----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 00:00:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_12_12 (92) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.266420910000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.266420910000000 0.000000000000000 c 0.000000000000000 0.000000000000000 19.705015410000001 Atomic positions (fractional): *1 P 0.52231545580796 0.52035920341693 0.37421879951690 30.974 2 P 0.47768454419204 0.47964079658307 0.87421879951690 30.974 3 P 0.52035920341693 0.52231545580796 0.62578120048310 30.974 4 P 0.02035920341693 0.97768454419204 0.12421879951690 30.974 5 P 0.97964079658307 0.02231545580796 0.62421879951690 30.974 6 P 0.97768454419204 0.02035920341693 0.87578120048310 30.974 7 P 0.02231545580796 0.97964079658307 0.37578120048310 30.974 8 P 0.47964079658307 0.47768454419204 0.12578120048310 30.974 *9 P 0.30841776468579 0.78517808494418 0.06469314649566 30.974 10 P 0.71482191505582 0.80841776468579 0.31469314649566 30.974 11 P 0.28517808494418 0.19158223531421 0.81469314649566 30.974 12 P 0.80841776468579 0.71482191505582 0.68530685350434 30.974 13 P 0.19158223531421 0.28517808494418 0.18530685350434 30.974 14 P 0.69158223531421 0.21482191505582 0.56469314649566 30.974 15 P 0.78517808494418 0.30841776468579 0.93530685350434 30.974 16 P 0.21482191505582 0.69158223531421 0.43530685350434 30.974 *17 Cd 0.87505267810327 0.34725754565998 0.45181249355514 112.411 18 Cd 0.12494732189673 0.65274245434002 0.95181249355514 112.411 19 Cd 0.34725754565998 0.87505267810327 0.54818750644486 112.411 20 Cd 0.84725754565998 0.62494732189673 0.20181249355514 112.411 21 Cd 0.15274245434002 0.37505267810327 0.70181249355514 112.411 22 Cd 0.62494732189673 0.84725754565998 0.79818750644486 112.411 23 Cd 0.37505267810327 0.15274245434002 0.29818750644486 112.411 24 Cd 0.65274245434002 0.12494732189673 0.04818750644486 112.411 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.266420910000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.266420910000000 0.000000000000000 c 0.000000000000000 0.000000000000000 19.705015410000001 Atomic positions (fractional): *1 P 0.52231545580796 0.52035920341693 0.37421879951690 30.974 > 1 2 P 0.47768454419204 0.47964079658307 0.87421879951690 30.974 > 2 3 P 0.52035920341693 0.52231545580796 0.62578120048310 30.974 > 3 4 P 0.02035920341693 0.97768454419204 0.12421879951690 30.974 > 4 5 P 0.97964079658307 0.02231545580796 0.62421879951690 30.974 > 5 6 P 0.97768454419204 0.02035920341693 0.87578120048310 30.974 > 6 7 P 0.02231545580796 0.97964079658307 0.37578120048310 30.974 > 7 8 P 0.47964079658307 0.47768454419204 0.12578120048310 30.974 > 8 *9 P 0.30841776468579 0.78517808494418 0.06469314649566 30.974 > 9 10 P 0.71482191505582 0.80841776468579 0.31469314649566 30.974 > 10 11 P 0.28517808494418 0.19158223531421 0.81469314649566 30.974 > 11 12 P 0.80841776468579 0.71482191505582 0.68530685350434 30.974 > 12 13 P 0.19158223531421 0.28517808494418 0.18530685350434 30.974 > 13 14 P 0.69158223531421 0.21482191505582 0.56469314649566 30.974 > 14 15 P 0.78517808494418 0.30841776468579 0.93530685350434 30.974 > 15 16 P 0.21482191505582 0.69158223531421 0.43530685350434 30.974 > 16 *17 Cd 0.87505267810327 0.34725754565998 0.45181249355514 112.411 > 17 18 Cd 0.12494732189673 0.65274245434002 0.95181249355514 112.411 > 18 19 Cd 0.34725754565998 0.87505267810327 0.54818750644486 112.411 > 19 20 Cd 0.84725754565998 0.62494732189673 0.20181249355514 112.411 > 20 21 Cd 0.15274245434002 0.37505267810327 0.70181249355514 112.411 > 21 22 Cd 0.62494732189673 0.84725754565998 0.79818750644486 112.411 > 22 23 Cd 0.37505267810327 0.15274245434002 0.29818750644486 112.411 > 23 24 Cd 0.65274245434002 0.12494732189673 0.04818750644486 112.411 > 24 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.532841820000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.532841820000000 0.000000000000000 c 0.000000000000000 0.000000000000000 19.705015410000001 Atomic positions (fractional): *1 P 0.26115772790398 0.26017960170847 0.37421879951690 30.974 > 1 2 P 0.76115772790398 0.26017960170847 0.37421879951690 30.974 > 1 3 P 0.26115772790398 0.76017960170847 0.37421879951690 30.974 > 1 4 P 0.76115772790398 0.76017960170847 0.37421879951690 30.974 > 1 5 P 0.23884227209602 0.23982039829153 0.87421879951690 30.974 > 2 6 P 0.73884227209602 0.23982039829153 0.87421879951690 30.974 > 2 7 P 0.23884227209602 0.73982039829153 0.87421879951690 30.974 > 2 8 P 0.73884227209602 0.73982039829153 0.87421879951690 30.974 > 2 9 P 0.26017960170847 0.26115772790398 0.62578120048310 30.974 > 3 10 P 0.76017960170847 0.26115772790398 0.62578120048310 30.974 > 3 11 P 0.26017960170847 0.76115772790398 0.62578120048310 30.974 > 3 12 P 0.76017960170847 0.76115772790398 0.62578120048310 30.974 > 3 13 P 0.01017960170847 0.48884227209602 0.12421879951690 30.974 > 4 14 P 0.51017960170847 0.48884227209602 0.12421879951690 30.974 > 4 15 P 0.01017960170847 0.98884227209602 0.12421879951690 30.974 > 4 16 P 0.51017960170847 0.98884227209602 0.12421879951690 30.974 > 4 17 P 0.48982039829153 0.01115772790398 0.62421879951690 30.974 > 5 18 P 0.98982039829153 0.01115772790398 0.62421879951690 30.974 > 5 19 P 0.48982039829153 0.51115772790398 0.62421879951690 30.974 > 5 20 P 0.98982039829153 0.51115772790398 0.62421879951690 30.974 > 5 21 P 0.48884227209602 0.01017960170847 0.87578120048310 30.974 > 6 22 P 0.98884227209602 0.01017960170847 0.87578120048310 30.974 > 6 23 P 0.48884227209602 0.51017960170847 0.87578120048310 30.974 > 6 24 P 0.98884227209602 0.51017960170847 0.87578120048310 30.974 > 6 25 P 0.01115772790398 0.48982039829153 0.37578120048310 30.974 > 7 26 P 0.51115772790398 0.48982039829153 0.37578120048310 30.974 > 7 27 P 0.01115772790398 0.98982039829153 0.37578120048310 30.974 > 7 28 P 0.51115772790398 0.98982039829153 0.37578120048310 30.974 > 7 29 P 0.23982039829153 0.23884227209602 0.12578120048310 30.974 > 8 30 P 0.73982039829153 0.23884227209602 0.12578120048310 30.974 > 8 31 P 0.23982039829153 0.73884227209602 0.12578120048310 30.974 > 8 32 P 0.73982039829153 0.73884227209602 0.12578120048310 30.974 > 8 *33 P 0.15420888234290 0.39258904247209 0.06469314649566 30.974 > 9 34 P 0.65420888234290 0.39258904247209 0.06469314649566 30.974 > 9 35 P 0.15420888234290 0.89258904247209 0.06469314649566 30.974 > 9 36 P 0.65420888234290 0.89258904247209 0.06469314649566 30.974 > 9 37 P 0.35741095752791 0.40420888234290 0.31469314649566 30.974 > 10 38 P 0.85741095752791 0.40420888234290 0.31469314649566 30.974 > 10 39 P 0.35741095752791 0.90420888234290 0.31469314649566 30.974 > 10 40 P 0.85741095752791 0.90420888234290 0.31469314649566 30.974 > 10 41 P 0.14258904247209 0.09579111765710 0.81469314649566 30.974 > 11 42 P 0.64258904247209 0.09579111765710 0.81469314649566 30.974 > 11 43 P 0.14258904247209 0.59579111765710 0.81469314649566 30.974 > 11 44 P 0.64258904247209 0.59579111765710 0.81469314649566 30.974 > 11 45 P 0.40420888234290 0.35741095752791 0.68530685350434 30.974 > 12 46 P 0.90420888234290 0.35741095752791 0.68530685350434 30.974 > 12 47 P 0.40420888234290 0.85741095752791 0.68530685350434 30.974 > 12 48 P 0.90420888234290 0.85741095752791 0.68530685350434 30.974 > 12 49 P 0.09579111765710 0.14258904247209 0.18530685350434 30.974 > 13 50 P 0.59579111765710 0.14258904247209 0.18530685350434 30.974 > 13 51 P 0.09579111765710 0.64258904247209 0.18530685350434 30.974 > 13 52 P 0.59579111765710 0.64258904247209 0.18530685350434 30.974 > 13 53 P 0.34579111765710 0.10741095752791 0.56469314649566 30.974 > 14 54 P 0.84579111765710 0.10741095752791 0.56469314649566 30.974 > 14 55 P 0.34579111765710 0.60741095752791 0.56469314649566 30.974 > 14 56 P 0.84579111765710 0.60741095752791 0.56469314649566 30.974 > 14 57 P 0.39258904247209 0.15420888234290 0.93530685350434 30.974 > 15 58 P 0.89258904247209 0.15420888234290 0.93530685350434 30.974 > 15 59 P 0.39258904247209 0.65420888234290 0.93530685350434 30.974 > 15 60 P 0.89258904247209 0.65420888234290 0.93530685350434 30.974 > 15 61 P 0.10741095752791 0.34579111765710 0.43530685350434 30.974 > 16 62 P 0.60741095752791 0.34579111765710 0.43530685350434 30.974 > 16 63 P 0.10741095752791 0.84579111765710 0.43530685350434 30.974 > 16 64 P 0.60741095752791 0.84579111765710 0.43530685350434 30.974 > 16 *65 Cd 0.43752633905164 0.17362877282999 0.45181249355514 112.411 > 17 66 Cd 0.93752633905164 0.17362877282999 0.45181249355514 112.411 > 17 67 Cd 0.43752633905164 0.67362877282999 0.45181249355514 112.411 > 17 68 Cd 0.93752633905164 0.67362877282999 0.45181249355514 112.411 > 17 69 Cd 0.06247366094836 0.32637122717001 0.95181249355514 112.411 > 18 70 Cd 0.56247366094836 0.32637122717001 0.95181249355514 112.411 > 18 71 Cd 0.06247366094836 0.82637122717001 0.95181249355514 112.411 > 18 72 Cd 0.56247366094836 0.82637122717001 0.95181249355514 112.411 > 18 73 Cd 0.17362877282999 0.43752633905164 0.54818750644486 112.411 > 19 74 Cd 0.67362877282999 0.43752633905164 0.54818750644486 112.411 > 19 75 Cd 0.17362877282999 0.93752633905164 0.54818750644486 112.411 > 19 76 Cd 0.67362877282999 0.93752633905164 0.54818750644486 112.411 > 19 77 Cd 0.42362877282999 0.31247366094836 0.20181249355514 112.411 > 20 78 Cd 0.92362877282999 0.31247366094836 0.20181249355514 112.411 > 20 79 Cd 0.42362877282999 0.81247366094836 0.20181249355514 112.411 > 20 80 Cd 0.92362877282999 0.81247366094836 0.20181249355514 112.411 > 20 81 Cd 0.07637122717001 0.18752633905164 0.70181249355514 112.411 > 21 82 Cd 0.57637122717001 0.18752633905164 0.70181249355514 112.411 > 21 83 Cd 0.07637122717001 0.68752633905164 0.70181249355514 112.411 > 21 84 Cd 0.57637122717001 0.68752633905164 0.70181249355514 112.411 > 21 85 Cd 0.31247366094836 0.42362877282999 0.79818750644486 112.411 > 22 86 Cd 0.81247366094836 0.42362877282999 0.79818750644486 112.411 > 22 87 Cd 0.31247366094836 0.92362877282999 0.79818750644486 112.411 > 22 88 Cd 0.81247366094836 0.92362877282999 0.79818750644486 112.411 > 22 89 Cd 0.18752633905164 0.07637122717001 0.29818750644486 112.411 > 23 90 Cd 0.68752633905164 0.07637122717001 0.29818750644486 112.411 > 23 91 Cd 0.18752633905164 0.57637122717001 0.29818750644486 112.411 > 23 92 Cd 0.68752633905164 0.57637122717001 0.29818750644486 112.411 > 23 93 Cd 0.32637122717001 0.06247366094836 0.04818750644486 112.411 > 24 94 Cd 0.82637122717001 0.06247366094836 0.04818750644486 112.411 > 24 95 Cd 0.32637122717001 0.56247366094836 0.04818750644486 112.411 > 24 96 Cd 0.82637122717001 0.56247366094836 0.04818750644486 112.411 > 24 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.5435972 0.0000000 0.0000000 0.0000000 10.5435972 0.0000000 0.0000000 0.0000000 10.2986081 -------------------------- Born effective charges -------------------------- 1 P -0.7911849 -0.0436592 -0.3641146 0.3649668 -1.2443898 0.0676695 -0.4686705 -0.4476597 -0.8768653 2 P -0.7911849 -0.0436592 0.3641146 0.3649668 -1.2443898 -0.0676695 0.4686705 0.4476597 -0.8768653 3 P -1.2443898 0.3649668 -0.0676695 -0.0436592 -0.7911849 0.3641146 0.4476597 0.4686705 -0.8768653 4 P -1.2443898 -0.3649668 0.0676695 0.0436592 -0.7911849 0.3641146 -0.4476597 0.4686705 -0.8768653 5 P -1.2443898 -0.3649668 -0.0676695 0.0436592 -0.7911849 -0.3641146 0.4476597 -0.4686705 -0.8768653 6 P -0.7911849 0.0436592 -0.3641146 -0.3649668 -1.2443898 -0.0676695 -0.4686705 0.4476597 -0.8768653 7 P -0.7911849 0.0436592 0.3641146 -0.3649668 -1.2443898 0.0676695 0.4686705 -0.4476597 -0.8768653 8 P -1.2443898 0.3649668 0.0676695 -0.0436592 -0.7911849 -0.3641146 -0.4476597 -0.4686705 -0.8768653 9 P -0.5934078 -0.6682169 -0.2721939 -0.5391469 -0.6400594 -0.2235945 0.1553085 0.1308819 -1.0614423 10 P -0.6400594 0.5391469 0.2235945 0.6682169 -0.5934078 -0.2721939 -0.1308819 0.1553085 -1.0614423 11 P -0.6400594 0.5391469 -0.2235945 0.6682169 -0.5934078 0.2721939 0.1308819 -0.1553085 -1.0614423 12 P -0.5934078 0.6682169 0.2721939 0.5391469 -0.6400594 -0.2235945 -0.1553085 0.1308819 -1.0614423 13 P -0.5934078 0.6682169 -0.2721939 0.5391469 -0.6400594 0.2235945 0.1553085 -0.1308819 -1.0614423 14 P -0.5934078 -0.6682169 0.2721939 -0.5391469 -0.6400594 0.2235945 -0.1553085 -0.1308819 -1.0614423 15 P -0.6400594 -0.5391469 0.2235945 -0.6682169 -0.5934078 0.2721939 -0.1308819 -0.1553085 -1.0614423 16 P -0.6400594 -0.5391469 -0.2235945 -0.6682169 -0.5934078 -0.2721939 0.1308819 0.1553085 -1.0614423 17 Cd 1.4119173 0.0966126 -0.0914469 -0.0645171 1.8571245 -0.2296103 -0.3323237 -0.1546843 1.9383077 18 Cd 1.4119173 0.0966126 0.0914469 -0.0645171 1.8571245 0.2296103 0.3323237 0.1546843 1.9383077 19 Cd 1.8571245 -0.0645171 0.2296103 0.0966126 1.4119173 0.0914469 0.1546843 0.3323237 1.9383077 20 Cd 1.8571245 0.0645171 -0.2296103 -0.0966126 1.4119173 0.0914469 -0.1546843 0.3323237 1.9383077 21 Cd 1.8571245 0.0645171 0.2296103 -0.0966126 1.4119173 -0.0914469 0.1546843 -0.3323237 1.9383077 22 Cd 1.4119173 -0.0966126 -0.0914469 0.0645171 1.8571245 0.2296103 -0.3323237 0.1546843 1.9383077 23 Cd 1.4119173 -0.0966126 0.0914469 0.0645171 1.8571245 -0.2296103 0.3323237 -0.1546843 1.9383077 24 Cd 1.8571245 -0.0645171 -0.2296103 0.0966126 1.4119173 -0.0914469 -0.1546843 -0.3323237 1.9383077 ---------------------------------------------------------------------------- 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: 1350 Number of blocks in projector: 1350 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 238 eigenvectors found. (2) Block: 500 / 576 (2) 238 eigenvectors found. (2) Block: 576 / 576 (2) 68 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 564 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 312 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 300 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 162 Use standard eigh solver. Tree of FC basis block matrices: - (1350, 1323), data: False |-- (162, 159), data: True |-- (300, 294), data: True |-- (312, 306), data: True |-- (576, 564), data: False |-- (576, 564), data: False |-- (576, 20), data: (576, 32) @ (32, 20) |-- (76, 68), data: True |-- (250, 238), data: True |-- (250, 238), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 400 - Time: 1.529 Solver_block: 200 / 400 - Time: 1.511 Solver_block: 300 / 400 - Time: 1.512 Solver_block: 400 / 400 - Time: 1.514 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 6.098 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 288/288 Permutation basis: 10656/10656 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1350 Number of blocks in projector: 1350 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 238 eigenvectors found. (2) Block: 500 / 576 (2) 238 eigenvectors found. (2) Block: 576 / 576 (2) 68 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 564 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 312 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 300 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 162 Use standard eigh solver. Tree of FC basis block matrices: - (1350, 1323), data: False |-- (162, 159), data: True |-- (300, 294), data: True |-- (312, 306), data: True |-- (576, 564), data: False |-- (576, 564), data: False |-- (576, 20), data: (576, 32) @ (32, 20) |-- (76, 68), data: True |-- (250, 