----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 07:09:48]------------------------- Compiled with OpenMP support (max 48 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: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1md (109) Number of symmetry operations in supercell: 64 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.627503685000000 3.627503685000000 5.336283695000000 b 3.627503685000000 -3.627503685000000 5.336283695000000 c 3.627503685000000 3.627503685000000 -5.336283695000000 Atomic positions (fractional): *1 Ga 0.20061121328421 0.42607649108675 0.77453472219746 69.723 2 Ga 0.17607649108675 0.90154176888929 0.72546527780254 69.723 3 Ga 0.17607649108675 0.45061121328421 0.27453472219746 69.723 4 Ga 0.65154176888929 0.42607649108675 0.22546527780254 69.723 *5 Se 0.40455307980817 0.65223313090130 0.75231994890687 78.960 6 Se 0.40223313090130 0.14991318199442 0.74768005109313 78.960 7 Se 0.40223313090130 0.65455307980817 0.25231994890687 78.960 8 Se 0.89991318199442 0.65223313090130 0.24768005109313 78.960 *9 Te 0.02438072602390 0.02438072602390 0.00000000000000 127.600 10 Te 0.77438072602390 0.27438072602390 0.50000000000000 127.600 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.255007370000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.255007370000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.672567389999999 Atomic positions (fractional): *1 Ga 0.00000000000000 0.77453472219746 0.42607649108675 69.723 > 1 2 Ga 0.72546527780254 0.00000000000000 0.17607649108675 69.723 > 2 3 Ga 0.27453472219746 0.00000000000000 0.17607649108675 69.723 > 3 4 Ga 0.00000000000000 0.22546527780254 0.42607649108675 69.723 > 4 5 Ga 0.50000000000000 0.27453472219746 0.92607649108675 69.723 > 1 6 Ga 0.22546527780254 0.50000000000000 0.67607649108675 69.723 > 2 7 Ga 0.77453472219746 0.50000000000000 0.67607649108675 69.723 > 3 8 Ga 0.50000000000000 0.72546527780254 0.92607649108675 69.723 > 4 *9 Se 0.50000000000000 0.25231994890687 0.15223313090130 78.960 > 5 10 Se 0.74768005109313 0.00000000000000 0.40223313090130 78.960 > 6 11 Se 0.25231994890687 0.00000000000000 0.40223313090130 78.960 > 7 12 Se 0.50000000000000 0.74768005109313 0.15223313090130 78.960 > 8 13 Se 0.00000000000000 0.75231994890687 0.65223313090130 78.960 > 5 14 Se 0.24768005109313 0.50000000000000 0.90223313090130 78.960 > 6 15 Se 0.75231994890687 0.50000000000000 0.90223313090130 78.960 > 7 16 Se 0.00000000000000 0.24768005109313 0.65223313090130 78.960 > 8 *17 Te 0.00000000000000 0.00000000000000 0.02438072602390 127.600 > 9 18 Te 0.00000000000000 0.50000000000000 0.27438072602390 127.600 > 10 19 Te 0.50000000000000 0.50000000000000 0.52438072602390 127.600 > 9 20 Te 0.50000000000000 0.00000000000000 0.77438072602390 127.600 > 10 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.510014740000001 0.000000000000000 0.000000000000000 b 0.000000000000000 14.510014740000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.672567389999999 Atomic positions (fractional): *1 Ga 0.00000000000000 0.38726736109873 0.42607649108675 69.723 > 1 2 Ga 0.50000000000000 0.38726736109873 0.42607649108675 69.723 > 1 3 Ga 0.00000000000000 0.88726736109873 0.42607649108675 69.723 > 1 4 Ga 0.50000000000000 0.88726736109873 0.42607649108675 69.723 > 1 5 Ga 0.36273263890127 0.00000000000000 0.17607649108675 69.723 > 2 6 Ga 0.86273263890127 0.00000000000000 0.17607649108675 69.723 > 2 7 Ga 0.36273263890127 0.50000000000000 0.17607649108675 69.723 > 2 8 Ga 0.86273263890127 0.50000000000000 0.17607649108675 69.723 > 2 9 Ga 0.13726736109873 0.00000000000000 0.17607649108675 69.723 > 3 10 Ga 0.63726736109873 0.00000000000000 0.17607649108675 69.723 > 3 11 Ga 0.13726736109873 0.50000000000000 0.17607649108675 69.723 > 3 12 Ga 0.63726736109873 0.50000000000000 0.17607649108675 69.723 > 3 13 Ga 0.00000000000000 0.11273263890127 0.42607649108675 69.723 > 4 14 Ga 0.50000000000000 0.11273263890127 0.42607649108675 69.723 > 4 15 Ga 0.00000000000000 0.61273263890127 0.42607649108675 69.723 > 4 16 Ga 0.50000000000000 0.61273263890127 0.42607649108675 69.723 > 4 17 Ga 0.25000000000000 0.13726736109873 0.92607649108675 69.723 > 1 18 Ga 0.75000000000000 0.13726736109873 0.92607649108675 69.723 > 1 19 Ga 0.25000000000000 0.63726736109873 0.92607649108675 69.723 > 1 20 Ga 0.75000000000000 0.63726736109873 0.92607649108675 69.723 > 1 21 Ga 0.11273263890127 0.25000000000000 0.67607649108675 69.723 > 2 22 Ga 0.61273263890127 0.25000000000000 0.67607649108675 69.723 > 2 23 Ga 0.11273263890127 0.75000000000000 0.67607649108675 69.723 > 2 24 Ga 0.61273263890127 0.75000000000000 0.67607649108675 69.723 > 2 25 Ga 0.38726736109873 0.25000000000000 0.67607649108675 69.723 > 3 26 Ga 0.88726736109873 0.25000000000000 0.67607649108675 69.723 > 3 27 Ga 0.38726736109873 0.75000000000000 0.67607649108675 69.723 > 3 28 Ga 0.88726736109873 0.75000000000000 0.67607649108675 69.723 > 3 29 Ga 0.25000000000000 0.36273263890127 0.92607649108675 69.723 > 4 30 Ga 0.75000000000000 0.36273263890127 0.92607649108675 69.723 > 4 31 Ga 0.25000000000000 0.86273263890127 0.92607649108675 69.723 > 4 32 Ga 0.75000000000000 0.86273263890127 0.92607649108675 69.723 > 4 *33 Se 0.25000000000000 0.12615997445344 0.15223313090130 78.960 > 5 34 Se 0.75000000000000 0.12615997445344 0.15223313090130 78.960 > 5 35 Se 0.25000000000000 0.62615997445344 0.15223313090130 78.960 > 5 36 Se 0.75000000000000 0.62615997445344 0.15223313090130 78.960 > 5 37 Se 0.37384002554656 0.00000000000000 0.40223313090130 78.960 > 6 38 Se 0.87384002554656 0.00000000000000 0.40223313090130 78.960 > 6 39 Se 0.37384002554656 0.50000000000000 0.40223313090130 78.960 > 6 40 Se 0.87384002554656 0.50000000000000 0.40223313090130 78.960 > 6 41 Se 0.12615997445344 0.00000000000000 0.40223313090130 78.960 > 7 42 Se 0.62615997445344 0.00000000000000 0.40223313090130 78.960 > 7 43 Se 0.12615997445344 0.50000000000000 0.40223313090130 78.960 > 7 44 Se 0.62615997445344 0.50000000000000 0.40223313090130 78.960 > 7 45 Se 0.25000000000000 0.37384002554656 0.15223313090130 78.960 > 8 46 Se 0.75000000000000 0.37384002554656 0.15223313090130 78.960 > 8 47 Se 0.25000000000000 0.87384002554656 0.15223313090130 78.960 > 8 48 Se 0.75000000000000 0.87384002554656 0.15223313090130 78.960 > 8 49 Se 0.00000000000000 0.37615997445344 0.65223313090130 78.960 > 5 50 Se 0.50000000000000 0.37615997445344 0.65223313090130 78.960 > 5 51 Se 0.00000000000000 0.87615997445344 0.65223313090130 78.960 > 5 52 Se 0.50000000000000 0.87615997445344 0.65223313090130 78.960 > 5 53 Se 0.12384002554656 0.25000000000000 0.90223313090130 78.960 > 6 54 Se 0.62384002554656 0.25000000000000 0.90223313090130 78.960 > 6 55 Se 0.12384002554656 0.75000000000000 0.90223313090130 78.960 > 6 56 Se 0.62384002554656 0.75000000000000 0.90223313090130 78.960 > 6 57 Se 0.37615997445344 0.25000000000000 0.90223313090130 78.960 > 7 58 Se 0.87615997445344 0.25000000000000 0.90223313090130 78.960 > 7 59 Se 0.37615997445344 0.75000000000000 0.90223313090130 78.960 > 7 60 Se 0.87615997445344 0.75000000000000 0.90223313090130 78.960 > 7 61 Se 0.00000000000000 0.12384002554656 0.65223313090130 78.960 > 8 62 Se 0.50000000000000 0.12384002554656 0.65223313090130 78.960 > 8 63 Se 0.00000000000000 0.62384002554656 0.65223313090130 78.960 > 8 64 Se 0.50000000000000 0.62384002554656 0.65223313090130 78.960 > 8 *65 Te 0.00000000000000 0.00000000000000 0.02438072602390 127.600 > 9 66 Te 0.50000000000000 0.00000000000000 0.02438072602390 127.600 > 9 67 Te 0.00000000000000 0.50000000000000 0.02438072602390 127.600 > 9 68 Te 0.50000000000000 0.50000000000000 0.02438072602390 127.600 > 9 69 Te 0.00000000000000 0.25000000000000 0.27438072602390 127.600 > 10 70 Te 0.50000000000000 0.25000000000000 