.646 2.167 0.000) 2.261 3.168 ( 0.646 2.167 0.000) 2.261 3.198 ( -3.731 0.561 0.000) 3.773 3.198 ( 3.731 0.561 0.000) 3.773 3.410 ( -1.974 0.332 0.000) 2.002 3.410 ( 1.974 0.332 0.000) 2.002 3.443 ( -0.031 -1.143 0.000) 1.143 3.443 ( 0.031 -1.143 0.000) 1.143 3.479 ( -0.810 1.393 0.000) 1.611 3.479 ( 0.810 1.393 0.000) 1.611 3.518 ( -3.907 -2.478 0.000) 4.627 3.518 ( 3.907 -2.478 0.000) 4.627 3.574 ( -2.552 0.099 0.000) 2.554 3.574 ( 2.552 0.099 0.000) 2.554 3.581 ( -1.650 -0.477 0.000) 1.717 3.581 ( 1.650 -0.477 0.000) 1.717 3.903 ( -7.398 3.226 0.000) 8.071 3.903 ( 7.398 3.226 0.000) 8.071 3.972 ( -6.477 -2.563 0.000) 6.965 3.972 ( 6.477 -2.563 0.000) 6.965 ======================= Grid point 21 (9/32) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.274 ( 0.000 0.000 13.364) 13.364 0.315 ( 0.000 0.000 15.224) 15.224 0.592 ( 0.000 0.000 27.687) 27.687 0.743 ( 0.000 0.000 3.665) 3.665 0.807 ( 0.000 0.000 -2.096) 2.096 0.826 ( 0.000 0.000 2.146) 2.146 0.878 ( 0.000 0.000 1.923) 1.923 0.912 ( 0.000 0.000 -1.487) 1.487 0.943 ( 0.000 0.000 1.660) 1.660 1.061 ( 0.000 0.000 -1.001) 1.001 1.071 ( 0.000 0.000 1.132) 1.132 1.114 ( 0.000 0.000 -3.740) 3.740 1.147 ( 0.000 0.000 -3.932) 3.932 1.223 ( 0.000 0.000 -1.872) 1.872 1.288 ( 0.000 0.000 -0.550) 0.550 1.342 ( 0.000 0.000 3.012) 3.012 1.380 ( 0.000 0.000 4.864) 4.864 1.390 ( 0.000 0.000 2.914) 2.914 1.404 ( 0.000 0.000 -4.675) 4.675 1.426 ( 0.000 0.000 0.121) 0.121 1.486 ( 0.000 0.000 0.143) 0.143 1.525 ( 0.000 0.000 -5.740) 5.740 1.583 ( 0.000 0.000 2.201) 2.201 1.656 ( 0.000 0.000 0.857) 0.857 1.662 ( 0.000 0.000 -4.134) 4.134 1.740 ( 0.000 0.000 -0.271) 0.271 1.752 ( 0.000 0.000 3.564) 3.564 1.766 ( 0.000 0.000 4.448) 4.448 1.835 ( 0.000 0.000 4.279) 4.279 1.853 ( 0.000 0.000 -1.454) 1.454 1.862 ( 0.000 0.000 3.417) 3.417 1.895 ( 0.000 0.000 1.981) 1.981 1.940 ( 0.000 0.000 -1.378) 1.378 1.946 ( 0.000 0.000 0.765) 0.765 1.986 ( 0.000 0.000 -3.949) 3.949 2.014 ( 0.000 0.000 2.169) 2.169 2.044 ( 0.000 0.000 -4.651) 4.651 2.168 ( 0.000 0.000 1.282) 1.282 2.259 ( 0.000 0.000 -7.104) 7.104 2.323 ( 0.000 0.000 7.185) 7.185 2.413 ( 0.000 0.000 5.790) 5.790 2.435 ( 0.000 0.000 -0.724) 0.724 2.555 ( 0.000 0.000 -7.399) 7.399 2.646 ( 0.000 0.000 1.595) 1.595 2.675 ( 0.000 0.000 -3.657) 3.657 2.708 ( 0.000 0.000 5.075) 5.075 2.727 ( 0.000 0.000 1.013) 1.013 2.760 ( 0.000 0.000 -2.242) 2.242 2.975 ( 0.000 0.000 -0.039) 0.039 2.992 ( 0.000 0.000 -2.099) 2.099 3.023 ( 0.000 0.000 -0.676) 0.676 3.030 ( 0.000 0.000 2.721) 2.721 3.085 ( 0.000 0.000 -0.482) 0.482 3.100 ( 0.000 0.000 -1.216) 1.216 3.147 ( 0.000 0.000 -4.813) 4.813 3.159 ( 0.000 0.000 -0.393) 0.393 3.358 ( 0.000 0.000 -5.350) 5.350 3.378 ( 0.000 0.000 5.592) 5.592 3.397 ( 0.000 0.000 -3.103) 3.103 3.463 ( 0.000 0.000 1.748) 1.748 3.494 ( 0.000 0.000 0.965) 0.965 3.496 ( 0.000 0.000 1.950) 1.950 3.508 ( 0.000 0.000 1.732) 1.732 3.548 ( 0.000 0.000 -3.634) 3.634 3.579 ( 0.000 0.000 -2.069) 2.069 3.630 ( 0.000 0.000 -6.307) 6.307 3.649 ( 0.000 0.000 -2.990) 2.990 3.733 ( 0.000 0.000 3.550) 3.550 3.920 ( 0.000 0.000 7.950) 7.950 3.934 ( 0.000 0.000 -2.005) 2.005 4.214 ( 0.000 0.000 -4.392) 4.392 4.559 ( 0.000 0.000 -3.615) 3.615 ======================= Grid point 22 (10/32) ======================= q-point: ( 0.17 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.408 ( 7.414 0.000 11.300) 13.515 0.434 ( 10.442 0.000 9.014) 13.794 0.724 ( 9.349 0.000 16.267) 18.762 0.767 ( 3.115 0.000 1.832) 3.614 0.834 ( 1.413 0.000 1.988) 2.439 0.862 ( 0.203 0.000 -0.379) 0.430 0.894 ( 1.378 0.000 1.581) 2.097 0.911 ( 2.665 0.000 -0.453) 2.703 1.015 ( 5.490 0.000 1.322) 5.647 1.015 ( -2.922 0.000 -0.214) 2.930 1.051 ( -1.583 0.000 -0.124) 1.587 1.138 ( 0.342 0.000 -1.109) 1.160 1.159 ( 4.115 0.000 -4.575) 6.154 1.195 ( -1.453 0.000 0.993) 1.760 1.262 ( -7.717 0.000 -0.941) 7.775 1.309 ( 1.251 0.000 -2.681) 2.959 1.314 ( -4.412 0.000 2.656) 5.150 1.376 ( -4.341 0.000 2.916) 5.230 1.387 ( 0.023 0.000 -1.698) 1.698 1.476 ( 3.944 0.000 -5.532) 6.794 1.498 ( 7.398 0.000 4.143) 8.479 1.582 ( -1.363 0.000 1.277) 1.868 1.636 ( 0.917 0.000 -2.440) 2.607 1.640 ( -1.640 0.000 0.102) 1.643 1.729 ( -2.106 0.000 -0.447) 2.153 1.747 ( 8.140 0.000 -5.223) 9.671 1.769 ( -2.009 0.000 -0.141) 2.014 1.786 ( -0.396 0.000 0.110) 0.411 1.813 ( 2.803 0.000 1.713) 3.286 1.826 ( 4.760 0.000 1.509) 4.994 1.901 ( 4.914 0.000 3.724) 6.166 1.909 ( 1.525 0.000 3.071) 3.429 1.935 ( -1.345 0.000 -1.112) 1.745 1.996 ( 2.083 0.000 -1.834) 2.775 2.022 ( 2.092 0.000 -1.410) 2.522 2.060 ( 5.297 0.000 -2.012) 5.666 2.124 ( 7.695 0.000 2.775) 8.180 2.180 ( 0.810 0.000 2.250) 2.392 2.279 ( 0.996 0.000 -6.455) 6.531 2.320 ( -0.188 0.000 5.488) 5.491 2.410 ( -0.624 0.000 5.713) 5.747 2.448 ( 1.092 0.000 -0.432) 1.174 2.558 ( -8.044 0.000 3.932) 8.953 2.575 ( 1.753 0.000 -6.957) 7.174 2.647 ( -3.244 0.000 2.559) 4.132 2.679 ( -0.331 0.000 -2.737) 2.757 2.688 ( -3.438 0.000 2.514) 4.259 2.777 ( 1.471 0.000 -1.705) 2.252 3.003 ( 2.205 0.000 -0.947) 2.400 3.027 ( 1.925 0.000 1.243) 2.291 3.046 ( 1.549 0.000 0.377) 1.594 3.078 ( 0.220 0.000 -1.860) 1.873 3.113 ( -0.500 0.000 0.153) 0.523 3.135 ( 0.518 0.000 -1.147) 1.259 3.178 ( 2.164 0.000 -1.938) 2.905 3.249 ( 7.753 0.000 -9.428) 12.207 3.354 ( 0.343 0.000 -4.342) 4.356 3.371 ( 0.212 0.000 4.436) 4.441 3.390 ( -0.471 0.000 -2.822) 2.861 3.456 ( -0.316 0.000 0.993) 1.042 3.485 ( -1.835 0.000 0.194) 1.845 3.495 ( -0.098 0.000 1.641) 1.644 3.504 ( 0.814 0.000 0.794) 1.137 3.518 ( -3.463 0.000 -1.148) 3.648 3.564 ( -0.539 0.000 -2.541) 2.598 3.652 ( 0.465 0.000 -3.317) 3.349 3.675 ( 4.156 0.000 -5.965) 7.270 3.705 ( -2.339 0.000 3.052) 3.845 3.868 ( -4.614 0.000 7.581) 8.875 3.873 ( -5.165 0.000 -1.726) 5.446 4.152 ( -5.591 0.000 -4.162) 6.970 4.345 ( -12.410 0.000 5.022) 13.388 ======================= Grid point 23 (11/32) ======================= q-point: ( 0.33 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.571 ( 6.870 0.000 6.651) 9.563 0.655 ( 10.024 0.000 7.193) 12.338 0.788 ( -4.877 0.000 3.392) 5.940 0.859 ( 3.553 0.000 2.052) 4.103 0.874 ( 1.489 0.000 3.128) 3.464 0.881 ( 7.255 0.000 0.381) 7.265 0.936 ( 2.134 0.000 1.203) 2.450 0.952 ( 0.582 0.000 -2.915) 2.973 1.011 ( 0.020 0.000 -0.584) 0.585 1.068 ( 4.843 0.000 -1.087) 4.964 1.068 ( -0.487 0.000 -1.796) 1.861 1.092 ( -4.607 0.000 -1.636) 4.889 1.172 ( -5.449 0.000 1.751) 5.724 1.191 ( 1.748 0.000 2.275) 2.868 1.212 ( -3.776 0.000 2.296) 4.420 1.278 ( -7.702 0.000 -4.102) 8.726 1.298 ( 4.878 0.000 -4.319) 6.515 1.350 ( -0.338 0.000 1.123) 1.173 1.370 ( 10.245 0.000 3.427) 10.803 1.483 ( -5.506 0.000 -0.764) 5.559 1.521 ( -5.508 0.000 -2.789) 6.174 1.560 ( 2.820 0.000 -2.539) 3.795 1.636 ( -2.967 0.000 -4.447) 5.346 1.645 ( -4.602 0.000 -4.094) 6.160 1.722 ( 7.122 0.000 7.915) 10.647 1.744 ( 2.257 0.000 -3.869) 4.480 1.798 ( 3.132 0.000 -2.629) 4.089 1.876 ( 3.034 0.000 3.255) 4.450 1.905 ( 4.918 0.000 -2.389) 5.467 1.943 ( 1.177 0.000 -3.150) 3.362 1.951 ( 2.906 0.000 -3.802) 4.785 2.002 ( 4.231 0.000 1.911) 4.642 2.014 ( 8.544 0.000 -3.085) 9.084 2.102 ( 4.647 0.000 1.208) 4.802 2.124 ( 6.366 0.000 1.780) 6.610 2.165 ( 2.862 0.000 4.023) 4.937 2.206 ( 4.097 0.000 4.121) 5.811 2.239 ( -4.730 0.000 -3.903) 6.133 2.252 ( 1.755 0.000 1.919) 2.600 2.328 ( 1.353 0.000 2.425) 2.777 2.395 ( -1.455 0.000 1.275) 1.934 2.438 ( 1.639 0.000 7.021) 7.210 2.462 ( -0.208 0.000 0.288) 0.355 2.541 ( -6.397 0.000 2.512) 6.872 2.600 ( -2.929 0.000 -2.216) 3.673 2.624 ( -2.463 0.000 2.503) 3.512 2.656 ( 1.714 0.000 -2.753) 3.243 2.812 ( 0.479 0.000 -2.982) 3.020 3.022 ( -0.729 0.000 -1.766) 1.911 3.056 ( 0.823 0.000 2.509) 2.641 3.070 ( 0.883 0.000 -0.067) 0.885 3.089 ( 0.708 0.000 1.540) 1.695 3.103 ( -0.075 0.000 -0.492) 0.497 3.112 ( -1.919 0.000 2.133) 2.869 3.183 ( -1.288 0.000 0.630) 1.434 3.268 ( -4.375 0.000 -6.172) 7.565 3.388 ( 0.769 0.000 -1.632) 1.804 3.409 ( 3.325 0.000 -2.329) 4.060 3.411 ( 2.358 0.000 0.949) 2.542 3.444 ( -1.028 0.000 -1.261) 1.627 3.454 ( -0.119 0.000 -0.263) 0.289 3.461 ( -1.094 0.000 -0.273) 1.128 3.488 ( -0.650 0.000 0.669) 0.933 3.538 ( 2.605 0.000 1.302) 2.912 3.548 ( -0.814 0.000 -2.583) 2.709 3.649 ( -2.530 0.000 2.196) 3.350 3.686 ( 2.737 0.000 -2.276) 3.560 3.714 ( -5.322 0.000 -0.900) 5.397 3.748 ( -5.421 0.000 5.004) 7.378 3.821 ( 5.397 0.000 -4.709) 7.163 3.997 ( -8.326 0.000 -3.697) 9.110 4.129 ( -8.396 0.000 0.982) 8.453 ======================= Grid point 24 (12/32) ======================= q-point: (-0.50 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.687 ( -4.596 0.000 4.358) 6.334 0.687 ( 4.596 0.000 4.358) 6.334 0.836 ( -5.894 0.000 4.957) 7.701 0.836 ( 5.894 0.000 4.957) 7.701 0.927 ( -2.971 0.000 0.821) 3.082 0.927 ( 2.971 0.000 0.821) 3.082 0.981 ( -0.847 0.000 -3.288) 3.396 0.981 ( 0.847 0.000 -3.288) 3.396 1.066 ( -1.412 0.000 0.776) 1.612 1.066 ( 1.412 0.000 0.776) 1.612 1.075 ( -8.518 0.000 -0.407) 8.527 1.075 ( 8.518 0.000 -0.407) 8.527 1.101 ( -2.535 0.000 -1.683) 3.043 1.101 ( 2.535 0.000 -1.683) 3.043 1.199 ( -7.499 0.000 1.317) 7.614 1.199 ( 7.499 0.000 1.317) 7.614 1.341 ( -6.623 0.000 0.841) 6.676 1.341 ( 6.623 0.000 0.841) 6.676 1.452 ( -5.923 0.000 -4.208) 7.266 1.452 ( 5.923 0.000 -4.208) 7.266 1.538 ( -4.522 0.000 -5.016) 6.754 1.538 ( 4.522 0.000 -5.016) 6.754 1.572 ( -1.753 0.000 -2.447) 3.010 1.572 ( 1.753 0.000 -2.447) 3.010 1.813 ( -1.529 0.000 2.674) 3.080 1.813 ( 1.529 0.000 2.674) 3.080 1.920 ( -9.263 0.000 -1.654) 9.409 1.920 ( 9.263 0.000 -1.654) 9.409 1.944 ( -1.964 0.000 -1.597) 2.531 1.944 ( 1.964 0.000 -1.597) 2.531 1.991 ( -4.626 0.000 -2.517) 5.267 1.991 ( 4.626 0.000 -2.517) 5.267 2.085 ( -3.334 0.000 3.041) 4.513 2.085 ( 3.334 0.000 3.041) 4.513 2.167 ( -4.479 0.000 -0.361) 4.494 2.167 ( 4.479 0.000 -0.361) 4.494 2.294 ( -5.240 0.000 3.420) 6.257 2.294 ( 5.240 0.000 3.420) 6.257 2.351 ( -2.890 0.000 0.057) 2.891 2.351 ( 2.890 0.000 0.057) 2.891 2.381 ( -7.815 0.000 0.864) 7.863 2.381 ( 7.815 0.000 0.864) 7.863 2.473 ( -4.912 0.000 3.428) 5.990 2.473 ( 4.912 0.000 3.428) 5.990 2.555 ( -4.874 0.000 3.806) 6.184 2.555 ( 4.874 0.000 3.806) 6.184 2.751 ( -5.233 0.000 -4.635) 6.991 2.751 ( 5.233 0.000 -4.635) 6.991 3.046 ( -2.760 0.000 0.884) 2.898 3.046 ( 2.760 0.000 0.884) 2.898 3.063 ( -1.092 0.000 2.076) 2.345 3.063 ( 1.092 0.000 2.076) 2.345 3.144 ( -2.262 0.000 0.016) 2.262 3.144 ( 2.262 0.000 0.016) 2.262 3.149 ( -5.233 0.000 -0.833) 5.299 3.149 ( 5.233 0.000 -0.833) 5.299 3.421 ( -1.689 0.000 -1.727) 2.416 3.421 ( 1.689 0.000 -1.727) 2.416 3.435 ( -0.411 0.000 -0.438) 0.601 3.435 ( 0.411 0.000 -0.438) 0.601 3.465 ( -1.430 0.000 0.662) 1.576 3.465 ( 1.430 0.000 0.662) 1.576 3.510 ( -3.658 0.000 -3.317) 4.938 3.510 ( 3.658 0.000 -3.317) 4.938 3.615 ( -4.735 0.000 3.876) 6.119 3.615 ( 4.735 0.000 3.876) 6.119 3.623 ( -1.165 0.000 1.939) 2.263 3.623 ( 1.165 0.000 1.939) 2.263 3.822 ( -7.625 0.000 -3.534) 8.404 3.822 ( 7.625 0.000 -3.534) 8.404 3.966 ( -7.235 0.000 -3.297) 7.951 3.966 ( 7.235 0.000 -3.297) 7.951 ======================= Grid point 28 (13/32) ======================= q-point: ( 0.00 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.362 ( 0.000 6.823 8.709) 11.063 0.377 ( 0.000 7.319 8.957) 11.567 0.603 ( 0.000 -7.879 6.398) 10.149 0.625 ( 0.000 -10.797 0.692) 10.819 0.766 ( 0.000 9.022 14.861) 17.385 0.873 ( 0.000 -2.051 0.712) 2.172 0.928 ( 0.000 7.222 5.188) 8.892 0.971 ( 0.000 4.297 1.332) 4.499 0.989 ( 0.000 3.725 1.869) 4.168 1.035 ( 0.000 -2.049 -0.183) 2.058 1.076 ( 0.000 0.204 0.557) 0.593 1.103 ( 0.000 -4.012 0.481) 4.040 1.172 ( 0.000 -3.206 -2.567) 4.107 1.184 ( 0.000 -4.398 5.014) 6.670 1.256 ( 0.000 1.373 2.949) 3.253 1.305 ( 0.000 -2.182 -0.351) 2.210 1.363 ( 0.000 1.854 -6.417) 6.680 1.411 ( 0.000 3.020 -0.422) 3.050 1.418 ( 0.000 -0.762 -4.646) 4.708 1.477 ( 0.000 3.126 -0.744) 3.213 1.480 ( 0.000 -3.237 -4.541) 5.577 1.518 ( 0.000 2.214 4.071) 4.634 1.547 ( 0.000 -2.767 1.668) 3.231 1.572 ( 0.000 -2.836 1.231) 3.092 1.691 ( 0.000 0.368 -2.142) 2.173 1.713 ( 0.000 -1.796 -1.373) 2.261 1.781 ( 0.000 2.084 4.008) 4.517 1.808 ( 0.000 1.523 1.373) 2.051 1.820 ( 0.000 -0.671 5.032) 5.077 1.863 ( 0.000 -4.714 -0.050) 4.715 1.874 ( 0.000 2.501 -1.664) 3.004 1.908 ( 0.000 2.300 0.610) 2.379 1.942 ( 0.000 -0.306 -0.972) 1.019 1.942 ( 0.000 1.836 2.358) 2.988 1.994 ( 0.000 0.615 -2.538) 2.612 2.018 ( 0.000 -0.044 -0.537) 0.539 2.094 ( 0.000 2.840 -3.032) 4.154 2.142 ( 0.000 -2.415 -1.407) 2.795 2.234 ( 0.000 -0.649 0.293) 0.712 2.285 ( 0.000 -5.767 2.810) 6.415 2.378 ( 0.000 4.681 1.866) 5.039 2.485 ( 0.000 -1.991 -1.729) 2.637 2.541 ( 0.000 1.371 -1.899) 2.342 2.611 ( 0.000 -3.033 -0.166) 3.038 2.678 ( 0.000 1.357 -2.423) 2.777 2.726 ( 0.000 -2.497 -2.142) 3.290 2.751 ( 0.000 1.950 5.712) 6.036 2.757 ( 0.000 1.262 3.644) 3.857 2.993 ( 0.000 0.578 -0.967) 1.127 3.000 ( 0.000 -0.837 0.193) 0.859 3.010 ( 0.000 0.815 -1.375) 1.598 3.022 ( 0.000 -0.416 -0.172) 0.451 3.091 ( 0.000 1.453 -3.239) 3.550 3.133 ( 0.000 -1.272 -5.359) 5.508 3.145 ( 0.000 1.796 -0.713) 1.933 3.159 ( 0.000 0.235 -0.788) 0.823 3.352 ( 0.000 1.409 -3.554) 3.823 3.396 ( 0.000 -0.050 2.963) 2.964 3.427 ( 0.000 -1.233 0.619) 1.380 3.453 ( 0.000 -0.574 0.857) 1.031 3.478 ( 0.000 1.723 -1.815) 2.502 3.497 ( 0.000 0.139 2.287) 2.291 3.511 ( 0.000 0.328 1.874) 1.902 3.536 ( 0.000 -1.268 -2.664) 2.950 3.624 ( 0.000 0.238 -3.491) 3.499 3.630 ( 0.000 -0.250 -5.685) 5.691 3.684 ( 0.000 5.284 -2.968) 6.061 3.757 ( 0.000 1.522 3.577) 3.888 3.848 ( 0.000 -5.125 -0.611) 5.162 3.863 ( 0.000 -3.835 7.947) 8.824 4.302 ( 0.000 6.147 -3.204) 6.932 4.446 ( 0.000 -6.683 -1.102) 6.774 ======================= Grid point 29 (14/32) ======================= q-point: ( 0.17 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.447 ( 6.992 5.515 6.875) 11.250 0.515 ( 9.840 4.755 5.496) 12.233 0.647 ( 4.348 -6.648 3.946) 8.870 0.709 ( 6.365 -8.474 1.581) 10.715 0.831 ( 4.539 4.868 8.049) 10.444 0.887 ( 1.065 -0.098 1.926) 2.203 0.898 ( -1.972 3.455 0.716) 4.042 0.970 ( -1.966 0.097 1.983) 2.794 0.976 ( -1.404 2.598 3.179) 4.339 1.024 ( -0.879 -0.834 1.118) 1.649 1.076 ( -0.668 -1.488 0.834) 1.832 1.114 ( -0.449 -3.980 1.775) 4.380 1.160 ( 5.230 5.044 2.663) 7.739 1.250 ( 1.996 3.114 -3.180) 4.878 1.267 ( -2.456 -1.615 -0.624) 3.005 1.306 ( -1.115 -0.047 -1.821) 2.136 1.331 ( 1.024 0.426 -1.055) 1.531 1.389 ( 1.524 -1.973 1.523) 2.922 1.392 ( 0.725 0.898 1.146) 1.626 1.460 ( -0.315 2.664 -3.679) 4.553 1.479 ( -1.322 -3.372 1.821) 4.054 1.520 ( 2.137 -1.811 -1.973) 3.427 1.641 ( -3.084 1.052 -1.081) 3.433 1.668 ( 3.727 0.457 0.466) 3.784 1.700 ( -1.161 -1.876 -1.213) 2.518 1.716 ( 5.904 -1.912 0.268) 6.211 1.761 ( -1.580 0.804 -2.485) 3.053 1.776 ( -0.960 -0.498 -1.078) 1.527 1.819 ( 2.503 1.209 0.134) 2.783 1.863 ( 1.880 -0.896 1.019) 2.319 1.884 ( 3.057 -0.684 0.257) 3.143 1.899 ( 1.137 -1.005 1.694) 2.274 1.952 ( 2.884 2.352 0.775) 3.802 1.977 ( 3.353 -0.457 0.744) 3.465 2.062 ( 2.435 1.911 -0.035) 3.095 2.084 ( 3.002 0.766 -3.409) 4.607 2.130 ( 4.179 1.092 0.968) 4.427 2.175 ( 1.884 -1.692 -1.660) 3.028 2.256 ( 1.426 -0.467 0.729) 1.668 2.305 ( 1.818 -4.741 2.999) 5.897 2.396 ( 1.768 5.228 1.382) 5.689 2.481 ( -0.603 0.284 -0.019) 0.667 2.525 ( -1.455 -1.685 -1.207) 2.533 2.555 ( -4.640 -1.888 1.058) 5.119 2.666 ( -2.837 1.504 0.598) 3.266 2.700 ( -2.640 0.442 -1.075) 2.884 2.723 ( -1.323 1.618 4.745) 5.185 2.754 ( 1.436 -1.105 -1.796) 2.551 3.016 ( 1.119 0.263 -0.461) 1.239 3.022 ( 2.420 1.109 -0.709) 2.755 3.038 ( 1.369 -0.247 -1.005) 1.716 3.074 ( 0.820 -1.161 -3.955) 4.203 3.118 ( 0.693 -0.194 -1.609) 1.762 3.136 ( 2.658 -3.229 -2.940) 5.113 3.157 ( 0.846 1.588 -0.195) 1.810 3.186 ( 2.130 -0.903 0.003) 2.313 3.367 ( 1.058 1.741 -2.230) 3.021 3.404 ( 0.784 2.184 3.287) 4.023 3.416 ( -0.783 -1.617 0.086) 1.798 3.453 ( -0.016 -1.139 0.740) 1.358 3.477 ( -0.162 1.420 -1.748) 2.258 3.492 ( -0.383 0.156 0.670) 0.788 3.509 ( 0.392 1.036 1.133) 1.585 3.540 ( 0.089 -0.920 -1.752) 1.981 3.606 ( -2.588 3.081 -3.020) 5.031 3.652 ( 2.240 -1.280 -5.824) 6.370 3.667 ( -0.014 2.036 -3.706) 4.228 3.723 ( -2.847 0.856 2.734) 4.039 3.797 ( -4.237 -4.214 -0.282) 5.982 3.819 ( -3.896 -3.415 7.196) 8.867 4.224 ( -6.688 4.852 -2.816) 8.729 4.316 ( -9.568 -2.891 0.743) 10.022 ======================= Grid point 30 (15/32) ======================= q-point: ( 0.33 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.609 ( 7.114 4.050 4.272) 9.234 0.711 ( 6.920 1.629 3.181) 7.788 0.764 ( 5.404 -4.071 2.749) 7.303 0.820 ( 0.006 -0.050 2.762) 2.762 0.855 ( 0.578 -0.672 -0.335) 0.947 0.898 ( 0.869 -0.576 1.749) 2.036 0.920 ( 4.440 1.093 1.125) 4.709 0.936 ( -1.289 -1.492 2.033) 2.832 0.962 ( 1.854 -0.345 0.906) 2.092 1.005 ( -0.047 -2.447 1.750) 3.008 1.079 ( 2.344 -1.753 0.930) 3.071 1.094 ( -0.577 -1.882 0.311) 1.992 1.190 ( -1.934 4.746 -2.017) 5.508 1.227 ( -5.006 1.608 0.358) 5.270 1.261 ( -3.963 1.849 -2.079) 4.842 1.277 ( -1.649 -2.272 -1.073) 3.005 1.365 ( -4.786 4.050 -1.878) 6.545 1.386 ( -2.253 -0.813 -2.696) 3.607 1.398 ( 5.223 4.716 2.059) 7.333 