238), data: True |-- (250, 238), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 00:00:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:00:40]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_12_12 (92) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.266420910000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.266420910000000 0.000000000000000 c 0.000000000000000 0.000000000000000 19.705015410000001 Atomic positions (fractional): 1 P 0.52231545580796 0.52035920341693 0.37421879951690 30.974 2 P 0.47768454419204 0.47964079658307 0.87421879951690 30.974 3 P 0.52035920341693 0.52231545580796 0.62578120048310 30.974 4 P 0.02035920341693 0.97768454419204 0.12421879951690 30.974 5 P 0.97964079658307 0.02231545580796 0.62421879951690 30.974 6 P 0.97768454419204 0.02035920341693 0.87578120048310 30.974 7 P 0.02231545580796 0.97964079658307 0.37578120048310 30.974 8 P 0.47964079658307 0.47768454419204 0.12578120048310 30.974 9 P 0.30841776468579 0.78517808494418 0.06469314649566 30.974 10 P 0.71482191505582 0.80841776468579 0.31469314649566 30.974 11 P 0.28517808494418 0.19158223531421 0.81469314649566 30.974 12 P 0.80841776468579 0.71482191505582 0.68530685350434 30.974 13 P 0.19158223531421 0.28517808494418 0.18530685350434 30.974 14 P 0.69158223531421 0.21482191505582 0.56469314649566 30.974 15 P 0.78517808494418 0.30841776468579 0.93530685350434 30.974 16 P 0.21482191505582 0.69158223531421 0.43530685350434 30.974 17 Cd 0.87505267810327 0.34725754565998 0.45181249355514 112.411 18 Cd 0.12494732189673 0.65274245434002 0.95181249355514 112.411 19 Cd 0.34725754565998 0.87505267810327 0.54818750644486 112.411 20 Cd 0.84725754565998 0.62494732189673 0.20181249355514 112.411 21 Cd 0.15274245434002 0.37505267810327 0.70181249355514 112.411 22 Cd 0.62494732189673 0.84725754565998 0.79818750644486 112.411 23 Cd 0.37505267810327 0.15274245434002 0.29818750644486 112.411 24 Cd 0.65274245434002 0.12494732189673 0.04818750644486 112.411 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.532841820000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.532841820000000 0.000000000000000 c 0.000000000000000 0.000000000000000 19.705015410000001 Atomic positions (fractional): 1 P 0.26115772790398 0.26017960170847 0.37421879951690 30.974 > 1 2 P 0.76115772790398 0.26017960170847 0.37421879951690 30.974 > 1 3 P 0.26115772790398 0.76017960170847 0.37421879951690 30.974 > 1 4 P 0.76115772790398 0.76017960170847 0.37421879951690 30.974 > 1 5 P 0.23884227209602 0.23982039829153 0.87421879951690 30.974 > 5 6 P 0.73884227209602 0.23982039829153 0.87421879951690 30.974 > 5 7 P 0.23884227209602 0.73982039829153 0.87421879951690 30.974 > 5 8 P 0.73884227209602 0.73982039829153 0.87421879951690 30.974 > 5 9 P 0.26017960170847 0.26115772790398 0.62578120048310 30.974 > 9 10 P 0.76017960170847 0.26115772790398 0.62578120048310 30.974 > 9 11 P 0.26017960170847 0.76115772790398 0.62578120048310 30.974 > 9 12 P 0.76017960170847 0.76115772790398 0.62578120048310 30.974 > 9 13 P 0.01017960170847 0.48884227209602 0.12421879951690 30.974 > 13 14 P 0.51017960170847 0.48884227209602 0.12421879951690 30.974 > 13 15 P 0.01017960170847 0.98884227209602 0.12421879951690 30.974 > 13 16 P 0.51017960170847 0.98884227209602 0.12421879951690 30.974 > 13 17 P 0.48982039829153 0.01115772790398 0.62421879951690 30.974 > 17 18 P 0.98982039829153 0.01115772790398 0.62421879951690 30.974 > 17 19 P 0.48982039829153 0.51115772790398 0.62421879951690 30.974 > 17 20 P 0.98982039829153 0.51115772790398 0.62421879951690 30.974 > 17 21 P 0.48884227209602 0.01017960170847 0.87578120048310 30.974 > 21 22 P 0.98884227209602 0.01017960170847 0.87578120048310 30.974 > 21 23 P 0.48884227209602 0.51017960170847 0.87578120048310 30.974 > 21 24 P 0.98884227209602 0.51017960170847 0.87578120048310 30.974 > 21 25 P 0.01115772790398 0.48982039829153 0.37578120048310 30.974 > 25 26 P 0.51115772790398 0.48982039829153 0.37578120048310 30.974 > 25 27 P 0.01115772790398 0.98982039829153 0.37578120048310 30.974 > 25 28 P 0.51115772790398 0.98982039829153 0.37578120048310 30.974 > 25 29 P 0.23982039829153 0.23884227209602 0.12578120048310 30.974 > 29 30 P 0.73982039829153 0.23884227209602 0.12578120048310 30.974 > 29 31 P 0.23982039829153 0.73884227209602 0.12578120048310 30.974 > 29 32 P 0.73982039829153 0.73884227209602 0.12578120048310 30.974 > 29 33 P 0.15420888234290 0.39258904247209 0.06469314649566 30.974 > 33 34 P 0.65420888234290 0.39258904247209 0.06469314649566 30.974 > 33 35 P 0.15420888234290 0.89258904247209 0.06469314649566 30.974 > 33 36 P 0.65420888234290 0.89258904247209 0.06469314649566 30.974 > 33 37 P 0.35741095752791 0.40420888234290 0.31469314649566 30.974 > 37 38 P 0.85741095752791 0.40420888234290 0.31469314649566 30.974 > 37 39 P 0.35741095752791 0.90420888234290 0.31469314649566 30.974 > 37 40 P 0.85741095752791 0.90420888234290 0.31469314649566 30.974 > 37 41 P 0.14258904247209 0.09579111765710 0.81469314649566 30.974 > 41 42 P 0.64258904247209 0.09579111765710 0.81469314649566 30.974 > 41 43 P 0.14258904247209 0.59579111765710 0.81469314649566 30.974 > 41 44 P 0.64258904247209 0.59579111765710 0.81469314649566 30.974 > 41 45 P 0.40420888234290 0.35741095752791 0.68530685350434 30.974 > 45 46 P 0.90420888234290 0.35741095752791 0.68530685350434 30.974 > 45 47 P 0.40420888234290 0.85741095752791 0.68530685350434 30.974 > 45 48 P 0.90420888234290 0.85741095752791 0.68530685350434 30.974 > 45 49 P 0.09579111765710 0.14258904247209 0.18530685350434 30.974 > 49 50 P 0.59579111765710 0.14258904247209 0.18530685350434 30.974 > 49 51 P 0.09579111765710 0.64258904247209 0.18530685350434 30.974 > 49 52 P 0.59579111765710 0.64258904247209 0.18530685350434 30.974 > 49 53 P 0.34579111765710 0.10741095752791 0.56469314649566 30.974 > 53 54 P 0.84579111765710 0.10741095752791 0.56469314649566 30.974 > 53 55 P 0.34579111765710 0.60741095752791 0.56469314649566 30.974 > 53 56 P 0.84579111765710 0.60741095752791 0.56469314649566 30.974 > 53 57 P 0.39258904247209 0.15420888234290 0.93530685350434 30.974 > 57 58 P 0.89258904247209 0.15420888234290 0.93530685350434 30.974 > 57 59 P 0.39258904247209 0.65420888234290 0.93530685350434 30.974 > 57 60 P 0.89258904247209 0.65420888234290 0.93530685350434 30.974 > 57 61 P 0.10741095752791 0.34579111765710 0.43530685350434 30.974 > 61 62 P 0.60741095752791 0.34579111765710 0.43530685350434 30.974 > 61 63 P 0.10741095752791 0.84579111765710 0.43530685350434 30.974 > 61 64 P 0.60741095752791 0.84579111765710 0.43530685350434 30.974 > 61 65 Cd 0.43752633905164 0.17362877282999 0.45181249355514 112.411 > 65 66 Cd 0.93752633905164 0.17362877282999 0.45181249355514 112.411 > 65 67 Cd 0.43752633905164 0.67362877282999 0.45181249355514 112.411 > 65 68 Cd 0.93752633905164 0.67362877282999 0.45181249355514 112.411 > 65 69 Cd 0.06247366094836 0.32637122717001 0.95181249355514 112.411 > 69 70 Cd 0.56247366094836 0.32637122717001 0.95181249355514 112.411 > 69 71 Cd 0.06247366094836 0.82637122717001 0.95181249355514 112.411 > 69 72 Cd 0.56247366094836 0.82637122717001 0.95181249355514 112.411 > 69 73 Cd 0.17362877282999 0.43752633905164 0.54818750644486 112.411 > 73 74 Cd 0.67362877282999 0.43752633905164 0.54818750644486 112.411 > 73 75 Cd 0.17362877282999 0.93752633905164 0.54818750644486 112.411 > 73 76 Cd 0.67362877282999 0.93752633905164 0.54818750644486 112.411 > 73 77 Cd 0.42362877282999 0.31247366094836 0.20181249355514 112.411 > 77 78 Cd 0.92362877282999 0.31247366094836 0.20181249355514 112.411 > 77 79 Cd 0.42362877282999 0.81247366094836 0.20181249355514 112.411 > 77 80 Cd 0.92362877282999 0.81247366094836 0.20181249355514 112.411 > 77 81 Cd 0.07637122717001 0.18752633905164 0.70181249355514 112.411 > 81 82 Cd 0.57637122717001 0.18752633905164 0.70181249355514 112.411 > 81 83 Cd 0.07637122717001 0.68752633905164 0.70181249355514 112.411 > 81 84 Cd 0.57637122717001 0.68752633905164 0.70181249355514 112.411 > 81 85 Cd 0.31247366094836 0.42362877282999 0.79818750644486 112.411 > 85 86 Cd 0.81247366094836 0.42362877282999 0.79818750644486 112.411 > 85 87 Cd 0.31247366094836 0.92362877282999 0.79818750644486 112.411 > 85 88 Cd 0.81247366094836 0.92362877282999 0.79818750644486 112.411 > 85 89 Cd 0.18752633905164 0.07637122717001 0.29818750644486 112.411 > 89 90 Cd 0.68752633905164 0.07637122717001 0.29818750644486 112.411 > 89 91 Cd 0.18752633905164 0.57637122717001 0.29818750644486 112.411 > 89 92 Cd 0.68752633905164 0.57637122717001 0.29818750644486 112.411 > 89 93 Cd 0.32637122717001 0.06247366094836 0.04818750644486 112.411 > 93 94 Cd 0.82637122717001 0.06247366094836 0.04818750644486 112.411 > 93 95 Cd 0.32637122717001 0.56247366094836 0.04818750644486 112.411 > 93 96 Cd 0.82637122717001 0.56247366094836 0.04818750644486 112.411 > 93 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.5435972 0.0000000 0.0000000 0.0000000 10.5435972 0.0000000 0.0000000 0.0000000 10.2986081 -------------------------- Born effective charges -------------------------- 1 P -0.7911849 -0.0436592 -0.3641146 0.3649668 -1.2443898 0.0676695 -0.4686705 -0.4476597 -0.8768653 2 P -0.7911849 -0.0436592 0.3641146 0.3649668 -1.2443898 -0.0676695 0.4686705 0.4476597 -0.8768653 3 P -1.2443898 0.3649668 -0.0676695 -0.0436592 -0.7911849 0.3641146 0.4476597 0.4686705 -0.8768653 4 P -1.2443898 -0.3649668 0.0676695 0.0436592 -0.7911849 0.3641146 -0.4476597 0.4686705 -0.8768653 5 P -1.2443898 -0.3649668 -0.0676695 0.0436592 -0.7911849 -0.3641146 0.4476597 -0.4686705 -0.8768653 6 P -0.7911849 0.0436592 -0.3641146 -0.3649668 -1.2443898 -0.0676695 -0.4686705 0.4476597 -0.8768653 7 P -0.7911849 0.0436592 0.3641146 -0.3649668 -1.2443898 0.0676695 0.4686705 -0.4476597 -0.8768653 8 P -1.2443898 0.3649668 0.0676695 -0.0436592 -0.7911849 -0.3641146 -0.4476597 -0.4686705 -0.8768653 9 P -0.5934078 -0.6682169 -0.2721939 -0.5391469 -0.6400594 -0.2235945 0.1553085 0.1308819 -1.0614423 10 P -0.6400594 0.5391469 0.2235945 0.6682169 -0.5934078 -0.2721939 -0.1308819 0.1553085 -1.0614423 11 P -0.6400594 0.5391469 -0.2235945 0.6682169 -0.5934078 0.2721939 0.1308819 -0.1553085 -1.0614423 12 P -0.5934078 0.6682169 0.2721939 0.5391469 -0.6400594 -0.2235945 -0.1553085 0.1308819 -1.0614423 13 P -0.5934078 0.6682169 -0.2721939 0.5391469 -0.6400594 0.2235945 0.1553085 -0.1308819 -1.0614423 14 P -0.5934078 -0.6682169 0.2721939 -0.5391469 -0.6400594 0.2235945 -0.1553085 -0.1308819 -1.0614423 15 P -0.6400594 -0.5391469 0.2235945 -0.6682169 -0.5934078 0.2721939 -0.1308819 -0.1553085 -1.0614423 16 P -0.6400594 -0.5391469 -0.2235945 -0.6682169 -0.5934078 -0.2721939 0.1308819 0.1553085 -1.0614423 17 Cd 1.4119173 0.0966126 -0.0914469 -0.0645171 1.8571245 -0.2296103 -0.3323237 -0.1546843 1.9383077 18 Cd 1.4119173 0.0966126 0.0914469 -0.0645171 1.8571245 0.2296103 0.3323237 0.1546843 1.9383077 19 Cd 1.8571245 -0.0645171 0.2296103 0.0966126 1.4119173 0.0914469 0.1546843 0.3323237 1.9383077 20 Cd 1.8571245 0.0645171 -0.2296103 -0.0966126 1.4119173 0.0914469 -0.1546843 0.3323237 1.9383077 21 Cd 1.8571245 0.0645171 0.2296103 -0.0966126 1.4119173 -0.0914469 0.1546843 -0.3323237 1.9383077 22 Cd 1.4119173 -0.0966126 -0.0914469 0.0645171 1.8571245 0.2296103 -0.3323237 0.1546843 1.9383077 23 Cd 1.4119173 -0.0966126 0.0914469 0.0645171 1.8571245 -0.2296103 0.3323237 -0.1546843 1.9383077 24 Cd 1.8571245 -0.0645171 -0.2296103 0.0966126 1.4119173 -0.0914469 -0.1546843 -0.3323237 1.9383077 ---------------------------------------------------------------------------- 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: 0.00000001 (yyy) 0.00000001 (yyy) 0.00000001 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000001 (yx) -0.00000001 (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 00:00:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:00:53]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_12_12 (92) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.266420910000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.266420910000000 0.000000000000000 c 0.000000000000000 0.000000000000000 19.705015410000001 Atomic positions (fractional): 1 P 0.52231545580796 0.52035920341693 0.37421879951690 30.974 2 P 0.47768454419204 0.47964079658307 0.87421879951690 30.974 3 P 0.52035920341693 0.52231545580796 0.62578120048310 30.974 4 P 0.02035920341693 0.97768454419204 0.12421879951690 30.974 5 P 0.97964079658307 0.02231545580796 0.62421879951690 30.974 6 P 0.97768454419204 0.02035920341693 0.87578120048310 30.974 7 P 0.02231545580796 0.97964079658307 0.37578120048310 30.974 8 P 0.47964079658307 0.47768454419204 0.12578120048310 30.974 9 P 0.30841776468579 0.78517808494418 0.06469314649566 30.974 10 P 0.71482191505582 0.80841776468579 0.31469314649566 30.974 11 P 0.28517808494418 0.19158223531421 0.81469314649566 30.974 12 P 0.80841776468579 0.71482191505582 0.68530685350434 30.974 13 P 0.19158223531421 0.28517808494418 0.18530685350434 30.974 14 P 0.69158223531421 0.21482191505582 0.56469314649566 30.974 15 P 0.78517808494418 0.30841776468579 0.93530685350434 30.974 16 P 0.21482191505582 0.69158223531421 0.43530685350434 30.974 17 Cd 0.87505267810327 0.34725754565998 0.45181249355514 112.411 18 Cd 0.12494732189673 0.65274245434002 0.95181249355514 112.411 19 Cd 0.34725754565998 0.87505267810327 0.54818750644486 112.411 20 Cd 0.84725754565998 0.62494732189673 0.20181249355514 112.411 21 Cd 0.15274245434002 0.37505267810327 0.70181249355514 112.411 22 Cd 0.62494732189673 0.84725754565998 0.79818750644486 112.411 23 Cd 0.37505267810327 0.15274245434002 0.29818750644486 112.411 24 Cd 0.65274245434002 0.12494732189673 0.04818750644486 112.411 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.532841820000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.532841820000000 0.000000000000000 c 0.000000000000000 0.000000000000000 19.705015410000001 Atomic positions (fractional): 1 P 0.26115772790398 0.26017960170847 0.37421879951690 30.974 > 1 2 P 0.76115772790398 0.26017960170847 0.37421879951690 30.974 > 1 3 P 0.26115772790398 0.76017960170847 0.37421879951690 30.974 > 1 4 P 0.76115772790398 0.76017960170847 0.37421879951690 30.974 > 1 5 P 0.23884227209602 0.23982039829153 0.87421879951690 30.974 > 5 6 P 0.73884227209602 0.23982039829153 0.87421879951690 30.974 > 5 7 P 0.23884227209602 0.73982039829153 0.87421879951690 30.974 > 5 8 P 0.73884227209602 0.73982039829153 0.87421879951690 30.974 > 5 9 P 0.26017960170847 0.26115772790398 0.62578120048310 30.974 > 9 10 P 0.76017960170847 0.26115772790398 0.62578120048310 30.974 > 9 11 P 0.26017960170847 0.76115772790398 0.62578120048310 30.974 > 9 12 P 0.76017960170847 0.76115772790398 0.62578120048310 30.974 > 9 13 P 0.01017960170847 0.48884227209602 0.12421879951690 30.974 > 13 14 P 0.51017960170847 0.48884227209602 0.12421879951690 30.974 > 13 15 P 0.01017960170847 0.98884227209602 0.12421879951690 30.974 > 13 16 P 0.51017960170847 0.98884227209602 0.12421879951690 30.974 > 13 17 P 0.48982039829153 0.01115772790398 0.62421879951690 30.974 > 17 18 P 0.98982039829153 0.01115772790398 0.62421879951690 30.974 > 17 19 P 0.48982039829153 0.51115772790398 0.62421879951690 30.974 > 17 20 P 0.98982039829153 0.51115772790398 0.62421879951690 30.974 > 17 21 P 0.48884227209602 0.01017960170847 0.87578120048310 30.974 > 21 22 P 0.98884227209602 0.01017960170847 0.87578120048310 30.974 > 21 23 P 0.48884227209602 0.51017960170847 0.87578120048310 30.974 > 21 24 P 0.98884227209602 0.51017960170847 0.87578120048310 30.974 > 21 25 P 0.01115772790398 0.48982039829153 0.37578120048310 30.974 > 25 26 P 0.51115772790398 0.48982039829153 0.37578120048310 30.974 > 25 27 P 0.01115772790398 0.98982039829153 0.37578120048310 30.974 > 25 28 P 0.51115772790398 0.98982039829153 0.37578120048310 30.974 > 25 29 P 0.23982039829153 0.23884227209602 0.12578120048310 30.974 > 29 30 P 0.73982039829153 0.23884227209602 0.12578120048310 30.974 > 29 31 P 0.23982039829153 0.73884227209602 0.12578120048310 30.974 > 29 32 P 0.73982039829153 0.73884227209602 0.12578120048310 30.974 > 29 33 P 0.15420888234290 0.39258904247209 0.06469314649566 30.974 > 33 34 P 0.65420888234290 0.39258904247209 0.06469314649566 30.974 > 33 35 P 0.15420888234290 0.89258904247209 0.06469314649566 30.974 > 33 36 P 0.65420888234290 0.89258904247209 0.06469314649566 30.974 > 33 37 P 0.35741095752791 0.40420888234290 0.31469314649566 30.974 > 37 38 P 0.85741095752791 0.40420888234290 0.31469314649566 30.974 > 37 39 P 0.35741095752791 0.90420888234290 0.31469314649566 30.974 > 37 40 P 0.85741095752791 0.90420888234290 0.31469314649566 30.974 > 37 41 P 0.14258904247209 0.09579111765710 0.81469314649566 30.974 > 41 42 P 0.64258904247209 0.09579111765710 0.81469314649566 30.974 > 41 43 P 0.14258904247209 0.59579111765710 0.81469314649566 30.974 > 41 44 P 0.64258904247209 0.59579111765710 0.81469314649566 30.974 > 41 45 P 0.40420888234290 0.35741095752791 0.68530685350434 30.974 > 45 46 P 0.90420888234290 0.35741095752791 0.68530685350434 30.974 > 45 47 P 0.40420888234290 0.85741095752791 0.68530685350434 30.974 > 45 48 P 0.90420888234290 0.85741095752791 0.68530685350434 30.974 > 45 49 P 0.09579111765710 0.14258904247209 0.18530685350434 30.974 > 49 50 P 0.59579111765710 0.14258904247209 0.18530685350434 30.974 > 49 51 P 0.09579111765710 0.64258904247209 0.18530685350434 30.974 > 49 52 P 0.59579111765710 0.64258904247209 0.18530685350434 30.974 > 49 53 P 0.34579111765710 0.10741095752791 0.56469314649566 30.974 > 53 54 P 0.84579111765710 0.10741095752791 0.56469314649566 30.974 > 53 55 P 0.34579111765710 0.60741095752791 0.56469314649566 30.974 > 53 56 P 0.84579111765710 0.60741095752791 0.56469314649566 30.974 > 53 57 P 0.39258904247209 0.15420888234290 0.93530685350434 30.974 > 57 58 P 0.89258904247209 0.15420888234290 0.93530685350434 30.974 > 57 59 P 0.39258904247209 0.65420888234290 0.93530685350434 30.974 > 57 60 P 0.89258904247209 0.65420888234290 0.93530685350434 30.974 > 57 61 P 0.10741095752791 0.34579111765710 0.43530685350434 30.974 > 61 62 P 0.60741095752791 0.34579111765710 0.43530685350434 30.974 > 61 63 P 0.10741095752791 0.84579111765710 0.43530685350434 30.974 > 61 64 P 0.60741095752791 0.84579111765710 0.43530685350434 30.974 > 61 65 Cd 0.43752633905164 0.17362877282999 0.45181249355514 112.411 > 65 66 Cd 0.93752633905164 0.17362877282999 0.45181249355514 112.411 > 65 67 Cd 0.43752633905164 0.67362877282999 0.45181249355514 112.411 > 65 68 Cd 0.93752633905164 0.67362877282999 0.45181249355514 112.411 > 65 69 Cd 0.06247366094836 0.32637122717001 0.95181249355514 112.411 > 69 70 Cd 0.56247366094836 0.32637122717001 0.95181249355514 112.411 > 69 71 Cd 0.06247366094836 0.82637122717001 0.95181249355514 112.411 > 69 72 Cd 0.56247366094836 0.82637122717001 0.95181249355514 112.411 > 69 73 Cd 0.17362877282999 0.43752633905164 0.54818750644486 112.411 > 73 74 Cd 0.67362877282999 0.43752633905164 0.54818750644486 112.411 > 73 75 Cd 0.17362877282999 0.93752633905164 0.54818750644486 112.411 > 73 76 Cd 0.67362877282999 0.93752633905164 0.54818750644486 112.411 > 73 77 Cd 0.42362877282999 0.31247366094836 0.20181249355514 112.411 > 77 78 Cd 0.92362877282999 0.31247366094836 0.20181249355514 112.411 > 77 79 Cd 0.42362877282999 0.81247366094836 0.20181249355514 112.411 > 77 80 Cd 0.92362877282999 0.81247366094836 0.20181249355514 112.411 > 77 81 Cd 0.07637122717001 0.18752633905164 0.70181249355514 112.411 > 81 82 Cd 0.57637122717001 0.18752633905164 0.70181249355514 112.411 > 81 83 Cd 0.07637122717001 0.68752633905164 0.70181249355514 112.411 > 81 84 Cd 0.57637122717001 0.68752633905164 0.70181249355514 112.411 > 81 85 Cd 0.31247366094836 0.42362877282999 0.79818750644486 112.411 > 85 86 Cd 0.81247366094836 0.42362877282999 0.79818750644486 112.411 > 85 87 Cd 0.31247366094836 0.92362877282999 0.79818750644486 112.411 > 85 88 Cd 0.81247366094836 0.92362877282999 0.79818750644486 112.411 > 85 89 Cd 0.18752633905164 0.07637122717001 0.29818750644486 112.411 > 89 90 Cd 0.68752633905164 0.07637122717001 0.29818750644486 112.411 > 89 91 Cd 0.18752633905164 0.57637122717001 0.29818750644486 112.411 > 89 92 Cd 0.68752633905164 0.57637122717001 0.29818750644486 112.411 > 89 93 Cd 0.32637122717001 0.06247366094836 0.04818750644486 112.411 > 93 94 Cd 0.82637122717001 0.06247366094836 0.04818750644486 112.411 > 93 95 Cd 0.32637122717001 0.56247366094836 0.04818750644486 112.411 > 93 96 Cd 0.82637122717001 0.56247366094836 0.04818750644486 112.411 > 93 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 10.5435972 0.0000000 0.0000000 0.0000000 10.5435972 0.0000000 0.0000000 0.0000000 10.2986081 -------------------------- Born effective charges -------------------------- 1 P -0.7911849 -0.0436592 -0.3641146 0.3649668 -1.2443898 0.0676695 -0.4686705 -0.4476597 -0.8768653 2 P -0.7911849 -0.0436592 0.3641146 0.3649668 -1.2443898 -0.0676695 0.4686705 0.4476597 -0.8768653 3 P -1.2443898 0.3649668 -0.0676695 -0.0436592 -0.7911849 0.3641146 0.4476597 0.4686705 -0.8768653 4 P -1.2443898 -0.3649668 0.0676695 0.0436592 -0.7911849 0.3641146 -0.4476597 0.4686705 -0.8768653 5 P -1.2443898 -0.3649668 -0.0676695 0.0436592 -0.7911849 -0.3641146 0.4476597 -0.4686705 -0.8768653 6 P -0.7911849 0.0436592 -0.3641146 -0.3649668 -1.2443898 -0.0676695 -0.4686705 0.4476597 -0.8768653 7 P -0.7911849 0.0436592 0.3641146 -0.3649668 -1.2443898 0.0676695 0.4686705 -0.4476597 -0.8768653 8 P -1.2443898 0.3649668 0.0676695 -0.0436592 -0.7911849 -0.3641146 -0.4476597 -0.4686705 -0.8768653 9 P -0.5934078 -0.6682169 -0.2721939 -0.5391469 -0.6400594 -0.2235945 0.1553085 0.1308819 -1.0614423 10 P -0.6400594 0.5391469 0.2235945 0.6682169 -0.5934078 -0.2721939 -0.1308819 0.1553085 -1.0614423 11 P -0.6400594 0.5391469 -0.2235945 0.6682169 -0.5934078 0.2721939 0.1308819 -0.1553085 -1.0614423 12 P -0.5934078 0.6682169 0.2721939 0.5391469 -0.6400594 -0.2235945 -0.1553085 0.1308819 -1.0614423 13 P -0.5934078 0.6682169 -0.2721939 0.5391469 -0.6400594 0.2235945 0.1553085 -0.1308819 -1.0614423 14 P -0.5934078 -0.6682169 0.2721939 -0.5391469 -0.6400594 0.2235945 -0.1553085 -0.1308819 -1.0614423 15 P -0.6400594 -0.5391469 0.2235945 -0.6682169 -0.5934078 0.2721939 -0.1308819 -0.1553085 -1.0614423 16 P -0.6400594 -0.5391469 -0.2235945 -0.6682169 -0.5934078 -0.2721939 0.1308819 0.1553085 -1.0614423 17 Cd 1.4119173 0.0966126 -0.0914469 -0.0645171 1.8571245 -0.2296103 -0.3323237 -0.1546843 1.9383077 18 Cd 1.4119173 0.0966126 0.0914469 -0.0645171 1.8571245 0.2296103 0.3323237 0.1546843 1.9383077 19 Cd 1.8571245 -0.0645171 0.2296103 0.0966126 1.4119173 0.0914469 0.1546843 0.3323237 1.9383077 20 Cd 1.8571245 0.0645171 -0.2296103 -0.0966126 1.4119173 0.0914469 -0.1546843 0.3323237 1.9383077 21 Cd 1.8571245 0.0645171 0.2296103 -0.0966126 1.4119173 -0.0914469 0.1546843 -0.3323237 1.9383077 22 Cd 1.4119173 -0.0966126 -0.0914469 0.0645171 1.8571245 0.2296103 -0.3323237 0.1546843 1.9383077 23 Cd 1.4119173 -0.0966126 0.0914469 0.0645171 1.8571245 -0.2296103 0.3323237 -0.1546843 1.9383077 24 Cd 1.8571245 -0.0645171 -0.2296103 0.0966126 1.4119173 -0.0914469 -0.1546843 -0.3323237 1.9383077 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (yyy) 0.00000001 (yyy) 0.00000001 (yyy) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 9 9 3 ] 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: 0.51, Number of G-points: 305, Lambda: 0.17 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/30) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.161 ( 0.000 -0.000 -0.000) 0.000 1.161 ( 0.000 0.000 -0.000) 0.000 1.254 ( -0.000 -0.000 -0.000) 0.000 1.279 ( 0.000 0.000 0.000) 0.000 1.713 ( 0.000 -0.000 0.000) 0.000 1.713 ( -0.000 0.000 0.000) 0.000 2.108 ( 0.000 0.000 0.000) 0.000 2.108 ( 0.000 0.000 0.000) 0.000 2.153 ( 0.000 0.000 -0.000) 0.000 2.175 ( 0.000 0.000 0.000) 0.000 2.273 ( 0.000 0.000 -0.000) 0.000 2.273 ( -0.000 0.000 0.000) 0.000 2.397 ( 0.000 0.000 0.000) 0.000 2.422 ( -0.000 0.000 0.000) 0.000 2.533 ( 0.000 -0.000 0.000) 0.000 2.573 ( 0.000 0.000 0.000) 0.000 2.573 ( 0.000 -0.000 0.000) 0.000 2.675 ( 0.000 -0.000 0.000) 0.000 2.766 ( -0.000 0.000 -0.000) 0.000 2.766 ( 0.000 0.000 0.000) 0.000 3.056 ( 0.000 0.000 -0.000) 0.000 3.462 ( 0.000 0.000 -0.000) 0.000 3.462 ( -0.000 0.000 0.000) 0.000 3.696 ( 0.000 -0.000 0.000) 0.000 4.064 ( 0.000 -0.000 -0.000) 0.000 5.295 ( 0.000 -0.000 0.000) 0.000 5.524 ( -0.000 0.000 -0.000) 0.000 5.524 ( 0.000 -0.000 -0.000) 0.000 5.630 ( 0.000 -0.000 -0.000) 0.000 6.113 ( -0.000 0.000 -0.000) 0.000 6.250 ( -0.000 0.000 -0.000) 0.000 6.394 ( 0.000 -0.000 0.000) 0.000 6.394 ( -0.000 0.000 0.000) 0.000 7.324 ( 0.000 0.000 0.000) 0.000 7.462 ( 0.000 -0.000 -0.000) 0.000 7.462 ( 0.000 -0.000 0.000) 0.000 7.574 ( 0.000 -0.000 0.000) 0.000 8.793 ( 0.000 0.000 0.000) 0.000 8.868 ( 0.000 0.000 0.000) 0.000 8.868 ( 0.000 -0.000 -0.000) 0.000 8.981 ( -0.000 0.000 0.000) 0.000 9.099 ( -0.000 0.000 0.000) 0.000 9.128 ( 0.000 -0.000 -0.000) 0.000 9.160 ( 0.000 0.000 0.000) 0.000 9.187 ( -0.000 0.000 0.000) 0.000 9.187 ( -0.000 0.000 0.000) 0.000 9.226 ( -0.000 0.000 0.000) 0.000 9.226 ( 0.000 0.000 0.000) 0.000 9.388 ( 0.000 0.000 -0.000) 0.000 9.738 ( 0.000 0.000 -0.000) 0.000 9.757 ( 0.000 0.000 0.000) 0.000 9.784 ( -0.000 0.000 -0.000) 0.000 9.784 ( -0.000 0.000 0.000) 0.000 12.244 ( 0.000 -0.000 0.000) 0.000 12.255 ( 0.000 -0.000 0.000) 0.000 12.255 ( 0.000 0.000 0.000) 0.000 12.285 ( 0.000 -0.000 0.000) 0.000 13.160 ( -0.000 0.000 -0.000) 0.000 13.190 ( -0.000 0.000 0.000) 0.000 13.190 ( 0.000 -0.000 -0.000) 0.000 13.231 ( 0.000 0.000 0.000) 0.000 13.598 ( 0.000 -0.000 0.000) 0.000 13.615 ( 0.000 -0.000 -0.000) 0.000 13.615 ( -0.000 0.000 -0.000) 0.000 13.651 ( 0.000 -0.000 0.000) 0.000 13.669 ( -0.000 0.000 0.000) 0.000 13.824 ( 0.000 0.000 0.000) 0.000 13.824 ( 0.000 0.000 0.000) 0.000 13.947 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/30) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.538 ( 24.911 0.000 0.000) 24.911 0.603 ( 27.122 0.000 0.000) 27.122 0.944 ( 40.219 0.000 0.000) 40.219 1.245 ( 5.673 0.000 0.000) 5.673 1.285 ( 9.718 0.000 0.000) 9.718 1.356 ( 10.102 0.000 0.000) 10.102 1.362 ( 8.190 0.000 0.000) 8.190 1.772 ( 4.428 0.000 0.000) 4.428 1.782 ( 6.253 0.000 0.000) 6.253 2.069 ( -0.448 0.000 0.000) 0.448 2.105 ( 0.444 0.000 0.000) 0.444 2.137 ( -2.147 0.000 0.000) 2.147 2.227 ( 2.809 0.000 0.000) 2.809 2.269 ( 0.742 0.000 0.000) 0.742 2.306 ( 1.930 0.000 0.000) 1.930 2.399 ( -0.003 0.000 0.000) 0.003 2.433 ( 0.851 0.000 0.000) 0.851 2.557 ( 1.985 0.000 0.000) 1.985 2.571 ( -0.245 0.000 0.000) 0.245 2.599 ( 1.962 0.000 0.000) 1.962 2.675 ( 0.113 0.000 0.000) 0.113 2.822 ( 4.816 0.000 0.000) 4.816 2.884 ( 10.770 0.000 0.000) 10.770 3.125 ( 6.604 0.000 0.000) 6.604 3.481 ( -0.963 0.000 0.000) 0.963 3.484 ( 2.117 0.000 0.000) 2.117 3.759 ( 5.780 0.000 0.000) 5.780 4.085 ( 2.181 0.000 0.000) 2.181 5.308 ( 0.826 0.000 0.000) 0.826 5.525 ( -0.425 0.000 0.000) 0.425 5.652 ( 1.460 0.000 0.000) 1.460 5.676 ( -1.846 0.000 0.000) 1.846 6.148 ( 3.252 0.000 0.000) 3.252 6.276 ( 2.525 0.000 0.000) 2.525 6.407 ( 2.447 0.000 0.000) 2.447 6.421 ( 0.300 0.000 0.000) 0.300 7.351 ( 2.242 0.000 0.000) 2.242 7.477 ( 1.365 0.000 0.000) 1.365 7.548 ( 0.929 0.000 0.000) 0.929 7.604 ( 2.322 0.000 0.000) 2.322 8.665 ( -10.263 0.000 0.000) 10.263 8.707 ( -11.046 0.000 0.000) 11.046 8.834 ( -2.943 0.000 0.000) 2.943 8.971 ( -2.563 0.000 0.000) 2.563 9.048 ( -4.984 0.000 0.000) 4.984 9.104 ( -0.782 0.000 0.000) 0.782 9.125 ( -5.697 0.000 0.000) 5.697 9.128 ( -0.848 0.000 0.000) 0.848 9.252 ( 2.872 0.000 0.000) 2.872 9.258 ( 2.169 0.000 0.000) 2.169 9.344 ( 8.026 0.000 0.000) 8.026 9.437 ( 3.770 0.000 0.000) 3.770 9.721 ( -1.287 0.000 0.000) 1.287 9.769 ( 1.012 0.000 0.000) 1.012 9.789 ( 0.266 0.000 0.000) 0.266 9.845 ( 0.535 0.000 0.000) 0.535 12.244 ( 0.011 0.000 0.000) 0.011 12.254 ( -0.166 0.000 0.000) 0.166 12.262 ( 0.437 0.000 0.000) 0.437 12.286 ( 0.160 0.000 0.000) 0.160 13.100 ( -5.862 0.000 0.000) 5.862 13.108 ( -7.122 0.000 0.000) 7.122 13.167 ( -2.829 0.000 0.000) 2.829 13.182 ( -3.718 0.000 0.000) 3.718 13.610 ( 1.077 0.000 0.000) 1.077 13.628 ( 1.174 0.000 0.000) 1.174 13.632 ( 1.547 0.000 0.000) 1.547 13.665 ( 1.274 0.000 0.000) 1.274 13.696 ( 1.920 0.000 0.000) 1.920 13.826 ( -0.947 0.000 0.000) 0.947 13.849 ( 2.020 0.000 0.000) 2.020 13.951 ( 0.273 0.000 0.000) 0.273 ======================= Grid point 2 (3/30) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.029 ( 21.134 0.000 0.000) 21.134 1.121 ( 21.251 0.000 0.000) 21.251 1.352 ( 5.267 0.000 0.000) 5.267 1.397 ( 6.471 0.000 0.000) 6.471 1.486 ( 9.567 0.000 0.000) 9.567 1.594 ( 12.064 0.000 0.000) 12.064 1.801 ( 9.526 0.000 0.000) 9.526 1.906 ( 22.285 0.000 0.000) 22.285 1.943 ( 7.894 0.000 0.000) 7.894 2.049 ( -3.156 0.000 0.000) 3.156 2.087 ( 0.422 0.000 0.000) 0.422 2.199 ( 5.075 0.000 0.000) 5.075 2.247 ( 1.499 0.000 0.000) 1.499 2.341 ( 3.702 0.000 0.000) 3.702 2.350 ( 2.814 0.000 0.000) 2.814 2.398 ( 0.848 0.000 0.000) 0.848 2.451 ( 0.701 0.000 0.000) 0.701 2.569 ( 0.414 0.000 0.000) 0.414 2.600 ( 1.960 0.000 0.000) 1.960 2.658 ( 3.922 0.000 0.000) 3.922 2.687 ( 1.230 0.000 0.000) 1.230 2.922 ( 3.367 0.000 0.000) 3.367 3.169 ( 14.761 0.000 0.000) 14.761 3.335 ( 12.449 0.000 0.000) 12.449 3.463 ( -0.316 0.000 0.000) 0.316 3.550 ( 4.071 0.000 0.000) 4.071 3.941 ( 11.814 0.000 0.000) 11.814 4.176 ( 7.137 0.000 0.000) 7.137 5.308 ( -1.261 0.000 0.000) 1.261 5.476 ( -4.643 0.000 0.000) 4.643 5.615 ( -3.882 0.000 0.000) 3.882 5.657 ( -1.521 0.000 0.000) 1.521 6.255 ( 7.097 0.000 0.000) 7.097 6.377 ( 7.752 0.000 0.000) 7.752 6.467 ( 4.170 0.000 0.000) 4.170 6.528 ( 8.529 0.000 0.000) 8.529 7.398 ( 1.667 0.000 0.000) 1.667 7.516 ( 2.216 0.000 0.000) 2.216 7.563 ( -0.432 0.000 0.000) 0.432 7.646 ( 0.941 0.000 0.000) 0.941 8.439 ( -9.662 0.000 0.000) 9.662 8.479 ( -9.298 0.000 0.000) 9.298 8.753 ( -4.654 0.000 0.000) 4.654 8.891 ( -4.480 0.000 0.000) 4.480 8.925 ( -6.260 0.000 0.000) 6.260 8.973 ( -8.363 0.000 0.000) 8.363 9.080 ( -1.507 0.000 0.000) 1.507 9.107 ( -1.320 0.000 0.000) 1.320 9.285 ( 0.106 0.000 0.000) 0.106 9.288 ( 0.426 0.000 0.000) 0.426 9.503 ( 6.681 0.000 0.000) 6.681 9.528 ( 4.670 0.000 0.000) 4.670 9.697 ( -0.670 0.000 0.000) 0.670 9.791 ( -0.086 0.000 0.000) 0.086 9.791 ( 0.848 0.000 0.000) 0.848 9.858 ( 0.543 0.000 0.000) 0.543 12.245 ( 0.051 0.000 0.000) 0.051 12.249 ( -0.210 0.000 0.000) 0.210 12.279 ( 1.292 0.000 0.000) 1.292 12.295 ( 0.786 