0.27438072602390 127.600 > 10 71 Te 0.00000000000000 0.75000000000000 0.27438072602390 127.600 > 10 72 Te 0.50000000000000 0.75000000000000 0.27438072602390 127.600 > 10 73 Te 0.25000000000000 0.25000000000000 0.52438072602390 127.600 > 9 74 Te 0.75000000000000 0.25000000000000 0.52438072602390 127.600 > 9 75 Te 0.25000000000000 0.75000000000000 0.52438072602390 127.600 > 9 76 Te 0.75000000000000 0.75000000000000 0.52438072602390 127.600 > 9 77 Te 0.25000000000000 0.00000000000000 0.77438072602390 127.600 > 10 78 Te 0.75000000000000 0.00000000000000 0.77438072602390 127.600 > 10 79 Te 0.25000000000000 0.50000000000000 0.77438072602390 127.600 > 10 80 Te 0.75000000000000 0.50000000000000 0.77438072602390 127.600 > 10 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.9002836 0.0000000 0.0000000 0.0000000 7.9002836 0.0000000 0.0000000 0.0000000 7.0000447 -------------------------- Born effective charges -------------------------- 1 Ga 1.5467686 0.0000000 0.0000000 0.0000000 3.3867268 -0.1731184 0.0000000 -0.6724511 2.1158795 2 Ga 3.3867268 0.0000000 0.1731184 0.0000000 1.5467686 0.0000000 0.6724511 0.0000000 2.1158795 3 Ga 3.3867268 0.0000000 -0.1731184 0.0000000 1.5467686 0.0000000 -0.6724511 0.0000000 2.1158795 4 Ga 1.5467686 0.0000000 0.0000000 0.0000000 3.3867268 0.1731184 0.0000000 0.6724511 2.1158795 5 Se -1.9695000 0.0000000 0.0000000 0.0000000 -1.5434835 0.5460586 0.0000000 0.5830059 -1.6694491 6 Se -1.5434835 0.0000000 -0.5460586 0.0000000 -1.9695000 0.0000000 -0.5830059 0.0000000 -1.6694491 7 Se -1.5434835 0.0000000 0.5460586 0.0000000 -1.9695000 0.0000000 0.5830059 0.0000000 -1.6694491 8 Se -1.9695000 0.0000000 0.0000000 0.0000000 -1.5434835 -0.5460586 0.0000000 -0.5830059 -1.6694491 9 Te -2.1049645 0.0000000 0.0000000 0.0000000 -0.7360594 0.0000000 0.0000000 0.0000000 -0.8928609 10 Te -0.7360594 0.0000000 0.0000000 0.0000000 -2.1049645 0.0000000 0.0000000 0.0000000 -0.8928609 ---------------------------------------------------------------------------- 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: 240/240 Permutation basis: 4368/4368 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 506 Number of blocks in projector: 506 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: 198 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 162 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 81 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 65 Use standard eigh solver. Tree of FC basis block matrices: - (506, 493), data: False |-- (65, 65), data: True |-- (81, 78), data: True |-- (162, 156), data: True |-- (198, 194), data: True ----- Solver_atoms: 1 -- 80 / 80 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 160 - Time: 0.220 Solver_block: 160 / 160 - Time: 0.149 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.378 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 240/240 Permutation basis: 4368/4368 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 506 Number of blocks in projector: 506 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: 198 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 162 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 81 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 65 Use standard eigh solver. Tree of FC basis block matrices: - (506, 493), data: False |-- (65, 65), data: True |-- (81, 78), data: True |-- (162, 156), data: True |-- (198, 194), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) 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 07:09:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:09:53]------------------------- Compiled with OpenMP support (max 48 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: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1md (109) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.627503685000000 3.627503685000000 5.336283695000000 b 3.627503685000000 -3.627503685000000 5.336283695000000 c 3.627503685000000 3.627503685000000 -5.336283695000000 Atomic positions (fractional): 1 Ga 0.20061121328421 0.42607649108675 0.77453472219746 69.723 2 Ga 0.17607649108675 0.90154176888929 0.72546527780254 69.723 3 Ga 0.17607649108675 0.45061121328421 0.27453472219746 69.723 4 Ga 0.65154176888929 0.42607649108675 0.22546527780254 69.723 5 Se 0.40455307980817 0.65223313090130 0.75231994890687 78.960 6 Se 0.40223313090130 0.14991318199442 0.74768005109313 78.960 7 Se 0.40223313090130 0.65455307980817 0.25231994890687 78.960 8 Se 0.89991318199442 0.65223313090130 0.24768005109313 78.960 9 Te 0.02438072602390 0.02438072602390 0.00000000000000 127.600 10 Te 0.77438072602390 0.27438072602390 0.50000000000000 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.510014740000001 0.000000000000000 0.000000000000000 b 0.000000000000000 14.510014740000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.672567389999999 Atomic positions (fractional): 1 Ga 0.00000000000000 0.38726736109873 0.42607649108675 69.723 > 1 2 Ga 0.50000000000000 0.38726736109873 0.42607649108675 69.723 > 1 3 Ga 0.00000000000000 0.88726736109873 0.42607649108675 69.723 > 1 4 Ga 0.50000000000000 0.88726736109873 0.42607649108675 69.723 > 1 5 Ga 0.36273263890127 0.00000000000000 0.17607649108675 69.723 > 5 6 Ga 0.86273263890127 0.00000000000000 0.17607649108675 69.723 > 5 7 Ga 0.36273263890127 0.50000000000000 0.17607649108675 69.723 > 5 8 Ga 0.86273263890127 0.50000000000000 0.17607649108675 69.723 > 5 9 Ga 0.13726736109873 0.00000000000000 0.17607649108675 69.723 > 9 10 Ga 0.63726736109873 0.00000000000000 0.17607649108675 69.723 > 9 11 Ga 0.13726736109873 0.50000000000000 0.17607649108675 69.723 > 9 12 Ga 0.63726736109873 0.50000000000000 0.17607649108675 69.723 > 9 13 Ga 0.00000000000000 0.11273263890127 0.42607649108675 69.723 > 13 14 Ga 0.50000000000000 0.11273263890127 0.42607649108675 69.723 > 13 15 Ga 0.00000000000000 0.61273263890127 0.42607649108675 69.723 > 13 16 Ga 0.50000000000000 0.61273263890127 0.42607649108675 69.723 > 13 17 Ga 0.25000000000000 0.13726736109873 0.92607649108675 69.723 > 1 18 Ga 0.75000000000000 0.13726736109873 0.92607649108675 69.723 > 1 19 Ga 0.25000000000000 0.63726736109873 0.92607649108675 69.723 > 1 20 Ga 0.75000000000000 0.63726736109873 0.92607649108675 69.723 > 1 21 Ga 0.11273263890127 0.25000000000000 0.67607649108675 69.723 > 5 22 Ga 0.61273263890127 0.25000000000000 0.67607649108675 69.723 > 5 23 Ga 0.11273263890127 0.75000000000000 0.67607649108675 69.723 > 5 24 Ga 0.61273263890127 0.75000000000000 0.67607649108675 69.723 > 5 25 Ga 0.38726736109873 0.25000000000000 0.67607649108675 69.723 > 9 26 Ga 0.88726736109873 0.25000000000000 0.67607649108675 69.723 > 9 27 Ga 0.38726736109873 0.75000000000000 0.67607649108675 69.723 > 9 28 Ga 0.88726736109873 0.75000000000000 0.67607649108675 69.723 > 9 29 Ga 0.25000000000000 0.36273263890127 0.92607649108675 69.723 > 13 30 Ga 0.75000000000000 0.36273263890127 0.92607649108675 69.723 > 13 31 Ga 0.25000000000000 0.86273263890127 0.92607649108675 69.723 > 13 32 Ga 0.75000000000000 0.86273263890127 0.92607649108675 69.723 > 13 33 Se 0.25000000000000 0.12615997445344 0.15223313090130 78.960 > 33 34 Se 0.75000000000000 0.12615997445344 0.15223313090130 78.960 > 33 35 Se 0.25000000000000 0.62615997445344 0.15223313090130 78.960 > 33 36 Se 0.75000000000000 0.62615997445344 0.15223313090130 78.960 > 33 37 Se 0.37384002554656 0.00000000000000 0.40223313090130 78.960 > 37 38 Se 0.87384002554656 0.00000000000000 0.40223313090130 78.960 > 37 39 Se 0.37384002554656 0.50000000000000 0.40223313090130 78.960 > 37 40 Se 0.87384002554656 0.50000000000000 0.40223313090130 78.960 > 37 41 Se 0.12615997445344 0.00000000000000 0.40223313090130 78.960 > 41 42 Se 0.62615997445344 0.00000000000000 0.40223313090130 78.960 > 41 43 Se 0.12615997445344 