1.445 ( 1.245 1.354 -1.659) 2.477 1.499 ( -2.401 -1.734 -0.947) 3.109 1.539 ( 1.126 -4.761 -2.289) 5.401 1.623 ( 2.722 0.950 0.813) 2.995 1.666 ( 4.383 -2.772 4.502) 6.867 1.692 ( -0.473 2.446 -4.357) 5.019 1.741 ( 2.987 -1.551 -2.686) 4.306 1.823 ( 3.594 2.361 -1.922) 4.710 1.870 ( 3.745 -0.630 0.892) 3.901 1.908 ( 4.134 -0.379 -3.207) 5.246 1.920 ( 3.494 -1.390 -4.150) 5.600 1.959 ( 3.068 0.318 2.219) 3.800 1.982 ( 4.988 -0.548 0.563) 5.049 2.029 ( 2.744 1.177 -2.674) 4.009 2.073 ( 0.324 -2.604 -0.266) 2.638 2.130 ( 5.611 0.299 1.287) 5.765 2.138 ( 5.114 0.695 0.860) 5.232 2.199 ( -0.380 -1.964 -0.854) 2.175 2.209 ( 3.273 -1.810 -1.031) 3.880 2.280 ( 1.711 2.749 4.117) 5.238 2.342 ( 0.008 -2.004 4.099) 4.563 2.384 ( -3.561 0.930 3.489) 5.071 2.427 ( -3.755 -0.447 1.620) 4.114 2.497 ( 3.305 2.607 3.256) 5.322 2.537 ( -2.808 -0.605 -0.025) 2.872 2.583 ( -2.665 0.784 -0.337) 2.798 2.633 ( -0.920 -2.035 -0.425) 2.274 2.703 ( -1.439 3.791 0.461) 4.081 2.777 ( -0.416 -2.735 -1.816) 3.309 3.028 ( -0.269 0.615 -1.151) 1.332 3.045 ( 0.010 -0.742 -0.008) 0.742 3.072 ( 1.989 0.704 -0.429) 2.153 3.092 ( -0.567 -0.782 0.005) 0.966 3.120 ( 0.278 1.565 0.757) 1.761 3.141 ( 0.470 1.598 0.637) 1.783 3.176 ( -0.045 0.065 -0.251) 0.263 3.226 ( 0.075 -2.707 -1.773) 3.237 3.386 ( 0.860 -0.304 -0.450) 1.017 3.402 ( 0.565 -0.735 -0.133) 0.936 3.431 ( 0.938 0.540 1.485) 1.837 3.446 ( -0.670 -0.270 0.019) 0.722 3.469 ( -0.541 1.569 -1.634) 2.329 3.481 ( -1.162 1.080 -1.297) 2.049 3.514 ( -2.203 3.034 -0.663) 3.807 3.539 ( 0.675 -0.164 -0.141) 0.709 3.547 ( -0.119 0.448 -0.888) 1.002 3.633 ( -4.204 -4.392 -0.746) 6.125 3.667 ( -3.996 0.163 2.174) 4.552 3.698 ( -1.886 -0.629 2.825) 3.455 3.734 ( 1.528 0.772 -1.580) 2.329 3.786 ( 5.740 -2.630 -4.488) 7.747 4.052 ( -8.793 3.566 -2.555) 9.827 4.114 ( -8.922 -1.650 -0.545) 9.089 ======================= Grid point 31 (16/32) ======================= q-point: (-0.50 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.720 ( -3.482 3.151 3.032) 5.590 0.720 ( 3.482 3.151 3.032) 5.590 0.825 ( -1.830 -5.804 0.309) 6.094 0.825 ( 1.830 -5.804 0.309) 6.094 0.890 ( -2.621 3.178 3.174) 5.200 0.890 ( 2.621 3.178 3.174) 5.200 0.947 ( -2.572 -1.691 1.434) 3.395 0.947 ( 2.572 -1.691 1.434) 3.395 1.073 ( -5.613 1.594 -0.121) 5.836 1.073 ( 5.613 1.594 -0.121) 5.836 1.106 ( -4.485 0.239 -0.615) 4.533 1.106 ( 4.485 0.239 -0.615) 4.533 1.136 ( -1.599 -0.034 0.709) 1.749 1.136 ( 1.599 -0.034 0.709) 1.749 1.182 ( -3.922 -2.363 -1.170) 4.726 1.182 ( 3.922 -2.363 -1.170) 4.726 1.317 ( -2.694 3.480 -0.266) 4.409 1.317 ( 2.694 3.480 -0.266) 4.409 1.432 ( -2.975 -4.455 -1.941) 5.698 1.432 ( 2.975 -4.455 -1.941) 5.698 1.577 ( -6.423 4.031 -5.868) 9.589 1.577 ( 6.423 4.031 -5.868) 9.589 1.616 ( -3.458 1.074 -4.193) 5.540 1.616 ( 3.458 1.074 -4.193) 5.540 1.817 ( -3.704 1.525 2.845) 4.913 1.817 ( 3.704 1.525 2.845) 4.913 1.887 ( -5.350 -3.024 0.943) 6.217 1.887 ( 5.350 -3.024 0.943) 6.217 1.970 ( -1.170 1.013 -3.103) 3.468 1.970 ( 1.170 1.013 -3.103) 3.468 1.988 ( -1.919 -0.392 -2.775) 3.397 1.988 ( 1.919 -0.392 -2.775) 3.397 2.079 ( -4.887 1.207 1.680) 5.306 2.079 ( 4.887 1.207 1.680) 5.306 2.139 ( -4.923 -2.844 0.974) 5.769 2.139 ( 4.923 -2.844 0.974) 5.769 2.278 ( -4.775 0.276 2.349) 5.328 2.278 ( 4.775 0.276 2.349) 5.328 2.316 ( -4.137 -2.580 2.006) 5.272 2.316 ( 4.137 -2.580 2.006) 5.272 2.405 ( -6.089 1.598 1.651) 6.508 2.405 ( 6.089 1.598 1.651) 6.508 2.439 ( -5.717 -1.577 1.963) 6.247 2.439 ( 5.717 -1.577 1.963) 6.247 2.632 ( -4.432 4.497 1.452) 6.479 2.632 ( 4.432 4.497 1.452) 6.479 2.716 ( -4.555 -2.895 -2.470) 5.935 2.716 ( 4.555 -2.895 -2.470) 5.935 3.048 ( -2.056 0.397 1.473) 2.560 3.048 ( 2.056 0.397 1.473) 2.560 3.059 ( -1.420 -0.400 2.037) 2.515 3.059 ( 1.420 -0.400 2.037) 2.515 3.164 ( -1.540 1.701 -0.424) 2.333 3.164 ( 1.540 1.701 -0.424) 2.333 3.180 ( -3.127 0.968 -1.286) 3.517 3.180 ( 3.127 0.968 -1.286) 3.517 3.409 ( -1.794 0.433 -0.537) 1.922 3.409 ( 1.794 0.433 -0.537) 1.922 3.441 ( -1.080 -0.946 -0.658) 1.579 3.441 ( 1.080 -0.946 -0.658) 1.579 3.470 ( -0.354 0.568 -0.464) 0.815 3.470 ( 0.354 0.568 -0.464) 0.815 3.492 ( -1.929 -1.219 -1.941) 2.995 3.492 ( 1.929 -1.219 -1.941) 2.995 3.597 ( -1.656 -0.484 1.686) 2.412 3.597 ( 1.656 -0.484 1.686) 2.412 3.608 ( -2.644 -0.994 2.696) 3.905 3.608 ( 2.644 -0.994 2.696) 3.905 3.869 ( -8.022 3.348 -3.109) 9.231 3.869 ( 8.022 3.348 -3.109) 9.231 3.938 ( -7.729 -2.421 -3.157) 8.693 3.938 ( 7.729 -2.421 -3.157) 8.693 ======================= Grid point 42 (17/32) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.536 ( 0.000 0.000 12.115) 12.115 0.613 ( 0.000 0.000 13.926) 13.926 0.818 ( 0.000 0.000 3.096) 3.096 0.831 ( 0.000 0.000 4.097) 4.097 0.852 ( 0.000 0.000 1.771) 1.771 0.869 ( 0.000 0.000 -3.000) 3.000 0.950 ( 0.000 0.000 4.321) 4.321 0.990 ( 0.000 0.000 3.169) 3.169 1.001 ( 0.000 0.000 0.624) 0.624 1.027 ( 0.000 0.000 -4.056) 4.056 1.050 ( 0.000 0.000 0.445) 0.445 1.089 ( 0.000 0.000 0.550) 0.550 1.146 ( 0.000 0.000 -7.708) 7.708 1.172 ( 0.000 0.000 6.764) 6.764 1.190 ( 0.000 0.000 -0.949) 0.949 1.254 ( 0.000 0.000 -0.101) 0.101 1.343 ( 0.000 0.000 -1.077) 1.077 1.378 ( 0.000 0.000 -7.584) 7.584 1.447 ( 0.000 0.000 -7.472) 7.472 1.493 ( 0.000 0.000 5.359) 5.359 1.493 ( 0.000 0.000 5.778) 5.778 1.578 ( 0.000 0.000 7.354) 7.354 1.624 ( 0.000 0.000 1.899) 1.899 1.640 ( 0.000 0.000 7.913) 7.913 1.660 ( 0.000 0.000 -0.335) 0.335 1.720 ( 0.000 0.000 -1.353) 1.353 1.794 ( 0.000 0.000 -6.631) 6.631 1.806 ( 0.000 0.000 -4.560) 4.560 1.813 ( 0.000 0.000 1.571) 1.571 1.835 ( 0.000 0.000 2.129) 2.129 1.938 ( 0.000 0.000 -1.189) 1.189 1.950 ( 0.000 0.000 -1.957) 1.957 1.951 ( 0.000 0.000 1.710) 1.710 1.955 ( 0.000 0.000 9.009) 9.009 2.001 ( 0.000 0.000 -2.270) 2.270 2.051 ( 0.000 0.000 5.632) 5.632 2.057 ( 0.000 0.000 7.227) 7.227 2.150 ( 0.000 0.000 -0.943) 0.943 2.220 ( 0.000 0.000 2.403) 2.403 2.264 ( 0.000 0.000 -17.642) 17.642 2.413 ( 0.000 0.000 -1.539) 1.539 2.488 ( 0.000 0.000 0.715) 0.715 2.505 ( 0.000 0.000 8.220) 8.220 2.596 ( 0.000 0.000 -3.161) 3.161 2.638 ( 0.000 0.000 -4.345) 4.345 2.686 ( 0.000 0.000 -1.910) 1.910 2.797 ( 0.000 0.000 4.049) 4.049 2.825 ( 0.000 0.000 5.163) 5.163 2.953 ( 0.000 0.000 -0.756) 0.756 2.978 ( 0.000 0.000 0.556) 0.556 2.982 ( 0.000 0.000 -2.546) 2.546 3.021 ( 0.000 0.000 -4.922) 4.922 3.060 ( 0.000 0.000 -2.060) 2.060 3.108 ( 0.000 0.000 -0.148) 0.148 3.114 ( 0.000 0.000 3.093) 3.093 3.129 ( 0.000 0.000 -3.478) 3.478 3.256 ( 0.000 0.000 -3.009) 3.009 3.331 ( 0.000 0.000 -3.390) 3.390 3.453 ( 0.000 0.000 0.149) 0.149 3.487 ( 0.000 0.000 -2.144) 2.144 3.494 ( 0.000 0.000 -0.820) 0.820 3.510 ( 0.000 0.000 -3.749) 3.749 3.511 ( 0.000 0.000 3.793) 3.793 3.513 ( 0.000 0.000 -1.572) 1.572 3.553 ( 0.000 0.000 0.358) 0.358 3.554 ( 0.000 0.000 3.770) 3.770 3.593 ( 0.000 0.000 -1.995) 1.995 3.785 ( 0.000 0.000 -0.969) 0.969 3.892 ( 0.000 0.000 0.496) 0.496 4.100 ( 0.000 0.000 -6.346) 6.346 4.105 ( 0.000 0.000 9.619) 9.619 4.453 ( 0.000 0.000 -6.644) 6.644 ======================= Grid point 43 (18/32) ======================= q-point: ( 0.17 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.616 ( 6.124 0.000 8.643) 10.593 0.649 ( 2.889 0.000 11.201) 11.567 0.818 ( 1.946 0.000 3.418) 3.933 0.856 ( 0.692 0.000 1.588) 1.732 0.872 ( 0.446 0.000 0.228) 0.501 0.905 ( 3.597 0.000 0.300) 3.609 0.950 ( 0.260 0.000 3.178) 3.188 0.993 ( 0.196 0.000 6.452) 6.455 1.016 ( 1.008 0.000 -3.274) 3.426 1.026 ( -1.167 0.000 1.746) 2.100 1.058 ( 2.943 0.000 -2.769) 4.040 1.064 ( -2.352 0.000 1.218) 2.649 1.182 ( 1.981 0.000 -6.954) 7.230 1.198 ( -6.102 0.000 -0.478) 6.121 1.205 ( 0.990 0.000 0.341) 1.047 1.231 ( 3.573 0.000 -2.057) 4.123 1.353 ( -1.696 0.000 1.278) 2.123 1.385 ( 6.615 0.000 4.382) 7.935 1.404 ( -4.850 0.000 0.924) 4.937 1.442 ( -1.176 0.000 -6.692) 6.794 1.489 ( -7.351 0.000 3.534) 8.157 1.557 ( 2.874 0.000 0.415) 2.904 1.636 ( -2.095 0.000 -1.063) 2.350 1.651 ( -0.900 0.000 -2.914) 3.050 1.660 ( -0.241 0.000 1.647) 1.664 1.720 ( -1.366 0.000 1.322) 1.901 1.769 ( 1.467 0.000 -0.123) 1.472 1.795 ( 3.438 0.000 0.702) 3.509 1.841 ( 2.542 0.000 -0.861) 2.684 1.842 ( 1.530 0.000 0.132) 1.536 1.881 ( -3.654 0.000 -3.584) 5.118 1.942 ( 5.246 0.000 0.786) 5.305 1.989 ( -0.832 0.000 8.399) 8.440 2.019 ( 5.839 0.000 0.335) 5.849 2.066 ( 0.854 0.000 4.913) 4.987 2.089 ( 5.551 0.000 3.048) 6.333 2.169 ( 7.532 0.000 1.118) 7.615 2.190 ( 3.534 0.000 0.949) 3.659 2.257 ( 2.275 0.000 2.890) 3.678 2.310 ( 3.951 0.000 -15.158) 15.664 2.411 ( -0.267 0.000 -1.715) 1.735 2.467 ( -2.082 0.000 -0.375) 2.116 2.492 ( -0.597 0.000 6.905) 6.930 2.605 ( -2.336 0.000 -3.763) 4.429 2.618 ( 1.598 0.000 -2.470) 2.942 2.630 ( -4.598 0.000 0.884) 4.682 2.760 ( -4.313 0.000 4.412) 6.169 2.808 ( 0.017 0.000 2.429) 2.429 2.981 ( 0.831 0.000 -0.540) 0.991 3.004 ( 3.841 0.000 -1.304) 4.057 3.044 ( 1.794 0.000 -1.248) 2.185 3.055 ( 4.091 0.000 -1.911) 4.516 3.096 ( 2.435 0.000 -2.848) 3.747 3.127 ( 1.011 0.000 -5.032) 5.132 3.146 ( 3.039 0.000 0.290) 3.053 3.149 ( 1.444 0.000 3.285) 3.588 3.294 ( 3.337 0.000 -1.281) 3.575 3.332 ( 0.094 0.000 -2.822) 2.824 3.446 ( -0.615 0.000 0.222) 0.654 3.459 ( -2.020 0.000 -1.299) 2.401 3.492 ( -0.565 0.000 3.121) 3.172 3.503 ( -0.145 0.000 0.267) 0.304 3.506 ( -2.404 0.000 -1.588) 2.881 3.512 ( -0.091 0.000 -3.034) 3.036 3.532 ( -1.470 0.000 1.779) 2.308 3.567 ( 3.340 0.000 -1.843) 3.815 3.590 ( 0.052 0.000 -1.941) 1.941 3.746 ( -3.370 0.000 -1.685) 3.768 3.839 ( -4.578 0.000 1.099) 4.708 4.039 ( -5.276 0.000 0.910) 5.354 4.047 ( -5.457 0.000 1.974) 5.803 4.340 ( -9.315 0.000 -4.055) 10.160 ======================= Grid point 44 (19/32) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.715 ( 3.132 0.000 6.204) 6.950 0.764 ( 7.516 0.000 3.099) 8.130 0.868 ( -0.862 0.000 3.765) 3.863 0.885 ( 2.048 0.000 1.030) 2.293 0.893 ( 3.332 0.000 0.755) 3.416 0.919 ( -1.403 0.000 0.754) 1.592 0.967 ( 0.859 0.000 2.048) 2.221 0.987 ( -0.948 0.000 4.788) 4.880 1.013 ( -1.287 0.000 0.874) 1.556 1.038 ( 1.112 0.000 -1.028) 1.514 1.064 ( -4.438 0.000 -1.122) 4.577 1.076 ( 6.003 0.000 1.796) 6.266 1.139 ( 2.206 0.000 -3.584) 4.208 1.168 ( -3.639 0.000 -5.204) 6.350 1.227 ( 1.319 0.000 1.181) 1.770 1.240 ( -2.748 0.000 1.509) 3.135 1.257 ( -6.934 0.000 -0.436) 6.947 1.357 ( 1.339 0.000 -1.017) 1.681 1.399 ( 2.356 0.000 -2.592) 3.502 1.405 ( -2.920 0.000 -6.759) 7.363 1.479 ( -2.071 0.000 -6.507) 6.829 1.492 ( -8.772 0.000 -0.121) 8.772 1.553 ( -6.865 0.000 -4.440) 8.175 1.599 ( -2.614 0.000 -0.267) 2.628 1.708 ( 11.799 0.000 6.478) 13.461 1.765 ( 4.027 0.000 0.812) 4.108 1.860 ( 2.363 0.000 -2.380) 3.354 1.877 ( -0.177 0.000 -0.953) 0.969 1.882 ( 2.463 0.000 -1.478) 2.872 1.892 ( 6.361 0.000 2.791) 6.946 1.963 ( 0.193 0.000 7.850) 7.852 1.967 ( 8.250 0.000 -2.088) 8.510 2.079 ( 4.646 0.000 3.735) 5.961 2.102 ( 2.653 0.000 -0.685) 2.740 2.164 ( 0.092 0.000 -2.185) 2.187 2.174 ( 5.460 0.000 2.232) 5.898 2.244 ( 2.145 0.000 2.669) 3.424 2.278 ( 5.155 0.000 3.078) 6.003 2.304 ( -0.915 0.000 0.965) 1.329 2.370 ( 0.330 0.000 -3.026) 3.044 2.423 ( 0.242 0.000 -0.268) 0.361 2.452 ( 5.245 0.000 -6.951) 8.708 2.495 ( 1.412 0.000 3.361) 3.645 2.518 ( -5.386 0.000 2.884) 6.109 2.587 ( 0.837 0.000 2.312) 2.459 2.632 ( -1.168 0.000 0.256) 1.196 2.683 ( -2.486 0.000 2.282) 3.374 2.764 ( -4.485 0.000 -3.300) 5.568 3.019 ( 2.822 0.000 1.834) 3.366 3.053 ( 1.248 0.000 -0.322) 1.289 3.082 ( 1.685 0.000 -0.798) 1.865 3.115 ( 1.160 0.000 0.404) 1.228 3.138 ( 0.394 0.000 2.597) 2.627 3.140 ( -0.070 0.000 0.231) 0.241 3.178 ( -0.771 0.000 -0.966) 1.237 3.178 ( 0.445 0.000 -0.963) 1.061 3.340 ( 1.141 0.000 -2.300) 2.567 3.368 ( 2.969 0.000 -1.372) 3.271 3.415 ( -1.716 0.000 -1.380) 2.202 3.424 ( -1.578 0.000 -0.731) 1.740 3.452 ( -1.566 0.000 -0.331) 1.601 3.472 ( -0.446 0.000 2.257) 2.301 3.498 ( -1.176 0.000 -2.186) 2.482 3.499 ( -1.170 0.000 -0.099) 1.174 3.554 ( 4.530 0.000 -0.451) 4.553 3.622 ( 3.640 0.000 -1.447) 3.917 3.658 ( -0.980 0.000 -2.777) 2.945 3.699 ( 4.741 0.000 -2.130) 5.198 3.728 ( -4.208 0.000 -0.082) 4.209 3.886 ( -8.785 0.000 5.918) 10.593 3.902 ( -7.369 0.000 -3.959) 8.365 4.114 ( -11.034 0.000 -2.637) 11.345 ======================= Grid point 45 (20/32) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.790 ( -4.183 0.000 5.199) 6.673 0.790 ( 4.183 0.000 5.199) 6.673 0.913 ( -5.030 0.000 1.018) 5.132 0.913 ( 5.030 0.000 1.018) 5.132 0.927 ( -0.824 0.000 -1.295) 1.534 0.927 ( 0.824 0.000 -1.295) 1.534 0.945 ( -2.652 0.000 0.724) 2.749 0.945 ( 2.652 0.000 0.724) 2.749 1.057 ( -5.193 0.000 -1.281) 5.349 1.057 ( 5.193 0.000 -1.281) 5.349 1.058 ( -1.770 0.000 -1.717) 2.466 1.058 ( 1.770 0.000 -1.717) 2.466 1.111 ( -2.411 0.000 3.530) 4.274 1.111 ( 2.411 0.000 3.530) 4.274 1.229 ( -5.572 0.000 0.855) 5.637 1.229 ( 5.572 0.000 0.855) 5.637 1.334 ( -6.764 0.000 -5.274) 8.577 1.334 ( 6.764 0.000 -5.274) 8.577 1.340 ( -2.931 0.000 -0.754) 3.026 1.340 ( 2.931 0.000 -0.754) 3.026 1.436 ( -4.346 0.000 -4.185) 6.033 1.436 ( 4.346 0.000 -4.185) 6.033 1.517 ( -4.478 0.000 -3.432) 5.642 1.517 ( 4.478 0.000 -3.432) 5.642 1.837 ( -2.713 0.000 0.275) 2.727 1.837 ( 2.713 0.000 0.275) 2.727 1.897 ( -1.044 0.000 -1.999) 2.255 1.897 ( 1.044 0.000 -1.999) 2.255 1.972 ( -1.081 0.000 3.763) 3.915 1.972 ( 1.081 0.000 3.763) 3.915 1.987 ( -10.783 0.000 3.115) 11.224 1.987 ( 10.783 0.000 3.115) 11.224 2.128 ( -0.762 0.000 1.015) 1.269 2.128 ( 0.762 0.000 1.015) 1.269 2.155 ( -6.923 0.000 -1.069) 7.005 2.155 ( 6.923 0.000 -1.069) 7.005 2.313 ( -0.729 0.000 0.143) 0.743 2.313 ( 0.729 0.000 0.143) 0.743 2.366 ( -1.345 0.000 0.388) 1.400 2.366 ( 1.345 0.000 0.388) 1.400 2.428 ( -1.761 0.000 2.799) 3.307 2.428 ( 1.761 0.000 2.799) 3.307 2.545 ( -4.860 0.000 3.449) 5.959 2.545 ( 4.860 0.000 3.449) 5.959 2.627 ( -7.308 0.000 -6.329) 9.668 2.627 ( 7.308 0.000 -6.329) 9.668 2.636 ( -2.736 0.000 2.942) 4.017 2.636 ( 2.736 0.000 2.942) 4.017 3.088 ( -2.820 0.000 3.007) 4.122 3.088 ( 2.820 0.000 3.007) 4.122 3.092 ( -2.303 0.000 0.918) 2.479 3.092 ( 2.303 0.000 0.918) 2.479 3.137 ( -1.982 0.000 -0.687) 2.097 3.137 ( 1.982 0.000 -0.687) 2.097 3.155 ( -1.518 0.000 0.853) 1.741 3.155 ( 1.518 0.000 0.853) 1.741 3.381 ( -2.260 0.000 -2.018) 3.030 3.381 ( 2.260 0.000 -2.018) 3.030 3.399 ( -0.261 0.000 -2.849) 2.861 3.399 ( 0.261 0.000 -2.849) 2.861 3.463 ( -1.954 0.000 -0.720) 2.082 3.463 ( 1.954 0.000 -0.720) 2.082 3.477 ( -0.751 0.000 0.464) 0.883 3.477 ( 0.751 0.000 0.464) 0.883 3.645 ( -1.598 0.000 0.238) 1.616 3.645 ( 1.598 0.000 0.238) 1.616 3.692 ( -7.291 0.000 1.065) 7.368 3.692 ( 7.291 0.000 1.065) 7.368 3.748 ( -6.018 0.000 -0.928) 6.089 3.748 ( 6.018 0.000 -0.928) 6.089 3.888 ( -9.984 0.000 -3.886) 10.714 3.888 ( 9.984 0.000 -3.886) 10.714 ======================= Grid point 49 (21/32) ======================= q-point: ( 0.00 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.578 ( 0.000 2.756 9.994) 10.367 0.595 ( 0.000 -0.341 12.110) 12.115 0.717 ( 0.000 -4.242 7.366) 8.500 0.743 ( 0.000 -4.629 6.726) 8.165 0.865 ( 0.000 0.507 -1.846) 1.915 0.878 ( 0.000 -0.054 0.901) 0.903 1.005 ( 0.000 0.989 1.204) 1.558 1.012 ( 0.000 1.854 -1.203) 2.210 1.021 ( 0.000 0.394 -3.732) 3.753 1.043 ( 0.000 -1.554 0.926) 1.809 1.067 ( 0.000 3.667 1.737) 4.058 1.130 ( 0.000 -2.146 -0.897) 2.326 1.177 ( 0.000 5.418 -2.022) 5.783 1.228 ( 0.000 5.991 -5.195) 7.930 1.245 ( 0.000 4.814 6.505) 8.092 1.282 ( 0.000 -0.948 -5.316) 5.400 1.349 ( 0.000 2.578 5.152) 5.761 1.352 ( 0.000 -1.414 -6.388) 6.543 1.377 ( 0.000 -5.408 3.764) 6.590 1.463 ( 0.000 0.219 -0.235) 0.321 1.514 ( 0.000 -6.708 5.399) 8.611 1.553 ( 0.000 0.621 6.062) 6.093 1.569 ( 0.000 -1.545 -0.371) 1.589 1.609 ( 0.000 -1.655 3.624) 3.984 1.678 ( 0.000 0.889 -0.747) 1.161 1.698 ( 0.000 -1.308 -0.662) 1.466 1.774 ( 0.000 1.322 -3.019) 3.296 1.812 ( 0.000 -1.624 1.246) 2.047 1.850 ( 0.000 1.838 0.615) 1.939 1.866 ( 0.000 1.826 -3.663) 4.092 1.904 ( 0.000 -1.223 1.759) 2.142 1.926 ( 0.000 -1.741 4.514) 4.838 1.962 ( 0.000 0.367 1.309) 1.360 1.972 ( 0.000 -0.151 0.246) 0.288 2.022 ( 0.000 0.632 3.608) 3.663 2.023 ( 0.000 1.283 0.155) 1.292 2.099 ( 0.000 1.556 3.011) 3.389 2.132 ( 0.000 -1.457 -0.655) 1.597 2.228 ( 0.000 0.801 0.904) 1.208 2.259 ( 0.000 -1.076 -9.376) 9.437 2.361 ( 0.000 -1.183 -2.327) 2.610 2.418 ( 0.000 -5.069 -0.481) 5.091 2.527 ( 0.000 2.311 -1.000) 2.518 2.571 ( 0.000 -1.431 -1.244) 1.896 2.675 ( 0.000 2.313 1.358) 2.682 2.740 ( 0.000 -3.148 3.124) 4.435 2.772 ( 0.000 5.329 -1.958) 5.677 2.855 ( 0.000 -1.090 1.523) 1.872 2.978 ( 0.000 -0.079 -0.472) 0.479 2.980 ( 0.000 -0.182 -1.810) 1.819 2.998 ( 0.000 3.491 0.178) 3.495 3.017 ( 0.000 -0.281 -3.721) 3.731 3.023 ( 0.000 -0.954 -1.298) 1.611 3.071 ( 0.000 -2.241 2.139) 3.098 3.140 ( 0.000 0.858 0.079) 0.861 3.143 ( 0.000 0.543 -1.162) 1.283 3.295 ( 0.000 3.692 -1.262) 3.902 3.402 ( 0.000 -4.908 0.025) 4.908 3.408 ( 0.000 4.483 -3.078) 5.438 3.473 ( 0.000 -0.601 -1.195) 1.337 3.479 ( 0.000 -1.081 1.159) 1.585 3.484 ( 0.000 -0.472 -0.085) 0.479 3.532 ( 0.000 0.523 0.255) 0.582 3.538 ( 0.000 0.183 -1.177) 1.191 3.548 ( 0.000 0.538 0.667) 0.856 3.571 ( 0.000 -0.342 -1.607) 1.643 3.595 ( 0.000 3.312 -4.386) 5.496 3.719 ( 0.000 -5.957 -5.865) 8.360 3.926 ( 0.000 4.544 6.968) 8.319 4.044 ( 0.000 -4.984 9.301) 10.553 4.209 ( 0.000 7.470 -5.784) 9.447 4.372 ( 0.000 -6.456 -5.750) 8.646 ======================= Grid point 50 (22/32) ======================= q-point: ( 0.17 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.637 ( 4.333 1.366 9.344) 10.390 0.659 ( 5.397 0.702 8.726) 10.284 0.751 ( 3.181 -2.927 6.647) 7.929 0.788 ( 3.470 -3.932 4.629) 6.995 0.869 ( 0.376 0.671 -1.132) 1.369 0.886 ( 0.574 -0.511 0.321) 0.833 0.994 ( -1.279 1.143 0.134) 1.721 1.004 ( -0.511 -0.183 0.993) 1.131 1.019 ( 0.175 1.042 1.052) 1.491 1.041 ( -0.194 -0.738 1.480) 1.665 1.073 ( 0.337 3.007 1.256) 3.276 1.140 ( 0.358 -3.102 0.557) 3.172 1.180 ( -0.179 6.125 -1.018) 6.211 1.211 ( -4.830 0.904 -3.893) 6.269 1.223 ( 0.645 1.414 -5.093) 5.325 1.281 ( 1.813 2.808 -1.123) 3.526 1.322 ( -2.986 -3.159 2.791) 5.166 1.374 ( -0.548 0.433 -4.549) 4.602 1.424 ( 4.042 1.772 0.464) 4.438 1.441 ( -1.805 -0.611 0.390) 1.945 1.491 ( -1.453 0.811 1.837) 2.479 1.577 ( 1.543 0.493 1.466) 2.185 1.590 ( 0.303 -3.827 -1.471) 4.111 1.618 ( 2.097 -2.619 6.540) 7.350 1.675 ( -2.543 1.161 -2.933) 4.052 1.714 ( -1.971 -2.345 -3.486) 4.641 1.736 ( 0.763 1.891 2.349) 3.111 1.786 ( 0.283 -1.796 2.359) 2.978 1.834 ( 0.527 1.182 1.068) 1.678 1.870 ( 1.488 0.378 -1.379) 2.064 1.892 ( 0.310 0.649 -1.532) 1.693 1.928 ( 3.667 -1.996 0.433) 4.197 1.959 ( 1.532 0.523 2.119) 2.667 2.003 ( 2.518 -2.198 1.915) 3.852 2.073 ( 2.668 0.796 3.326) 4.338 2.088 ( 3.498 -0.451 1.644) 3.891 2.179 ( 4.816 0.971 1.720) 5.205 2.196 ( 4.858 -0.098 2.132) 5.306 2.258 ( 2.430 0.958 0.552) 2.670 2.305 ( 3.102 -2.049 -4.352) 5.724 2.373 ( 1.859 0.224 -5.741) 6.039 2.431 ( 1.168 -3.751 -0.589) 3.972 2.501 ( -2.316 2.409 -1.304) 3.586 2.561 ( -1.282 -2.710 -1.202) 3.230 2.663 ( -0.321 3.562 1.798) 4.003 2.710 ( -4.329 2.984 0.787) 5.316 2.742 ( -0.832 -0.652 0.871) 1.370 2.802 ( -3.678 -1.795 1.119) 4.243 2.989 ( 1.585 0.591 -0.807) 1.874 3.002 ( 2.021 -0.133 -0.898) 2.216 3.033 ( 1.736 -0.016 0.114) 1.740 3.049 ( 2.656 -0.558 -0.891) 2.857 3.079 ( 3.510 0.316 -1.511) 3.834 3.101 ( 2.535 -1.459 1.757) 3.412 3.165 ( 1.541 1.604 -0.285) 2.243 3.189 ( 3.154 0.192 0.060) 3.161 3.321 ( 2.263 3.045 -1.606) 4.120 3.386 ( -0.829 1.054 -1.882) 2.311 3.427 ( 0.758 -0.550 -1.414) 1.696 3.461 ( -1.264 -0.713 -1.620) 2.174 3.473 ( -0.338 -0.121 1.991) 2.023 3.483 ( -0.219 -0.676 -0.217) 0.743 3.524 ( -0.452 0.677 -1.015) 1.301 3.537 ( -0.960 1.146 -0.218) 1.511 3.543 ( -0.810 0.915 -2.155) 2.477 3.557 ( 0.692 -0.303 -1.968) 2.108 3.582 ( -0.234 0.568 -2.955) 3.018 3.679 ( -3.252 -5.621 -5.402) 8.447 3.875 ( -4.476 4.350 6.519) 9.025 3.986 ( -5.174 -4.636 8.650) 11.094 4.140 ( -6.077 6.611 -5.322) 10.438 4.278 ( -7.982 -5.142 -4.350) 10.444 ======================= Grid point 51 (23/32) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.735 ( 4.092 1.672 6.693) 8.021 0.775 ( 4.825 -0.411 3.560) 6.010 0.833 ( 3.543 -1.678 3.358) 5.162 0.859 ( 2.024 -1.922 1.029) 2.975 0.880 ( -0.930 0.401 2.649) 2.836 0.895 ( 2.114 -0.542 0.044) 2.183 0.966 ( -0.643 0.113 1.447) 1.588 0.991 ( 0.252 -1.528 1.063) 1.878 1.016 ( -0.998 2.518 3.651) 4.546 1.048 ( 1.609 0.062 2.927) 3.341 1.078 ( 1.039 0.956 1.011) 1.736 1.132 ( -0.367 -2.092 2.330) 3.153 1.147 ( -1.186 2.628 -2.202) 3.628 1.181 ( -1.345 2.792 -2.744) 4.140 1.235 ( -3.163 -0.696 -1.734) 3.674 1.277 ( 0.081 -3.398 1.273) 3.630 1.287 ( -0.493 4.608 -5.360) 7.086 1.310 ( -2.714 1.632 -3.267) 4.550 1.372 ( -2.381 -0.164 -3.571) 4.295 1.425 ( 0.275 -2.038 -4.465) 4.916 1.455 ( -5.458 0.713 -0.938) 5.583 1.504 ( -7.225 -1.908 -3.032) 8.064 1.544 ( -4.736 1.161 -6.224) 7.906 1.581 ( -2.924 -1.799 -5.127) 6.170 1.748 ( 10.247 3.563 5.678) 12.244 1.799 ( 5.412 2.409 3.802) 7.039 1.842 ( 5.566 -1.862 -0.105) 5.871 1.845 ( 4.356 -2.298 -1.276) 5.088 1.870 ( 1.501 -0.313 -0.855) 1.756 1.890 ( 3.821 -1.741 5.099) 6.605 1.965 ( 1.240 2.230 -0.217) 2.561 1.995 ( 4.489 2.110 1.435) 5.164 2.038 ( 1.109 -3.910 -1.022) 4.191 2.055 ( 4.756 -2.345 2.544) 5.881 2.173 ( 5.347 -0.098 0.555) 5.377 2.187 ( 3.748 -1.988 2.483) 4.916 2.194 ( 0.647 1.819 1.918) 2.722 2.248 ( -0.134 -3.097 2.142) 3.768 2.343 ( 3.998 2.628 2.484) 5.391 2.376 ( 3.328 -0.576 -2.398) 4.142 2.397 ( -2.540 0.358 -0.937) 2.730 2.446 ( 0.438 -2.924 0.309) 2.973 2.496 ( 4.322 2.857 -4.479) 6.849 2.545 ( -0.594 -0.596 1.631) 1.835 2.605 ( -3.417 1.755 1.052) 3.983 2.641 ( -3.949 -0.231 3.391) 5.210 2.692 ( -1.946 1.687 -0.897) 2.727 2.744 ( -2.975 -1.951 -2.154) 4.159 3.032 ( 2.620 0.966 1.782) 3.313 3.050 ( 2.222 -0.400 0.548) 2.323 3.081 ( 2.439 0.171 0.521) 2.500 3.101 ( 1.693 -1.068 1.476) 2.487 3.127 ( 1.082 0.751 0.205) 1.333 3.149 ( 1.057 -0.857 -0.328) 1.400 3.179 ( -0.545 1.967 0.815) 2.198 3.212 ( -1.253 -0.202 0.014) 1.270 3.364 ( 1.018 0.941 -1.420) 1.984 3.378 ( 0.769 1.112 -1.618) 2.109 3.425 ( -1.498 0.554 -1.908) 2.488 3.429 ( -1.164 0.768 -1.453) 2.013 3.453 ( -1.504 0.457 -0.307) 1.602 3.466 ( -0.424 -0.420 0.224) 0.638 3.494 ( -1.774 -0.224 -2.056) 2.725 3.506 ( -1.888 0.238 -1.584) 2.476 3.563 ( 2.915 0.475 0.731) 3.042 3.600 ( 0.289 -3.421 -1.224) 3.644 3.625 ( 4.730 0.770 -3.662) 6.031 3.673 ( 6.099 -2.528 -4.733) 8.123 3.758 ( -5.624 3.471 4.990) 8.281 3.844 ( -7.485 -3.529 6.846) 10.740 3.977 ( -8.643 5.024 -4.670) 11.034 4.075 ( -10.271 -3.391 -3.395) 11.336 ======================= Grid point 52 (24/32) ======================= q-point: (-0.50 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.805 ( -2.979 1.188 4.789) 5.764 0.805 ( 2.979 1.188 4.789) 5.764 0.849 ( -2.011 -3.011 2.270) 4.273 0.849 ( 2.011 -3.011 2.270) 4.273 0.936 ( -2.861 1.223 0.357) 3.132 0.936 ( 2.861 1.223 0.357) 3.132 0.956 ( -1.396 -0.550 -0.919) 1.759 0.956 ( 1.396 -0.550 -0.919) 1.759 1.080 ( -5.636 2.826 0.663) 6.340 1.080 ( 5.636 2.826 0.663) 6.340 1.106 ( -1.585 1.430 0.745) 2.261 1.106 ( 1.585 1.430 0.745) 2.261 1.148 ( -2.449 1.142 0.826) 2.825 1.148 ( 2.449 1.142 0.826) 2.825 1.181 ( -5.349 -2.946 1.037) 6.194 1.181 ( 5.349 -2.946 1.037) 6.194 1.302 ( -3.189 1.197 -0.787) 3.496 1.302 ( 3.189 1.197 -0.787) 3.496 1.376 ( -3.729 -3.151 -3.370) 5.932 1.376 ( 3.729 -3.151 -3.370) 5.932 1.433 ( -4.882 3.402 -6.652) 8.926 1.433 ( 4.882 3.402 -6.652) 8.926 1.501 ( -4.308 -2.039 -6.414) 7.991 1.501 ( 4.308 -2.039 -6.414) 7.991 1.853 ( -1.567 1.347 0.349) 2.095 1.853 ( 1.567 1.347 0.349) 2.095 1.886 ( -0.615 -1.154 -1.573) 2.045 1.886 ( 0.615 -1.154 -1.573) 2.045 1.959 ( -2.502 1.159 2.913) 4.011 1.959 ( 2.502 1.159 2.913) 4.011 2.012 ( -4.533 -2.162 4.158) 6.520 2.012 ( 4.533 -2.162 4.158) 6.520 2.093 ( -4.484 1.548 -0.420) 4.762 2.093 ( 4.484 1.548 -0.420) 4.762 2.153 ( -4.854 -2.071 -0.321) 5.287 2.153 ( 4.854 -2.071 -0.321) 5.287 2.312 ( -3.338 1.076 1.737) 3.913 2.312 ( 3.338 1.076 1.737) 3.913 2.350 ( -3.027 -1.455 1.308) 3.604 2.350 ( 3.027 -1.455 1.308) 3.604 2.456 ( -4.156 1.625 2.790) 5.263 2.456 ( 4.156 1.625 2.790) 5.263 2.501 ( -5.463 -2.670 4.101) 7.335 2.501 ( 5.463 -2.670 4.101) 7.335 2.635 ( -4.609 1.072 -4.395) 6.458 2.635 ( 4.609 1.072 -4.395) 6.458 2.651 ( -2.094 -0.007 -1.188) 2.408 2.651 ( 2.094 -0.007 -1.188) 2.408 3.092 ( -2.109 0.362 2.263) 3.114 3.092 ( 2.109 0.362 2.263) 3.114 3.096 ( -1.785 0.068 1.576) 2.382 3.096 ( 1.785 0.068 1.576) 2.382 3.154 ( -1.897 1.212 -0.423) 2.290 3.154 ( 1.897 1.212 -0.423) 2.290 3.166 ( -1.794 0.351 -0.025) 1.828 3.166 ( 1.794 0.351 -0.025) 1.828 3.384 ( -1.358 0.853 -1.368) 2.107 3.384 ( 1.358 0.853 -1.368) 2.107 3.408 ( -1.123 -0.258 -1.947) 2.263 3.408 ( 1.123 -0.258 -1.947) 2.263 3.451 ( -1.463 -0.042 -1.105) 1.834 3.451 ( 1.463 -0.042 -1.105) 1.834 3.473 ( -0.836 -1.021 -0.683) 1.486 3.473 ( 0.836 -1.021 -0.683) 1.486 3.631 ( -3.506 0.797 1.839) 4.039 3.631 ( 3.506 0.797 1.839) 4.039 3.676 ( -5.371 -2.225 3.176) 6.625 3.676 ( 5.371 -2.225 3.176) 6.625 3.794 ( -7.860 3.408 -3.535) 9.268 3.794 ( 7.860 3.408 -3.535) 9.268 3.862 ( -9.462 -2.336 -3.897) 10.496 3.862 ( 9.462 -2.336 -3.897) 10.496 ======================= Grid point 63 (25/32) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.751 ( 0.000 0.000 -8.493) 8.493 0.751 ( 0.000 0.000 8.493) 8.493 0.853 ( 0.000 0.000 -5.505) 5.505 0.853 ( 0.000 0.000 5.505) 5.505 0.892 ( 0.000 0.000 -5.304) 5.304 0.892 ( 0.000 0.000 5.304) 5.304 0.918 ( 0.000 0.000 -5.352) 5.352 0.918 ( 0.000 0.000 5.352) 5.352 