0.000 0.000) 0.786 12.922 ( -9.803 0.000 0.000) 9.803 12.929 ( -9.605 0.000 0.000) 9.605 13.092 ( -3.946 0.000 0.000) 3.946 13.098 ( -4.103 0.000 0.000) 4.103 13.641 ( 1.788 0.000 0.000) 1.788 13.657 ( 1.411 0.000 0.000) 1.411 13.677 ( 2.685 0.000 0.000) 2.685 13.701 ( 2.098 0.000 0.000) 2.098 13.730 ( 1.089 0.000 0.000) 1.089 13.802 ( -1.315 0.000 0.000) 1.315 13.890 ( 1.475 0.000 0.000) 1.475 13.953 ( -0.250 0.000 0.000) 0.250 ======================= Grid point 3 (4/30) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.376 ( 10.208 0.000 0.000) 10.208 1.483 ( 13.886 0.000 0.000) 13.886 1.499 ( 4.429 0.000 0.000) 4.429 1.515 ( 10.035 0.000 0.000) 10.035 1.630 ( 3.779 0.000 0.000) 3.779 1.810 ( 7.225 0.000 0.000) 7.225 1.821 ( -1.396 0.000 0.000) 1.396 2.003 ( 0.092 0.000 0.000) 0.092 2.062 ( -2.192 0.000 0.000) 2.192 2.107 ( 7.249 0.000 0.000) 7.249 2.250 ( 1.463 0.000 0.000) 1.463 2.287 ( 3.140 0.000 0.000) 3.140 2.289 ( 3.223 0.000 0.000) 3.223 2.372 ( 0.928 0.000 0.000) 0.928 2.439 ( 5.006 0.000 0.000) 5.006 2.460 ( 0.477 0.000 0.000) 0.477 2.484 ( 2.738 0.000 0.000) 2.738 2.613 ( 3.067 0.000 0.000) 3.067 2.652 ( 3.341 0.000 0.000) 3.341 2.757 ( 5.001 0.000 0.000) 5.001 2.764 ( 7.452 0.000 0.000) 7.452 2.940 ( -1.632 0.000 0.000) 1.632 3.449 ( 10.640 0.000 0.000) 10.640 3.494 ( 3.812 0.000 0.000) 3.812 3.568 ( 8.241 0.000 0.000) 8.241 3.650 ( 5.125 0.000 0.000) 5.125 4.280 ( 20.075 0.000 0.000) 20.075 4.400 ( 13.785 0.000 0.000) 13.785 5.239 ( -5.743 0.000 0.000) 5.743 5.329 ( -9.024 0.000 0.000) 9.024 5.524 ( -4.304 0.000 0.000) 4.304 5.581 ( -5.375 0.000 0.000) 5.375 6.442 ( 9.965 0.000 0.000) 9.965 6.579 ( 5.672 0.000 0.000) 5.672 6.603 ( 13.106 0.000 0.000) 13.106 6.736 ( 10.748 0.000 0.000) 10.748 7.386 ( -4.099 0.000 0.000) 4.099 7.485 ( -7.628 0.000 0.000) 7.628 7.564 ( 2.129 0.000 0.000) 2.129 7.632 ( -1.568 0.000 0.000) 1.568 8.311 ( -1.751 0.000 0.000) 1.751 8.363 ( -1.097 0.000 0.000) 1.097 8.636 ( -6.508 0.000 0.000) 6.508 8.776 ( -9.223 0.000 0.000) 9.223 8.800 ( -3.850 0.000 0.000) 3.850 8.810 ( -5.021 0.000 0.000) 5.021 9.045 ( -1.646 0.000 0.000) 1.646 9.070 ( -2.026 0.000 0.000) 2.026 9.267 ( -1.445 0.000 0.000) 1.445 9.276 ( -1.360 0.000 0.000) 1.360 9.623 ( 4.664 0.000 0.000) 4.664 9.627 ( 4.522 0.000 0.000) 4.522 9.703 ( 1.333 0.000 0.000) 1.333 9.785 ( -0.542 0.000 0.000) 0.542 9.797 ( -0.396 0.000 0.000) 0.396 9.857 ( -0.791 0.000 0.000) 0.791 12.246 ( -0.111 0.000 0.000) 0.111 12.246 ( 0.024 0.000 0.000) 0.024 12.320 ( 2.713 0.000 0.000) 2.713 12.327 ( 2.447 0.000 0.000) 2.447 12.714 ( -9.526 0.000 0.000) 9.526 12.722 ( -9.637 0.000 0.000) 9.637 13.013 ( -3.261 0.000 0.000) 3.261 13.017 ( -3.353 0.000 0.000) 3.353 13.677 ( 1.422 0.000 0.000) 1.422 13.683 ( 0.979 0.000 0.000) 0.979 13.742 ( 3.250 0.000 0.000) 3.250 13.743 ( 0.253 0.000 0.000) 0.253 13.754 ( 2.698 0.000 0.000) 2.698 13.776 ( -0.740 0.000 0.000) 0.740 13.902 ( -0.408 0.000 0.000) 0.408 13.936 ( -1.406 0.000 0.000) 1.406 ======================= Grid point 4 (5/30) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.527 ( 5.081 0.000 0.000) 5.081 1.573 ( 1.258 0.000 0.000) 1.258 1.658 ( 4.476 0.000 0.000) 4.476 1.682 ( 2.251 0.000 0.000) 2.251 1.712 ( 4.533 0.000 0.000) 4.533 1.761 ( -3.809 0.000 0.000) 3.809 1.891 ( 3.275 0.000 0.000) 3.275 1.994 ( -4.573 0.000 0.000) 4.573 2.075 ( 5.891 0.000 0.000) 5.891 2.194 ( -4.713 0.000 0.000) 4.713 2.254 ( 5.676 0.000 0.000) 5.676 2.314 ( -0.497 0.000 0.000) 0.497 2.347 ( 2.651 0.000 0.000) 2.651 2.385 ( -0.193 0.000 0.000) 0.193 2.453 ( -0.246 0.000 0.000) 0.246 2.473 ( -2.140 0.000 0.000) 2.140 2.557 ( 4.877 0.000 0.000) 4.877 2.626 ( -1.460 0.000 0.000) 1.460 2.743 ( 5.124 0.000 0.000) 5.124 2.852 ( 3.660 0.000 0.000) 3.660 2.853 ( -3.877 0.000 0.000) 3.877 2.891 ( 0.109 0.000 0.000) 0.109 3.591 ( 3.258 0.000 0.000) 3.258 3.592 ( 3.115 0.000 0.000) 3.115 3.697 ( 4.651 0.000 0.000) 4.651 3.735 ( 1.711 0.000 0.000) 1.711 4.726 ( 16.681 0.000 0.000) 16.681 4.728 ( 20.114 0.000 0.000) 20.114 5.042 ( -12.902 0.000 0.000) 12.902 5.096 ( -13.783 0.000 0.000) 13.783 5.454 ( -1.777 0.000 0.000) 1.777 5.471 ( -3.665 0.000 0.000) 3.665 6.625 ( 5.986 0.000 0.000) 5.986 6.667 ( 1.775 0.000 0.000) 1.775 6.904 ( 14.792 0.000 0.000) 14.792 6.980 ( 12.558 0.000 0.000) 12.558 7.201 ( -12.557 0.000 0.000) 12.557 7.257 ( -12.939 0.000 0.000) 12.939 7.599 ( 1.153 0.000 0.000) 1.153 7.613 ( -0.382 0.000 0.000) 0.382 8.354 ( 4.925 0.000 0.000) 4.925 8.421 ( 5.785 0.000 0.000) 5.785 8.487 ( -7.163 0.000 0.000) 7.163 8.580 ( -8.821 0.000 0.000) 8.821 8.741 ( -1.512 0.000 0.000) 1.512 8.742 ( -1.631 0.000 0.000) 1.631 9.021 ( -0.434 0.000 0.000) 0.434 9.031 ( -1.371 0.000 0.000) 1.371 9.241 ( -0.640 0.000 0.000) 0.640 9.246 ( -1.049 0.000 0.000) 1.049 9.699 ( 2.472 0.000 0.000) 2.472 9.703 ( 2.287 0.000 0.000) 2.287 9.754 ( 3.238 0.000 0.000) 3.238 9.769 ( -0.750 0.000 0.000) 0.750 9.776 ( -1.347 0.000 0.000) 1.347 9.821 ( -2.629 0.000 0.000) 2.629 12.245 ( 0.018 0.000 0.000) 0.018 12.246 ( -0.046 0.000 0.000) 0.046 12.399 ( 4.939 0.000 0.000) 4.939 12.404 ( 4.959 0.000 0.000) 4.959 12.532 ( -7.585 0.000 0.000) 7.585 12.537 ( -7.638 0.000 0.000) 7.638 12.964 ( -1.219 0.000 0.000) 1.219 12.965 ( -1.341 0.000 0.000) 1.341 13.697 ( 0.458 0.000 0.000) 0.458 13.698 ( 0.360 0.000 0.000) 0.360 13.746 ( 0.165 0.000 0.000) 0.165 13.753 ( -0.591 0.000 0.000) 0.591 13.813 ( 3.245 0.000 0.000) 3.245 13.827 ( 3.378 0.000 0.000) 3.378 13.873 ( -2.242 0.000 0.000) 2.242 13.892 ( -2.677 0.000 0.000) 2.677 ======================= Grid point 10 (6/30) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.714 ( 15.634 15.634 0.000) 22.110 0.761 ( 16.306 16.306 0.000) 23.060 1.239 ( 11.361 11.361 0.000) 16.067 1.329 ( 5.368 5.368 0.000) 7.592 1.387 ( 4.949 4.949 0.000) 7.000 1.438 ( 6.136 6.136 0.000) 8.678 1.449 ( 21.292 21.292 0.000) 30.111 1.732 ( 0.792 0.792 0.000) 1.120 1.891 ( 4.789 4.789 0.000) 6.773 2.101 ( -0.892 -0.892 0.000) 1.261 2.118 ( 1.151 1.151 0.000) 1.628 2.132 ( 3.498 3.498 0.000) 4.947 2.260 ( 3.365 3.365 0.000) 4.759 2.273 ( -0.025 -0.025 0.000) 0.036 2.329 ( 2.031 2.031 0.000) 2.872 2.380 ( -1.028 -1.028 0.000) 1.454 2.467 ( 2.343 2.343 0.000) 3.314 2.561 ( 0.475 0.475 0.000) 0.671 2.565 ( -0.196 -0.196 0.000) 0.277 2.602 ( 0.617 0.617 0.000) 0.873 2.688 ( 0.949 0.949 0.000) 1.342 2.891 ( 5.585 5.585 0.000) 7.899 2.960 ( 6.470 6.470 0.000) 9.150 3.208 ( 8.315 8.315 0.000) 11.759 3.446 ( -1.109 -1.109 0.000) 1.569 3.532 ( 1.930 1.930 0.000) 2.729 3.808 ( 4.959 4.959 0.000) 7.013 4.102 ( 2.284 2.284 0.000) 3.230 5.317 ( 0.155 0.155 0.000) 0.220 5.520 ( -0.696 -0.696 0.000) 0.984 5.623 ( -3.297 -3.297 0.000) 4.662 5.659 ( 0.239 0.239 0.000) 0.338 6.226 ( 5.042 5.042 0.000) 7.131 6.284 ( 0.553 0.553 0.000) 0.782 6.385 ( 2.159 2.159 0.000) 3.054 6.487 ( 4.265 4.265 0.000) 6.032 7.380 ( 2.417 2.417 0.000) 3.418 7.494 ( 1.291 1.291 0.000) 1.825 7.566 ( 1.247 1.247 0.000) 1.764 7.619 ( 1.754 1.754 0.000) 2.481 8.570 ( -8.440 -8.440 0.000) 11.935 8.626 ( -8.096 -8.096 0.000) 11.449 8.741 ( -5.535 -5.535 0.000) 7.827 8.873 ( -6.115 -6.115 0.000) 8.648 9.056 ( -2.436 -2.436 0.000) 3.445 9.072 ( -1.231 -1.231 0.000) 1.742 9.077 ( -2.195 -2.195 0.000) 3.105 9.129 ( -2.966 -2.966 0.000) 4.195 9.308 ( 4.573 4.573 0.000) 6.466 9.360 ( 4.259 4.259 0.000) 6.023 9.368 ( 4.982 4.982 0.000) 7.046 9.479 ( 3.382 3.382 0.000) 4.783 9.728 ( -0.280 -0.280 0.000) 0.396 9.777 ( -0.051 -0.051 0.000) 0.073 9.784 ( 0.986 0.986 0.000) 1.395 9.838 ( -0.142 -0.142 0.000) 0.201 12.247 ( 0.212 0.212 0.000) 0.300 12.259 ( 0.304 0.304 0.000) 0.430 12.264 ( 0.399 0.399 0.000) 0.564 12.288 ( 0.291 0.291 0.000) 0.412 13.062 ( -4.210 -4.210 0.000) 5.953 13.078 ( -4.664 -4.664 0.000) 6.595 13.102 ( -3.648 -3.648 0.000) 5.159 13.128 ( -4.115 -4.115 0.000) 5.819 13.620 ( 0.987 0.987 0.000) 1.396 13.640 ( 1.020 1.020 0.000) 1.442 13.640 ( 0.974 0.974 0.000) 1.377 13.675 ( 0.936 0.936 0.000) 1.324 13.723 ( 1.885 1.885 0.000) 2.665 13.838 ( 0.500 0.500 0.000) 0.708 13.852 ( 0.519 0.519 0.000) 0.734 13.952 ( 0.034 0.034 0.000) 0.048 ======================= Grid point 11 (7/30) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.097 ( 17.843 5.614 0.000) 18.706 1.147 ( 18.487 4.775 0.000) 19.094 1.393 ( 5.442 4.048 0.000) 6.783 1.434 ( 5.526 3.312 0.000) 6.443 1.553 ( 8.385 2.349 0.000) 8.708 1.592 ( 9.567 2.441 0.000) 9.874 1.767 ( 3.029 -2.011 0.000) 3.636 1.913 ( 8.501 1.029 0.000) 8.563 1.972 ( 3.677 -1.590 0.000) 4.007 2.093 ( -2.711 4.246 0.000) 5.038 2.168 ( 12.310 10.709 0.000) 16.316 2.253 ( 2.240 3.000 0.000) 3.745 2.264 ( 3.799 -0.507 0.000) 3.832 2.352 ( -0.517 -0.028 0.000) 0.518 2.360 ( 4.719 2.309 0.000) 5.254 2.412 ( 5.274 3.266 0.000) 6.203 2.508 ( 1.150 3.563 0.000) 3.744 2.558 ( 0.711 0.093 0.000) 0.717 2.601 ( 2.325 -0.760 0.000) 2.446 2.629 ( 2.453 -0.915 0.000) 2.618 2.710 ( 1.300 1.504 0.000) 1.988 2.983 ( 2.075 4.706 0.000) 5.143 3.135 ( 9.355 -1.950 0.000) 9.556 3.415 ( -1.244 -3.171 0.000) 3.406 3.472 ( 14.610 10.741 0.000) 18.133 3.592 ( 4.267 3.081 0.000) 5.263 3.974 ( 11.004 3.238 0.000) 11.471 4.199 ( 7.268 2.504 0.000) 7.687 5.299 ( -2.064 -1.101 0.000) 2.339 5.464 ( -5.194 -1.319 0.000) 5.358 5.554 ( -3.379 -4.815 0.000) 5.882 5.639 ( -2.518 -1.850 0.000) 3.125 6.304 ( 4.539 2.816 0.000) 5.342 6.387 ( 8.353 2.542 0.000) 8.731 6.491 ( 6.983 3.632 0.000) 7.871 6.619 ( 8.159 6.812 0.000) 10.629 7.432 ( 1.862 2.992 0.000) 3.524 7.525 ( 1.397 0.651 0.000) 1.541 7.587 ( 0.218 2.169 0.000) 2.179 7.656 ( 0.885 0.884 0.000) 1.251 8.368 ( -8.991 -6.486 0.000) 11.086 8.429 ( -8.456 -4.663 0.000) 9.656 8.634 ( -5.126 -8.950 0.000) 10.314 8.754 ( -5.054 -8.136 0.000) 9.578 8.949 ( -6.447 0.224 0.000) 6.450 8.975 ( -7.192 0.398 0.000) 7.203 9.054 ( -1.256 -2.537 0.000) 2.831 9.081 ( -1.515 -3.060 0.000) 3.414 9.385 ( 2.181 7.290 0.000) 7.609 9.398 ( 1.287 7.968 0.000) 8.071 9.519 ( 6.509 1.518 0.000) 6.684 9.560 ( 4.164 2.820 0.000) 5.028 9.715 ( -0.487 1.414 0.000) 1.496 9.780 ( 0.434 -0.032 0.000) 0.435 9.807 ( 0.533 0.659 0.000) 0.848 9.845 ( 0.740 -0.998 0.000) 1.243 12.253 ( 0.341 0.775 0.000) 0.846 12.263 ( 0.190 1.197 0.000) 1.212 12.285 ( 1.578 0.567 0.000) 1.677 12.302 ( 1.099 0.716 0.000) 1.312 12.912 ( -8.921 -1.144 0.000) 8.995 12.921 ( -8.806 -0.799 0.000) 8.843 13.040 ( -3.086 -4.590 0.000) 5.531 13.049 ( -3.411 -4.263 0.000) 5.460 13.649 ( 1.694 0.801 0.000) 1.874 13.663 ( 1.229 0.679 0.000) 1.404 13.680 ( 2.486 0.321 0.000) 2.507 13.703 ( 1.709 0.393 0.000) 1.754 13.756 ( 1.116 1.836 0.000) 2.148 13.821 ( -1.323 1.613 0.000) 2.086 13.882 ( 1.381 -0.736 0.000) 1.565 13.949 ( -0.408 -0.341 0.000) 0.532 ======================= Grid point 12 (8/30) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.403 ( 9.993 2.310 0.000) 10.257 1.476 ( 11.403 -0.127 0.000) 11.403 1.532 ( 8.306 1.895 0.000) 8.519 1.552 ( 6.260 4.883 0.000) 7.939 1.695 ( 4.648 3.738 0.000) 5.964 1.757 ( 2.721 -0.608 0.000) 2.788 1.860 ( 7.567 -2.460 0.000) 7.957 1.945 ( -0.425 -3.405 0.000) 3.431 1.991 ( -3.332 -2.348 0.000) 4.076 2.080 ( 3.333 -0.477 0.000) 3.367 2.263 ( 0.927 1.878 0.000) 2.095 2.318 ( -0.192 -2.658 0.000) 2.665 2.347 ( 2.542 3.260 0.000) 4.134 2.365 ( 1.937 2.051 0.000) 2.821 2.466 ( 3.239 3.269 0.000) 4.601 2.509 ( -0.803 2.258 0.000) 2.397 2.537 ( 3.071 4.004 0.000) 5.046 2.608 ( 3.075 0.345 0.000) 3.095 2.681 ( 2.969 2.308 0.000) 3.761 2.713 ( 5.863 -2.442 0.000) 6.351 2.776 ( 6.577 0.909 0.000) 6.639 2.978 ( -2.250 2.555 0.000) 3.404 3.312 ( 6.794 -7.786 0.000) 10.334 3.402 ( 0.758 -7.064 0.000) 7.104 3.697 ( 7.043 6.473 0.000) 9.566 3.763 ( 9.707 9.965 0.000) 13.911 4.292 ( 18.972 1.184 0.000) 19.008 4.413 ( 12.740 1.309 0.000) 12.807 5.218 ( -5.996 -2.019 0.000) 6.327 5.306 ( -9.454 -2.162 0.000) 9.698 5.476 ( -3.775 -4.266 0.000) 5.696 5.550 ( -5.604 -2.887 0.000) 6.304 6.454 ( 8.936 0.921 0.000) 8.984 6.577 ( 8.111 2.391 0.000) 8.457 6.672 ( 10.782 4.459 0.000) 11.668 6.813 ( 9.820 6.510 0.000) 11.782 7.417 ( -4.683 2.614 0.000) 5.363 7.486 ( -6.980 0.260 0.000) 6.984 7.594 ( 1.568 2.490 0.000) 2.942 7.647 ( -0.975 1.219 0.000) 1.561 8.252 ( -1.294 -5.466 0.000) 5.617 8.333 ( 0.014 -2.740 0.000) 2.740 8.522 ( -5.427 -9.180 0.000) 10.664 8.666 ( -3.047 -7.742 0.000) 8.320 8.787 ( -9.015 0.831 0.000) 9.053 8.816 ( -7.018 0.217 0.000) 7.021 9.024 ( -1.386 -2.065 0.000) 2.487 9.046 ( -1.813 -2.382 0.000) 2.993 9.402 ( -0.219 9.868 0.000) 9.870 9.409 ( -0.218 9.782 0.000) 9.785 9.632 ( 4.249 1.133 0.000) 4.398 9.652 ( 4.357 2.080 0.000) 4.828 9.722 ( 1.281 1.711 0.000) 2.137 9.786 ( -0.071 0.289 0.000) 0.297 9.807 ( -0.391 0.804 0.000) 0.894 9.854 ( -0.236 -0.225 0.000) 0.326 12.260 ( 0.337 1.479 0.000) 1.517 12.267 ( 0.195 1.807 0.000) 1.818 12.332 ( 2.980 1.113 0.000) 3.181 12.341 ( 2.787 1.365 0.000) 3.103 12.719 ( -8.942 0.388 0.000) 8.951 12.728 ( -9.010 0.603 0.000) 9.030 12.977 ( -2.628 -3.251 0.000) 4.180 12.982 ( -2.760 -3.080 0.000) 4.136 13.684 ( 1.388 0.700 0.000) 1.554 13.687 ( 1.048 0.500 0.000) 1.161 13.737 ( 2.314 0.008 0.000) 2.314 13.747 ( 2.495 0.164 0.000) 2.500 13.775 ( 1.186 1.550 0.000) 1.951 13.792 ( -1.208 1.374 0.000) 1.829 13.895 ( -0.333 -0.699 0.000) 0.775 13.931 ( -1.390 -0.454 0.000) 1.463 ======================= Grid point 13 (9/30) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.546 ( 4.742 1.473 0.000) 4.965 1.595 ( 0.754 1.379 0.000) 1.572 1.677 ( 5.750 2.631 0.000) 6.324 1.717 ( 5.591 0.379 0.000) 5.604 1.749 ( 0.800 4.330 0.000) 4.404 1.762 ( -1.573 0.620 0.000) 1.691 1.891 ( -1.650 -1.603 0.000) 2.300 1.918 ( -1.752 -4.727 0.000) 5.041 2.057 ( 5.949 -0.656 0.000) 5.985 2.124 ( -0.095 -2.577 0.000) 2.579 2.285 ( 1.119 0.429 0.000) 1.198 2.308 ( -0.864 -1.445 0.000) 1.683 2.379 ( 1.545 2.458 0.000) 2.903 2.394 ( 0.616 1.365 0.000) 1.497 2.484 ( -1.065 1.766 0.000) 2.062 2.487 ( -0.812 1.581 0.000) 1.777 2.590 ( 2.818 2.096 0.000) 3.511 2.635 ( -0.835 0.787 0.000) 1.147 2.749 ( 4.160 0.638 0.000) 4.209 2.796 ( 1.677 -2.684 0.000) 3.165 2.874 ( 1.109 -0.205 0.000) 1.128 2.909 ( -3.234 1.287 0.000) 3.481 3.415 ( 2.969 -10.526 0.000) 10.936 3.434 ( 1.068 -10.451 0.000) 10.505 3.840 ( 5.446 8.195 0.000) 9.840 3.885 ( 1.713 9.324 0.000) 9.480 4.715 ( 17.095 -0.950 0.000) 17.122 4.716 ( 17.730 -0.917 0.000) 17.753 5.021 ( -12.730 -1.933 0.000) 12.876 5.069 ( -13.492 -2.450 0.000) 13.713 5.415 ( -1.365 -3.543 0.000) 3.797 5.439 ( -3.775 -3.051 0.000) 4.854 6.630 ( 6.352 0.614 0.000) 6.382 6.683 ( 1.545 1.815 0.000) 2.384 6.942 ( 13.855 2.996 0.000) 14.175 7.029 ( 10.820 4.479 0.000) 11.711 7.225 ( -12.300 2.024 0.000) 12.465 7.273 ( -11.844 1.614 0.000) 11.953 7.627 ( 1.170 2.336 0.000) 2.612 7.639 ( -0.093 2.187 0.000) 2.189 8.294 ( 4.281 -5.808 0.000) 7.215 8.391 ( -1.326 -6.631 0.000) 6.763 8.428 ( 2.546 -1.701 0.000) 3.062 8.590 ( -9.096 0.767 0.000) 9.128 8.637 ( 0.403 -5.616 0.000) 5.631 8.691 ( -4.568 -2.218 0.000) 5.078 9.003 ( -0.362 -1.721 0.000) 1.758 9.012 ( -1.171 -1.838 0.000) 2.179 9.393 ( -0.251 11.139 0.000) 11.142 9.397 ( -0.582 11.129 0.000) 11.144 9.703 ( 2.539 0.749 0.000) 2.647 9.723 ( 1.541 1.429 0.000) 2.101 9.768 ( 2.756 1.271 0.000) 3.035 9.777 ( -0.367 0.922 0.000) 0.993 9.792 ( -0.781 1.404 0.000) 1.606 9.829 ( -2.166 0.737 0.000) 2.288 12.267 ( 0.243 