0.50000000000000 0.40223313090130 78.960 > 41 44 Se 0.62615997445344 0.50000000000000 0.40223313090130 78.960 > 41 45 Se 0.25000000000000 0.37384002554656 0.15223313090130 78.960 > 45 46 Se 0.75000000000000 0.37384002554656 0.15223313090130 78.960 > 45 47 Se 0.25000000000000 0.87384002554656 0.15223313090130 78.960 > 45 48 Se 0.75000000000000 0.87384002554656 0.15223313090130 78.960 > 45 49 Se 0.00000000000000 0.37615997445344 0.65223313090130 78.960 > 33 50 Se 0.50000000000000 0.37615997445344 0.65223313090130 78.960 > 33 51 Se 0.00000000000000 0.87615997445344 0.65223313090130 78.960 > 33 52 Se 0.50000000000000 0.87615997445344 0.65223313090130 78.960 > 33 53 Se 0.12384002554656 0.25000000000000 0.90223313090130 78.960 > 37 54 Se 0.62384002554656 0.25000000000000 0.90223313090130 78.960 > 37 55 Se 0.12384002554656 0.75000000000000 0.90223313090130 78.960 > 37 56 Se 0.62384002554656 0.75000000000000 0.90223313090130 78.960 > 37 57 Se 0.37615997445344 0.25000000000000 0.90223313090130 78.960 > 41 58 Se 0.87615997445344 0.25000000000000 0.90223313090130 78.960 > 41 59 Se 0.37615997445344 0.75000000000000 0.90223313090130 78.960 > 41 60 Se 0.87615997445344 0.75000000000000 0.90223313090130 78.960 > 41 61 Se 0.00000000000000 0.12384002554656 0.65223313090130 78.960 > 45 62 Se 0.50000000000000 0.12384002554656 0.65223313090130 78.960 > 45 63 Se 0.00000000000000 0.62384002554656 0.65223313090130 78.960 > 45 64 Se 0.50000000000000 0.62384002554656 0.65223313090130 78.960 > 45 65 Te 0.00000000000000 0.00000000000000 0.02438072602390 127.600 > 65 66 Te 0.50000000000000 0.00000000000000 0.02438072602390 127.600 > 65 67 Te 0.00000000000000 0.50000000000000 0.02438072602390 127.600 > 65 68 Te 0.50000000000000 0.50000000000000 0.02438072602390 127.600 > 65 69 Te 0.00000000000000 0.25000000000000 0.27438072602390 127.600 > 69 70 Te 0.50000000000000 0.25000000000000 0.27438072602390 127.600 > 69 71 Te 0.00000000000000 0.75000000000000 0.27438072602390 127.600 > 69 72 Te 0.50000000000000 0.75000000000000 0.27438072602390 127.600 > 69 73 Te 0.25000000000000 0.25000000000000 0.52438072602390 127.600 > 65 74 Te 0.75000000000000 0.25000000000000 0.52438072602390 127.600 > 65 75 Te 0.25000000000000 0.75000000000000 0.52438072602390 127.600 > 65 76 Te 0.75000000000000 0.75000000000000 0.52438072602390 127.600 > 65 77 Te 0.25000000000000 0.00000000000000 0.77438072602390 127.600 > 69 78 Te 0.75000000000000 0.00000000000000 0.77438072602390 127.600 > 69 79 Te 0.25000000000000 0.50000000000000 0.77438072602390 127.600 > 69 80 Te 0.75000000000000 0.50000000000000 0.77438072602390 127.600 > 69 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.9002836 0.0000000 0.0000000 0.0000000 7.9002836 0.0000000 0.0000000 0.0000000 7.0000447 -------------------------- Born effective charges -------------------------- 1 Ga 1.5467686 0.0000000 0.0000000 0.0000000 3.3867268 -0.1731184 0.0000000 -0.6724511 2.1158795 2 Ga 3.3867268 0.0000000 0.1731184 0.0000000 1.5467686 0.0000000 0.6724511 0.0000000 2.1158795 3 Ga 3.3867268 0.0000000 -0.1731184 0.0000000 1.5467686 0.0000000 -0.6724511 0.0000000 2.1158795 4 Ga 1.5467686 0.0000000 0.0000000 0.0000000 3.3867268 0.1731184 0.0000000 0.6724511 2.1158795 5 Se -1.9695000 0.0000000 0.0000000 0.0000000 -1.5434835 0.5460586 0.0000000 0.5830059 -1.6694491 6 Se -1.5434835 0.0000000 -0.5460586 0.0000000 -1.9695000 0.0000000 -0.5830059 0.0000000 -1.6694491 7 Se -1.5434835 0.0000000 0.5460586 0.0000000 -1.9695000 0.0000000 0.5830059 0.0000000 -1.6694491 8 Se -1.9695000 0.0000000 0.0000000 0.0000000 -1.5434835 -0.5460586 0.0000000 -0.5830059 -1.6694491 9 Te -2.1049645 0.0000000 0.0000000 0.0000000 -0.7360594 0.0000000 0.0000000 0.0000000 -0.8928609 10 Te -0.7360594 0.0000000 0.0000000 0.0000000 -2.1049645 0.0000000 0.0000000 0.0000000 -0.8928609 ---------------------------------------------------------------------------- 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: 0.00000002 (yyy) 0.00000002 (yyy) 0.00000002 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000001 (xz) -0.00000001 (xz) 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 07:09:58]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:09:58]------------------------- Compiled with OpenMP support (max 48 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: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1md (109) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.627503685000000 3.627503685000000 5.336283695000000 b 3.627503685000000 -3.627503685000000 5.336283695000000 c 3.627503685000000 3.627503685000000 -5.336283695000000 Atomic positions (fractional): 1 Ga 0.20061121328421 0.42607649108675 0.77453472219746 69.723 2 Ga 0.17607649108675 0.90154176888929 0.72546527780254 69.723 3 Ga 0.17607649108675 0.45061121328421 0.27453472219746 69.723 4 Ga 0.65154176888929 0.42607649108675 0.22546527780254 69.723 5 Se 0.40455307980817 0.65223313090130 0.75231994890687 78.960 6 Se 0.40223313090130 0.14991318199442 0.74768005109313 78.960 7 Se 0.40223313090130 0.65455307980817 0.25231994890687 78.960 8 Se 0.89991318199442 0.65223313090130 0.24768005109313 78.960 9 Te 0.02438072602390 0.02438072602390 0.00000000000000 127.600 10 Te 0.77438072602390 0.27438072602390 0.50000000000000 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.510014740000001 0.000000000000000 0.000000000000000 b 0.000000000000000 14.510014740000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.672567389999999 Atomic positions (fractional): 1 Ga 0.00000000000000 0.38726736109873 0.42607649108675 69.723 > 1 2 Ga 0.50000000000000 0.38726736109873 0.42607649108675 69.723 > 1 3 Ga 0.00000000000000 0.88726736109873 0.42607649108675 69.723 > 1 4 Ga 0.50000000000000 0.88726736109873 0.42607649108675 69.723 > 1 5 Ga 0.36273263890127 0.00000000000000 0.17607649108675 69.723 > 5 6 Ga 0.86273263890127 0.00000000000000 0.17607649108675 69.723 > 5 7 Ga 0.36273263890127 0.50000000000000 0.17607649108675 69.723 > 5 8 Ga 0.86273263890127 0.50000000000000 0.17607649108675 69.723 > 5 9 Ga 0.13726736109873 0.00000000000000 0.17607649108675 69.723 > 9 10 Ga 0.63726736109873 0.00000000000000 0.17607649108675 69.723 > 9 11 Ga 0.13726736109873 0.50000000000000 0.17607649108675 69.723 > 9 12 Ga 0.63726736109873 0.50000000000000 0.17607649108675 69.723 > 9 13 Ga 0.00000000000000 0.11273263890127 0.42607649108675 69.723 > 13 14 Ga 0.50000000000000 0.11273263890127 0.42607649108675 69.723 > 13 15 Ga 0.00000000000000 0.61273263890127 0.42607649108675 69.723 > 13 16 Ga 0.50000000000000 0.61273263890127 0.42607649108675 69.723 > 13 17 Ga 0.25000000000000 0.13726736109873 0.92607649108675 69.723 > 1 18 Ga 0.75000000000000 0.13726736109873 0.92607649108675 69.723 > 1 19 Ga 0.25000000000000 0.63726736109873 0.92607649108675 69.723 > 1 20 Ga 0.75000000000000 0.63726736109873 0.92607649108675 69.723 > 1 21 Ga 0.11273263890127 0.25000000000000 0.67607649108675 69.723 > 5 22 Ga 0.61273263890127 0.25000000000000 0.67607649108675 69.723 > 5 23 Ga 0.11273263890127 0.75000000000000 0.67607649108675 69.723 > 5 24 Ga 0.61273263890127 0.75000000000000 0.67607649108675 69.723 > 5 25 Ga 0.38726736109873 0.25000000000000 0.67607649108675 69.723 > 9 26 Ga 0.88726736109873 0.25000000000000 0.67607649108675 69.723 > 9 27 Ga 0.38726736109873 0.75000000000000 0.67607649108675 69.723 > 9 28 Ga 0.88726736109873 0.75000000000000 0.67607649108675 69.723 > 9 29 Ga 0.25000000000000 0.36273263890127 0.92607649108675 69.723 > 13 30 Ga 0.75000000000000 0.36273263890127 0.92607649108675 69.723 > 13 31 Ga 0.25000000000000 0.86273263890127 0.92607649108675 69.723 > 13 32 Ga 0.75000000000000 0.86273263890127 0.92607649108675 69.723 > 13 33 Se 0.25000000000000 0.12615997445344 0.15223313090130 78.960 > 33 34 Se 