1.024 ( 0.000 0.000 -3.673) 3.673 1.024 ( 0.000 0.000 3.673) 3.673 1.090 ( 0.000 0.000 -2.634) 2.634 1.090 ( 0.000 0.000 2.634) 2.634 1.091 ( 0.000 0.000 -3.531) 3.531 1.091 ( 0.000 0.000 3.531) 3.531 1.213 ( 0.000 0.000 -3.664) 3.664 1.213 ( 0.000 0.000 3.664) 3.664 1.300 ( 0.000 0.000 -2.730) 2.730 1.300 ( 0.000 0.000 2.730) 2.730 1.534 ( 0.000 0.000 -3.981) 3.981 1.534 ( 0.000 0.000 3.981) 3.981 1.637 ( 0.000 0.000 -8.353) 8.353 1.637 ( 0.000 0.000 8.353) 8.353 1.647 ( 0.000 0.000 -0.866) 0.866 1.647 ( 0.000 0.000 0.866) 0.866 1.718 ( 0.000 0.000 -1.856) 1.856 1.718 ( 0.000 0.000 1.856) 1.856 1.795 ( 0.000 0.000 -4.410) 4.410 1.795 ( 0.000 0.000 4.410) 4.410 1.838 ( 0.000 0.000 -16.818) 16.818 1.838 ( 0.000 0.000 16.818) 16.818 1.883 ( 0.000 0.000 -3.691) 3.691 1.883 ( 0.000 0.000 3.691) 3.691 1.937 ( 0.000 0.000 -1.775) 1.775 1.937 ( 0.000 0.000 1.775) 1.775 2.044 ( 0.000 0.000 -2.060) 2.060 2.044 ( 0.000 0.000 2.060) 2.060 2.141 ( 0.000 0.000 -1.839) 1.839 2.141 ( 0.000 0.000 1.839) 1.839 2.208 ( 0.000 0.000 -5.392) 5.392 2.208 ( 0.000 0.000 5.392) 5.392 2.441 ( 0.000 0.000 -3.936) 3.936 2.441 ( 0.000 0.000 3.936) 3.936 2.550 ( 0.000 0.000 -1.164) 1.164 2.550 ( 0.000 0.000 1.164) 1.164 2.645 ( 0.000 0.000 -3.709) 3.709 2.645 ( 0.000 0.000 3.709) 3.709 2.863 ( 0.000 0.000 -1.346) 1.346 2.863 ( 0.000 0.000 1.346) 1.346 2.955 ( 0.000 0.000 -0.811) 0.811 2.955 ( 0.000 0.000 0.811) 0.811 2.988 ( 0.000 0.000 -2.424) 2.424 2.988 ( 0.000 0.000 2.424) 2.424 3.035 ( 0.000 0.000 -3.208) 3.208 3.035 ( 0.000 0.000 3.208) 3.208 3.121 ( 0.000 0.000 -1.236) 1.236 3.121 ( 0.000 0.000 1.236) 1.236 3.263 ( 0.000 0.000 -2.740) 2.740 3.263 ( 0.000 0.000 2.740) 2.740 3.456 ( 0.000 0.000 -0.659) 0.659 3.456 ( 0.000 0.000 0.659) 0.659 3.486 ( 0.000 0.000 -0.536) 0.536 3.486 ( 0.000 0.000 0.536) 0.536 3.508 ( 0.000 0.000 -1.951) 1.951 3.508 ( 0.000 0.000 1.951) 1.951 3.567 ( 0.000 0.000 -0.833) 0.833 3.567 ( 0.000 0.000 0.833) 0.833 3.683 ( 0.000 0.000 -6.930) 6.930 3.683 ( 0.000 0.000 6.930) 6.930 3.974 ( 0.000 0.000 -5.717) 5.717 3.974 ( 0.000 0.000 5.717) 5.717 4.295 ( 0.000 0.000 -8.745) 8.745 4.295 ( 0.000 0.000 8.745) 8.745 ======================= Grid point 65 (26/32) ======================= q-point: ( 0.17 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.757 ( 0.434 0.000 -3.526) 3.553 0.757 ( 0.434 0.000 3.526) 3.553 0.871 ( 0.696 0.000 -0.392) 0.798 0.871 ( 0.696 0.000 0.392) 0.798 0.898 ( 2.322 0.000 -5.431) 5.907 0.898 ( 2.322 0.000 5.431) 5.907 0.963 ( 2.559 0.000 -4.612) 5.274 0.963 ( 2.559 0.000 4.612) 5.274 1.038 ( 1.075 0.000 -2.566) 2.782 1.038 ( 1.075 0.000 2.566) 2.782 1.096 ( 0.236 0.000 -1.022) 1.049 1.096 ( 0.236 0.000 1.022) 1.049 1.110 ( 0.571 0.000 -4.446) 4.483 1.110 ( 0.571 0.000 4.446) 4.483 1.214 ( -0.172 0.000 -2.802) 2.807 1.214 ( -0.172 0.000 2.802) 2.807 1.293 ( 0.471 0.000 -0.767) 0.900 1.293 ( 0.471 0.000 0.767) 0.900 1.468 ( -7.570 0.000 -1.761) 7.772 1.468 ( -7.570 0.000 1.761) 7.772 1.556 ( -3.453 0.000 -6.482) 7.344 1.556 ( -3.453 0.000 6.482) 7.344 1.633 ( -3.485 0.000 -1.250) 3.702 1.633 ( -3.485 0.000 1.250) 3.702 1.749 ( 2.694 0.000 -1.178) 2.941 1.749 ( 2.694 0.000 1.178) 2.941 1.806 ( 2.043 0.000 -1.930) 2.810 1.806 ( 2.043 0.000 1.930) 2.810 1.835 ( -1.200 0.000 -1.721) 2.099 1.835 ( -1.200 0.000 1.721) 2.099 1.867 ( 3.880 0.000 -10.347) 11.051 1.867 ( 3.880 0.000 10.347) 11.051 2.010 ( 6.475 0.000 -1.068) 6.563 2.010 ( 6.475 0.000 1.068) 6.563 2.144 ( 4.024 0.000 -2.064) 4.522 2.144 ( 4.024 0.000 2.064) 4.522 2.201 ( 2.912 0.000 -7.510) 8.055 2.201 ( 2.912 0.000 7.510) 8.055 2.213 ( 3.179 0.000 -0.262) 3.190 2.213 ( 3.179 0.000 0.262) 3.190 2.415 ( -2.448 0.000 -2.929) 3.817 2.415 ( -2.448 0.000 2.929) 3.817 2.555 ( 1.311 0.000 -0.015) 1.312 2.555 ( 1.311 0.000 0.015) 1.312 2.629 ( -1.125 0.000 -2.172) 2.446 2.629 ( -1.125 0.000 2.172) 2.446 2.817 ( -4.492 0.000 -1.259) 4.665 2.817 ( -4.492 0.000 1.259) 4.665 3.003 ( 1.710 0.000 -1.069) 2.016 3.003 ( 1.710 0.000 1.069) 2.016 3.022 ( 5.121 0.000 -0.671) 5.165 3.022 ( 5.121 0.000 0.671) 5.165 3.053 ( 2.150 0.000 -1.018) 2.378 3.053 ( 2.150 0.000 1.018) 2.378 3.179 ( 3.362 0.000 -1.458) 3.664 3.179 ( 3.362 0.000 1.458) 3.664 3.280 ( 1.634 0.000 -1.298) 2.087 3.280 ( 1.634 0.000 1.298) 2.087 3.445 ( -1.193 0.000 -0.247) 1.218 3.445 ( -1.193 0.000 0.247) 1.218 3.478 ( -0.251 0.000 -0.101) 0.271 3.478 ( -0.251 0.000 0.101) 0.271 3.500 ( -1.157 0.000 -1.436) 1.844 3.500 ( -1.157 0.000 1.436) 1.844 3.569 ( 0.846 0.000 -0.616) 1.047 3.569 ( 0.846 0.000 0.616) 1.047 3.644 ( -3.226 0.000 -6.537) 7.290 3.644 ( -3.226 0.000 6.537) 7.290 3.921 ( -4.658 0.000 -5.477) 7.190 3.921 ( -4.658 0.000 5.477) 7.190 4.216 ( -6.999 0.000 -7.658) 10.375 4.216 ( -6.999 0.000 7.658) 10.375 ======================= Grid point 67 (27/32) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.787 ( 2.892 0.000 -0.857) 3.016 0.787 ( 2.892 0.000 0.857) 3.016 0.895 ( 1.597 0.000 -0.045) 1.598 0.895 ( 1.597 0.000 0.045) 1.598 0.948 ( 1.422 0.000 -4.403) 4.627 0.948 ( 1.422 0.000 4.403) 4.627 0.977 ( -1.944 0.000 -2.255) 2.978 0.977 ( -1.944 0.000 2.255) 2.978 1.037 ( -2.851 0.000 -1.312) 3.138 1.037 ( -2.851 0.000 1.312) 3.138 1.068 ( -0.156 0.000 -2.437) 2.442 1.068 ( -0.156 0.000 2.437) 2.442 1.147 ( 2.893 0.000 -1.292) 3.168 1.147 ( 2.893 0.000 1.292) 3.168 1.232 ( 0.081 0.000 -1.953) 1.955 1.232 ( 0.081 0.000 1.953) 1.955 1.276 ( -2.356 0.000 -2.313) 3.302 1.276 ( -2.356 0.000 2.313) 3.302 1.340 ( -1.068 0.000 -0.985) 1.453 1.340 ( -1.068 0.000 0.985) 1.453 1.447 ( -5.781 0.000 -2.909) 6.472 1.447 ( -5.781 0.000 2.909) 6.472 1.543 ( -4.722 0.000 -2.604) 5.392 1.543 ( -4.722 0.000 2.604) 5.392 1.806 ( 2.608 0.000 -2.598) 3.681 1.806 ( 2.608 0.000 2.598) 3.681 1.858 ( 1.731 0.000 -0.577) 1.825 1.858 ( 1.731 0.000 0.577) 1.825 1.910 ( 6.163 0.000 -1.484) 6.339 1.910 ( 6.163 0.000 1.484) 6.339 1.989 ( 7.241 0.000 -8.593) 11.237 1.989 ( 7.241 0.000 8.593) 11.237 2.128 ( -0.565 0.000 -2.546) 2.608 2.128 ( -0.565 0.000 2.546) 2.608 2.156 ( 0.899 0.000 -5.378) 5.453 2.156 ( 0.899 0.000 5.378) 5.453 2.249 ( 5.342 0.000 -1.169) 5.468 2.249 ( 5.342 0.000 1.169) 5.468 2.351 ( 1.093 0.000 -4.057) 4.201 2.351 ( 1.093 0.000 4.057) 4.201 2.368 ( 3.539 0.000 -3.406) 4.912 2.368 ( 3.539 0.000 3.406) 4.912 2.579 ( -0.374 0.000 -1.764) 1.803 2.579 ( -0.374 0.000 1.764) 1.803 2.629 ( 0.996 0.000 -3.069) 3.227 2.629 ( 0.996 0.000 3.069) 3.227 2.693 ( -6.029 0.000 -0.692) 6.068 2.693 ( -6.029 0.000 0.692) 6.068 3.053 ( 2.800 0.000 -0.334) 2.820 3.053 ( 2.800 0.000 0.334) 2.820 3.095 ( 2.532 0.000 -2.538) 3.585 3.095 ( 2.532 0.000 2.538) 3.585 3.123 ( 1.803 0.000 -1.606) 2.414 3.123 ( 1.803 0.000 1.606) 2.414 3.206 ( -0.925 0.000 -0.132) 0.934 3.206 ( -0.925 0.000 0.132) 0.934 3.322 ( 1.788 0.000 -1.845) 2.569 3.322 ( 1.788 0.000 1.845) 2.569 3.405 ( -2.494 0.000 -0.550) 2.554 3.405 ( -2.494 0.000 0.550) 2.554 3.473 ( -0.704 0.000 -1.849) 1.978 3.473 ( -0.704 0.000 1.849) 1.978 3.479 ( 0.010 0.000 -0.721) 0.721 3.479 ( 0.010 0.000 0.721) 0.721 3.591 ( -0.216 0.000 -3.966) 3.972 3.591 ( -0.216 0.000 3.966) 3.972 3.633 ( 5.414 0.000 -1.707) 5.676 3.633 ( 5.414 0.000 1.707) 5.676 3.796 ( -6.434 0.000 -4.462) 7.830 3.796 ( -6.434 0.000 4.462) 7.830 4.025 ( -10.168 0.000 -5.845) 11.728 4.025 ( -10.168 0.000 5.845) 11.728 ======================= Grid point 69 (28/32) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.881 ( -5.362 0.000 -3.393) 6.345 0.881 ( 5.362 0.000 -3.393) 6.345 0.881 ( -5.362 0.000 3.393) 6.345 0.881 ( 5.362 0.000 3.393) 6.345 0.936 ( -2.027 0.000 -1.519) 2.533 0.936 ( 2.027 0.000 -1.519) 2.533 0.936 ( -2.027 0.000 1.519) 2.533 0.936 ( 2.027 0.000 1.519) 2.533 1.036 ( -1.758 0.000 -0.214) 1.771 1.036 ( -1.758 0.000 0.214) 1.771 1.036 ( 1.758 0.000 -0.214) 1.771 1.036 ( 1.758 0.000 0.214) 1.771 1.201 ( -1.894 0.000 -3.817) 4.261 1.201 ( 1.894 0.000 -3.817) 4.261 1.201 ( -1.894 0.000 3.817) 4.261 1.201 ( 1.894 0.000 3.817) 4.261 1.297 ( -3.655 0.000 -1.756) 4.055 1.297 ( 3.655 0.000 -1.756) 4.055 1.297 ( -3.655 0.000 1.756) 4.055 1.297 ( 3.655 0.000 1.756) 4.055 1.437 ( -4.610 0.000 -3.605) 5.852 1.437 ( 4.610 0.000 -3.605) 5.852 1.437 ( -4.610 0.000 3.605) 5.852 1.437 ( 4.610 0.000 3.605) 5.852 1.856 ( -1.766 0.000 -1.636) 2.407 1.856 ( 1.766 0.000 -1.636) 2.407 1.856 ( -1.766 0.000 1.636) 2.407 1.856 ( 1.766 0.000 1.636) 2.407 2.036 ( -5.281 0.000 -0.773) 5.337 2.036 ( -5.281 0.000 0.773) 5.337 2.036 ( 5.281 0.000 -0.773) 5.337 2.036 ( 5.281 0.000 0.773) 5.337 2.133 ( -4.862 