2.036 0.000) 2.050 12.269 ( -0.008 2.150 0.000) 2.150 12.415 ( 5.015 1.466 0.000) 5.225 12.423 ( 5.032 1.742 0.000) 5.325 12.546 ( -7.323 1.257 0.000) 7.430 12.554 ( -7.336 1.515 0.000) 7.490 12.938 ( -0.970 -2.407 0.000) 2.596 12.940 ( -1.145 -2.348 0.000) 2.613 13.703 ( 0.501 0.619 0.000) 0.797 13.705 ( 0.423 0.666 0.000) 0.789 13.756 ( 0.332 0.854 0.000) 0.916 13.767 ( -0.815 1.190 0.000) 1.443 13.811 ( 3.087 -0.174 0.000) 3.092 13.828 ( 3.051 0.135 0.000) 3.054 13.868 ( -2.104 -0.471 0.000) 2.156 13.889 ( -2.542 -0.287 0.000) 2.558 ======================= Grid point 20 (10/30) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.269 ( 10.406 10.406 0.000) 14.717 1.310 ( 9.104 9.104 0.000) 12.875 1.477 ( 3.179 3.179 0.000) 4.496 1.538 ( 6.334 6.334 0.000) 8.958 1.621 ( 5.573 5.573 0.000) 7.881 1.675 ( 4.419 4.419 0.000) 6.250 1.761 ( 1.309 1.309 0.000) 1.851 1.924 ( 0.059 0.059 0.000) 0.084 1.937 ( -0.719 -0.719 0.000) 1.016 2.180 ( 0.636 0.636 0.000) 0.900 2.228 ( 0.220 0.220 0.000) 0.311 2.297 ( 1.213 1.213 0.000) 1.716 2.329 ( 3.163 3.163 0.000) 4.474 2.367 ( 0.993 0.993 0.000) 1.405 2.481 ( 3.912 3.912 0.000) 5.532 2.528 ( 8.536 8.536 0.000) 12.072 2.541 ( -0.143 -0.143 0.000) 0.202 2.583 ( 2.020 2.020 0.000) 2.856 2.609 ( 2.455 2.455 0.000) 3.472 2.659 ( 4.537 4.537 0.000) 6.417 2.735 ( 0.903 0.903 0.000) 1.278 3.068 ( 0.909 0.909 0.000) 1.286 3.105 ( 0.737 0.737 0.000) 1.042 3.325 ( -4.857 -4.857 0.000) 6.868 3.679 ( 5.711 5.711 0.000) 8.076 3.760 ( 15.027 15.027 0.000) 21.251 4.085 ( 7.570 7.570 0.000) 10.706 4.291 ( 6.191 6.191 0.000) 8.756 5.253 ( -3.407 -3.407 0.000) 4.818 5.407 ( -4.940 -4.940 0.000) 6.986 5.441 ( -5.007 -5.007 0.000) 7.081 5.575 ( -4.242 -4.242 0.000) 5.999 6.363 ( 4.267 4.267 0.000) 6.034 6.508 ( 7.775 7.775 0.000) 10.996 6.609 ( 7.053 7.053 0.000) 9.975 6.788 ( 8.828 8.828 0.000) 12.484 7.504 ( 2.973 2.973 0.000) 4.204 7.534 ( -0.083 -0.083 0.000) 0.117 7.635 ( 1.605 1.605 0.000) 2.270 7.668 ( -0.265 -0.265 0.000) 0.374 8.204 ( -7.545 -7.545 0.000) 10.670 8.305 ( -5.685 -5.685 0.000) 8.039 8.461 ( -6.672 -6.672 0.000) 9.436 8.611 ( -5.073 -5.073 0.000) 7.175 8.927 ( -3.131 -3.131 0.000) 4.428 8.973 ( -4.274 -4.274 0.000) 6.044 8.983 ( -2.426 -2.426 0.000) 3.431 8.990 ( -2.683 -2.683 0.000) 3.795 9.526 ( 5.404 5.404 0.000) 7.643 9.551 ( 4.733 4.733 0.000) 6.693 9.570 ( 4.361 4.361 0.000) 6.168 9.632 ( 3.657 3.657 0.000) 5.172 9.742 ( 1.085 1.085 0.000) 1.534 9.795 ( 0.923 0.923 0.000) 1.305 9.821 ( 0.521 0.521 0.000) 0.737 9.829 ( 0.154 0.154 0.000) 0.217 12.276 ( 1.341 1.341 0.000) 1.897 12.297 ( 1.606 1.606 0.000) 2.272 12.305 ( 1.694 1.694 0.000) 2.396 12.328 ( 1.840 1.840 0.000) 2.602 12.856 ( -4.739 -4.739 0.000) 6.703 12.884 ( -4.212 -4.212 0.000) 5.956 12.929 ( -4.084 -4.084 0.000) 5.776 12.953 ( -3.723 -3.723 0.000) 5.265 13.674 ( 1.505 1.505 0.000) 2.128 13.686 ( 1.154 1.154 0.000) 1.633 13.697 ( 1.619 1.619 0.000) 2.290 13.719 ( 1.110 1.110 0.000) 1.569 13.790 ( 1.156 1.156 0.000) 1.636 13.851 ( 0.027 0.027 0.000) 0.038 13.864 ( -0.020 -0.020 0.000) 0.029 13.938 ( -0.681 -0.681 0.000) 0.963 ======================= Grid point 21 (11/30) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.470 ( 7.043 3.831 0.000) 8.018 1.505 ( 8.874 2.772 0.000) 9.297 1.543 ( 3.836 -1.211 0.000) 4.023 1.687 ( 7.284 6.903 0.000) 10.036 1.737 ( 2.518 -0.267 0.000) 2.532 1.779 ( 5.450 -0.670 0.000) 5.491 1.794 ( 1.716 2.497 0.000) 3.030 1.918 ( -0.481 0.329 0.000) 0.583 1.951 ( 2.580 -0.006 0.000) 2.580 2.153 ( -0.749 4.780 0.000) 4.839 2.258 ( 1.026 -1.826 0.000) 2.094 2.310 ( 0.214 1.387 0.000) 1.403 2.383 ( 1.772 1.215 0.000) 2.148 2.394 ( 1.353 1.314 0.000) 1.886 2.523 ( -0.301 0.263 0.000) 0.399 2.529 ( 0.912 0.344 0.000) 0.975 2.593 ( -0.166 1.454 0.000) 1.463 2.635 ( 2.461 1.629 0.000) 2.952 2.670 ( 3.536 -0.732 0.000) 3.611 2.738 ( 0.040 0.698 0.000) 0.699 2.829 ( 5.926 4.552 0.000) 7.472 3.013 ( -4.161 0.164 0.000) 4.164 3.158 ( 2.354 -6.612 0.000) 7.018 3.233 ( -3.138 -8.503 0.000) 9.064 3.840 ( 9.151 7.831 0.000) 12.044 4.019 ( 7.734 13.633 0.000) 15.674 4.326 ( 15.700 1.844 0.000) 15.808 4.459 ( 9.762 3.178 0.000) 10.267 5.151 ( -6.421 -4.353 0.000) 7.757 5.241 ( -9.986 -3.900 0.000) 10.721 5.358 ( -3.336 -6.641 0.000) 7.431 5.464 ( -6.062 -5.167 0.000) 7.965 6.497 ( 7.904 3.534 0.000) 8.657 6.675 ( 6.751 6.335 0.000) 9.258 6.780 ( 9.420 5.448 0.000) 10.882 6.976 ( 8.688 8.266 0.000) 11.992 7.466 ( -6.574 0.755 0.000) 6.618 7.506 ( -5.611 2.145 0.000) 6.007 7.639 ( 0.737 0.601 0.000) 0.951 7.667 ( 0.511 0.032 0.000) 0.512 8.114 ( -0.478 -5.962 0.000) 5.981 8.252 ( 0.490 -4.149 0.000) 4.178 8.355 ( -2.823 -5.145 0.000) 5.868 8.545 ( -1.064 -3.365 0.000) 3.529 8.801 ( -8.400 0.283 0.000) 8.405 8.824 ( -7.226 0.069 0.000) 7.227 8.955 ( -0.873 -4.418 0.000) 4.503 8.970 ( -0.895 -4.690 0.000) 4.774 9.603 ( 1.964 8.352 0.000) 8.580 9.609 ( 1.886 8.272 0.000) 8.485 9.671 ( 3.770 2.490 0.000) 4.518 9.708 ( 3.580 3.120 0.000) 4.749 9.767 ( 1.394 2.244 0.000) 2.642 9.803 ( 0.116 1.400 0.000) 1.405 9.828 ( 0.382 1.062 0.000) 1.129 9.852 ( 0.924 0.140 0.000) 0.935 12.305 ( 1.295 2.644 0.000) 2.944 12.320 ( 0.892 3.179 0.000) 3.302 12.364 ( 3.600 1.800 0.000) 4.025 12.383 ( 3.424 2.541 0.000) 4.264 12.723 ( -7.054 -0.266 0.000) 7.059 12.743 ( -7.380 0.665 0.000) 7.410 12.886 ( -1.222 -5.085 0.000) 5.230 12.900 ( -1.732 -4.336 0.000) 4.669 13.706 ( 1.244 1.323 0.000) 1.816 13.707 ( 0.976 1.332 0.000) 1.651 13.743 ( 2.259 0.601 0.000) 2.338 13.753 ( 2.172 0.437 0.000) 2.216 13.806 ( 0.656 1.197 0.000) 1.365 13.825 ( -1.488 1.434 0.000) 2.067 13.874 ( -0.088 -1.174 0.000) 1.177 13.918 ( -1.268 -0.675 0.000) 1.437 ======================= Grid point 22 (12/30) ======================= q-point: ( 0.44 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.580 ( 4.480 1.158 0.000) 4.627 1.630 ( 2.301 -0.861 0.000) 2.457 1.633 ( 3.274 -1.844 0.000) 3.758 1.697 ( -3.941 -6.165 0.000) 7.317 1.815 ( 4.040 5.189 0.000) 6.576 1.838 ( 1.577 3.972 0.000) 4.274 1.869 ( 2.452 2.798 0.000) 3.720 1.902 ( -1.179 1.658 0.000) 2.035 2.048 ( 5.458 0.506 0.000) 5.482 2.134 ( -2.158 2.119 0.000) 3.024 2.280 ( 1.293 0.132 0.000) 1.299 2.305 ( -0.758 0.267 0.000) 0.803 2.406 ( 0.409 0.446 0.000) 0.605 2.408 ( 0.209 0.485 0.000) 0.528 2.512 ( 0.165 0.799 0.000) 0.816 2.536 ( -1.433 2.412 0.000) 2.805 2.600 ( 2.266 -1.212 0.000) 2.570 2.655 ( -1.706 0.489 0.000) 1.774 2.747 ( 3.184 -1.387 0.000) 3.473 2.763 ( 2.807 -0.258 0.000) 2.819 2.863 ( -0.824 -0.567 0.000) 1.001 2.913 ( -4.814 -1.343 0.000) 4.998 3.195 ( 1.070 -9.882 0.000) 9.939 3.205 ( -0.190 -10.701 0.000) 10.703 4.020 ( 6.694 9.085 0.000) 11.284 4.094 ( -0.134 10.543 0.000) 10.544 4.685 ( 16.417 -1.827 0.000) 16.518 4.700 ( 13.115 -0.408 0.000) 13.121 4.964 ( -11.525 -3.390 0.000) 12.013 5.001 ( -12.737 -3.683 0.000) 13.258 5.311 ( -0.683 -6.241 0.000) 6.278 5.346 ( -4.151 -5.603 0.000) 6.973 6.664 ( 6.932 2.845 0.000) 7.493 6.747 ( -0.322 4.270 0.000) 4.282 7.011 ( 11.981 3.209 0.000) 12.403 7.150 ( 7.982 6.435 0.000) 10.253 7.265 ( -11.459 1.372 0.000) 11.541 7.330 ( -9.142 3.620 0.000) 9.833 7.666 ( 1.117 0.078 0.000) 1.119 7.677 ( 0.130 0.211 0.000) 0.247 8.152 ( 3.123 -5.321 0.000) 6.170 8.222 ( -3.217 -5.832 0.000) 6.661 8.416 ( 7.543 -0.436 0.000) 7.556 8.569 ( 3.250 -1.011 0.000) 3.403 8.605 ( -9.490 0.424 0.000) 9.500 8.678 ( -6.452 0.340 0.000) 6.461 8.944 ( -0.132 -3.983 0.000) 3.985 8.951 ( -0.730 -4.003 0.000) 4.069 9.625 ( 0.489 9.864 0.000) 9.876 9.629 ( 0.163 9.927 0.000) 9.928 9.733 ( 2.320 2.069 0.000) 3.109 9.760 ( 0.375 2.173 0.000) 2.205 9.803 ( 1.863 1.869 0.000) 2.639 9.808 ( 0.660 1.972 0.000) 2.080 9.831 ( 0.007 2.106 0.000) 2.106 9.851 ( -1.050 1.323 0.000) 1.689 12.327 ( 0.715 3.569 0.000) 3.640 12.333 ( 0.201 3.739 0.000) 3.745 12.455 ( 5.081 2.160 0.000) 5.521 12.472 ( 5.041 2.748 0.000) 5.742 12.578 ( -6.471 1.602 0.000) 6.666 12.595 ( -6.517 2.178 0.000) 6.871 12.869 ( -0.352 -3.937 0.000) 3.953 12.873 ( -0.764 -3.748 0.000) 3.825 13.723 ( 0.526 1.170 0.000) 1.283 13.725 ( 0.383 1.218 0.000) 1.277 13.775 ( 0.916 0.850 0.000) 1.250 13.795 ( -1.102 1.252 0.000) 1.668 13.808 ( 2.593 -0.153 0.000) 2.597 13.835 ( 2.087 0.521 0.000) 2.151 13.855 ( -1.656 -0.699 0.000) 1.798 13.883 ( -2.106 -0.251 0.000) 2.121 ======================= Grid point 30 (13/30) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.503 ( -1.361 -1.361 0.000) 1.925 1.552 ( 3.270 3.270 0.000) 4.624 1.572 ( 2.381 2.381 0.000) 3.367 1.696 ( -0.617 -0.617 0.000) 0.872 1.798 ( 3.521 3.521 0.000) 4.980 1.856 ( 5.260 5.260 0.000) 7.439 1.881 ( 5.357 5.357 0.000) 7.576 1.941 ( 1.009 1.009 0.000) 1.427 1.982 ( 2.780 2.780 0.000) 3.932 2.198 ( -0.992 -0.992 0.000) 1.403 2.262 ( 2.213 2.213 0.000) 3.129 2.325 ( -0.114 -0.114 0.000) 0.162 2.411 ( 1.311 1.311 0.000) 1.854 2.426 ( 0.926 0.926 0.000) 1.310 2.514 ( -0.385 -0.385 0.000) 0.545 2.519 ( 0.031 0.031 0.000) 0.044 2.630 ( 0.686 0.686 0.000) 0.970 2.648 ( -0.597 -0.597 0.000) 0.845 2.668 ( 1.657 1.657 0.000) 2.343 2.726 ( -1.130 -1.130 0.000) 1.598 2.904 ( 1.246 1.246 0.000) 1.761 2.958 ( -5.542 -5.542 0.000) 7.838 3.056 ( -2.724 -2.724 0.000) 3.852 3.069 ( -6.064 -6.064 0.000) 8.576 4.033 ( 9.986 9.986 0.000) 14.122 4.309 ( 10.190 10.190 0.000) 14.411 4.371 ( 5.317 5.317 0.000) 7.520 4.551 ( 5.712 5.712 0.000) 8.078 5.038 ( -6.326 -6.326 0.000) 8.946 5.135 ( -7.081 -7.081 0.000) 10.015 5.215 ( -5.554 -5.554 0.000) 7.854 5.337 ( -6.604 -6.604 0.000) 9.340 6.606 ( 6.529 6.529 0.000) 9.234 6.823 ( 6.538 6.538 0.000) 9.246 6.889 ( 5.256 5.256 0.000) 7.434 7.144 ( 7.368 7.368 0.000) 10.420 7.427 ( -4.788 -4.788 0.000) 6.771 7.545 ( -1.581 -1.581 0.000) 2.236 7.578 ( -3.247 -3.247 0.000) 4.592 7.644 ( -1.581 -1.581 0.000) 2.236 8.069 ( 1.788 1.788 0.000) 2.528 8.230 ( 1.688 1.688 0.000) 2.388 8.292 ( -0.432 -0.432 0.000) 0.610 8.520 ( 0.836 0.836 0.000) 1.182 8.764 ( -5.578 -5.578 0.000) 7.888 8.802 ( -2.734 -2.734 0.000) 3.866 8.859 ( -3.428 -3.428 0.000) 4.848 8.878 ( -2.543 -2.543 0.000) 3.596 9.729 ( 3.186 3.186 0.000) 4.506 9.736 ( 4.170 4.170 0.000) 5.898 9.744 ( 4.138 4.138 0.000) 5.852 9.776 ( 3.119 3.119 0.000) 4.411 9.805 ( 1.483 1.483 0.000) 2.097 9.838 ( 0.964 0.964 0.000) 1.363 9.850 ( 1.526 1.526 0.000) 2.158 9.865 ( 0.987 0.987 0.000) 1.396 12.364 ( 2.719 2.719 0.000) 3.846 12.396 ( 2.993 2.993 0.000) 4.233 12.405 ( 2.811 2.811 0.000) 3.975 12.447 ( 3.541 3.541 0.000) 5.007 12.693 ( -2.972 -2.972 0.000) 4.203 12.740 ( -2.581 -2.581 0.000) 3.650 12.787 ( -2.612 -2.612 0.000) 3.693 12.821 ( -2.583 -2.583 0.000) 3.654 13.733 ( 1.007 1.007 0.000) 1.424 13.737 ( 1.252 1.252 0.000) 1.770 13.766 ( 1.533 1.533 0.000) 2.169 13.767 ( 1.135 1.135 0.000) 1.605 13.824 ( 0.564 0.564 0.000) 0.797 13.840 ( -0.468 -0.468 0.000) 0.662 13.853 ( -0.356 -0.356 0.000) 0.503 13.903 ( -0.873 -0.873 0.000) 1.235 ======================= Grid point 31 (14/30) ======================= q-point: ( 0.44 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.500 ( 1.072 -4.976 0.000) 5.090 1.540 ( -2.334 -5.873 0.000) 6.319 1.652 ( 4.000 3.203 0.000) 5.124 1.704 ( -0.506 3.043 0.000) 3.085 1.867 ( 3.092 1.951 0.000) 3.656 1.917 ( -1.234 2.848 0.000) 3.104 1.960 ( 3.094 3.900 0.000) 4.978 1.977 ( 1.715 4.307 0.000) 4.636 2.071 ( 5.230 1.170 0.000) 5.359 2.164 ( -2.689 0.489 0.000) 2.733 2.284 ( 0.108 -0.422 0.000) 0.436 2.302 ( -1.646 -0.754 0.000) 1.810 2.424 ( 0.255 1.814 0.000) 1.832 2.430 ( -0.167 1.656 0.000) 1.664 2.523 ( 1.788 0.147 0.000) 1.794 2.565 ( 3.241 -1.209 0.000) 3.459 2.579 ( -2.857 1.584 0.000) 3.266 2.644 ( -3.319 -1.160 0.000) 3.516 2.708 ( 3.640 -3.966 0.000) 5.384 2.747 ( 2.469 0.381 0.000) 2.498 2.830 ( -4.475 -5.342 0.000) 6.969 2.863 ( -4.378 -0.678 0.000) 4.430 3.009 ( -0.315 -7.315 0.000) 7.322 3.019 ( -1.104 -6.434 0.000) 6.528 4.225 ( 7.327 10.067 0.000) 12.451 4.327 ( -2.517 11.319 0.000) 11.595 4.639 ( 13.280 -2.511 0.000) 13.515 4.709 ( 9.407 1.519 0.000) 9.528 4.877 ( -9.218 -4.825 0.000) 10.405 4.935 ( -10.915 -2.219 0.000) 11.138 5.157 ( -0.219 -8.130 0.000) 8.133 5.207 ( -4.892 -7.387 0.000) 8.860 6.754 ( 6.879 5.566 0.000) 8.849 6.862 ( -2.506 6.541 0.000) 7.005 7.058 ( 9.826 0.627 0.000) 9.846 7.265 ( -7.316 -0.303 0.000) 7.322 7.285 ( 3.684 4.492 0.000) 5.810 7.409 ( -6.628 3.552 0.000) 7.520 7.595 ( 1.288 -5.976 0.000) 6.113 7.619 ( -0.981 -4.768 0.000) 4.868 8.141 ( 3.913 3.805 0.000) 5.458 8.211 ( -2.605 4.354 0.000) 5.074 8.401 ( 8.529 -1.205 0.000) 8.614 8.574 ( 3.307 1.093 0.000) 3.483 8.597 ( -8.288 -1.563 0.000) 8.434 8.690 ( -6.207 0.799 0.000) 6.258 8.839 ( 0.243 -5.752 0.000) 5.757 8.851 ( -0.801 -5.102 0.000) 5.165 9.785 ( 1.580 2.951 0.000) 3.347 9.786 ( 1.054 4.967 0.000) 5.078 9.798 ( 1.422 5.611 0.000) 5.788 9.816 ( 0.143 3.210 0.000) 3.214 9.840 ( 1.753 1.671 0.000) 2.422 9.851 ( 0.486 1.794 0.000) 1.859 9.874 ( 0.524 1.770 0.000) 1.846 9.880 ( 0.112 1.278 0.000) 1.283 12.410 ( 1.437 4.046 0.000) 4.294 12.421 ( 0.322 4.522 0.000) 4.534 12.498 ( 4.910 1.657 0.000) 5.182 12.533 ( 4.581 2.900 0.000) 5.422 12.604 ( -4.933 0.615 0.000) 4.972 12.639 ( -5.302 1.856 0.000) 5.617 12.779 ( 0.343 -4.446 0.000) 4.459 12.790 ( -0.785 -3.929 0.000) 4.007 13.748 ( 0.477 1.134 0.000) 1.231 13.752 ( 0.212 1.182 0.000) 1.201 13.792 ( 1.152 0.779 0.000) 1.391 13.807 ( 1.882 0.117 0.000) 1.886 13.815 ( -1.108 0.605 0.000) 1.263 13.836 ( -0.517 -0.644 0.000) 0.825 13.852 ( 0.749 0.569 0.000) 0.941 13.879 ( -1.356 -0.136 0.000) 1.363 ======================= Grid point 40 (15/30) ======================= q-point: ( 0.44 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.432 ( -1.267 -1.267 0.000) 1.792 1.447 ( -2.684 -2.684 0.000) 3.796 1.722 ( 2.995 2.995 0.000) 4.235 1.751 ( 0.688 0.688 0.000) 0.973 1.918 ( 2.855 2.855 0.000) 4.038 1.969 ( 0.417 0.417 0.000) 0.590 1.987 ( 0.264 0.264 0.000) 0.373 2.020 ( -0.645 -0.645 0.000) 0.913 2.122 ( 3.809 3.809 0.000) 5.387 2.174 ( 0.168 0.168 0.000) 0.238 2.253 ( -1.618 -1.618 0.000) 2.288 2.269 ( -2.061 -2.061 0.000) 2.915 2.469 ( 2.145 2.145 0.000) 3.033 2.486 ( 2.388 2.388 0.000) 3.377 2.518 ( 0.541 0.541 0.000) 0.766 2.566 ( 0.913 0.913 0.000) 1.291 2.592 ( -3.240 -3.240 0.000) 4.582 2.601 ( -1.314 -1.314 0.000) 1.859 2.642 ( -0.089 -0.089 0.000) 0.126 2.694 ( -4.877 -4.877 0.000) 6.896 2.788 ( 2.472 2.472 0.000) 3.496 2.849 ( -1.979 -1.979 0.000) 2.799 2.901 ( -1.935 -1.935 0.000) 2.736 2.924 ( -2.955 -2.955 0.000) 4.179 4.421 ( 7.778 7.778 0.000) 10.999 4.517 ( 1.684 1.684 0.000) 2.381 4.613 ( 4.272 4.272 0.000) 6.042 4.761 ( -6.400 -6.400 0.000) 9.051 4.778 ( 5.162 5.162 0.000) 7.300 4.896 ( -3.358 -3.358 0.000) 4.749 5.003 ( -3.729 -3.729 0.000) 5.273 5.054 ( -6.268 -6.268 0.000) 8.865 6.889 ( 6.821 6.821 0.000) 9.646 7.012 ( 0.879 0.879 0.000) 1.242 7.023 ( 2.576 2.576 0.000) 3.643 7.180 ( -6.640 -6.640 0.000) 9.391 7.386 ( 4.200 4.200 0.000) 5.939 7.468 ( -1.170 -1.170 0.000) 1.655 7.482 ( -0.834 -0.834 0.000) 1.180 7.532 ( -3.038 -3.038 0.000) 4.297 8.254 ( 5.745 5.745 0.000) 8.124 8.342 ( 2.271 2.271 0.000) 3.211 8.366 ( 2.341 2.341 0.000) 3.310 8.513 ( -6.164 -6.164 0.000) 8.717 8.621 ( 3.226 3.226 0.000) 4.562 8.710 ( -1.374 -1.374 0.000) 1.944 8.719 ( -2.638 -2.638 0.000) 3.731 8.760 ( -3.125 -3.125 0.000) 4.419 9.836 ( 1.764 1.764 0.000) 2.494 9.848 ( 1.238 1.238 0.000) 1.750 9.857 ( 0.922 0.922 0.000) 1.304 9.873 ( 0.142 0.142 0.000) 0.201 9.876 ( 1.906 1.906 0.000) 2.696 9.886 ( 1.601 1.601 0.000) 2.264 9.897 ( 0.399 0.399 0.000) 0.565 9.901 ( 0.585 0.585 0.000) 0.827 12.485 ( 2.713 2.713 0.000) 3.837 12.509 ( 1.701 1.701 0.000) 2.406 12.524 ( 2.506 2.506 0.000) 3.544 12.591 ( -2.117 -2.117 0.000) 2.995 12.596 ( 3.209 3.209 0.000) 4.538 12.661 ( -1.159 -1.159 0.000) 1.640 12.698 ( -1.637 -1.637 0.000) 2.316 12.720 ( -2.405 -2.405 0.000) 3.401 13.766 ( 0.472 0.472 0.000) 0.668 13.768 ( 0.287 0.287 0.000) 0.406 13.808 ( 0.658 0.658 0.000) 0.931 13.814 ( 0.635 0.635 0.000) 0.898 13.820 ( -0.366 -0.366 0.000) 0.517 13.824 ( -0.270 -0.270 0.000) 0.382 13.863 ( 0.504 0.504 0.000) 0.713 13.874 ( -0.428 -0.428 0.000) 0.605 ======================= Grid point 81 (16/30) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.443 ( -0.000 0.000 25.758) 25.758 0.453 ( 0.000 0.000 25.664) 25.664 0.813 ( 0.000 0.000 17.271) 17.271 0.855 ( -0.000 0.000 -22.561) 22.561 0.908 ( 0.000 0.000 9.602) 9.602 1.479 ( 0.000 0.000 12.988) 12.988 1.491 ( -0.000 0.000 12.516) 12.516 1.632 ( -0.000 0.000 -34.327) 34.327 1.651 ( 0.000 0.000 -7.089) 7.089 1.661 ( 0.000 0.000 -13.193) 13.193 2.176 ( 0.000 -0.000 2.421) 2.421 2.180 ( 0.000 0.000 0.490) 0.490 2.184 ( 0.000 0.000 0.561) 0.561 2.224 ( 0.000 0.000 -2.963) 2.963 2.333 ( 0.000 0.000 3.407) 3.407 2.380 ( 0.000 0.000 -2.007) 2.007 2.440 ( 0.000 -0.000 0.173) 0.173 2.472 ( 0.000 0.000 -5.328) 5.328 2.537 ( 0.000 0.000 0.512) 0.512 2.551 ( 0.000 0.000 -1.116) 1.116 2.627 ( -0.000 0.000 2.015) 2.015 2.660 ( 0.000 0.000 -1.602) 1.602 3.117 ( 0.000 0.000 6.899) 6.899 3.273 ( 0.000 0.000 -10.843) 10.843 3.306 ( -0.000 0.000 30.485) 30.485 3.638 ( 0.000 0.000 10.392) 10.392 3.640 ( 0.000 0.000 -8.074) 8.074 3.886 ( -0.000 0.000 -17.980) 17.980 5.354 ( 0.000 0.000 5.702) 5.702 5.449 ( -0.000 -0.000 -5.041) 5.041 5.583 ( 0.000 0.000 3.140) 3.140 5.627 ( 0.000 0.000 -1.911) 1.911 6.156 ( 0.000 0.000 4.873) 4.873 6.266 ( -0.000 -0.000 -7.551) 7.551 6.502 ( -0.000 -0.000 5.316) 5.316 6.571 ( 0.000 0.000 -2.774) 2.774 7.344 ( -0.000 0.000 2.360) 2.360 7.397 ( 0.000 0.000 -3.684) 3.684 7.520 ( -0.000 0.000 2.975) 2.975 7.560 ( 0.000 0.000 -1.633) 1.633 8.800 ( 0.000 0.000 0.894) 0.894 8.825 ( -0.000 0.000 -2.003) 2.003 8.923 ( 0.000 0.000 3.201) 3.201 8.967 ( 0.000 0.000 -1.788) 1.788 9.106 ( -0.000 -0.000 1.069) 1.069 9.139 ( 0.000 0.000 -2.773) 2.773 9.168 ( -0.000 0.000 0.933) 0.933 9.190 ( 0.000 0.000 -1.553) 1.553 9.207 ( 0.000 0.000 0.473) 0.473 9.210 ( 0.000 0.000 0.008) 0.008 9.297 ( -0.000 0.000 4.562) 4.562 9.366 ( -0.000 0.000 -3.269) 3.269 9.749 ( -0.000 -0.000 1.136) 1.136 9.767 ( 0.000 0.000 0.942) 0.942 9.770 ( 0.000 0.000 -1.203) 1.203 9.782 ( 0.000 0.000 -0.624) 0.624 12.245 ( 0.000 0.000 0.078) 0.078 12.248 ( 0.000 0.000 -0.296) 0.296 12.268 ( -0.000 0.000 0.778) 0.778 12.280 ( -0.000 0.000 -0.564) 0.564 13.163 ( -0.000 -0.000 0.403) 0.403 13.173 ( 0.000 0.000 -0.823) 0.823 13.211 ( -0.000 0.000 1.182) 1.182 13.228 ( -0.000 -0.000 -0.761) 0.761 13.600 ( 0.000 0.000 0.211) 0.211 13.605 ( 0.000 0.000 -0.452) 0.452 13.628 ( 0.000 0.000 0.798) 0.798 13.641 ( 0.000 0.000 -0.766) 0.766 13.695 ( 0.000 0.000 2.561) 2.561 13.751 ( 0.000 0.000 -3.972) 3.972 13.896 ( -0.000 0.000 3.824) 3.824 13.948 ( -0.000 0.000 -2.199) 2.199 ======================= Grid point 82 (17/30) ======================= q-point: ( 0.11 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.644 ( 16.836 0.000 14.137) 21.984 0.737 ( 20.997 0.000 13.862) 25.160 0.959 ( 8.497 0.000 -19.030) 20.841 1.016 ( 14.076 0.000 -14.709) 20.358 1.302 ( 30.468 0.000 26.927) 40.662 1.546 ( 4.786 0.000 12.197) 13.102 1.567 ( 7.382 0.000 11.255) 13.460 1.715 ( 5.151 0.000 -6.815) 8.542 1.726 ( 6.161 0.000 -6.649) 9.064 1.818 ( 14.619 0.000 -25.988) 29.817 2.134 ( -2.775 0.000 0.857) 2.905 2.138 ( -1.865 0.000 0.254) 1.882 2.227 ( 2.291 0.000 0.248) 2.304 2.243 ( 1.605 0.000 -1.677) 2.321 2.343 ( 0.667 0.000 2.774) 2.853 2.383 ( 0.105 0.000 -1.763) 1.767 2.442 ( 0.972 0.000 1.169) 1.521 2.505 ( 3.540 0.000 -8.280) 9.005 2.555 ( 1.336 0.000 0.051) 1.337 2.563 ( 1.440 0.000 -1.026) 1.768 2.633 ( 0.804 0.000 2.056) 2.208 2.670 ( 1.084 0.000 -2.026) 2.298 3.156 ( 3.526 0.000 7.353) 8.155 3.305 ( 2.417 0.000 -9.413) 9.718 3.364 ( 5.081 0.000 23.933) 24.467 3.592 ( -1.362 0.000 0.233) 1.381 3.757 ( 7.470 0.000 2.357) 7.833 3.934 ( 4.666 0.000 -15.030) 15.737 5.365 ( 0.384 0.000 5.802) 5.814 5.472 ( -0.088 0.000 -5.974) 5.975 5.635 ( 2.220 0.000 0.425) 2.260 5.657 ( 1.468 0.000 -1.488) 2.090 6.194 ( 3.302 0.000 5.037) 6.023 6.301 ( 2.296 0.000 -6.873) 7.247 6.395 ( -3.190 0.000 7.404) 8.062 6.461 ( -2.316 0.000 -0.295) 2.334 7.375 ( 2.263 0.000 2.690) 3.515 7.435 ( 1.861 0.000 -3.958) 4.373 7.561 ( 2.253 0.000 1.542) 2.730 7.589 ( 2.401 0.000 -1.521) 2.842 8.670 ( -10.276 0.000 0.722) 10.301 8.690 ( -10.520 0.000 -1.457) 10.620 8.871 ( -3.308 0.000 3.616) 4.901 8.936 ( -2.986 0.000 -3.536) 4.628 9.071 ( -4.644 0.000 1.783) 4.974 9.099 ( -3.581 0.000 -1.571) 3.911 9.129 ( -2.618 0.000 1.905) 3.238 9.144 ( -3.308 0.000 0.343) 3.325 9.243 ( 3.217 0.000 -0.289) 3.229 9.250 ( 3.339 0.000 -0.847) 3.444 9.375 ( 6.058 0.000 2.800) 6.674 9.419 ( 4.338 0.000 -2.027) 4.788 9.733 ( -1.100 0.000 1.248) 1.664 9.756 ( -0.289 0.000 -1.324) 1.355 9.798 ( 1.429 0.000 0.975) 1.730 9.822 ( 1.750 0.000 -1.792) 2.505 12.245 ( 0.029 0.000 0.105) 0.109 12.249 ( 0.016 0.000 -0.314) 0.315 12.270 ( 0.262 0.000 0.701) 0.748 12.281 ( 0.186 0.000 -0.540) 0.571 13.102 ( -6.069 0.000 0.198) 6.072 13.106 ( -6.707 0.000 -0.208) 6.711 13.169 ( -3.021 0.000 0.417) 3.049 13.178 ( -3.610 0.000 -0.459) 3.639 13.612 ( 1.126 0.000 0.281) 1.160 13.619 ( 1.225 0.000 -0.535) 1.337 13.644 ( 1.450 0.000 0.833) 1.672 13.658 ( 1.407 0.000 -0.712) 1.577 13.717 ( 1.600 0.000 2.231) 2.745 13.767 ( 1.013 0.000 -3.663) 3.801 13.902 ( 0.395 0.000 3.098) 3.123 13.941 ( -0.041 0.000 -1.433) 1.434 ======================= Grid point 83 (18/30) ======================= q-point: ( 0.22 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.037 ( 18.714 0.000 2.733) 18.912 1.144 ( 13.702 0.000 -5.702) 14.841 1.204 ( 16.587 0.000 1.525) 16.657 1.333 ( 14.091 0.000 -8.984) 16.711 1.616 ( 2.144 0.000 10.225) 10.447 1.703 ( 6.645 0.000 5.755) 8.790 1.787 ( 4.668 0.000 -0.894) 4.753 1.882 ( 8.026 0.000 -6.238) 10.165 1.980 ( 20.222 0.000 7.409) 21.537 2.061 ( 1.921 0.000 -1.129) 2.228 2.082 ( 0.807 0.000 2.051) 2.204 2.161 ( 6.997 0.000 -4.375) 8.252 2.275 ( 2.834 0.000 2.607) 3.850 2.319 ( 3.729 0.000 -2.138) 4.299 2.367 ( 2.038 0.000 1.365) 2.453 2.389 ( 1.346 0.000 -1.026) 1.692 2.484 ( 3.500 0.000 4.590) 5.772 2.576 ( 1.732 0.000 0.383) 1.774 2.595 ( 1.987 0.000 -1.262) 2.353 2.634 ( 4.564 0.000 -6.655) 8.070 2.674 ( 3.562 0.000 1.007) 3.701 2.734 ( 6.949 0.000 -8.767) 11.187 3.263 ( 6.898 0.000 5.903) 9.079 3.372 ( 3.962 0.000 -6.685) 7.771 3.488 ( 5.902 0.000 11.385) 12.824 3.585 ( 1.016 0.000 0.141) 1.025 3.968 ( 12.964 0.000 4.088) 13.594 4.090 ( 10.359 0.000 -8.591) 13.458 5.348 ( -2.306 0.000 4.233) 4.820 5.429 ( -4.022 0.000 -4.658) 6.154 5.631 ( -2.729 0.000 1.492) 3.110 5.652 ( -2.018 0.000 -0.807) 2.173 6.290 ( 6.293 0.000 3.783) 7.343 6.358 ( 5.398 0.000 -3.169) 6.259 6.475 ( 7.092 0.000 1.989) 7.365 6.515 ( 7.385 0.000 -1.826) 7.607 7.420 ( 1.590 0.000 2.457) 2.927 7.473 ( 1.490 0.000 -3.467) 3.774 7.596 ( 0.652 0.000 2.447) 2.532 7.631 ( 0.961 0.000 -1.585) 1.853 8.446 ( -9.514 0.000 0.831) 9.551 8.466 ( -9.332 0.000 -1.297) 9.421 8.787 ( -4.691 0.000 3.517) 5.863 8.853 ( -4.662 0.000 -3.752) 5.984 8.941 ( -6.767 0.000 1.539) 6.940 8.966 ( -7.705 0.000 -1.036) 7.774 9.091 ( -1.731 0.000 0.977) 1.988 9.104 ( -1.611 0.000 -0.407) 1.662 9.284 ( 0.450 0.000 0.033) 0.451 9.287 ( 0.316 0.000 -0.215) 0.382 9.510 ( 6.098 0.000 0.711) 6.139 9.522 ( 5.094 0.000 -0.618) 5.131 9.713 ( -0.531 0.000 1.774) 1.852 9.751 ( -0.162 0.000 -2.493) 2.498 9.824 ( 0.815 0.000 1.670) 1.859 9.848 ( 0.764 0.000 -1.115) 1.352 12.246 ( 0.026 0.000 0.086) 0.089 12.248 ( -0.090 0.000 -0.140) 0.167 12.283 ( 1.117 0.000 0.438) 1.199 12.291 ( 0.880 0.000 -0.399) 0.966 12.924 ( -9.768 0.000 0.218) 9.771 12.928 ( -9.667 0.000 -0.187) 9.669 13.093 ( -3.963 0.000 0.142) 3.965 13.096 ( -4.053 0.000 -0.170) 4.056 13.644 ( 1.772 0.000 0.332) 1.803 13.651 ( 1.663 0.000 -0.501) 1.737 13.685 ( 2.409 0.000 0.682) 2.503 13.696 ( 2.198 0.000 -0.543) 2.265 13.743 ( 0.738 0.000 1.502) 1.673 13.776 ( -0.215 0.000 -2.198) 2.209 13.913 ( 0.514 0.000 1.987) 2.053 13.942 ( -0.119 0.000 -1.244) 1.250 ======================= Grid point 84 (19/30) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.372 ( 11.734 0.000 0.485) 11.744 1.414 ( 12.642 0.000 -4.300) 13.353 1.509 ( 10.557 0.000 2.274) 10.799 1.553 ( 6.765 0.000 -1.584) 6.948 1.659 ( 2.203 0.000 5.233) 5.678 1.755 ( -0.028 0.000 -4.967) 4.967 1.901 ( 4.641 0.000 6.807) 8.239 2.011 ( 1.738 0.000 -2.932) 3.408 2.027 ( 0.527 0.000 -0.755) 0.921 2.065 ( 2.789 0.000 -3.011) 4.104 2.262 ( 2.972 0.000 0.850) 3.091 2.280 ( 2.224 0.000 -1.021) 2.448 2.313 ( 1.082 0.000 3.114) 3.297 2.364 ( 1.105 0.000 -2.030) 2.311 2.433 ( 3.084 0.000 0.525) 3.128 2.445 ( 3.945 0.000 -0.444) 3.970 2.561 ( 0.913 0.000 5.127) 5.208 2.619 ( 0.903 0.000 -1.271) 1.559 2.654 ( 4.347 0.000 2.476) 5.003 2.720 ( 4.232 0.000 -3.491) 5.486 2.799 ( 8.029 0.000 3.480) 8.750 2.883 ( 3.772 0.000 -5.610) 6.760 3.451 ( 9.674 0.000 0.880) 9.714 3.478 ( 6.258 0.000 -1.784) 6.507 3.601 ( 5.099 0.000 2.970) 5.901 3.640 ( 3.962 0.000 -1.360) 4.189 4.309 ( 18.938 0.000 3.173) 19.202 4.369 ( 15.737 0.000 -3.275) 16.074 5.259 ( -6.439 0.000 2.193) 6.802 5.303 ( -7.978 0.000 -2.601) 8.391 5.543 ( -4.875 0.000 1.770) 5.186 5.570 ( -5.322 0.000 -1.248) 5.466 6.465 ( 9.480 0.000 2.524) 9.810 6.521 ( 8.586 0.000 -3.843) 9.407 6.660 ( 10.615 0.000 3.749) 11.257 6.715 ( 10.681 0.000 -2.459) 10.961 7.406 ( -4.348 0.000 2.192) 4.869 7.452 ( -5.450 0.000 -2.899) 6.173 7.589 ( -0.072 0.000 2.128) 2.129 7.620 ( -1.257 0.000 -1.378) 1.865 8.322 ( -1.600 0.000 1.175) 1.985 8.347 ( -1.292 0.000 -1.581) 2.042 8.668 ( -6.659 0.000 3.378) 7.467 8.733 ( -7.310 0.000 -3.754) 8.217 8.811 ( -5.042 0.000 0.543) 5.071 8.815 ( -5.452 0.000 0.146) 5.454 9.052 ( -1.823 0.000 0.738) 1.967 9.065 ( -2.001 0.000 -0.602) 2.090 9.269 ( -1.405 0.000 0.237) 1.425 9.273 ( -1.366 0.000 -0.245) 1.388 9.624 ( 4.671 0.000 0.132) 4.672 9.626 ( 4.626 0.000 -0.108) 4.628 9.716 ( 0.869 0.000 1.528) 1.758 9.750 ( 0.058 0.000 -2.320) 2.321 9.826 ( -0.667 0.000 1.721) 1.845 9.849 ( -0.755 0.000 -0.959) 1.220 12.246 ( -0.075 0.000 0.008) 0.075 12.246 ( -0.008 0.000 -0.009) 0.012 12.322 ( 2.646 0.000 0.173) 2.652 12.325 ( 2.514 0.000 -0.176) 2.520 12.716 ( -9.558 0.000 0.208) 9.560 12.720 ( -9.613 0.000 -0.200) 9.615 13.014 ( -3.281 0.000 0.094) 3.283 13.016 ( -3.327 0.000 -0.098) 3.329 13.679 ( 1.351 0.000 0.181) 1.363 13.682 ( 1.138 0.000 -0.153) 1.148 13.745 ( 2.930 0.000 0.254) 2.941 13.746 ( 0.947 0.000 0.242) 0.977 13.754 ( 1.869 0.000 0.209) 1.880 13.766 ( -0.187 0.000 -0.943) 0.961 13.912 ( -0.765 0.000 1.004) 1.263 13.929 ( -1.236 0.000 -0.793) 1.468 ======================= Grid point 85 (20/30) ======================= q-point: ( 0.44 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.542 ( 4.249 0.000 1.497) 4.505 1.565 ( 2.087 0.000 -0.946) 2.292 1.660 ( 3.509 0.000 0.559) 3.553 1.680 ( 2.433 0.000 -1.267) 2.744 1.709 ( 3.989 0.000 1.278) 4.189 1.744 ( 0.648 0.000 -1.999) 2.101 1.920 ( -0.672 0.000 3.056) 3.129 1.972 ( -3.915 0.000 -2.513) 4.652 2.105 ( 5.907 0.000 3.392) 6.812 2.174 ( 2.987 0.000 -3.724) 4.774 2.249 ( -1.015 0.000 1.472) 1.788 2.291 ( -1.290 0.000 -2.516) 2.828 2.336 ( 0.920 0.000 0.280) 0.962 2.357 ( -1.164 0.000 -2.175) 2.467 2.492 ( 2.908 0.000 4.168) 5.082 2.541 ( 1.843 0.000 0.560) 1.926 2.551 ( 0.769 0.000 2.833) 2.936 2.612 ( -1.660 0.000 -2.105) 2.681 2.736 ( 3.571 0.000 0.363) 3.590 2.779 ( 0.546 0.000 -4.250) 4.285 2.896 ( 0.675 0.000 1.402) 1.556 2.902 ( -0.029 0.000 0.632) 0.633 3.591 ( 2.995 0.000 0.035) 2.995 3.592 ( 3.048 0.000 -0.052) 3.048 3.707 ( 4.230 0.000 1.060) 4.361 3.726 ( 2.740 0.000 -0.987) 2.912 4.725 ( 17.366 0.000 -0.040) 17.366 4.726 ( 18.879 0.000 -0.130) 18.879 5.057 ( -12.858 0.000 1.495) 12.945 5.083 ( -13.324 0.000 -1.395) 13.397 5.459 ( -2.316 0.000 0.489) 2.367 5.467 ( -3.254 0.000 -0.452) 3.285 6.634 ( 5.169 0.000 1.022) 5.269 6.655 ( 3.141 0.000 -1.236) 3.375 6.923 ( 13.799 0.000 2.038) 13.948 6.961 ( 12.702 0.000 -2.019) 12.861 7.216 ( -12.437 0.000 1.595) 12.539 7.244 ( -12.682 0.000 -1.425) 12.762 7.603 ( 0.725 0.000 0.369) 0.813 7.610 ( -0.040 0.000 -0.379) 0.381 8.366 ( 4.801 0.000 1.337) 4.984 8.396 ( 4.682 0.000 -2.063) 5.117 8.518 ( -6.603 0.000 2.714) 7.139 8.561 ( -7.962 0.000 -2.053) 8.222 8.741 ( -1.603 0.000 0.075) 1.604 8.742 ( -1.688 0.000 0.010) 1.688 9.023 ( -0.682 0.000 0.291) 0.742 9.029 ( -1.150 0.000 -0.268) 1.181 9.243 ( -0.747 0.000 0.123) 0.757 9.245 ( -0.951 0.000 -0.128) 0.960 9.701 ( 2.141 0.000 0.196) 2.150 9.704 ( 2.178 0.000 -0.051) 2.178 9.753 ( 2.664 0.000 -0.073) 2.665 9.756 ( 0.908 0.000 -0.560) 1.067 9.796 ( -2.103 0.000 1.287) 2.466 9.814 ( -2.519 0.000 -0.801) 2.643 12.245 ( 0.003 0.000 0.024) 0.024 12.246 ( -0.029 0.000 -0.024) 0.038 12.400 ( 4.942 0.000 0.133) 4.944 12.403 ( 4.952 0.000 -0.135) 4.954 12.533 ( -7.597 0.000 0.149) 7.599 12.536 ( -7.624 0.000 -0.146) 7.625 12.964 ( -1.249 0.000 0.035) 1.250 12.965 ( -1.310 0.000 -0.036) 1.311 13.698 ( 0.454 0.000 0.078) 0.461 13.698 ( 0.401 0.000 0.045) 0.403 13.746 ( -0.030 0.000 0.081) 0.086 13.750 ( -0.412 0.000 -0.321) 0.522 13.817 ( 3.283 0.000 0.376) 3.304 13.824 ( 3.349 0.000 -0.342) 3.367 13.879 ( -2.366 0.000 0.553) 2.430 13.888 ( -2.582 0.000 -0.471) 2.625 ======================= Grid point 91 (21/30) ======================= q-point: ( 0.11 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.813 ( 12.558 12.558 10.912) 20.844 0.843 ( 13.201 13.201 10.045) 21.200 1.072 ( 8.215 8.215 -15.030) 18.997 1.084 ( 8.019 8.019 -15.967) 19.585 1.533 ( 7.096 7.096 13.100) 16.502 1.615 ( 14.051 14.051 12.744) 23.606 1.648 ( 6.138 6.138 13.550) 16.092 1.695 ( 3.773 3.773 -2.437) 5.866 1.816 ( 4.460 4.460 -7.796) 10.029 1.973 ( 10.441 10.441 -16.454) 22.108 2.126 ( 0.020 0.020 2.008) 2.008 2.146 ( 1.040 1.040 -0.141) 1.477 2.253 ( 2.767 2.767 -0.472) 3.941 2.258 ( 1.088 1.088 -1.059) 1.868 2.348 ( 0.827 0.827 1.638) 2.013 2.371 ( -0.553 -0.553 -1.000) 1.269 2.474 ( 2.603 2.603 1.249) 3.887 2.532 ( 1.825 1.825 -4.287) 5.004 2.561 ( 0.530 0.530 0.068) 0.752 2.591 ( 3.589 3.589 -6.791) 8.478 2.640 ( 0.763 0.763 2.599) 2.814 2.689 ( 1.885 1.885 -3.215) 4.176 3.177 ( 1.976 1.976 7.845) 8.327 3.319 ( 1.219 1.219 -8.835) 9.001 3.423 ( 5.169 5.169 18.791) 20.162 3.593 ( -0.014 -0.014 0.249) 0.250 3.819 ( 5.973 5.973 3.126) 9.007 3.976 ( 4.369 4.369 -12.614) 14.046 5.365 ( -0.478 -0.478 4.982) 5.028 5.461 ( -1.211 -1.211 -5.674) 5.926 5.636 ( -0.627 -0.627 1.472) 1.718 5.658 ( -0.142 -0.142 -0.707) 0.735 6.250 ( 4.030 4.030 2.768) 6.336 6.298 ( -0.101 -0.101 -1.472) 1.479 6.404 ( 2.711 2.711 3.705) 5.331 6.467 ( 2.466 2.466 -2.597) 4.348 7.403 ( 2.234 2.234 