0.000 -0.220) 4.867 2.133 ( -4.862 0.000 0.220) 4.867 2.133 ( 4.862 0.000 -0.220) 4.867 2.133 ( 4.862 0.000 0.220) 4.867 2.340 ( -2.039 0.000 -2.338) 3.103 2.340 ( 2.039 0.000 -2.338) 3.103 2.340 ( -2.039 0.000 2.338) 3.103 2.340 ( 2.039 0.000 2.338) 3.103 2.495 ( -6.764 0.000 -4.328) 8.030 2.495 ( 6.764 0.000 -4.328) 8.030 2.495 ( -6.764 0.000 4.328) 8.030 2.495 ( 6.764 0.000 4.328) 8.030 2.637 ( -2.028 0.000 -2.785) 3.446 2.637 ( 2.028 0.000 -2.785) 3.446 2.637 ( -2.028 0.000 2.785) 3.446 2.637 ( 2.028 0.000 2.785) 3.446 3.108 ( -2.127 0.000 -0.778) 2.265 3.108 ( 2.127 0.000 -0.778) 2.265 3.108 ( -2.127 0.000 0.778) 2.265 3.108 ( 2.127 0.000 0.778) 2.265 3.155 ( -3.212 0.000 -1.473) 3.533 3.155 ( 3.212 0.000 -1.473) 3.533 3.155 ( -3.212 0.000 1.473) 3.533 3.155 ( 3.212 0.000 1.473) 3.533 3.357 ( -1.774 0.000 -0.393) 1.817 3.357 ( -1.774 0.000 0.393) 1.817 3.357 ( 1.774 0.000 -0.393) 1.817 3.357 ( 1.774 0.000 0.393) 1.817 3.472 ( -0.374 0.000 -0.963) 1.033 3.472 ( 0.374 0.000 -0.963) 1.033 3.472 ( -0.374 0.000 0.963) 1.033 3.472 ( 0.374 0.000 0.963) 1.033 3.653 ( -5.153 0.000 -1.297) 5.313 3.653 ( -5.153 0.000 1.297) 5.313 3.653 ( 5.153 0.000 -1.297) 5.313 3.653 ( 5.153 0.000 1.297) 5.313 3.810 ( -9.317 0.000 -3.909) 10.104 3.810 ( 9.317 0.000 -3.909) 10.104 3.810 ( -9.317 0.000 3.909) 10.104 3.810 ( 9.317 0.000 3.909) 10.104 ======================= Grid point 77 (29/32) ======================= q-point: ( 0.00 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.755 ( 0.000 0.533 -6.665) 6.686 0.755 ( 0.000 0.533 6.665) 6.686 0.792 ( 0.000 -2.896 -4.958) 5.742 0.792 ( 0.000 -2.896 4.958) 5.742 0.901 ( 0.000 0.488 -7.351) 7.367 0.901 ( 0.000 0.488 7.351) 7.367 0.912 ( 0.000 0.221 -4.710) 4.715 0.912 ( 0.000 0.221 4.710) 4.715 1.073 ( 0.000 0.402 -3.597) 3.619 1.073 ( 0.000 0.402 3.597) 3.619 1.100 ( 0.000 -1.065 -3.436) 3.597 1.100 ( 0.000 -1.065 3.436) 3.597 1.155 ( 0.000 5.763 -3.297) 6.639 1.155 ( 0.000 5.763 3.297) 6.639 1.200 ( 0.000 0.024 -0.850) 0.850 1.200 ( 0.000 0.024 0.850) 0.850 1.334 ( 0.000 3.745 -5.235) 6.437 1.334 ( 0.000 3.745 5.235) 6.437 1.475 ( 0.000 -6.550 -5.277) 8.411 1.475 ( 0.000 -6.550 5.277) 8.411 1.600 ( 0.000 0.155 -7.502) 7.504 1.600 ( 0.000 0.155 7.502) 7.504 1.629 ( 0.000 -1.503 -2.732) 3.118 1.629 ( 0.000 -1.503 2.732) 3.118 1.742 ( 0.000 0.919 -8.735) 8.784 1.742 ( 0.000 0.919 8.735) 8.784 1.769 ( 0.000 -1.642 -7.525) 7.702 1.769 ( 0.000 -1.642 7.525) 7.702 1.856 ( 0.000 1.499 -8.527) 8.658 1.856 ( 0.000 1.499 8.527) 8.658 1.883 ( 0.000 -0.514 -4.281) 4.312 1.883 ( 0.000 -0.514 4.281) 4.312 2.008 ( 0.000 4.980 -7.300) 8.837 2.008 ( 0.000 4.980 7.300) 8.837 2.049 ( 0.000 0.631 -0.501) 0.805 2.049 ( 0.000 0.631 0.501) 0.805 2.113 ( 0.000 -1.719 -3.657) 4.040 2.113 ( 0.000 -1.719 3.657) 4.040 2.153 ( 0.000 -4.333 -5.632) 7.106 2.153 ( 0.000 -4.333 5.632) 7.106 2.446 ( 0.000 0.921 -6.364) 6.431 2.446 ( 0.000 0.921 6.364) 6.431 2.490 ( 0.000 -3.010 -6.413) 7.084 2.490 ( 0.000 -3.010 6.413) 7.084 2.723 ( 0.000 4.597 -2.659) 5.310 2.723 ( 0.000 4.597 2.659) 5.310 2.815 ( 0.000 -3.533 -3.729) 5.137 2.815 ( 0.000 -3.533 3.729) 5.137 2.964 ( 0.000 0.594 -0.824) 1.016 2.964 ( 0.000 0.594 0.824) 1.016 2.975 ( 0.000 -0.453 -0.325) 0.558 2.975 ( 0.000 -0.453 0.325) 0.558 3.087 ( 0.000 2.361 -4.038) 4.678 3.087 ( 0.000 2.361 4.038) 4.678 3.116 ( 0.000 -0.544 -2.222) 2.288 3.116 ( 0.000 -0.544 2.222) 2.288 3.332 ( 0.000 5.473 -4.097) 6.836 3.332 ( 0.000 5.473 4.097) 6.836 3.432 ( 0.000 -2.528 -2.128) 3.305 3.432 ( 0.000 -2.528 2.128) 3.305 3.495 ( 0.000 1.055 -2.058) 2.313 3.495 ( 0.000 1.055 2.058) 2.313 3.515 ( 0.000 0.254 -2.483) 2.496 3.515 ( 0.000 0.254 2.483) 2.496 3.561 ( 0.000 -0.404 -0.721) 0.826 3.561 ( 0.000 -0.404 0.721) 0.826 3.599 ( 0.000 -4.926 -4.730) 6.829 3.599 ( 0.000 -4.926 4.730) 6.829 4.075 ( 0.000 7.060 -7.243) 10.115 4.075 ( 0.000 7.060 7.243) 10.115 4.226 ( 0.000 -5.739 -8.325) 10.112 4.226 ( 0.000 -5.739 8.325) 10.112 ======================= Grid point 79 (30/32) ======================= q-point: ( 0.17 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.777 ( 1.556 1.730 -3.552) 4.246 0.777 ( 1.556 1.730 3.552) 4.246 0.831 ( 2.542 -2.958 -1.926) 4.350 0.831 ( 2.542 -2.958 1.926) 4.350 0.899 ( 1.152 1.198 -5.926) 6.155 0.899 ( 1.152 1.198 5.926) 6.155 0.933 ( 1.473 -1.482 -5.512) 5.895 0.933 ( 1.473 -1.482 5.512) 5.895 1.085 ( 0.448 0.286 -2.136) 2.201 1.085 ( 0.448 0.286 2.136) 2.201 1.105 ( -0.492 -0.837 -1.450) 1.745 1.105 ( -0.492 -0.837 1.450) 1.745 1.162 ( 1.011 5.515 -1.738) 5.870 1.162 ( 1.011 5.515 1.738) 5.870 1.221 ( 1.256 -0.001 -1.371) 1.859 1.221 ( 1.256 -0.001 1.371) 1.859 1.300 ( -2.174 2.615 -4.329) 5.505 1.300 ( -2.174 2.615 4.329) 5.505 1.417 ( -4.956 -4.928 -5.132) 8.671 1.417 ( -4.956 -4.928 5.132) 8.671 1.570 ( -3.129 1.416 -5.376) 6.380 1.570 ( -3.129 1.416 5.376) 6.380 1.613 ( -3.230 -1.950 -2.433) 4.489 1.613 ( -3.230 -1.950 2.433) 4.489 1.746 ( 0.467 0.727 -3.737) 3.836 1.746 ( 0.467 0.727 3.737) 3.836 1.790 ( 1.365 -2.626 -5.280) 6.053 1.790 ( 1.365 -2.626 5.280) 6.053 1.840 ( 2.393 2.173 -0.959) 3.372 1.840 ( 2.393 2.173 0.959) 3.372 1.877 ( 2.131 -0.518 -3.739) 4.335 1.877 ( 2.131 -0.518 3.739) 4.335 2.035 ( 4.368 2.948 -5.820) 7.851 2.035 ( 4.368 2.948 5.820) 7.851 2.122 ( 2.448 -3.564 -3.461) 5.538 2.122 ( 2.448 -3.564 3.461) 5.538 2.179 ( 4.704 0.730 -2.809) 5.527 2.179 ( 4.704 0.730 2.809) 5.527 2.211 ( 4.450 -1.313 -2.300) 5.178 2.211 ( 4.450 -1.313 2.300) 5.178 2.422 ( -1.720 1.655 -5.399) 5.903 2.422 ( -1.720 1.655 5.399) 5.903 2.488 ( 0.316 -3.740 -4.873) 6.151 2.488 ( 0.316 -3.740 4.873) 6.151 2.704 ( -1.491 4.205 -1.181) 4.616 2.704 ( -1.491 4.205 1.181) 4.616 2.784 ( -3.009 -2.756 -1.844) 4.478 2.784 ( -3.009 -2.756 1.844) 4.478 3.003 ( 2.939 0.529 -1.803) 3.488 3.003 ( 2.939 0.529 1.803) 3.488 3.017 ( 3.699 -0.530 -1.277) 3.949 3.017 ( 3.699 -0.530 1.277) 3.949 3.109 ( 2.092 3.315 -3.415) 5.199 3.109 ( 2.092 3.315 3.415) 5.199 3.164 ( 3.005 -1.529 -2.937) 4.471 3.164 ( 3.005 -1.529 2.937) 4.471 3.339 ( 0.633 4.767 -3.160) 5.755 3.339 ( 0.633 4.767 3.160) 5.755 3.429 ( -0.441 -2.136 -1.681) 2.754 3.429 ( -0.441 -2.136 1.681) 2.754 3.479 ( -1.097 0.633 -0.797) 1.496 3.479 ( -1.097 0.633 0.797) 1.496 3.504 ( -1.374 -0.323 -1.899) 2.366 3.504 ( -1.374 -0.323 1.899) 2.366 3.557 ( 0.137 -0.848 -0.569) 1.031 3.557 ( 0.137 -0.848 0.569) 1.031 3.576 ( -1.359 -3.395 -3.619) 5.145 3.576 ( -1.359 -3.395 3.619) 5.145 4.015 ( -5.338 6.552 -6.798) 10.846 4.015 ( -5.338 6.552 6.798) 10.846 4.154 ( -6.414 -5.200 -7.501) 11.155 4.154 ( -6.414 -5.200 7.501) 11.155 ======================= Grid point 81 (31/32) ======================= q-point: ( 0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.815 ( 2.470 2.299 -0.517) 3.413 0.815 ( 2.470 2.299 0.517) 3.413 0.870 ( 1.507 -2.121 -0.329) 2.622 0.870 ( 1.507 -2.121 0.329) 2.622 0.942 ( 1.034 0.051 -3.158) 3.324 0.942 ( 1.034 0.051 3.158) 3.324 0.958 ( -0.253 -1.171 -3.140) 3.361 0.958 ( -0.253 -1.171 3.140) 3.361 1.063 ( -0.892 2.788 -2.859) 4.092 1.063 ( -0.892 2.788 2.859) 4.092 1.121 ( 2.236 -1.546 -3.512) 4.442 1.121 ( 2.236 -1.546 3.512) 4.442 1.168 ( -1.060 4.389 -4.370) 6.283 1.168 ( -1.060 4.389 4.370) 6.283 1.228 ( -2.244 -0.908 -2.670) 3.604 1.228 ( -2.244 -0.908 2.670) 3.604 1.260 ( 0.426 0.992 -6.289) 6.381 1.260 ( 0.426 0.992 6.289) 6.381 1.331 ( -1.465 -1.989 -3.659) 4.415 1.331 ( -1.465 -1.989 3.659) 4.415 1.454 ( -6.447 0.959 -1.620) 6.716 1.454 ( -6.447 0.959 1.620) 6.716 1.503 ( -5.939 -3.056 -1.571) 6.862 1.503 ( -5.939 -3.056 1.571) 6.862 1.803 ( 3.686 0.718 -2.151) 4.327 1.803 ( 3.686 0.718 2.151) 4.327 1.840 ( 2.774 -1.743 -0.489) 3.312 1.840 ( 2.774 -1.743 0.489) 3.312 1.941 ( 5.110 1.864 -1.610) 5.673 1.941 ( 5.110 1.864 1.610) 5.673 1.975 ( 5.695 -0.922 -5.962) 8.296 1.975 ( 5.695 -0.922 5.962) 8.296 2.119 ( 1.355 0.180 -3.972) 4.200 2.119 ( 1.355 0.180 3.972) 4.200 2.143 ( -0.569 -1.203 -3.637) 3.873 2.143 ( -0.569 -1.203 3.637) 3.873 2.266 ( 5.505 1.320 -4.851) 7.455 2.266 ( 5.505 1.320 4.851) 7.455 2.312 ( 3.514 -2.574 -3.741) 5.742 2.312 ( 3.514 -2.574 3.741) 5.742 2.418 ( 2.524 3.928 -3.681) 5.945 2.418 ( 2.524 3.928 3.681) 5.945 2.516 ( 2.266 -4.468 -3.858) 6.323 2.516 ( 2.266 -4.468 3.858) 6.323 2.658 ( -3.709 2.163 -2.962) 5.216 2.658 ( -3.709 2.163 2.962) 5.216 2.696 ( -4.699 -0.777 -1.897) 5.127 2.696 ( -4.699 -0.777 1.897) 5.127 3.070 ( 3.025 1.196 -0.263) 3.264 3.070 ( 3.025 1.196 0.263) 3.264 3.092 ( 2.819 -0.640 -1.623) 3.315 3.092 ( 2.819 -0.640 1.623) 3.315 3.148 ( 0.600 2.228 -2.717) 3.565 3.148 ( 0.600 2.228 2.717) 3.565 3.194 ( -0.627 -1.400 -2.730) 3.131 3.194 ( -0.627 -1.400 2.730) 3.131 3.356 ( 0.918 2.758 -1.233) 3.158 3.356 ( 0.918 2.758 1.233) 3.158 3.406 ( -1.418 -0.659 -0.521) 1.649 3.406 ( -1.418 -0.659 0.521) 1.649 3.458 ( -1.168 -0.918 -1.109) 1.854 3.458 ( -1.168 -0.918 1.109) 1.854 3.467 ( -1.303 -0.837 -1.243) 1.986 3.467 ( -1.303 -0.837 1.243) 1.986 3.578 ( 2.907 0.287 -0.982) 3.081 3.578 ( 2.907 0.287 0.982) 3.081 3.610 ( 4.680 -1.860 -1.513) 5.258 3.610 ( 4.680 -1.860 1.513) 5.258 3.869 ( -7.637 5.185 -5.595) 10.794 3.869 ( -7.637 5.185 5.595) 10.794 3.978 ( -9.388 -4.000 -5.929) 11.802 3.978 ( -9.388 -4.000 5.929) 11.802 ======================= Grid point 83 (32/32) ======================= q-point: (-0.50 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.888 ( -3.398 0.612 -1.915) 3.949 0.888 ( 2.991 0.612 -1.838) 3.564 0.888 ( -2.991 0.612 1.838) 3.564 0.888 ( 3.398 0.612 1.915) 3.949 0.920 ( -1.697 -0.912 -1.313) 2.332 0.920 ( 0.596 -0.912 -1.202) 1.623 0.920 ( -0.596 -0.912 1.202) 1.623 0.920 ( 1.697 -0.912 1.313) 2.332 1.100 ( -3.023 3.933 -1.213) 5.107 1.100 ( 2.125 3.933 -0.979) 4.576 1.100 ( -2.125 3.933 0.979) 4.576 1.100 ( 3.023 3.933 1.213) 5.107 1.185 ( -1.839 -1.216 -1.157) 2.490 1.185 ( 1.088 -1.216 -1.046) 1.938 1.185 ( -1.088 -1.216 1.046) 1.938 1.185 ( 1.839 -1.216 1.157) 2.490 1.308 ( -1.516 1.000 -2.089) 2.768 1.308 ( -1.425 1.000 -2.082) 2.714 1.308 ( 1.425 1.000 2.082) 2.714 1.308 ( 1.516 1.000 2.089) 2.768 1.392 ( -3.288 -3.241 -3.264) 5.654 1.392 ( 3.199 -3.241 -3.254) 5.597 1.392 ( -3.199 -3.241 3.254) 5.597 1.392 ( 3.288 -3.241 3.264) 5.654 1.860 ( -1.157 0.423 -0.740) 1.437 1.860 ( 0.987 0.423 -0.712) 1.288 1.860 ( -0.987 0.423 0.712) 1.288 1.860 ( 1.157 0.423 0.740) 1.437 2.030 ( -2.078 -0.712 -2.877) 3.620 2.030 ( 1.560 -0.712 -2.840) 3.318 2.030 ( -1.560 -0.712 2.840) 3.318 2.030 ( 2.078 -0.712 2.877) 3.620 2.119 ( -0.787 -0.418 -2.774) 2.914 2.119 ( -0.105 -0.418 -2.762) 2.796 2.119 ( 0.105 -0.418 2.762) 2.796 2.119 ( 0.787 -0.418 2.774) 2.914 2.351 ( -0.890 0.526 -1.396) 1.737 2.351 ( 0.885 0.526 -1.395) 1.734 2.351 ( -0.885 0.526 1.395) 1.734 2.351 ( 0.890 0.526 1.396) 1.737 2.527 ( -6.917 2.650 -4.551) 8.694 2.527 ( 6.551 2.650 -4.491) 8.373 2.527 ( -6.551 2.650 4.491) 8.373 2.527 ( 6.917 2.650 4.551) 8.694 2.598 ( -4.844 -3.087 -4.245) 7.142 2.598 ( 4.394 -3.087 -4.190) 6.811 2.598 ( -4.394 -3.087 4.190) 6.811 2.598 ( 4.844 -3.087 4.245) 7.142 3.119 ( -1.231 0.600 -0.770) 1.571 3.119 ( 0.566 0.600 -0.679) 1.068 3.119 ( -0.566 0.600 0.679) 1.068 3.119 ( 1.231 0.600 0.770) 1.571 3.157 ( -1.922 0.051 -1.108) 2.219 3.157 ( 0.982 0.051 -0.962) 1.375 3.157 ( -0.982 0.051 0.962) 1.375 3.157 ( 1.922 0.051 1.108) 2.219 3.378 ( -1.055 1.519 -0.937) 2.073 3.378 ( 0.559 1.519 -0.889) 1.846 3.378 ( -0.559 1.519 0.889) 1.846 3.378 ( 1.055 1.519 0.937) 2.073 3.448 ( -0.446 -1.617 -1.105) 2.009 3.448 ( 0.445 -1.617 -1.105) 2.009 3.448 ( -0.445 -1.617 1.105) 2.009 3.448 ( 0.446 -1.617 1.105) 2.009 3.679 ( -4.362 1.654 -2.552) 5.318 3.679 ( 2.166 1.654 -2.218) 3.514 3.679 ( -2.166 1.654 2.218) 3.514 3.679 ( 4.362 1.654 2.552) 5.318 3.789 ( -6.350 -1.440 -2.939) 7.143 3.789 ( 4.039 -1.440 -2.443) 4.935 3.789 ( -4.039 -1.440 2.443) 4.935 3.789 ( 6.350 -1.440 2.939) 7.143 =================== 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 44.446 30.094 57.427 0.000 0.000 0.000 3/7776 20.0 10.531 6.921 12.664 0.000 0.000 0.000 3/7776 30.0 5.364 3.392 6.160 0.000 0.000 0.000 3/7776 40.0 3.544 2.180 3.956 0.000 0.000 0.000 3/7776 50.0 2.656 1.604 2.910 0.000 0.000 0.000 3/7776 60.0 2.135 1.273 2.309 0.000 0.000 0.000 3/7776 70.0 1.792 1.059 1.920 0.000 0.000 0.000 3/7776 80.0 1.547 0.909 1.647 0.000 0.000 0.000 3/7776 90.0 1.363 0.797 1.444 0.000 0.000 0.000 3/7776 100.0 1.220 0.710 1.287 0.000 0.000 0.000 3/7776 110.0 1.104 0.641 1.162 0.000 0.000 0.000 3/7776 120.0 1.009 0.585 1.059 0.000 0.000 0.000 3/7776 130.0 0.929 0.537 0.973 0.000 0.000 0.000 3/7776 140.0 0.861 0.497 0.901 0.000 0.000 0.000 3/7776 150.0 0.803 0.463 0.839 0.000 0.000 0.000 3/7776 160.0 0.752 0.433 0.784 0.000 0.000 0.000 3/7776 170.0 0.707 0.407 0.737 0.000 0.000 0.000 3/7776 180.0 0.667 0.384 0.695 0.000 0.000 0.000 3/7776 190.0 0.631 0.363 0.657 0.000 0.000 0.000 3/7776 200.0 0.599 0.345 0.624 0.000 0.000 0.000 3/7776 210.0 0.571 0.328 0.594 0.000 0.000 0.000 3/7776 220.0 0.544 0.313 0.566 0.000 0.000 0.000 3/7776 230.0 0.521 0.299 0.541 0.000 0.000 0.000 3/7776 240.0 0.499 0.286 0.518 0.000 0.000 0.000 3/7776 250.0 0.479 0.275 0.497 0.000 0.000 0.000 3/7776 260.0 0.460 0.264 0.478 0.000 0.000 0.000 3/7776 270.0 0.443 0.254 0.460 0.000 0.000 0.000 3/7776 280.0 0.427 0.245 0.443 0.000 0.000 0.000 3/7776 290.0 0.412 0.236 0.428 0.000 0.000 0.000 3/7776 300.0 0.399 0.228 0.414 0.000 0.000 0.000 3/7776 310.0 0.386 0.221 0.400 0.000 0.000 0.000 3/7776 320.0 0.374 0.214 0.388 0.000 0.000 0.000 3/7776 330.0 0.362 0.208 0.376 0.000 0.000 0.000 3/7776 340.0 0.351 0.201 0.365 0.000 0.000 0.000 3/7776 350.0 0.341 0.196 0.354 0.000 0.000 0.000 3/7776 360.0 0.332 0.190 0.344 0.000 0.000 0.000 3/7776 370.0 0.323 0.185 0.335 0.000 0.000 0.000 3/7776 380.0 0.314 0.180 0.326 0.000 0.000 0.000 3/7776 390.0 0.306 0.175 0.318 0.000 0.000 0.000 3/7776 400.0 0.299 0.171 0.310 0.000 0.000 0.000 3/7776 410.0 0.291 0.167 0.302 0.000 0.000 0.000 3/7776 420.0 0.284 0.163 0.295 0.000 0.000 0.000 3/7776 430.0 0.278 0.159 0.288 0.000 0.000 0.000 3/7776 440.0 0.271 0.155 0.281 0.000 0.000 0.000 3/7776 450.0 0.265 0.152 0.275 0.000 0.000 0.000 3/7776 460.0 0.260 0.149 0.269 0.000 0.000 0.000 3/7776 470.0 0.254 0.145 0.263 0.000 0.000 0.000 3/7776 480.0 0.249 0.142 0.258 0.000 0.000 0.000 3/7776 490.0 0.244 0.139 0.253 0.000 0.000 0.000 3/7776 500.0 0.239 0.137 0.248 0.000 0.000 0.000 3/7776 510.0 0.234 0.134 0.243 0.000 0.000 0.000 3/7776 520.0 0.230 0.131 0.238 0.000 0.000 0.000 3/7776 530.0 0.225 0.129 0.233 0.000 0.000 0.000 3/7776 540.0 0.221 0.127 0.229 0.000 0.000 0.000 3/7776 550.0 0.217 0.124 0.225 0.000 0.000 0.000 3/7776 560.0 0.213 0.122 0.221 0.000 0.000 0.000 3/7776 570.0 0.209 0.120 0.217 0.000 0.000 0.000 3/7776 580.0 0.206 0.118 0.213 0.000 0.000 0.000 3/7776 590.0 0.202 0.116 0.210 0.000 0.000 0.000 3/7776 600.0 0.199 0.114 0.206 0.000 0.000 0.000 3/7776 610.0 0.196 0.112 0.203 0.000 0.000 0.000 3/7776 620.0 0.193 0.110 0.199 0.000 0.000 0.000 3/7776 630.0 0.189 0.108 0.196 0.000 0.000 0.000 3/7776 640.0 0.187 0.107 0.193 0.000 0.000 0.000 3/7776 650.0 0.184 0.105 0.190 0.000 0.000 0.000 3/7776 660.0 0.181 0.103 0.187 0.000 0.000 0.000 3/7776 670.0 0.178 0.102 0.185 0.000 0.000 0.000 3/7776 680.0 0.176 0.100 0.182 0.000 0.000 0.000 3/7776 690.0 0.173 0.099 0.179 0.000 0.000 0.000 3/7776 700.0 0.171 0.098 0.177 0.000 0.000 0.000 3/7776 710.0 0.168 0.096 0.174 0.000 0.000 0.000 3/7776 720.0 0.166 0.095 0.172 0.000 0.000 0.000 3/7776 730.0 0.164 0.094 0.169 0.000 0.000 0.000 3/7776 740.0 0.161 0.092 0.167 0.000 0.000 0.000 3/7776 750.0 0.159 0.091 0.165 0.000 0.000 0.000 3/7776 760.0 0.157 0.090 0.163 0.000 0.000 0.000 3/7776 770.0 0.155 0.089 0.161 0.000 0.000 0.000 3/7776 780.0 0.153 0.088 0.159 0.000 0.000 0.000 3/7776 790.0 0.151 0.086 0.157 0.000 0.000 0.000 3/7776 800.0 0.149 0.085 0.155 0.000 0.000 0.000 3/7776 810.0 0.147 0.084 0.153 0.000 0.000 0.000 3/7776 820.0 0.146 0.083 0.151 0.000 0.000 0.000 3/7776 830.0 0.144 0.082 0.149 0.000 0.000 0.000 3/7776 840.0 0.142 0.081 0.147 0.000 0.000 0.000 3/7776 850.0 0.140 0.080 0.145 0.000 0.000 0.000 3/7776 860.0 0.139 0.079 0.144 0.000 0.000 0.000 3/7776 870.0 0.137 0.078 0.142 0.000 0.000 0.000 3/7776 880.0 0.136 0.078 0.140 0.000 0.000 0.000 3/7776 890.0 0.134 0.077 0.139 0.000 0.000 0.000 3/7776 900.0 0.133 0.076 0.137 0.000 0.000 0.000 3/7776 910.0 0.131 0.075 0.136 0.000 0.000 0.000 3/7776 920.0 0.130 0.074 0.134 0.000 0.000 0.000 3/7776 930.0 0.128 0.073 0.133 0.000 0.000 0.000 3/7776 940.0 0.127 0.073 0.132 0.000 0.000 0.000 3/7776 950.0 0.126 0.072 0.130 0.000 0.000 0.000 3/7776 960.0 0.124 0.071 0.129 0.000 0.000 0.000 3/7776 970.0 0.123 0.070 0.127 0.000 0.000 0.000 3/7776 980.0 0.122 0.070 0.126 0.000 0.000 0.000 3/7776 990.0 0.121 0.069 0.125 0.000 0.000 0.000 3/7776 1000.0 0.119 0.068 0.124 0.000 0.000 0.000 3/7776 Thermal conductivity related properties were written into "kappa-m636.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:24:03]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|