2.509) 4.034 7.457 ( 1.650 1.650 -3.470) 4.182 7.583 ( 1.680 1.680 1.552) 2.838 7.608 ( 1.772 1.772 -1.247) 2.799 8.578 ( -8.290 -8.290 0.984) 11.765 8.603 ( -8.089 -8.089 -1.911) 11.599 8.781 ( -5.666 -5.666 3.839) 8.885 8.845 ( -5.898 -5.898 -3.112) 8.902 9.070 ( -2.861 -2.861 0.938) 4.153 9.075 ( -2.133 -2.133 0.038) 3.017 9.083 ( -1.813 -1.813 1.307) 2.878 9.114 ( -2.871 -2.871 -1.664) 4.387 9.315 ( 4.703 4.703 0.760) 6.695 9.332 ( 4.865 4.865 -1.359) 7.013 9.413 ( 3.980 3.980 3.072) 6.412 9.459 ( 3.503 3.503 -2.149) 5.399 9.738 ( -0.124 -0.124 1.038) 1.052 9.759 ( 0.090 0.090 -1.337) 1.343 9.801 ( 0.690 0.690 1.262) 1.595 9.824 ( 0.344 0.344 -1.382) 1.465 12.248 ( 0.247 0.247 0.146) 0.378 12.252 ( 0.300 0.300 -0.373) 0.565 12.273 ( 0.363 0.363 0.701) 0.869 12.284 ( 0.317 0.317 -0.502) 0.673 13.064 ( -4.231 -4.231 0.308) 5.992 13.072 ( -4.387 -4.387 -0.518) 6.225 13.111 ( -3.895 -3.895 0.757) 5.561 13.123 ( -4.087 -4.087 -0.573) 5.808 13.622 ( 0.988 0.988 0.258) 1.421 13.629 ( 0.989 0.989 -0.514) 1.490 13.655 ( 1.023 1.023 0.909) 1.709 13.669 ( 1.012 1.012 -0.684) 1.587 13.739 ( 1.614 1.614 1.869) 2.950 13.783 ( 1.099 1.099 -3.247) 3.600 13.903 ( 0.115 0.115 2.912) 2.916 13.940 ( -0.041 -0.041 -1.448) 1.449 ======================= Grid point 92 (22/30) ======================= q-point: ( 0.22 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.119 ( 15.506 7.139 3.392) 17.404 1.192 ( 16.230 4.189 2.620) 16.965 1.251 ( 10.863 5.897 -6.046) 13.760 1.347 ( 13.137 1.743 -8.990) 16.014 1.630 ( 3.644 1.334 7.288) 8.257 1.709 ( 2.562 0.597 1.525) 3.041 1.768 ( 5.885 -0.570 4.951) 7.712 1.897 ( 3.490 -0.690 -6.270) 7.209 1.976 ( 5.617 0.949 4.495) 7.256 2.053 ( -1.427 1.423 -3.728) 4.237 2.194 ( 6.210 6.038 1.810) 8.849 2.228 ( 3.676 2.566 -2.128) 4.963 2.303 ( 4.765 2.864 2.961) 6.299 2.336 ( 2.352 1.444 -1.176) 2.999 2.389 ( 4.747 3.263 2.328) 6.212 2.412 ( 5.238 3.676 -0.258) 6.404 2.537 ( 3.368 3.545 3.827) 6.210 2.561 ( 1.335 -0.114 0.456) 1.415 2.592 ( 2.546 -0.495 0.137) 2.597 2.660 ( 2.048 1.764 -0.318) 2.721 2.685 ( 3.278 1.412 -0.477) 3.601 2.796 ( 8.456 5.459 -12.416) 15.984 3.237 ( 3.788 -1.874 6.661) 7.889 3.348 ( 1.293 -2.218 -6.241) 6.749 3.562 ( 7.699 6.431 6.839) 12.141 3.614 ( 2.828 2.649 0.612) 3.923 4.008 ( 12.027 3.969 4.683) 13.503 4.126 ( 9.816 3.546 -7.527) 12.868 5.332 ( -2.824 -1.614 3.586) 4.842 5.407 ( -4.178 -2.139 -4.789) 6.706 5.593 ( -3.439 -3.167 2.890) 5.496 5.630 ( -2.913 -2.176 -1.287) 3.857 6.325 ( 4.751 2.312 2.186) 5.718 6.365 ( 6.294 1.866 -2.195) 6.922 6.526 ( 8.137 4.991 3.577) 10.194 6.589 ( 8.290 6.286 -3.250) 10.899 7.450 ( 1.702 2.592 1.981) 3.680 7.493 ( 1.365 1.628 -2.794) 3.510 7.613 ( 0.634 1.479 2.080) 2.630 7.644 ( 0.854 1.045 -1.380) 1.930 8.379 ( -8.818 -6.175 1.252) 10.838 8.408 ( -8.542 -5.365 -1.936) 10.271 8.669 ( -5.161 -8.468 3.530) 10.526 8.728 ( -5.137 -8.187 -2.876) 10.084 8.955 ( -6.693 0.269 0.712) 6.736 8.969 ( -7.068 0.279 -0.737) 7.112 9.062 ( -1.299 -2.730 0.792) 3.126 9.075 ( -1.406 -2.967 -0.689) 3.355 9.389 ( 1.990 7.482 0.379) 7.751 9.395 ( 1.530 7.798 -0.295) 7.952 9.529 ( 5.835 1.814 1.094) 6.208 9.549 ( 4.676 2.458 -1.095) 5.395 9.728 ( -0.380 1.267 1.460) 1.970 9.758 ( -0.026 0.735 -1.871) 2.010 9.822 ( 0.858 -0.095 1.129) 1.422 9.838 ( 0.871 -0.723 -0.761) 1.364 12.255 ( 0.356 0.842 0.199) 0.936 12.259 ( 0.318 1.026 -0.309) 1.118 12.290 ( 1.371 0.672 0.492) 1.604 12.298 ( 1.170 0.720 -0.392) 1.429 12.914 ( -8.894 -1.072 0.249) 8.962 12.919 ( -8.837 -0.899 -0.238) 8.886 13.042 ( -3.162 -4.493 0.234) 5.499 13.047 ( -3.328 -4.332 -0.245) 5.468 13.652 ( 1.675 0.767 0.260) 1.860 13.658 ( 1.545 0.692 -0.411) 1.742 13.688 ( 2.120 0.374 0.727) 2.272 13.699 ( 1.843 0.407 -0.511) 1.956 13.766 ( 0.777 1.671 1.209) 2.204 13.795 ( -0.117 1.440 -2.084) 2.536 13.908 ( 0.302 -0.431 2.096) 2.161 13.938 ( -0.276 -0.358 -1.275) 1.353 ======================= Grid point 93 (23/30) ======================= q-point: ( 0.33 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.409 ( 10.829 3.119 1.335) 11.348 1.457 ( 10.389 3.788 -4.129) 11.804 1.513 ( 10.708 0.446 3.288) 11.210 1.570 ( 7.475 1.541 -2.190) 7.940 1.701 ( 3.466 3.021 2.561) 5.263 1.749 ( 1.292 0.294 -1.922) 2.334 1.898 ( 4.712 -2.661 3.245) 6.310 1.936 ( -0.313 -3.869 -1.226) 4.071 2.000 ( -0.493 -0.807 1.805) 2.038 2.054 ( 4.075 -0.065 -3.265) 5.222 2.249 ( 0.421 0.589 -0.337) 0.798 2.270 ( 0.410 -0.737 -2.527) 2.664 2.367 ( 1.122 1.693 0.643) 2.130 2.373 ( 1.725 0.938 0.200) 1.973 2.487 ( 2.882 3.925 1.507) 5.097 2.502 ( 2.029 3.472 -0.473) 4.050 2.578 ( 0.699 1.464 3.076) 3.477 2.609 ( 2.083 0.002 -0.398) 2.120 2.671 ( 3.377 0.677 0.677) 3.510 2.706 ( 2.825 -0.445 -2.056) 3.522 2.819 ( 7.556 2.195 5.323) 9.499 2.924 ( 2.094 2.923 -5.789) 6.814 3.336 ( 5.039 -7.385 2.463) 9.273 3.380 ( 2.210 -7.078 -2.330) 7.772 3.714 ( 6.980 6.872 1.777) 9.956 3.747 ( 8.291 8.571 -1.739) 12.050 4.324 ( 17.577 1.465 3.343) 17.952 4.384 ( 14.440 1.482 -3.103) 14.844 5.236 ( -6.581 -2.190 1.985) 7.214 5.278 ( -8.106 -2.328 -2.645) 8.839 5.501 ( -4.790 -3.743 2.327) 6.509 5.536 ( -5.506 -3.122 -1.592) 6.527 6.477 ( 8.813 1.181 2.520) 9.242 6.532 ( 8.571 1.866 -3.707) 9.523 6.721 ( 10.246 5.116 4.170) 12.188 6.786 ( 9.929 6.088 -3.033) 12.035 7.432 ( -4.881 2.204 1.640) 5.602 7.465 ( -5.793 1.138 -2.011) 6.237 7.611 ( 0.352 1.896 1.601) 2.507 7.636 ( -0.679 1.373 -1.179) 1.933 8.267 ( -1.115 -5.096 1.706) 5.488 8.305 ( -0.587 -3.952 -2.536) 4.733 8.563 ( -4.833 -8.141 4.017) 10.285 8.632 ( -3.957 -7.534 -3.580) 9.232 8.797 ( -8.008 0.430 0.943) 8.075 8.811 ( -7.220 0.216 -0.611) 7.249 9.030 ( -1.523 -2.154 0.637) 2.714 9.041 ( -1.730 -2.308 -0.563) 2.939 9.403 ( -0.242 9.846 0.203) 9.851 9.407 ( -0.242 9.804 -0.190) 9.809 9.637 ( 4.320 1.349 0.528) 4.556 9.647 ( 4.381 1.819 -0.517) 4.772 9.733 ( 0.898 1.521 1.255) 2.167 9.761 ( 0.227 0.991 -1.897) 2.152 9.828 ( -0.343 0.221 1.430) 1.487 9.847 ( -0.270 -0.106 -0.803) 0.854 12.262 ( 0.312 1.548 0.176) 1.589 12.265 ( 0.243 1.710 -0.196) 1.739 12.335 ( 2.920 1.191 0.248) 3.163 12.339 ( 2.825 1.315 -0.231) 3.125 12.722 ( -8.961 0.438 0.245) 8.975 12.726 ( -8.995 0.545 -0.242) 9.014 12.979 ( -2.660 -3.205 0.137) 4.167 12.981 ( -2.726 -3.120 -0.138) 4.145 13.685 ( 1.330 0.657 0.114) 1.488 13.687 ( 1.170 0.561 -0.064) 1.299 13.740 ( 2.296 -0.012 0.344) 2.322 13.746 ( 2.487 0.062 -0.181) 2.494 13.776 ( 0.690 1.534 0.218) 1.696 13.784 ( -0.521 1.416 -0.683) 1.656 13.906 ( -0.734 -0.591 1.088) 1.440 13.923 ( -1.220 -0.486 -0.835) 1.556 ======================= Grid point 94 (24/30) ======================= q-point: ( 0.44 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.564 ( 4.175 1.781 1.869) 4.909 1.592 ( 1.910 2.149 -0.878) 3.006 1.671 ( 4.174 0.961 -0.005) 4.283 1.690 ( 2.813 0.557 -1.980) 3.485 1.761 ( 2.473 3.741 1.251) 4.656 1.775 ( 1.836 2.838 0.144) 3.383 1.890 ( -2.194 -3.206 0.374) 3.902 1.907 ( -2.118 -4.559 -1.179) 5.163 2.094 ( 5.751 -0.077 3.940) 6.972 2.140 ( 2.599 -1.282 0.450) 2.933 2.240 ( -0.803 -0.378 -3.039) 3.166 2.259 ( -1.429 -1.624 -3.710) 4.295 2.381 ( 0.507 2.233 0.361) 2.318 2.389 ( -0.057 1.725 -0.566) 1.816 2.518 ( 1.229 1.664 3.351) 3.938 2.539 ( 0.412 0.526 2.707) 2.789 2.585 ( 0.934 1.717 0.055) 1.956 2.619 ( -1.179 0.612 -2.089) 2.475 2.742 ( 3.404 0.603 0.080) 3.458 2.767 ( 1.774 -0.952 -2.472) 3.188 2.894 ( 0.297 -0.202 1.583) 1.623 2.910 ( -1.824 0.517 -0.238) 1.911 3.420 ( 2.451 -10.507 0.501) 10.801 3.429 ( 1.498 -10.468 -0.494) 10.586 3.852 ( 4.718 8.512 1.252) 9.812 3.874 ( 2.850 9.076 -1.147) 9.581 4.714 ( 17.198 -0.982 -0.075) 17.226 4.715 ( 16.985 -0.939 -0.129) 17.011 5.034 ( -12.615 -2.043 1.347) 12.850 5.058 ( -13.022 -2.302 -1.228) 13.281 5.421 ( -2.057 -3.436 0.637) 4.056 5.433 ( -3.255 -3.190 -0.628) 4.600 6.643 ( 5.479 0.944 1.354) 5.722 6.669 ( 3.159 1.550 -1.451) 3.806 6.962 ( 12.407 3.208 2.184) 13.000 7.005 ( 10.833 3.910 -2.435) 11.771 7.240 ( -11.740 2.119 1.444) 12.017 7.263 ( -11.651 1.870 -1.069) 11.849 7.630 ( 0.825 2.283 0.301) 2.446 7.636 ( 0.194 2.210 -0.337) 2.244 8.309 ( 3.819 -5.719 1.661) 7.074 8.348 ( 2.214 -5.557 -2.866) 6.633 8.481 ( -1.562 -2.601 4.000) 5.020 8.547 ( -4.921 -1.636 -3.682) 6.360 8.662 ( -3.022 -3.273 1.739) 4.782 8.684 ( -4.247 -2.416 -0.821) 4.955 9.006 ( -0.578 -1.757 0.243) 1.866 9.010 ( -0.982 -1.816 -0.236) 2.078 9.394 ( -0.334 11.132 0.099) 11.138 9.396 ( -0.500 11.127 -0.113) 11.138 9.708 ( 2.158 0.842 0.504) 2.371 9.718 ( 1.616 1.152 -0.537) 2.056 9.767 ( 2.089 1.358 0.076) 2.493 9.772 ( 1.403 1.416 -0.402) 2.034 9.806 ( -1.674 0.966 1.100) 2.224 9.822 ( -2.075 0.785 -0.738) 2.338 12.267 ( 0.183 2.063 0.074) 2.072 12.269 ( 0.058 2.120 -0.076) 2.122 12.417 ( 5.009 1.532 0.210) 5.243 12.421 ( 5.017 1.670 -0.215) 5.292 12.548 ( -7.318 1.326 0.221) 7.441 12.552 ( -7.325 1.455 -0.214) 7.471 12.938 ( -1.014 -2.392 0.051) 2.599 12.939 ( -1.102 -2.363 -0.051) 2.608 13.704 ( 0.504 0.633 0.102) 0.816 13.705 ( 0.458 0.658 0.023) 0.802 13.757 ( 0.077 0.880 0.144) 0.895 13.762 ( -0.472 1.029 -0.459) 1.222 13.816 ( 3.022 -0.036 0.486) 3.060 13.824 ( 3.030 0.101 -0.391) 3.056 13.874 ( -2.235 -0.411 0.608) 2.352 13.884 ( -2.451 -0.322 -0.512) 2.524 ======================= Grid point 101 (25/30) ======================= q-point: ( 0.22 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.305 ( 9.708 9.708 4.108) 14.330 1.336 ( 8.921 8.921 2.704) 12.903 1.413 ( 6.306 6.306 -5.419) 10.435 1.434 ( 8.178 8.178 -6.887) 13.461 1.673 ( 2.906 2.906 4.039) 5.763 1.726 ( 1.413 1.413 -1.518) 2.509 1.796 ( 2.775 2.775 6.835) 7.881 1.889 ( 0.327 0.327 -3.432) 3.463 1.982 ( -0.053 -0.053 4.375) 4.376 2.088 ( 0.619 0.619 -7.595) 7.646 2.240 ( 0.775 0.775 1.190) 1.618 2.270 ( 1.302 1.302 -2.200) 2.869 2.349 ( 1.798 1.798 1.171) 2.799 2.362 ( 1.321 1.321 -0.455) 1.922 2.496 ( 2.924 2.924 1.198) 4.305 2.515 ( 2.905 2.905 -0.956) 4.218 2.582 ( 1.746 1.746 0.033) 2.469 2.584 ( 3.066 3.066 -0.128) 4.337 2.626 ( 2.301 2.301 5.434) 6.334 2.703 ( 1.155 1.155 -2.650) 3.113 2.748 ( 6.723 6.723 8.236) 12.579 2.925 ( 5.282 5.282 -10.847) 13.170 3.198 ( -1.668 -1.668 5.606) 6.082 3.284 ( -3.567 -3.567 -4.315) 6.638 3.704 ( 6.297 6.297 2.469) 9.241 3.744 ( 10.474 10.474 -1.852) 14.928 4.139 ( 8.476 8.476 5.724) 13.284 4.242 ( 7.378 7.378 -5.301) 11.703 5.276 ( -3.808 -3.808 2.642) 5.998 5.338 ( -4.529 -4.529 -4.486) 7.820 5.507 ( -4.924 -4.924 4.038) 8.050 5.559 ( -4.513 -4.513 -2.005) 6.689 6.390 ( 4.737 4.737 2.972) 7.329 6.455 ( 6.140 6.140 -4.327) 9.701 6.671 ( 8.204 8.204 5.231) 12.726 6.753 ( 8.727 8.727 -3.859) 12.931 7.510 ( 2.393 2.393 0.721) 3.460 7.525 ( 0.938 0.938 -0.896) 1.601 7.645 ( 0.931 0.931 0.959) 1.629 7.661 ( 0.062 0.062 -0.788) 0.793 8.221 ( -7.242 -7.242 2.004) 10.436 8.267 ( -6.449 -6.449 -3.201) 9.666 8.510 ( -6.003 -6.003 4.473) 9.596 8.581 ( -5.352 -5.352 -3.332) 8.269 8.935 ( -3.242 -3.242 0.865) 4.666 8.955 ( -3.527 -3.527 -1.367) 5.172 8.991 ( -2.836 -2.836 0.390) 4.030 8.993 ( -2.834 -2.834 0.154) 4.011 9.531 ( 5.280 5.280 0.509) 7.485 9.541 ( 4.992 4.992 -0.710) 7.096 9.588 ( 4.033 4.033 1.648) 5.936 9.617 ( 3.725 3.725 -1.555) 5.492 9.755 ( 1.052 1.052 1.316) 1.986 9.780 ( 0.942 0.942 -1.436) 1.958 9.826 ( 0.490 0.490 0.342) 0.773 9.829 ( 0.287 0.287 -0.068) 0.411 12.279 ( 1.388 1.388 0.354) 1.994 12.288 ( 1.503 1.503 -0.618) 2.214 12.314 ( 1.769 1.769 0.684) 2.593 12.324 ( 1.825 1.825 -0.423) 2.615 12.862 ( -4.650 -4.650 0.622) 6.605 12.875 ( -4.410 -4.410 -0.824) 6.291 12.936 ( -3.928 -3.928 0.735) 5.603 12.948 ( -3.771 -3.771 -0.532) 5.359 13.676 ( 1.484 1.484 0.218) 2.111 13.681 ( 1.385 1.385 -0.358) 1.992 13.705 ( 1.357 1.357 0.697) 2.042 13.715 ( 1.184 1.184 -0.452) 1.734 13.796 ( 0.957 0.957 0.843) 1.594 13.819 ( 0.489 0.489 -1.854) 1.979 13.898 ( -0.380 -0.380 2.137) 2.203 13.928 ( -0.610 -0.610 -1.227) 1.500 ======================= Grid point 102 (26/30) ======================= q-point: ( 0.33 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.490 ( 7.131 4.148 2.092) 8.511 1.521 ( 6.756 1.272 -0.142) 6.876 1.538 ( 6.826 1.477 1.543) 7.153 1.610 ( 6.527 2.443 -5.542) 8.904 1.760 ( 4.913 3.031 1.091) 5.875 1.779 ( 3.430 1.861 -0.775) 3.979 1.841 ( 0.575 -0.452 4.292) 4.354 1.897 ( -0.140 0.249 -2.197) 2.216 1.998 ( 2.616 1.175 5.110) 5.860 2.104 ( 1.920 3.328 -6.005) 7.129 2.249 ( -0.197 -0.208 0.738) 0.792 2.283 ( -0.052 1.130 -2.489) 2.735 2.388 ( 1.439 1.025 0.401) 1.812 2.393 ( 1.351 1.141 -0.149) 1.775 2.527 ( 0.033 -0.252 0.368) 0.447 2.531 ( 1.057 -0.251 -0.011) 1.086 2.620 ( -0.037 1.964 1.960) 2.775 2.634 ( 2.082 1.721 -0.164) 2.706 2.673 ( 3.042 0.014 1.182) 3.264 2.714 ( 0.288 0.403 -2.569) 2.616 2.884 ( 3.493 3.185 5.316) 7.114 2.972 ( -1.144 1.044 -4.367) 4.633 3.181 ( 0.301 -7.026 2.179) 7.362 3.217 ( -2.124 -8.001 -1.776) 8.467 3.876 ( 9.203 8.856 4.091) 13.411 3.963 ( 8.787 11.458 -5.368) 15.405 4.371 ( 13.528 2.926 4.111) 14.439 4.434 ( 10.837 3.287 -2.878) 11.685 5.166 ( -6.791 -4.411 1.745) 8.284 5.207 ( -8.087 -4.345 -2.864) 9.617 5.396 ( -5.050 -5.952 3.287) 8.470 5.445 ( -5.928 -5.377 -2.161) 8.290 6.528 ( 7.830 3.928 3.531) 9.445 6.607 ( 7.551 5.002 -5.357) 10.524 6.851 ( 8.634 6.708 5.737) 12.347 6.939 ( 8.547 7.773 -4.089) 12.255 7.477 ( -6.159 1.207 1.130) 6.377 7.497 ( -5.683 1.882 -1.020) 6.073 7.646 ( 0.611 0.460 0.783) 1.095 7.660 ( 0.512 0.176 -0.699) 0.885 8.136 ( -0.450 -5.730 2.530) 6.279 8.195 ( -0.271 -5.060 -4.303) 6.647 8.422 ( -1.995 -4.265 5.552) 7.280 8.508 ( -1.467 -3.615 -4.053) 5.626 8.808 ( -7.863 0.252 0.716) 7.900 8.820 ( -7.337 0.143 -0.527) 7.358 8.959 ( -0.934 -4.492 0.430) 4.608 8.967 ( -0.948 -4.619 -0.344) 4.728 9.604 ( 1.909 8.321 0.155) 8.539 9.607 ( 1.861 8.285 -0.159) 8.493 9.679 ( 3.748 2.553 0.912) 4.626 9.698 ( 3.641 2.829 -1.091) 4.738 9.775 ( 1.105 2.277 0.860) 2.673 9.792 ( 0.512 1.934 -0.975) 2.225 9.837 ( 0.462 0.613 0.776) 1.092 9.848 ( 0.761 0.259 -0.479) 0.936 12.308 ( 1.249 2.720 0.349) 3.014 12.315 ( 1.079 2.957 -0.461) 3.182 12.370 ( 3.467 2.072 0.553) 4.077 12.379 ( 3.411 2.412 -0.443) 4.201 12.728 ( -7.107 -0.068 0.522) 7.127 12.738 ( -7.266 0.390 -0.559) 7.297 12.890 ( -1.379 -4.854 0.385) 5.061 12.897 ( -1.630 -4.486 -0.345) 4.785 13.707 ( 1.169 1.330 0.070) 1.772 13.708 ( 1.114 1.356 0.006) 1.755 13.745 ( 2.156 0.518 0.289) 2.236 13.751 ( 2.178 0.467 -0.238) 2.241 13.807 ( 0.309 1.166 0.171) 1.218 13.815 ( -0.657 1.175 -0.742) 1.537 13.890 ( -0.676 -0.839 1.371) 1.744 13.910 ( -1.130 -0.697 -0.927) 1.619 ======================= Grid point 103 (27/30) ======================= q-point: ( 0.44 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.601 ( 3.987 1.025 2.180) 4.658 1.629 ( 3.021 -0.212 -0.522) 3.073 1.646 ( 2.436 -2.180 1.234) 3.494 1.675 ( -0.299 -3.088 -2.151) 3.776 1.822 ( 1.000 1.388 1.016) 1.990 1.839 ( 0.406 2.864 -0.231) 2.902 1.861 ( 2.463 3.915 -0.113) 4.627 1.884 ( -0.380 2.438 -1.846) 3.081 2.095 ( 5.396 0.681 4.965) 7.365 2.158 ( 1.373 1.696 0.878) 2.352 2.231 ( -0.650 0.441 -3.132) 3.229 2.264 ( -1.909 0.873 -3.928) 4.454 2.405 ( 0.341 0.555 0.085) 0.657 2.408 ( 0.182 0.494 -0.114) 0.539 2.536 ( 1.192 0.126 2.254) 2.553 2.562 ( 0.861 0.883 0.832) 1.487 2.592 ( -0.804 -0.549 0.635) 1.162 2.633 ( -2.289 0.309 -2.408) 3.337 2.750 ( 3.441 -0.372 0.267) 3.472 2.757 ( 3.340 0.228 -0.534) 3.390 2.882 ( -2.037 -1.141 1.670) 2.871 2.905 ( -3.953 -1.429 -0.930) 4.305 3.197 ( 0.735 -10.097 0.269) 10.127 3.202 ( 0.102 -10.506 -0.272) 10.510 4.040 ( 5.234 9.470 2.087) 11.020 4.077 ( 1.828 10.204 -1.878) 10.535 4.686 ( 15.023 -1.562 0.225) 15.106 4.694 ( 13.392 -0.851 -0.590) 13.432 4.975 ( -11.314 -3.377 1.113) 11.860 4.994 ( -11.954 -3.519 -0.850) 12.490 5.319 ( -1.717 -6.093 0.940) 6.400 5.337 ( -3.440 -5.770 -0.974) 6.787 6.684 ( 5.776 3.136 2.152) 6.916 6.725 ( 2.373 3.828 -2.308) 5.061 7.039 ( 9.214 3.671 3.106) 10.393 7.104 ( 6.543 4.861 -4.113) 9.130 7.294 ( -9.068 2.801 2.286) 9.762 7.323 ( -8.808 3.524 -0.999) 9.540 7.668 ( 0.842 0.086 0.247) 0.882 7.674 ( 0.345 0.155 -0.338) 0.508 8.166 ( 2.206 -5.367 1.563) 6.010 8.200 ( -0.596 -5.561 -2.137) 5.987 8.450 ( 4.590 -0.659 3.459) 5.785 8.517 ( 1.285 -0.735 -4.083) 4.343 8.642 ( -6.334 0.197 2.258) 6.727 8.669 ( -6.342 0.303 -1.021) 6.430 8.945 ( -0.301 -4.005 0.169) 4.020 8.949 ( -0.601 -4.015 -0.197) 4.064 9.626 ( 0.425 9.880 0.108) 9.890 9.628 ( 0.265 9.912 -0.133) 9.916 9.738 ( 1.860 2.043 0.595) 2.827 9.751 ( 0.931 2.064 -0.838) 2.414 9.806 ( 1.638 2.168 0.320) 2.736 9.810 ( 1.354 2.103 -0.043) 2.501 9.835 ( -0.640 1.735 0.549) 1.929 9.846 ( -1.006 1.401 -0.568) 1.816 12.328 ( 0.600 3.607 0.144) 3.659 12.331 ( 0.344 3.692 -0.154) 3.711 12.459 ( 5.017 2.289 0.434) 5.532 12.468 ( 4.989 2.578 -0.468) 5.635 12.583 ( -6.429 1.774 0.469) 6.685 12.591 ( -6.462 2.056 -0.427) 6.794 12.870 ( -0.459 -3.888 0.117) 3.917 12.872 ( -0.665 -3.794 -0.115) 3.853 13.724 ( 0.521 1.201 0.145) 1.317 13.726 ( 0.440 1.233 0.013) 1.309 13.776 ( 0.591 0.747 0.157) 0.965 13.784 ( -0.044 0.792 -0.793) 1.121 13.818 ( 1.929 0.294 0.809) 2.113 13.830 ( 2.039 0.454 -0.523) 2.154 13.864 ( -1.813 -0.502 0.831) 2.056 13.877 ( -2.024 -0.309 -0.639) 2.145 ======================= Grid point 111 (28/30) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.527 ( 0.203 0.203 2.306) 2.324 1.556 ( 1.823 1.823 -0.597) 2.646 1.585 ( 3.154 3.154 2.416) 5.073 1.650 ( 1.038 1.038 -4.411) 4.649 1.820 ( 2.480 2.480 2.177) 4.127 1.848 ( 4.669 4.669 -0.999) 6.678 1.890 ( 3.932 3.932 1.232) 5.696 1.922 ( 1.390 1.390 -2.009) 2.811 2.042 ( 2.725 2.725 6.135) 7.244 2.157 ( 1.455 1.455 -6.118) 6.455 2.252 ( 0.384 0.384 1.287) 1.397 2.295 ( -0.125 -0.125 -2.909) 2.915 2.417 ( 1.279 1.279 0.484) 1.873 2.424 ( 1.130 1.130 -0.288) 1.624 2.515 ( -0.358 -0.358 0.097) 0.516 2.517 ( -0.126 -0.126 -0.153) 0.235 2.655 ( -0.726 -0.726 1.523) 1.837 2.659 ( 0.620 0.620 0.979) 1.314 2.671 ( 1.600 1.600 0.867) 2.424 2.707 ( -0.564 -0.564 -2.042) 2.192 2.919 ( -0.597 -0.597 1.553) 1.768 2.946 ( -3.909 -3.909 -1.341) 5.689 3.059 ( -3.789 -3.789 0.375) 5.372 3.066 ( -5.407 -5.407 -0.347) 7.654 4.081 ( 9.851 9.851 5.397) 14.940 4.199 ( 9.415 9.415 -7.901) 15.482 4.457 ( 6.118 6.118 5.366) 10.181 4.527 ( 5.782 5.782 -2.809) 8.646 5.053 ( -6.258 -6.258 1.771) 9.026 5.095 ( -6.412 -6.412 -3.046) 9.566 5.261 ( -6.252 -6.252 3.733) 9.597 5.316 ( -6.554 -6.554 -2.425) 9.580 6.641 ( 6.448 6.448 3.985) 9.951 6.731 ( 6.285 6.285 -6.353) 10.926 6.986 ( 5.731 5.731 6.955) 10.679 7.093 ( 6.442 6.442 -5.289) 10.535 7.457 ( -3.692 -3.692 2.918) 5.981 7.509 ( -2.560 -2.560 -2.974) 4.685 7.606 ( -2.343 -2.343 1.995) 3.868 7.634 ( -1.800 -1.800 -1.174) 2.803 8.092 ( 1.639 1.639 2.670) 3.536 8.157 ( 1.345 1.345 -4.863) 5.222 8.379 ( 0.097 0.097 6.354) 6.355 8.476 ( 0.408 0.408 -4.696) 4.732 8.778 ( -4.674 -4.674 1.266) 6.731 8.796 ( -3.344 -3.344 -0.737) 4.786 8.863 ( -3.147 -3.147 0.509) 4.480 8.873 ( -2.735 -2.735 -0.537) 3.906 9.733 ( 3.441 3.441 0.347) 4.878 9.737 ( 3.969 3.969 -0.028) 5.614 9.746 ( 3.859 3.859 0.408) 5.473 9.761 ( 3.122 3.122 -1.187) 4.572 9.818 ( 1.638 1.638 0.997) 2.521 9.832 ( 1.373 1.373 -0.636) 2.043 9.854 ( 1.175 1.175 0.453) 1.723 9.862 ( 0.997 0.997 -0.364) 1.456 12.368 ( 2.738 2.738 0.517) 3.906 12.381 ( 2.805 2.805 -0.929) 4.074 12.422 ( 3.095 3.095 1.195) 4.538 12.440 ( 3.388 3.388 -0.809) 4.859 12.702 ( -2.860 -2.860 1.036) 4.176 12.724 ( -2.674 -2.674 -1.391) 4.029 12.799 ( -2.591 -2.591 1.085) 3.822 12.815 ( -2.584 -2.584 -0.703) 3.722 13.735 ( 1.108 1.108 0.193) 1.578 13.738 ( 1.239 1.239 -0.026) 1.752 13.763 ( 1.154 1.154 0.101) 1.635 13.768 ( 1.305 1.305 -0.228) 1.859 13.823 ( 0.345 0.345 -0.029) 0.488 13.827 ( 0.132 0.132 -0.592) 0.621 13.874 ( -0.666 -0.666 1.480) 1.754 13.895 ( -0.823 -0.823 -0.899) 1.470 ======================= Grid point 112 (29/30) ======================= q-point: ( 0.44 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.546 ( 1.430 -3.230 4.535) 5.748 1.572 ( -0.575 -3.475 2.558) 4.353 1.642 ( 2.153 1.031 -1.098) 2.627 1.665 ( 0.138 0.584 -3.927) 3.973 1.870 ( 1.977 2.763 0.856) 3.503 1.899 ( -0.402 2.835 -1.970) 3.476 1.958 ( 2.434 3.944 0.021) 4.634 1.966 ( 1.876 4.217 -0.860) 4.695 2.115 ( 4.057 0.783 4.414) 6.046 2.173 ( -0.344 -0.165 -0.423) 0.570 2.248 ( -0.470 0.449 -2.006) 2.109 2.271 ( -1.939 -0.319 -2.927) 3.525 2.425 ( -0.043 1.633 0.148) 1.640 2.428 ( -0.239 1.541 -0.167) 1.569 2.534 ( 2.294 -0.134 1.104) 2.550 2.553 ( 2.850 -0.752 -1.021) 3.120 2.600 ( -2.931 0.895 1.871) 3.591 2.630 ( -3.333 -0.410 -1.509) 3.682 2.728 ( 3.810 -2.909 1.837) 5.134 2.749 ( 3.676 -0.548 -0.342) 3.732 2.834 ( -5.267 -4.384 0.640) 6.883 2.852 ( -4.813 -1.767 -1.152) 5.255 3.011 ( -0.547 -7.117 0.247) 7.142 3.016 ( -0.946 -6.674 -0.308) 6.748 4.251 ( 5.490 10.268 2.813) 11.978 4.303 ( 0.700 10.894 -2.697) 11.245 4.651 ( 10.771 -1.756 1.448) 11.009 4.685 ( 8.681 0.080 -2.283) 8.977 4.898 ( -8.231 -3.672 1.932) 9.218 4.926 ( -9.311 -2.533 -1.122) 9.715 5.169 ( -1.800 -7.927 1.349) 8.240 5.195 ( -4.079 -7.546 -1.365) 8.685 6.777 ( 5.630 5.599 2.583) 8.350 6.830 ( 1.596 5.947 -3.150) 6.917 7.097 ( 5.311 1.273 4.098) 6.828 7.181 ( 0.201 1.630 -5.496) 5.736 7.354 ( -3.070 2.762 3.683) 5.533 7.398 ( -5.422 3.266 -1.494) 6.503 7.600 ( 0.559 -5.686 0.544) 5.740 7.612 ( -0.579 -5.065 -0.721) 5.149 8.154 ( 3.013 3.821 1.525) 5.099 8.188 ( 0.181 4.007 -2.178) 4.564 8.437 ( 5.292 -0.756 3.748) 6.529 8.510 ( 1.432 -0.278 -4.499) 4.730 8.645 ( -5.276 -0.060 2.774) 5.961 8.680 ( -5.911 0.543 -1.297) 6.076 8.841 ( -0.047 -5.589 0.276) 5.596 8.847 ( -0.572 -5.262 -0.359) 5.305 9.787 ( 1.442 4.190 0.203) 4.435 9.789 ( 1.542 3.790 0.161) 4.095 9.797 ( 0.946 5.204 0.078) 5.290 9.806 ( 0.607 3.471 -0.823) 3.619 9.849 ( 1.304 1.742 0.581) 2.252 9.853 ( 0.801 1.746 0.067) 1.922 9.873 ( 0.325 1.705 0.036) 1.736 9.877 ( 0.112 1.407 -0.307) 1.445 12.412 ( 1.243 4.130 0.283) 4.323 12.418 ( 0.712 4.357 -0.339) 4.428 12.506 ( 4.550 1.905 0.841) 5.004 12.522 ( 4.297 2.450 -1.010) 5.049 12.615 ( -4.694 1.081 1.020) 4.924 12.631 ( -4.986 1.633 -0.817) 5.310 12.782 ( 0.004 -4.295 0.311) 4.306 12.787 ( -0.553 -4.040 -0.288) 4.087 13.751 ( 0.475 1.223 0.271) 1.340 13.754 ( 0.299 1.291 0.071) 1.327 13.786 ( 0.792 0.327 -0.168) 0.873 13.794 ( 0.400 0.245 -0.912) 1.026 13.827 ( 0.777 0.414 0.926) 1.278 13.839 ( 0.820 0.287 -0.343) 0.934 13.857 ( -0.790 -0.037 0.885) 1.187 13.873 ( -1.282 -0.144 -0.733) 1.484 ======================= Grid point 121 (30/30) ======================= q-point: ( 0.44 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.509 ( -0.360 -0.360 8.006) 8.022 1.521 ( -1.414 -1.414 7.512) 7.774 1.664 ( 0.973 0.973 -6.578) 6.720 1.674 ( 0.105 0.105 -7.767) 7.769 1.928 ( 2.466 2.466 0.961) 3.617 1.949 ( 1.361 1.361 -1.538) 2.464 1.997 ( 0.063 0.063 0.797) 0.802 2.012 ( -0.328 -0.328 -0.853) 0.971 2.147 ( 2.666 2.666 2.540) 4.547 2.179 ( 0.650 0.650 -0.223) 0.946 2.236 ( -1.191 -1.191 -1.023) 1.970 2.248 ( -1.641 -1.641 -1.832) 2.956 2.468 ( 2.040 2.040 -0.006) 2.885 2.473 ( 2.066 2.066 -0.658) 2.995 2.535 ( 0.636 0.636 1.224) 1.519 2.554 ( 0.282 0.282 -0.984) 1.062 2.606 ( -1.174 -1.174 1.106) 1.994 2.614 ( -1.259 -1.259 0.362) 1.818 2.656 ( -1.684 -1.684 1.747) 2.953 2.685 ( -4.002 -4.002 -1.186) 5.783 2.801 ( 1.482 1.482 1.622) 2.650 2.834 ( -0.608 -0.608 -1.735) 1.936 2.904 ( -2.749 -2.749 0.470) 3.916 2.916 ( -3.084 -3.084 -0.801) 4.434 4.445 ( 7.178 7.178 2.679) 10.499 4.495 ( 4.794 4.794 -2.576) 7.252 4.627 ( 1.015 1.015 2.120) 2.560 4.686 ( -1.162 -1.162 -4.498) 4.789 4.846 ( -0.037 -0.037 3.761) 3.761 4.890 ( -1.590 -1.590 -1.230) 2.563 5.013 ( -5.008 -5.008 1.272) 7.196 5.040 ( -6.072 -6.072 -1.502) 8.717 6.907 ( 6.148 6.148 2.130) 8.952 6.955 ( 4.270 4.270 -3.361) 6.911 7.084 ( -1.178 -1.178 3.978) 4.312 7.148 ( -4.441 -4.441 -3.293) 7.092 7.409 ( 2.421 2.421 2.166) 4.052 7.445 ( 0.328 0.328 -1.926) 1.981 7.501 ( -1.999 -1.999 1.381) 3.147 7.522 ( -2.768 -2.768 -1.048) 4.052 8.266 ( 5.385 5.385 1.426) 7.749 8.301 ( 4.213 4.213 -2.563) 6.486 8.418 ( -0.190 -0.190 3.742) 3.751 8.479 ( -3.324 -3.324 -3.268) 5.725 8.646 ( 0.832 0.832 2.244) 2.534 8.684 ( -1.006 -1.006 -2.034) 2.482 8.738 ( -2.643 -2.643 1.146) 3.909 8.754 ( -2.979 -2.979 -0.692) 4.269 9.838 ( 1.687 1.687 0.253) 2.399 9.844 ( 1.455 1.455 -0.353) 2.088 9.861 ( 0.820 0.820 0.345) 1.210 9.868 ( 0.721 0.721 -0.387) 1.090 9.881 ( 1.342 1.342 0.306) 1.922 9.885 ( 1.427 1.427 -0.148) 2.023 9.898 ( 0.515 0.515 0.103) 0.736 9.900 ( 0.592 0.592 -0.120) 0.845 12.489 ( 2.668 2.668 0.460) 3.802 12.500 ( 2.403 2.403 -0.732) 3.476 12.538 ( 1.587 1.587 1.262) 2.575 12.563 ( 0.813 0.813 -1.671) 2.028 12.624 ( 0.264 0.264 1.716) 1.756 12.650 ( -0.543 -0.543 -1.183) 1.410 12.705 ( -2.039 -2.039 0.659) 2.959 12.715 ( -2.342 -2.342 -0.510) 3.352 13.771 ( 0.550 0.550 0.513) 0.931 13.773 ( 0.399 0.399 0.443) 0.717 13.792 ( 0.247 0.247 -0.859) 0.927 13.796 ( -0.066 -0.066 -1.150) 1.153 13.837 ( 0.544 0.544 1.167) 1.397 13.844 ( 0.057 0.057 0.899) 0.903 13.859 ( 0.192 0.192 -0.294) 0.400 13.867 ( -0.429 -0.429 -0.720) 0.942 =================== 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 3/17496 10.0 444.092 444.092 983.053 -0.000 -0.000 0.000 3/17496 20.0 159.964 159.964 150.912 -0.000 -0.000 0.000 3/17496 30.0 83.300 83.300 68.748 -0.000 -0.000 0.000 3/17496 40.0 56.135 56.135 45.058 -0.000 -0.000 0.000 3/17496 50.0 42.268 42.268 33.678 -0.000 -0.000 0.000 3/17496 60.0 33.677 33.677 26.753 -0.000 -0.000 0.000 3/17496 70.0 27.790 27.790 22.037 -0.000 -0.000 0.000 3/17496 80.0 23.523 23.523 18.626 -0.000 -0.000 0.000 3/17496 90.0 20.316 20.316 16.064 -0.000 -0.000 0.000 3/17496 100.0 17.837 17.837 14.084 -0.000 -0.000 0.000 3/17496 110.0 15.878 15.878 12.518 -0.000 -0.000 0.000 3/17496 120.0 14.299 14.299 11.255 -0.000 -0.000 0.000 3/17496 130.0 13.003 13.003 10.218 -0.000 -0.000 0.000 3/17496 140.0 11.923 11.923 9.354 -0.000 -0.000 0.000 3/17496 150.0 11.011 11.011 8.625 -0.000 -0.000 0.000 3/17496 160.0 10.231 10.231 8.001 -0.000 -0.000 0.000 3/17496 170.0 9.557 9.557 7.463 -0.000 -0.000 0.000 3/17496 180.0 8.968 8.968 6.993 -0.000 -0.000 0.000 3/17496 190.0 8.450 8.450 6.580 -0.000 -0.000 0.000 3/17496 200.0 7.990 7.990 6.214 -0.000 -0.000 0.000 3/17496 210.0 7.579 7.579 5.887 -0.000 -0.000 0.000 3/17496 220.0 7.209 7.209 5.594 -0.000 -0.000 0.000 3/17496 230.0 6.875 6.875 5.329 -0.000 -0.000 0.000 3/17496 240.0 6.572 6.572 5.089 -0.000 -0.000 0.000 3/17496 250.0 6.295 6.295 4.870 -0.000 -0.000 0.000 3/17496 260.0 6.041 6.041 4.669 -0.000 -0.000 0.000 3/17496 270.0 5.807 5.807 4.485 -0.000 -0.000 0.000 3/17496 280.0 5.591 5.591 4.315 -0.000 -0.000 0.000 3/17496 290.0 5.391 5.391 4.158 -0.000 -0.000 0.000 3/17496 300.0 5.205 5.205 4.012 -0.000 -0.000 0.000 3/17496 310.0 5.032 5.032 3.876 -0.000 -0.000 0.000 3/17496 320.0 4.870 4.870 3.750 -0.000 -0.000 0.000 3/17496 330.0 4.718 4.718 3.631 -0.000 -0.000 0.000 3/17496 340.0 4.576 4.576 3.520 -0.000 -0.000 0.000 3/17496 350.0 4.442 4.442 3.416 -0.000 -0.000 0.000 3/17496 360.0 4.317 4.317 3.318 -0.000 -0.000 0.000 3/17496 370.0 4.198 4.198 3.225 -0.000 -0.000 0.000 3/17496 380.0 4.085 4.085 3.138 -0.000 -0.000 0.000 3/17496 390.0 3.979 3.979 3.055 -0.000 -0.000 0.000 3/17496 400.0 3.878 3.878 2.977 -0.000 -0.000 0.000 3/17496 410.0 3.782 3.782 2.902 -0.000 -0.000 0.000 3/17496 420.0 3.691 3.691 2.831 -0.000 -0.000 0.000 3/17496 430.0 3.604 3.604 2.764 -0.000 -0.000 0.000 3/17496 440.0 3.521 3.521 2.700 -0.000 -0.000 0.000 3/17496 450.0 3.442 3.442 2.639 -0.000 -0.000 0.000 3/17496 460.0 3.366 3.366 2.580 -0.000 -0.000 0.000 3/17496 470.0 3.294 3.294 2.524 -0.000 -0.000 0.000 3/17496 480.0 3.225 3.225 2.471 -0.000 -0.000 0.000 3/17496 490.0 3.159 3.159 2.420 -0.000 -0.000 0.000 3/17496 500.0 3.095 3.095 2.371 -0.000 -0.000 0.000 3/17496 510.0 3.034 3.034 2.324 -0.000 -0.000 0.000 3/17496 520.0 2.975 2.975 2.278 -0.000 -0.000 0.000 3/17496 530.0 2.919 2.919 2.235 -0.000 -0.000 0.000 3/17496 540.0 2.865 2.865 2.193 -0.000 -0.000 0.000 3/17496 550.0 2.812 2.812 2.153 -0.000 -0.000 0.000 3/17496 560.0 2.762 2.762 2.114 -0.000 -0.000 0.000 3/17496 570.0 2.713 2.713 2.076 -0.000 -0.000 0.000 3/17496 580.0 2.666 2.666 2.040 -0.000 -0.000 0.000 3/17496 590.0 2.621 2.621 2.005 -0.000 -0.000 0.000 3/17496 600.0 2.577 2.577 1.972 -0.000 -0.000 0.000 3/17496 610.0 2.535 2.535 1.939 -0.000 -0.000 0.000 3/17496 620.0 2.494 2.494 1.908 -0.000 -0.000 0.000 3/17496 630.0 2.454 2.454 1.877 -0.000 -0.000 0.000 3/17496 640.0 2.416 2.416 1.848 -0.000 -0.000 0.000 3/17496 650.0 2.379 2.379 1.819 -0.000 -0.000 0.000 3/17496 660.0 2.343 2.343 1.791 -0.000 -0.000 0.000 3/17496 670.0 2.308 2.308 1.764 -0.000 -0.000 0.000 3/17496 680.0 2.274 2.274 1.738 -0.000 -0.000 0.000 3/17496 690.0 2.241 2.241 1.713 -0.000 -0.000 0.000 3/17496 700.0 2.209 2.209 1.688 -0.000 -0.000 0.000 3/17496 710.0 2.178 2.178 1.665 -0.000 -0.000 0.000 3/17496 720.0 2.147 2.147 1.641 -0.000 -0.000 0.000 3/17496 730.0 2.118 2.118 1.619 -0.000 -0.000 0.000 3/17496 740.0 2.089 2.089 1.597 -0.000 -0.000 0.000 3/17496 750.0 2.061 2.061 1.575 -0.000 -0.000 0.000 3/17496 760.0 2.034 2.034 1.555 -0.000 -0.000 0.000 3/17496 770.0 2.008 2.008 1.534 -0.000 -0.000 0.000 3/17496 780.0 1.982 1.982 1.515 -0.000 -0.000 0.000 3/17496 790.0 1.957 1.957 1.495 -0.000 -0.000 0.000 3/17496 800.0 1.933 1.933 1.477 -0.000 -0.000 0.000 3/17496 810.0 1.909 1.909 1.458 -0.000 -0.000 0.000 3/17496 820.0 1.886 1.886 1.441 -0.000 -0.000 0.000 3/17496 830.0 1.863 1.863 1.423 -0.000 -0.000 0.000 3/17496 840.0 1.841 1.841 1.406 -0.000 -0.000 0.000 3/17496 850.0 1.819 1.819 1.390 -0.000 -0.000 0.000 3/17496 860.0 1.798 1.798 1.374 -0.000 -0.000 0.000 3/17496 870.0 1.777 1.777 1.358 -0.000 -0.000 0.000 3/17496 880.0 1.757 1.757 1.342 -0.000 -0.000 0.000 3/17496 890.0 1.737 1.737 1.327 -0.000 -0.000 0.000 3/17496 900.0 1.718 1.718 1.312 -0.000 -0.000 0.000 3/17496 910.0 1.699 1.699 1.298 -0.000 -0.000 0.000 3/17496 920.0 1.681 1.681 1.284 -0.000 -0.000 0.000 3/17496 930.0 1.663 1.663 1.270 -0.000 -0.000 0.000 3/17496 940.0 1.645 1.645 1.257 -0.000 -0.000 0.000 3/17496 950.0 1.628 1.628 1.243 -0.000 -0.000 0.000 3/17496 960.0 1.611 1.611 1.230 -0.000 -0.000 0.000 3/17496 970.0 1.594 1.594 1.218 -0.000 -0.000 0.000 3/17496 980.0 1.578 1.578 1.205 -0.000 -0.000 0.000 3/17496 990.0 1.562 1.562 1.193 -0.000 -0.000 0.000 3/17496 1000.0 1.547 1.547 1.181 -0.000 -0.000 0.000 3/17496 Thermal conductivity related properties were written into "kappa-m993.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:02:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|