0.75000000000000 0.12615997445344 0.15223313090130 78.960 > 33 35 Se 0.25000000000000 0.62615997445344 0.15223313090130 78.960 > 33 36 Se 0.75000000000000 0.62615997445344 0.15223313090130 78.960 > 33 37 Se 0.37384002554656 0.00000000000000 0.40223313090130 78.960 > 37 38 Se 0.87384002554656 0.00000000000000 0.40223313090130 78.960 > 37 39 Se 0.37384002554656 0.50000000000000 0.40223313090130 78.960 > 37 40 Se 0.87384002554656 0.50000000000000 0.40223313090130 78.960 > 37 41 Se 0.12615997445344 0.00000000000000 0.40223313090130 78.960 > 41 42 Se 0.62615997445344 0.00000000000000 0.40223313090130 78.960 > 41 43 Se 0.12615997445344 0.50000000000000 0.40223313090130 78.960 > 41 44 Se 0.62615997445344 0.50000000000000 0.40223313090130 78.960 > 41 45 Se 0.25000000000000 0.37384002554656 0.15223313090130 78.960 > 45 46 Se 0.75000000000000 0.37384002554656 0.15223313090130 78.960 > 45 47 Se 0.25000000000000 0.87384002554656 0.15223313090130 78.960 > 45 48 Se 0.75000000000000 0.87384002554656 0.15223313090130 78.960 > 45 49 Se 0.00000000000000 0.37615997445344 0.65223313090130 78.960 > 33 50 Se 0.50000000000000 0.37615997445344 0.65223313090130 78.960 > 33 51 Se 0.00000000000000 0.87615997445344 0.65223313090130 78.960 > 33 52 Se 0.50000000000000 0.87615997445344 0.65223313090130 78.960 > 33 53 Se 0.12384002554656 0.25000000000000 0.90223313090130 78.960 > 37 54 Se 0.62384002554656 0.25000000000000 0.90223313090130 78.960 > 37 55 Se 0.12384002554656 0.75000000000000 0.90223313090130 78.960 > 37 56 Se 0.62384002554656 0.75000000000000 0.90223313090130 78.960 > 37 57 Se 0.37615997445344 0.25000000000000 0.90223313090130 78.960 > 41 58 Se 0.87615997445344 0.25000000000000 0.90223313090130 78.960 > 41 59 Se 0.37615997445344 0.75000000000000 0.90223313090130 78.960 > 41 60 Se 0.87615997445344 0.75000000000000 0.90223313090130 78.960 > 41 61 Se 0.00000000000000 0.12384002554656 0.65223313090130 78.960 > 45 62 Se 0.50000000000000 0.12384002554656 0.65223313090130 78.960 > 45 63 Se 0.00000000000000 0.62384002554656 0.65223313090130 78.960 > 45 64 Se 0.50000000000000 0.62384002554656 0.65223313090130 78.960 > 45 65 Te 0.00000000000000 0.00000000000000 0.02438072602390 127.600 > 65 66 Te 0.50000000000000 0.00000000000000 0.02438072602390 127.600 > 65 67 Te 0.00000000000000 0.50000000000000 0.02438072602390 127.600 > 65 68 Te 0.50000000000000 0.50000000000000 0.02438072602390 127.600 > 65 69 Te 0.00000000000000 0.25000000000000 0.27438072602390 127.600 > 69 70 Te 0.50000000000000 0.25000000000000 0.27438072602390 127.600 > 69 71 Te 0.00000000000000 0.75000000000000 0.27438072602390 127.600 > 69 72 Te 0.50000000000000 0.75000000000000 0.27438072602390 127.600 > 69 73 Te 0.25000000000000 0.25000000000000 0.52438072602390 127.600 > 65 74 Te 0.75000000000000 0.25000000000000 0.52438072602390 127.600 > 65 75 Te 0.25000000000000 0.75000000000000 0.52438072602390 127.600 > 65 76 Te 0.75000000000000 0.75000000000000 0.52438072602390 127.600 > 65 77 Te 0.25000000000000 0.00000000000000 0.77438072602390 127.600 > 69 78 Te 0.75000000000000 0.00000000000000 0.77438072602390 127.600 > 69 79 Te 0.25000000000000 0.50000000000000 0.77438072602390 127.600 > 69 80 Te 0.75000000000000 0.50000000000000 0.77438072602390 127.600 > 69 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 7.9002836 0.0000000 0.0000000 0.0000000 7.9002836 0.0000000 0.0000000 0.0000000 7.0000447 -------------------------- Born effective charges -------------------------- 1 Ga 1.5467686 0.0000000 0.0000000 0.0000000 3.3867268 -0.1731184 0.0000000 -0.6724511 2.1158795 2 Ga 3.3867268 0.0000000 0.1731184 0.0000000 1.5467686 0.0000000 0.6724511 0.0000000 2.1158795 3 Ga 3.3867268 0.0000000 -0.1731184 0.0000000 1.5467686 0.0000000 -0.6724511 0.0000000 2.1158795 4 Ga 1.5467686 0.0000000 0.0000000 0.0000000 3.3867268 0.1731184 0.0000000 0.6724511 2.1158795 5 Se -1.9695000 0.0000000 0.0000000 0.0000000 -1.5434835 0.5460586 0.0000000 0.5830059 -1.6694491 6 Se -1.5434835 0.0000000 -0.5460586 0.0000000 -1.9695000 0.0000000 -0.5830059 0.0000000 -1.6694491 7 Se -1.5434835 0.0000000 0.5460586 0.0000000 -1.9695000 0.0000000 0.5830059 0.0000000 -1.6694491 8 Se -1.9695000 0.0000000 0.0000000 0.0000000 -1.5434835 -0.5460586 0.0000000 -0.5830059 -1.6694491 9 Te -2.1049645 0.0000000 0.0000000 0.0000000 -0.7360594 0.0000000 0.0000000 0.0000000 -0.8928609 10 Te -0.7360594 0.0000000 0.0000000 0.0000000 -2.1049645 0.0000000 0.0000000 0.0000000 -0.8928609 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000002 (yyy) 0.00000002 (yyy) 0.00000002 (yyy) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- 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 ... Generalized regular grid: [ 1 7 70 ] Grid generation matrix: [ 0 7 7 ] [ 7 0 7 ] [ 5 5 0 ] 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: 0.63, Number of G-points: 315, Lambda: 0.18 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/60) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.84e-04 2.84e-04 Number of triplets: 60 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 1.159 ( 0.000 0.000 -0.000) 0.000 1.159 ( 0.000 0.000 0.000) 0.000 1.358 ( 0.000 0.000 0.000) 0.000 1.633 ( 0.000 -0.000 0.000) 0.000 1.633 ( 0.000 0.000 -0.000) 0.000 1.894 ( -0.000 0.000 -0.000) 0.000 2.236 ( 0.000 0.000 0.000) 0.000 2.236 ( 0.000 0.000 0.000) 0.000 2.554 ( -0.000 0.000 -0.000) 0.000 3.170 ( 0.000 0.000 -0.000) 0.000 4.397 ( 0.000 0.000 0.000) 0.000 4.794 ( -0.000 -0.000 -0.000) 0.000 4.835 ( -0.000 0.000 0.000) 0.000 4.835 ( 0.000 0.000 0.000) 0.000 5.456 ( 0.000 0.000 0.000) 0.000 5.540 ( -0.000 -0.000 -0.000) 0.000 5.559 ( -0.000 -0.000 0.000) 0.000 5.880 ( 0.000 -0.000 0.000) 0.000 5.880 ( -0.000 0.000 0.000) 0.000 6.594 ( 0.000 -0.000 0.000) 0.000 6.889 ( 0.000 0.000 -0.000) 0.000 6.889 ( 0.000 0.000 -0.000) 0.000 7.257 ( 0.000 0.000 -0.000) 0.000 7.602 ( 0.000 0.000 0.000) 0.000 7.602 ( 0.000 -0.000 -0.000) 0.000 7.957 ( 0.000 0.000 -0.000) 0.000 8.516 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 1 (2/60) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.84e-04 2.84e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.471 ( 9.428 9.428 0.000) 13.333 0.519 ( 11.791 11.791 0.000) 16.675 0.725 ( 10.822 10.822 0.000) 15.305 1.146 ( -0.378 -0.378 0.000) 0.535 1.193 ( 5.545 5.545 0.000) 7.842 1.491 ( 5.466 5.466 0.000) 7.730 1.561 ( -2.565 -2.565 0.000) 3.627 1.794 ( 6.621 6.621 0.000) 9.364 1.952 ( 1.053 1.053 0.000) 1.490 2.292 ( 3.696 3.696 0.000) 5.227 2.349 ( 5.216 5.216 0.000) 7.376 2.553 ( -0.072 -0.072 0.000) 0.101 3.160 ( -0.466 -0.466 0.000) 0.658 4.280 ( -5.634 -5.634 0.000) 7.967 4.600 ( -5.872 -5.872 0.000) 8.304 4.792 ( -2.143 -2.143 0.000) 3.031 4.951 ( 1.981 1.981 0.000) 2.802 5.480 ( 1.122 1.122 0.000) 1.587 5.486 ( -2.940 -2.940 0.000) 4.158 5.574 ( 0.715 0.715 0.000) 1.011 5.949 ( 3.197 3.197 0.000) 4.522 6.433 ( -2.828 -2.828 0.000) 4.000 6.702 ( 2.990 2.990 0.000) 4.228 6.905 ( 0.866 0.866 0.000) 1.225 6.952 ( 2.249 2.249 0.000) 3.180 7.222 ( -1.620 -1.620 0.000) 2.291 7.615 ( 0.734 0.734 0.000) 1.038 7.751 ( -3.291 -3.291 0.000) 4.654 7.978 ( 0.791 0.791 0.000) 1.119 8.458 ( -2.756 -2.756 0.000) 3.898 ======================= Grid point 2 (3/60) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.84e-04 2.84e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.664 ( 0.455 0.455 0.000) 0.643 0.810 ( 1.572 1.572 0.000) 2.223 0.895 ( 3.468 3.468 0.000) 4.905 1.185 ( 2.161 2.161 0.000) 3.056 1.498 ( 0.552 0.552 0.000) 0.780 1.602 ( 8.574 8.574 0.000) 12.125 1.745 ( 7.054 7.054 0.000) 9.976 1.954 ( -0.067 -0.067 0.000) 0.094 2.075 ( 7.040 7.040 0.000) 9.957 2.444 ( 1.076 1.076 0.000) 1.522 2.615 ( 5.096 5.096 0.000) 7.206 2.647 ( 9.634 9.634 0.000) 13.624 3.132 ( -1.009 -1.009 0.000) 1.426 3.982 ( -9.143 -9.143 0.000) 12.931 4.398 ( -3.623 -3.623 0.000) 5.124 4.671 ( -3.892 -3.892 0.000) 5.504 4.990 ( 0.274 0.274 0.000) 0.388 5.316 ( -5.359 -5.359 0.000) 7.578 5.532 ( 1.381 1.381 0.000) 1.953 5.600 ( 0.454 0.454 0.000) 0.642 6.096 ( 3.792 3.792 0.000) 5.362 6.343 ( -1.708 -1.708 0.000) 2.416 6.806 ( 2.363 2.363 0.000) 3.342 6.948 ( 0.985 0.985 0.000) 1.393 7.064 ( 3.011 3.011 0.000) 4.259 7.152 ( -1.490 -1.490 0.000) 2.108 7.615 ( -2.856 -2.856 0.000) 4.039 7.655 ( 0.917 0.917 0.000) 1.297 8.004 ( 0.599 0.599 0.000) 0.847 8.319 ( -3.993 -3.993 0.000) 5.648 ======================= Grid point 3 (4/60) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.84e-04 2.84e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.662 ( 0.764 0.764 0.000) 1.080 0.746 ( -2.981 -2.981 0.000) 4.216 1.039 ( 3.468 3.468 0.000) 4.904 1.164 ( -2.695 -2.695 0.000) 3.811 1.638 ( 4.528 4.528 0.000) 6.404 1.743 ( -0.239 -0.239 0.000) 0.339 1.962 ( 2.826 2.826 0.000) 3.997 1.980 ( 1.026 1.026 0.000) 1.452 2.309 ( 4.355 4.355 0.000) 6.159 2.417 ( -1.587 -1.587 0.000) 2.244 2.844 ( 5.027 5.027 0.000) 7.109 2.962 ( 0.993 0.993 0.000) 1.404 3.175 ( 7.771 7.771 0.000) 10.990 3.585 ( -10.770 -10.770 0.000) 15.231 4.360 ( 1.760 1.760 0.000) 2.489 4.499 ( -4.537 -4.537 0.000) 6.416 5.007 ( 1.106 1.106 0.000) 1.564 5.111 ( -4.312 -4.312 0.000) 6.098 5.580 ( 0.960 0.960 0.000) 1.358 5.604 ( -0.258 -0.258 0.000) 0.365 6.220 ( 2.369 2.369 0.000) 3.350 6.288 ( -1.302 -1.302 0.000) 1.841 6.890 ( 1.892 1.892 0.000) 2.676 6.950 ( -0.976 -0.976 0.000) 1.380 7.134 ( 0.505 0.505 0.000) 0.715 7.145 ( 0.661 0.661 0.000) 0.934 7.576 ( 1.047 1.047 0.000) 1.480 7.647 ( -1.530 -1.530 0.000) 2.164 8.051 ( 2.092 2.092 0.000) 2.959 8.166 ( -3.571 -3.571 0.000) 5.050 ======================= Grid point 7 (5/60) ======================= q-point: ( 0.41 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.84e-04 2.84e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.637 ( 0.000 2.516 0.947) 2.688 0.788 ( -0.000 3.291 -1.982) 3.842 0.876 ( -0.000 -3.560 -1.101) 3.727 1.064 ( 0.000 1.274 0.530) 1.380 1.463 ( -0.000 1.283 -0.601) 1.417 1.542 ( 0.000 0.880 -0.025) 0.880 1.877 ( 0.000 5.966 1.335) 6.113 1.985 ( 0.000 3.699 2.632) 4.540 2.110 ( 0.000 1.145 0.697) 1.340 2.360 ( 0.000 -1.009 2.112) 2.340 2.633 ( 0.000 2.208 0.244) 2.221 2.857 ( 0.000 9.373 1.455) 9.485 3.335 ( 0.000 -0.675 7.362) 7.393 3.982 ( -0.000 -5.310 -2.770) 5.989 4.435 ( -0.000 -2.318 -0.750) 2.436 4.656 ( -0.000 -1.482 -1.224) 1.922 4.909 ( -0.000 -0.989 -0.758) 1.246 5.334 ( -0.000 -1.731 -2.404) 2.962 5.469 ( -0.000 -0.003 -0.330) 0.330 5.579 ( 0.000 0.299 0.134) 0.328 6.003 ( 0.000 0.973 0.836) 1.283 6.340 ( -0.000 1.424 -0.713) 1.593 6.789 ( 0.000 -0.052 0.084) 0.099 6.861 ( -0.000 -0.090 -0.367) 0.378 7.163 ( 0.000 1.140 0.937) 1.475 7.307 ( 0.000 0.663 4.871) 4.916 7.467 ( -0.000 -1.102 -1.043) 1.517 7.641 ( -0.000 0.667 -3.878) 3.935 7.930 ( -0.000 -0.495 -1.973) 2.034 8.321 ( -0.000 -3.094 -0.294) 3.108 ======================= Grid point 8 (6/60) ======================= q-point: (-0.59 -0.01 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.84e-04 2.84e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.667 ( -2.293 4.486 -3.723) 6.264 0.907 ( 3.451 -0.233 -3.415) 4.861 1.004 ( 9.478 2.497 -1.112) 9.864 1.050 ( -0.907 1.290 -2.160) 2.674 1.448 ( 2.152 -1.632 -1.004) 2.882 1.686 ( 8.833 1.138 -1.653) 9.058 1.904 ( 0.242 -3.446 -1.535) 3.780 2.057 ( 2.305 -0.961 1.798) 3.078 2.091 ( 0.655 -0.912 -0.469) 1.216 2.354 ( -0.923 0.513 1.423) 1.772 2.641 ( -1.224 0.284 -2.645) 2.928 2.889 ( 0.903 -6.196 -0.825) 6.316 3.407 ( -1.880 8.777 -1.706) 9.137 3.895 ( -6.243 2.723 -0.000) 6.811 4.392 ( -2.361 1.221 -0.012) 2.658 4.599 ( -3.344 -0.373 0.672) 3.431 4.941 ( 3.354 0.313 0.309) 3.382 5.254 ( -4.194 -1.353 1.244) 4.579 5.487 ( 1.760 -0.277 -0.138) 1.787 5.580 ( 0.659 -0.951 0.620) 1.313 6.073 ( 4.494 0.888 -1.010) 4.691 6.321 ( -0.719 -2.241 0.497) 2.406 6.812 ( 1.370 0.579 -0.997) 1.791 6.880 ( 2.291 -0.652 0.526) 2.440 7.176 ( -0.543 0.791 -0.619) 1.142 7.293 ( -2.684 0.946 2.441) 3.749 7.466 ( 1.500 -0.887 0.554) 1.828 7.647 ( 1.623 -1.677 -1.794) 2.944 7.914 ( 0.373 -1.253 -0.389) 1.364 8.267 ( -1.888 -0.149 2.939) 3.496 ======================= Grid point 9 (7/60) ======================= q-point: (-0.59 -0.01 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.84e-04 2.84e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.719 ( -4.490 4.490 -4.315) 7.677 0.889 ( -1.235 1.235 -0.939) 1.983 1.086 ( 0.738 -0.738 -4.184) 4.312 1.139 ( 1.364 -1.364 -0.449) 1.980 1.488 ( 8.368 -8.368 0.251) 11.837 1.825 ( 3.389 -3.389 -1.710) 5.088 1.827 ( 4.129 -4.129 -4.384) 7.301 2.029 ( 1.045 -1.045 2.109) 2.575 2.127 ( 4.510 -4.510 -4.392) 7.745 2.336 ( -2.376 2.376 2.951) 4.472 2.632 ( 1.782 -1.782 -3.824) 4.580 2.801 ( 3.455 -3.455 -3.222) 5.853 3.495 ( -4.689 4.689 -7.757) 10.206 3.853 ( -9.536 9.536 3.656) 13.973 4.390 ( -1.718 1.718 -0.997) 2.626 4.550 ( -2.515 2.515 2.659) 4.441 5.000 ( 1.259 -1.259 -0.329) 1.811 5.176 ( -2.275 2.275 4.117) 5.225 5.508 ( 1.390 -1.390 0.076) 1.968 5.573 ( 1.041 -1.041 0.706) 1.632 6.161 ( 1.914 -1.914 -1.899) 3.307 6.261 ( 1.912 -1.912 0.959) 2.869 6.838 ( 1.227 -1.227 -0.869) 1.941 6.902 ( 1.475 -1.475 1.103) 2.360 7.178 ( -1.028 1.028 -0.849) 1.683 7.270 ( -1.902 1.902 0.717) 2.784 7.475 ( 1.458 -1.458 0.215) 2.073 7.643 ( 2.397 -2.397 -0.238) 3.398 7.905 ( 1.381 -1.381 0.358) 1.985 8.247 ( -2.114 2.114 4.349) 5.278 ======================= Grid point 12 (8/60) ======================= q-point: ( 0.41 -0.01 -0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.84e-04 2.84e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.676 ( 3.339 2.449 4.446) 6.075 0.808 ( -3.791 6.526 3.821) 8.459 0.969 ( -4.134 -0.182 3.639) 5.511 1.074 ( 4.187 5.630 -0.246) 7.020 1.364 ( -7.373 1.419 -0.764) 7.548 1.641 ( -2.552 6.869 2.763) 7.831 1.711 ( -5.998 -0.419 4.935) 7.779 1.952 ( -5.495 5.846 2.973) 8.556 2.037 ( -3.716 -1.112 0.639) 3.931 2.395 ( 1.099 0.565 1.304) 1.796 2.567 ( -2.703 -0.475 0.945) 2.902 2.660 ( -9.541 2.715 4.995) 11.106 3.366 ( 2.125 -0.938 10.248) 10.508 4.079 ( 9.290 -5.949 -2.817) 11.385 4.457 ( 4.324 -4.276 -1.201) 6.198 4.663 ( 2.403 -2.568 -3.111) 4.695 4.959 ( -0.050 2.573 -0.509) 2.623 5.326 ( 2.195 -3.638 -4.527) 6.209 5.484 ( -0.516 1.546 -0.508) 1.707 5.571 ( -1.139 0.629 -0.704) 1.479 6.045 ( -0.601 4.831 2.193) 5.340 6.267 ( -5.232 0.317 -2.170) 5.673 6.807 ( 0.602 0.370 0.784) 1.056 6.886 ( -0.382 2.222 -1.105) 2.511 7.134 ( -1.295 -0.074 3.848) 4.061 7.285 ( 0.924 -1.862 3.632) 4.184 7.508 ( 1.434 1.142 -3.525) 3.973 7.608 ( -2.991 0.407 -2.972) 4.236 7.931 ( -0.372 0.125 -2.650) 2.679 8.372 ( 4.172 -2.593 -2.901) 5.705 ======================= Grid point 14 (9/60) ======================= q-point: (-0.17 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.84e-04 2.84e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.380 ( -0.000 -6.889 -8.749) 11.136 0.474 ( -0.000 -8.057 -13.008) 15.301 0.682 ( -0.000 -21.728 -5.292) 22.363 1.107 ( 0.000 5.102 -0.492) 5.126 1.228 ( -0.000 -5.753 -0.555) 5.780 1.451 ( -0.000 -1.686 -4.987) 5.265 1.634 ( -0.000 -0.256 -0.561) 0.617 1.683 ( -0.000 -5.040 -1.444) 5.243 1.950 ( -0.000 -4.754 -0.056) 4.754 2.295 ( -0.000 -1.059 -4.602) 4.723 2.344 ( -0.000 -6.229 -4.633) 7.763 2.551 ( 0.000 -0.466 0.526) 0.703 3.237 ( -0.000 1.778 -7.026) 7.247 4.330 ( 0.000 5.996 0.825) 6.053 4.665 ( 0.000 7.265 1.158) 7.356 4.789 ( 0.000 2.032 2.364) 3.117 4.912 ( -0.000 -3.299 0.877) 3.414 5.463 ( -0.000 -0.708 0.226) 0.743 5.492 ( 0.000 1.270 3.826) 4.032 5.557 ( 0.000 -0.459 0.541) 0.709 5.916 ( -0.000 -1.019 -2.360) 2.571 6.182 ( 0.000 -13.765 10.792) 17.491 6.830 ( -0.000 4.415 -2.779) 5.217 6.877 ( 0.000 -0.001 1.051) 1.051 7.017 ( -0.000 0.896 -7.165) 7.221 7.263 ( -0.000 1.446 -2.470) 2.863 7.565 ( 0.000 1.190 2.368) 2.650 7.680 ( 0.000 -4.053 8.017) 8.983 7.957 ( 0.000 -1.239 1.779) 2.167 8.543 ( 0.000 6.769 -0.884) 6.827 ======================= Grid point 16 (10/60) ======================= q-point: (-0.17 -0.03 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.84e-04 2.84e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.621 ( 1.559 5.316 -1.136) 5.656 0.758 ( 9.276 6.914 -1.929) 11.729 0.919 ( 5.402 -2.503 -1.879) 6.243 1.087 ( -3.058 5.947 0.916) 6.750 1.395 ( 9.072 2.866 2.442) 9.823 1.589 ( 5.799 1.417 -2.930) 6.650 1.629 ( 4.620 2.918 -3.003) 6.235 1.906 ( 4.365 7.413 -1.906) 8.812 2.016 ( 3.480 -1.720 -1.134) 4.045 2.364 ( 0.852 4.578 -1.448) 4.877 2.564 ( 5.164 0.577 -0.660) 5.238 2.579 ( 9.953 2.219 -2.654) 10.537 3.205 ( -1.164 -0.370 -6.281) 6.399 4.120 ( -8.625 -5.780 1.542) 10.497 4.478 ( -4.913 -4.754 0.910) 6.897 4.714 ( -3.203 -2.381 2.088) 4.505 4.967 ( -0.113 1.851 0.330) 1.884 5.396 ( -3.414 -4.601 2.703) 6.335 5.494 ( 0.592 1.679 0.460) 1.839 5.581 ( 0.633 0.817 0.447) 1.126 6.012 ( 1.830 5.281 -1.206) 5.718 6.330 ( 1.985 -0.450 4.109) 4.586 6.785 ( 0.605 0.759 -1.449) 1.744 6.903 ( -0.163 2.302 0.645) 2.396 7.063 ( 3.977 0.371 -3.336) 5.205 7.214 ( -1.832 -1.259 -3.221) 3.913 7.562 ( -3.056 2.527 2.034) 4.457 7.680 ( 1.678 -3.122 3.993) 5.339 7.979 ( 0.754 -0.051 2.229) 2.354 8.392 ( -5.381 -2.661 -0.491) 6.024 ======================= Grid point 17 (11/60) ======================= q-point: (-0.17 -0.03 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.84e-04 2.84e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.649 ( -0.314 -0.014 1.742) 1.770 0.852 ( 1.205 -6.038 -0.609) 6.187 1.021 ( 4.444 2.689 -2.215) 5.647 1.180 ( -0.139 2.726 1.093) 2.940 1.569 ( 1.115 8.132 -3.564) 8.949 1.758 ( 4.877 0.741 -3.541) 6.073 1.849 ( 5.304 5.541 1.369) 7.792 1.985 ( 0.984 0.063 -1.804) 2.056 2.166 ( 4.078 5.716 2.255) 7.375 2.409 ( -2.170 0.661 1.818) 2.907 2.684 ( 2.868 6.151 1.988) 7.072 2.887 ( 9.497 2.309 0.196) 9.776 3.187 ( 2.371 -0.262 -5.238) 5.755 3.792 ( -7.161 -11.121 1.900) 13.363 4.355 ( -0.258 -1.318 0.149) 1.351 4.576 ( -3.685 -4.343 1.374) 5.859 4.990 ( -0.267 1.559 -0.454) 1.646 5.210 ( -4.109 -5.680 0.675) 7.043 5.542 ( 0.196 2.152 0.588) 2.239 5.599 ( -0.187 0.381 0.184) 0.462 6.153 ( 1.772 4.724 -0.121) 5.047 6.315 ( -0.612 -1.334 0.024) 1.468 6.847 ( 1.796 2.140 0.398) 2.822 6.940 ( -0.931 1.790 0.360) 2.049 7.141 ( 1.863 0.017 -0.693) 1.988 7.166 ( 0.347 -0.916 -3.291) 3.433 7.539 ( -1.542 1.622 1.266) 2.571 7.675 ( 0.557 -1.247 0.423) 1.430 7.997 ( 0.345 1.524 2.132) 2.643 8.235 ( -4.486 -3.058 -0.686) 5.473 ======================= Grid point 18 (12/60) ======================= q-point: (-0.17 -0.03 -0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.84e-04 2.84e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.668 ( 0.754 -0.754 2.522) 2.739 0.759 ( 4.076 -4.076 -0.427) 5.780 1.118 ( -0.134 0.134 -0.924) 0.944 1.167 ( 1.441 -1.441 -2.089) 2.919 1.707 ( -3.201 3.201 -2.171) 5.021 1.784 ( 1.490 -1.490 -7.088) 7.394 1.957 ( -2.365 2.365 0.638) 3.405 2.010 ( -0.152 0.152 -1.454) 1.469 2.323 ( -1.234 1.234 4.039) 4.400 2.334 ( -0.460 0.460 3.757) 3.813 2.828 ( -4.220 4.220 3.822) 7.087 2.923 ( -0.987 0.987 0.016) 1.396 3.381 ( 3.365 -3.365 2.364) 5.314 3.465 ( 6.449 -6.449 -1.874) 9.311 4.402 ( -0.203 0.203 1.168) 1.202 4.436 ( 1.456 -1.456 -0.682) 2.169 5.039 ( -0.493 0.493 -0.019) 0.698 5.064 ( 0.839 -0.839 -1.400) 1.835 5.574 ( -1.196 1.196 0.760) 1.855 5.593 ( -0.275 0.275 -0.089) 0.398 6.244 ( -1.126 1.126 0.495) 1.668 6.272 ( 0.110 -0.110 -0.895) 0.908 6.911 ( -1.014 1.014 0.537) 1.531 6.926 ( -0.320 0.320 -0.395) 0.601 7.144 ( -0.115 0.115 -0.384) 0.417 7.175 ( 1.213 -1.213 -1.565) 2.323 7.577 ( -1.747 1.747 1.366) 2.823 7.634 ( 0.937 -0.937 -1.320) 1.870 8.048 ( -2.777 2.777 2.289) 4.546 8.129 ( 1.194 -1.194 -1.558) 2.298 ======================= Grid point 22 (13/60) ======================= q-point: ( 0.24 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.84e-04 2.84e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.519 ( 0.000 6.744 2.300) 7.125 0.682 ( 0.000 11.806 -0.840) 11.836 0.978 ( 0.000 7.538 0.615) 7.563 0.998 ( -0.000 -5.510 -0.919) 5.586 1.401 ( 0.000 9.022 -0.385) 9.031 1.495 ( 0.000 2.951 1.569) 3.342 1.672 ( 0.000 5.710 2.761) 6.342 1.800 ( 0.000 6.180 3.776) 7.242 2.041 ( 0.000 3.674 0.892) 3.781 2.313 ( 0.000 0.440 3.364) 3.392 2.542 ( 0.000 13.621 3.648) 14.101 2.578 ( 0.000 2.362 -0.233) 2.374 3.209 ( 0.000 -1.300 6.375) 6.506 4.178 ( -0.000 -8.525 -1.485) 8.654 4.537 ( -0.000 -5.657 -1.036) 5.752 4.737 ( -0.000 -2.973 -1.829) 3.491 4.942 ( -0.000 -0.077 -0.783) 0.787 5.453 ( -0.000 -2.822 -3.645) 4.610 5.475 ( -0.000 0.404 -0.407) 0.574 5.568 ( 0.000 0.463 0.002) 0.463 5.946 ( 0.000 2.028 1.522) 2.536 6.335 ( -0.000 3.140 -4.990) 5.896 6.779 ( 0.000 -0.317 2.007) 2.032 6.876 ( -0.000 -0.236 -0.691) 0.730 7.062 ( 0.000 4.057 3.758) 5.530 7.227 ( 0.000 -1.921 3.324) 3.839 7.532 ( -0.000 -2.156 -1.695) 2.743 7.717 ( -0.000 0.647 -5.256) 5.296 7.981 ( -0.000 0.820 -2.700) 2.822 8.420 ( -0.000 -6.091 0.859) 6.152 ======================= Grid point 23 (14/60) ======================= q-point: ( 0.24 -0.04 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.84e-04 2.84e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.658 ( -0.376 2.952 -2.857) 4.125 0.922 ( 0.554 6.277 -2.668) 6.842 0.988 ( 2.566 2.489 -0.254) 3.584 1.049 ( 5.325 -0.181 -0.676) 5.371 1.469 ( 1.219 1.106 -1.134) 1.999 1.671 ( 7.611 3.062 -0.691) 8.233 1.815 ( -1.781 9.489 2.944) 10.094 1.975 ( 2.518 2.387 2.889) 4.515 2.075 ( 1.559 2.442 0.338) 2.917 2.357 ( 3.616 -1.178 0.453) 3.830 2.633 ( -0.068 3.665 -1.033) 3.809 2.844 ( 1.808 11.474 1.428) 11.703 3.196 ( -0.406 2.176 5.678) 6.094 3.970 ( -6.377 -5.708 -2.013) 8.792 4.406 ( -3.350 -2.199 -0.506) 4.039 4.649 ( -2.826 -3.176 -1.329) 4.454 4.951 ( 2.248 -1.151 -0.117) 2.529 5.322 ( -5.176 -4.042 -1.556) 6.749 5.499 ( 1.915 -0.048 -0.570) 1.999 5.585 ( 1.018 -0.380 0.190) 1.103 6.050 ( 5.018 2.033 0.165) 5.417 6.341 ( -1.106 -0.539 -0.368) 1.284 6.812 ( 1.305 1.683 -0.892) 2.309 6.893 ( 2.381 -0.843 -0.218) 2.535 7.144 ( -0.119 3.200 0.988) 3.351 7.189 ( -1.198 0.107 4.408) 4.570 7.503 ( 1.761 -2.672 -0.777) 3.293 7.703 ( -1.507 0.426 -2.568) 3.008 7.981 ( 0.220 -0.713 -2.800) 2.897 8.283 ( -1.741 -5.398 1.634) 5.902 ======================= Grid point 24 (15/60) ======================= q-point: ( 0.24 -0.04 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.84e-04 2.84e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.699 ( -2.235 5.330 -4.441) 7.289 0.873 ( -6.521 1.050 -0.166) 6.607 1.105 ( 0.870 3.921 -1.651) 4.343 1.176 ( 2.202 -0.271 -0.932) 2.407 1.578 ( 8.411 -0.870 1.057) 8.522 1.816 ( -0.423 1.776 5.342) 5.645 1.897 ( 2.391 -0.720 0.315) 2.517 1.989 ( 1.385 -1.028 1.932) 2.590 2.226 ( 6.015 1.847 -3.188) 7.053 2.353 ( 0.264 -3.541 -1.871) 4.014 2.725 ( 3.905 1.293 -4.098) 5.807 2.912 ( 0.501 -4.303 0.123) 4.334 3.380 ( -0.328 14.538 0.247) 14.543 3.711 ( -12.917 -0.740 -0.432) 12.946 4.379 ( 0.404 2.322 -0.625) 2.438 4.514 ( -4.552 -2.305 0.055) 5.103 4.996 ( 2.737 1.056 0.405) 2.961 5.137 ( -5.070 -3.231 0.967) 6.089 5.537 ( 2.268 -0.692 -0.736) 2.483 5.584 ( 0.711 -1.238 0.450) 1.497 6.183 ( 4.366 1.345 -0.641) 4.614 6.291 ( -1.232 -2.018 0.662) 2.455 6.871 ( 2.159 0.342 -0.949) 2.383 6.913 ( 1.605 -1.518 0.295) 2.229 7.152 ( -0.820 0.636 0.896) 1.371 7.201 ( -1.523 1.798 2.146) 3.187 7.522 ( 3.210 -0.396 -1.258) 3.471 7.664 ( -1.523 -1.579 0.670) 2.294 7.985 ( 2.714 -1.754 -3.272) 4.598 8.166 ( -1.868 -2.118 3.159) 4.237 ======================= Grid point 28 (16/60) ======================= q-point: ( 0.24 -0.04 -0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.84e-04 2.84e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.548 ( -6.280 6.280 8.480) 12.279 0.589 ( -9.832 9.832 6.242) 15.241 0.747 ( -9.164 9.164 2.215) 13.148 1.150 ( 0.627 -0.627 0.357) 0.955 1.193 ( -4.183 4.183 0.454) 5.933 1.533 ( -5.078 5.078 3.965) 8.204 1.573 ( 1.779 -1.779 1.468) 2.912 1.797 ( -6.729 6.729 0.663) 9.539 1.961 ( -1.544 1.544 0.722) 2.300 2.321 ( -2.640 2.640 3.060) 4.827 2.399 ( -5.337 5.337 5.051) 9.082 2.548 ( 0.047 -0.047 -0.523) 0.527 3.225 ( 0.880 -0.880 6.682) 6.797 4.271 ( 5.816 -5.816 -1.004) 8.287 4.589 ( 5.895 -5.895 -1.138) 8.414 4.768 ( 2.093 -2.093 -2.424) 3.826 4.946 ( -2.138 2.138 -0.557) 3.074 5.456 ( 2.723 -2.723 -3.181) 4.995 5.477 ( -1.067 1.067 -0.329) 1.544 5.567 ( -0.717 0.717 -0.701) 1.233 5.969 ( -2.924 2.924 2.069) 4.623 6.253 ( -5.394 5.394 -9.934) 12.526 6.799 ( 1.906 -1.906 3.475) 4.398 6.896 ( -0.947 0.947 -0.964) 1.650 7.012 ( -0.801 0.801 5.755) 5.866 7.248 ( 1.408 -1.408 2.619) 3.290 7.596 ( -1.000 1.000 -2.012) 2.459 7.660 ( 0.808 -0.808 -7.141) 7.232 7.962 ( -0.653 0.653 -1.616) 1.861 8.489 ( 4.407 -4.407 0.839) 6.289 ======================= Grid point 29 (17/60) ======================= q-point: (-0.34 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.84e-04 2.84e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.594 ( -0.000 -2.300 -5.261) 5.742 0.752 ( -0.000 0.067 -8.702) 8.702 0.986 ( 0.000 7.054 0.085) 7.054 1.000 ( -0.000 -6.379 -1.849) 6.642 1.387 ( -0.000 -7.071 0.983) 7.139 1.534 ( -0.000 0.131 -2.662) 2.665 1.733 ( -0.000 -6.368 -3.471) 7.252 1.879 ( -0.000 -6.602 -4.221) 7.836 2.051 ( -0.000 -4.843 0.230) 4.849 2.390 ( -0.000 1.643 -3.717) 4.064 2.582 ( -0.000 -2.724 -1.369) 3.049 2.627 ( -0.000 -11.127 -5.137) 12.256 3.376 ( -0.000 2.152 -10.802) 11.014 4.138 ( 0.000 9.381 2.762) 9.779 4.511 ( 0.000 5.135 1.668) 5.399 4.692 ( 0.000 1.994 2.841) 3.471 4.923 ( 0.000 0.036 1.086) 1.086 5.367 ( 0.000 1.592 5.062) 5.307 5.467 ( 0.000 -0.287 0.380) 0.476 5.563 ( 0.000 -1.145 0.603) 1.294 5.986 ( -0.000 -0.722 -2.663) 2.759 6.265 ( -0.000 -6.309 2.139) 6.662 6.806 ( -0.000 1.566 -0.865) 1.789 6.858 ( 0.000 -0.333 1.139) 1.186 7.136 ( -0.000 -1.217 -3.920) 4.104 7.307 ( -0.000 0.602 -4.414) 4.454 7.488 ( 0.000 0.982 2.845) 3.010 7.610 ( 0.000 -2.355 5.237) 5.742 7.930 ( 0.000 -0.436 2.602) 2.638 8.399 ( 0.000 4.556 3.277) 5.612 ======================= Grid point 30 (18/60) ======================= q-point: (-0.34 -0.06 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.84e-04 2.84e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.704 ( 6.936 -6.936 -5.215) 11.109 0.756 ( -1.565 1.565 -9.580) 9.832 0.818 ( 7.194 -7.194 -8.452) 13.227 1.158 ( -1.209 1.209 -0.403) 1.756 1.212 ( 3.021 -3.021 -1.158) 4.426 1.619 ( 2.498 -2.498 -4.310) 5.572 1.619 ( 1.201 -1.201 -3.717) 4.087 1.832 ( 6.409 -6.409 -3.363) 9.667 1.967 ( 2.476 -2.476 0.406) 3.525 2.402 ( -0.145 0.145 -4.942) 4.946 2.524 ( 4.706 -4.706 -7.804) 10.256 2.537 ( 0.326 -0.326 0.020) 0.461 3.399 ( -1.323 1.323 -11.473) 11.625 4.242 ( -6.329 6.329 2.055) 9.184 4.559 ( -5.550 5.550 2.029) 8.106 4.707 ( -1.871 1.871 3.877) 4.694 4.933 ( 2.469 -2.469 0.698) 3.561 5.370 ( -2.156 2.156 5.775) 6.530 5.469 ( 0.908 -0.908 0.403) 1.346 5.550 ( 0.799 -0.799 1.037) 1.533 6.022 ( 2.288 -2.288 -3.415) 4.704 6.147 ( 5.513 -5.513 2.058) 8.063 6.822 ( -0.862 0.862 0.117) 1.224 6.871 ( 1.146 -1.146 1.623) 2.294 7.125 ( -0.516 0.516 -5.824) 5.869 7.309 ( -1.232 1.232 -3.379) 3.802 7.534 ( -0.025 0.025 6.114) 6.114 7.547 ( 1.876 -1.876 2.825) 3.875 7.922 ( 0.365 -0.365 2.414) 2.468 8.450 ( -3.443 3.443 4.838) 6.864 ======================= Grid point 32 (19/60) ======================= q-point: (-0.34 -0.06 0.49) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.84e-04 2.84e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.629 ( -0.774 -0.706 -0.252) 1.077 0.879 ( 3.033 5.518 0.929) 6.365 0.988 ( -0.601 8.513 -0.359) 8.541 1.036 ( 0.029 -0.342 0.269) 0.436 1.446 ( 1.749 2.057 0.845) 2.829 1.668 ( 0.712 8.848 -0.436) 8.887 1.867 ( 6.927 -0.479 -2.361) 7.334 2.038 ( 2.923 3.820 -2.868) 5.600 2.086 ( 1.209 -1.496 -0.665) 2.035 2.366 ( -1.463 0.380 -0.219) 1.528 2.617 ( 2.027 -0.811 0.187) 2.191 2.870 ( 8.979 1.086 -1.229) 9.128 3.322 ( -1.122 -1.323 -6.662) 6.884 3.923 ( -5.365 -6.095 2.553) 8.512 4.396 ( -1.705 -2.960 0.444) 3.444 4.620 ( -1.760 -3.181 1.547) 3.951 4.947 ( -0.778 2.988 0.263) 3.099 5.286 ( -1.819 -4.322 2.018) 5.105 5.489 ( 0.025 1.825 0.391) 1.867 5.587 ( 0.320 0.592 0.068) 0.676 6.057 ( 0.703 4.780 -0.633) 4.873 6.332 ( 1.305 -0.780 0.562) 1.621 6.802 ( 0.205 1.434 0.005) 1.449 6.888 ( -0.141 2.354 0.304) 2.378 7.160 ( 1.032 -0.273 -0.893) 1.392 7.279 ( 0.322 -2.441 -3.872) 4.588 7.484 ( -0.968 1.255 1.186) 1.980 7.651 ( 1.154 1.012 2.256) 2.729 7.932 ( -0.403 0.317 2.074) 2.137 8.298 ( -2.925 -2.186 0.321) 3.666 ======================= Grid point 33 (20/60) ======================= q-point: ( 0.66 -0.06 -0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.84e-04 2.84e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.638 ( 2.872 -0.397 1.547) 3.286 0.866 ( 0.672 -5.899 0.484) 5.957 1.082 ( 0.850 3.849 0.869) 4.036 1.160 ( -0.659 3.845 0.537) 3.938 1.593 ( -2.269 10.965 -0.505) 11.208 1.847 ( 0.547 6.623 0.531) 6.667 1.916 ( -2.783 0.788 1.018) 3.066 2.038 ( 0.360 -1.436 -2.226) 2.673 2.171 ( 0.098 4.367 2.114) 4.853 2.318 ( -0.953 -2.899 0.592) 3.109 2.661 ( -0.459 4.267 2.108) 4.782 2.903 ( -5.513 0.415 0.862) 5.595 3.363 ( 7.916 -2.108 2.368) 8.527 3.714 ( 3.017 -11.469 -1.000) 11.901 4.365 ( 0.987 -0.107 0.724) 1.229 4.522 ( 0.109 -4.159 -0.836) 4.244 5.002 ( 0.446 2.552 -0.132) 2.594 5.161 ( -0.615 -4.685 -1.505) 4.959 5.528 ( -0.590 2.164 0.164) 2.249 5.591 ( -0.682 0.349 -0.265) 0.810 6.169 ( 0.356 4.596 0.725) 4.667 6.303 ( -1.623 -1.014 -0.623) 2.013 6.853 ( -0.123 2.615 0.820) 2.743 6.922 ( -0.758 1.524 -0.570) 1.795 7.162 ( 0.447 -0.687 -0.096) 0.825 7.239 ( 1.201 -2.590 -1.201) 3.097 7.503 ( -1.099 2.415 0.450) 2.691 7.671 ( -0.582 0.249 -0.052) 0.635 7.942 ( -1.811 2.814 0.854) 3.454 8.216 ( 0.509 -3.160 -2.070) 3.811 ======================= Grid point 36 (21/60) ======================= q-point: ( 0.07 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.84e-04 2.84e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.280 ( 0.000 13.046 0.000) 13.046 0.366 ( 0.000 18.222 0.000) 18.222 0.615 ( 0.000 27.501 0.000) 27.501 1.103 ( -0.000 -4.492 -0.000) 4.492 1.227 ( 0.000 4.238 0.000) 4.238 1.399 ( 0.000 3.193 0.000) 3.193 1.629 ( -0.000 -0.640 -0.000) 0.640 1.672 ( 0.000 3.674 0.000) 3.674 1.950 ( 0.000 4.645 0.000) 4.645 2.252 ( 0.000 1.432 0.000) 1.432 2.300 ( 0.000 6.148 0.000) 6.148 2.556 ( 0.000 0.392 0.000) 0.392 3.165 ( -0.000 -0.524 -0.000) 0.524 4.338 ( -0.000 -5.763 -0.000) 5.763 4.675 ( -0.000 -7.051 -0.000) 7.051 4.812 ( -0.000 -2.214 -0.000) 2.214 4.921 ( 0.000 3.237 0.000) 3.237 5.465 ( 0.000 0.790 0.000) 0.790 5.530 ( -0.000 -1.130 -0.000) 1.130 5.562 ( 0.000 0.264 0.000) 0.264 5.893 ( 0.000 1.310 0.000) 1.310 6.469 ( -0.000 -4.062 -0.000) 4.062 6.667 ( 0.000 4.525 0.000) 4.525 6.888 ( -0.000 -0.125 -0.000) 0.125 6.937 ( 0.000 3.066 0.000) 3.066 7.239 ( -0.000 -1.739 -0.000) 1.739 7.588 ( -0.000 -1.411 -0.000) 1.411 7.802 ( -0.000 -1.686 -0.000) 1.686 7.982 ( 0.000 1.918 0.000) 1.918 8.486 ( -0.000 -3.000 -0.000) 3.000 ======================= Grid point 37 (22/60) ======================= q-point: ( 0.07 -0.07 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.84e-04 2.84e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.622 ( 6.034 4.595 -0.000) 7.585 0.731 ( 3.954 11.988 0.000) 12.623 0.901 ( -3.389 5.748 0.000) 6.673 1.097 ( 5.702 -2.696 -0.000) 6.307 1.428 ( 4.081 9.774 0.000) 10.592 1.554 ( -1.002 5.464 0.000) 5.556 1.602 ( 5.362 5.822 0.000) 7.915 1.886 ( 8.237 3.219 -0.000) 8.844 2.004 ( -1.411 3.686 0.000) 3.947 2.350 ( 6.107 1.457 -0.000) 6.279 2.536 ( 3.028 13.360 0.000) 13.699 2.573 ( -0.159 2.737 0.000) 2.741 3.145 ( -0.363 -1.076 -0.000) 1.136 4.135 ( -5.697 -8.311 -0.000) 10.076 4.487 ( -4.844 -5.068 -0.000) 7.010 4.734 ( -2.271 -3.457 -0.000) 4.136 4.970 ( 1.546 -0.209 -0.000) 1.560 5.421 ( -5.139 -3.725 0.000) 6.347 5.499 ( 1.702 0.683 -0.000) 1.834 5.586 ( 0.969 0.362 -0.000) 1.035 6.001 ( 5.442 2.348 -0.000) 5.927 6.381 ( -1.823 -2.240 -0.000) 2.889 6.766 ( 1.572 3.255 0.000) 3.615 6.909 ( 2.338 -0.296 -0.000) 2.357 7.027 ( 0.882 4.869 0.000) 4.948 7.182 ( -1.286 -2.180 -0.000) 2.531 7.581 ( 2.881 -3.448 -0.000) 4.493 7.725 ( -4.398 0.187 0.000) 4.402 8.003 ( -0.544 1.194 0.000) 1.312 8.379 ( -2.072 -5.185 -0.000) 5.584 ======================= Grid point 38 (23/60) ======================= q-point: ( 0.07 -0.07 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.84e-04 2.84e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.676 ( -1.569 1.679 0.000) 2.298 0.841 ( -6.047 1.857 0.000) 6.326 0.995 ( 0.986 6.345 0.000) 6.421 1.193 ( 1.927 -0.538 -0.000) 2.000 1.522 ( 5.875 1.841 -0.000) 6.156 1.725 ( 1.262 3.171 0.000) 3.413 1.867 ( 5.926 4.269 -0.000) 7.303 1.967 ( 0.407 1.351 0.000) 1.411 2.194 ( 6.951 4.839 -0.000) 8.469 2.425 ( 1.393 -1.939 -0.000) 2.388 2.707 ( 6.592 4.112 -0.000) 7.769 2.891 ( 4.058 10.112 0.000) 10.896 3.129 ( -0.396 3.532 0.000) 3.555 3.811 ( -11.126 -7.317 0.000) 13.316 4.357 ( -1.521 -0.342 0.000) 1.559 4.590 ( -4.469 -4.137 0.000) 6.090 4.985 ( 1.336 -0.381 -0.000) 1.389 5.216 ( -6.097 -4.753 0.000) 7.730 5.549 ( 2.112 0.304 -0.000) 2.134 5.601 ( 0.536 -0.486 -0.000) 0.724 6.152 ( 4.656 2.146 -0.000) 5.127 6.315 ( -1.493 -1.290 0.000) 1.973 6.852 ( 1.831 2.117 0.000) 2.799 6.944 ( 1.748 -1.152 -0.000) 2.093 7.130 ( 0.376 0.917 0.000) 0.991 7.134 ( -0.353 1.991 0.000) 2.022 7.551 ( 1.740 -2.264 -0.000) 2.855 7.680 ( -2.168 0.303 0.000) 2.189 8.019 ( 0.957 0.779 -0.000) 1.234 8.226 ( -2.419 -5.290 -0.000) 5.817 ======================= Grid point 39 (24/60) ======================= q-point: ( 0.07 -0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.84e-04 2.84e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.728 ( -5.119 1.586 0.000) 5.359 0.728 ( -1.586 5.119 0.000) 5.359 1.125 ( -4.398 -0.563 0.000) 4.434 1.125 ( 0.563 4.398 0.000) 4.434 1.699 ( -1.585 -4.195 0.000) 4.485 1.699 ( 4.195 1.585 0.000) 4.485 1.978 ( 0.628 -1.784 0.000) 1.891 1.978 ( 1.784 -0.628 0.000) 1.891 2.366 ( -1.617 -3.821 -0.000) 4.149 2.366 ( 3.821 1.617 -0.000) 4.149 2.897 ( -0.355 -5.521 0.000) 5.532 2.897 ( 5.521 0.355 0.000) 5.532 3.425 ( -14.959 -4.751 0.000) 15.696 3.425 ( 4.751 14.959 0.000) 15.696 4.422 ( -4.180 -2.938 0.000) 5.109 4.422 ( 2.938 4.180 0.000) 5.109 5.044 ( -2.922 -2.715 0.000) 3.989 5.044 ( 2.715 2.922 0.000) 3.989 5.587 ( 0.273 -1.349 -0.000) 1.376 5.587 ( 1.349 -0.273 -0.000) 1.376 6.255 ( -1.306 -2.189 0.000) 2.549 6.255 ( 2.189 1.306 0.000) 2.549 6.919 ( -0.737 -1.876 -0.000) 2.016 6.919 ( 1.876 0.737 -0.000) 2.016 7.149 ( -0.753 -0.037 0.000) 0.754 7.149 ( 0.037 0.753 0.000) 0.754 7.606 ( -1.703 -2.436 0.000) 2.973 7.606 ( 2.436 1.703 0.000) 2.973 8.092 ( -1.266 -3.055 0.000) 3.307 8.092 ( 3.055 1.266 0.000) 3.307 ======================= Grid point 44 (25/60) ======================= q-point: (-0.51 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.84e-04 2.84e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.691 ( -0.000 1.801 -4.138) 4.513 0.865 ( -0.000 4.256 -9.042) 9.994 0.867 ( 0.000 3.483 -0.256) 3.492 1.076 ( -0.000 0.129 -0.826) 0.836 1.460 ( -0.000 -1.682 -0.352) 1.718 1.566 ( -0.000 1.478 -2.621) 3.009 1.905 ( -0.000 -3.325 -1.608) 3.694 2.010 ( -0.000 -1.147 -0.151) 1.157 2.103 ( 0.000 -1.883 1.480) 2.395 2.362 ( 0.000 1.303 1.983) 2.373 2.661 ( -0.000 0.520 -2.542) 2.595 2.878 ( -0.000 -6.439 -0.810) 6.490 3.426 ( 0.000 8.881 -1.447) 8.998 3.955 ( 0.000 2.764 -0.442) 2.799 4.425 ( 0.000 1.261 0.315) 1.300 4.637 ( 0.000 -0.443 0.763) 0.882 4.899 ( 0.000 0.118 0.233) 0.262 5.301 ( 0.000 -1.603 1.067) 1.926 5.468 ( -0.000 -0.167 -0.155) 0.228 5.572 ( 0.000 -0.964 0.832) 1.273 6.023 ( -0.000 0.967 -1.174) 1.521 6.329 ( -0.000 -2.384 0.425) 2.421 6.800 ( -0.000 0.926 -1.023) 1.380 6.853 ( 0.000 -0.692 0.437) 0.819 7.181 ( -0.000 0.889 -0.814) 1.205 7.326 ( 0.000 1.026 3.123) 3.288 7.447 ( 0.000 -0.930 1.064) 1.413 7.629 ( -0.000 -2.067 -2.857) 3.526 7.912 ( -0.000 -1.156 -0.198) 1.173 8.287 ( 0.000 -0.304 3.275) 3.289 ======================= Grid point 45 (26/60) ======================= q-point: (-0.51 -0.09 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.84e-04 2.84e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.767 ( 2.337 4.090 -4.305) 6.382 0.891 ( -0.554 -1.118 -4.371) 4.546 1.060 ( 2.207 1.649 -4.244) 5.060 1.089 ( 3.029 3.622 -3.743) 6.026 1.363 ( 1.529 -7.382 -0.796) 7.581 1.699 ( 7.756 -0.131 -3.461) 8.494 1.792 ( 0.326 -5.811 -3.446) 6.764 2.006 ( 2.911 -3.821 -0.137) 4.806 2.033 ( 2.355 -4.928 -1.266) 5.607 2.383 ( -1.954 2.215 2.673) 3.983 2.628 ( -1.344 -1.371 -5.398) 5.729 2.753 ( 2.024 -5.697 -4.613) 7.605 3.559 ( -2.122 5.621 -9.462) 11.209 4.021 ( -6.300 9.042 3.116) 11.453 4.439 ( -3.093 3.396 0.567) 4.629 4.605 ( -2.687 0.989 2.839) 4.032 4.950 ( 3.307 0.067 0.287) 3.320 5.237 ( -3.225 -0.236 4.679) 5.688 5.478 ( 1.389 -0.595 0.082) 1.513 5.554 ( 0.787 -1.529 1.069) 2.025 6.089 ( 4.260 0.695 -2.393) 4.935 6.247 ( -0.078 -5.152 0.224) 5.158 6.817 ( 0.599 -0.109 -0.459) 0.763 6.864 ( 2.119 -1.022 1.170) 2.627 7.196 ( -0.704 1.296 -2.321) 2.750 7.313 ( -2.399 1.149 1.081) 2.871 7.450 ( 1.196 -0.702 1.934) 2.380 7.590 ( 2.378 -3.750 -1.010) 4.553 7.892 ( 0.125 -0.796 1.019) 1.299 8.286 ( -1.649 1.775 5.952) 6.426 ======================= Grid point 49 (27/60) ======================= q-point: ( 0.49 -0.09 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.84e-04 2.84e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.676 ( 1.602 -1.602 0.592) 2.341 0.865 ( 0.451 -0.451 1.616) 1.738 1.013 ( -3.457 3.457 3.902) 6.254 1.146 ( -1.349 1.349 -1.039) 2.173 1.509 ( -9.820 9.820 -2.268) 14.071 1.700 ( -3.793 3.793 8.219) 9.815 1.786 ( -4.127 4.127 2.461) 6.334 2.020 ( -0.083 0.083 2.182) 2.185 2.068 ( -4.941 4.941 1.516) 7.151 2.395 ( 1.113 -1.113 -2.757) 3.175 2.598 ( -3.548 3.548 0.131) 5.020 2.735 ( -5.595 5.595 3.566) 8.679 3.337 ( 2.096 -2.096 8.634) 9.128 3.917 ( 9.632 -9.632 -3.108) 13.972 4.384 ( 2.692 -2.692 -0.203) 3.813 4.603 ( 3.230 -3.230 -2.872) 5.396 4.995 ( -0.914 0.914 0.201) 1.308 5.249 ( 3.717 -3.717 -3.471) 6.299 5.516 ( -1.327 1.327 -0.627) 1.979 5.584 ( -0.704 0.704 -0.558) 1.141 6.127 ( -2.787 2.787 1.588) 4.249 6.285 ( -1.553 1.553 -1.712) 2.785 6.822 ( -1.105 1.105 0.763) 1.740 6.923 ( -1.210 1.210 -1.116) 2.042 7.141 ( -0.791 0.791 2.771) 2.988 7.247 ( 1.734 -1.734 2.881) 3.783 7.513 ( 0.228 -0.228 -3.387) 3.402 7.639 ( -2.176 2.176 -0.219) 3.086 7.938 ( -0.724 0.724 -2.608) 2.802 8.307 ( 3.661 -3.661 -2.011) 5.555 ======================= Grid point 51 (28/60) ======================= q-point: (-0.10 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.84e-04 2.84e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.297 ( -0.000 0.000 -14.416) 14.416 0.297 ( -0.000 0.000 -14.416) 14.416 0.450 ( -0.000 0.000 -23.105) 23.105 1.167 ( -0.000 0.000 -0.816) 0.816 1.167 ( -0.000 0.000 -0.816) 0.816 1.429 ( -0.000 0.000 -7.292) 7.292 1.629 ( 0.000 -0.000 0.348) 0.348 1.629 ( 0.000 -0.000 0.348) 0.348 1.898 ( -0.000 0.000 -0.281) 0.281 2.283 ( -0.000 0.000 -4.963) 4.963 2.283 ( -0.000 0.000 -4.963) 4.963 2.549 ( 0.000 -0.000 0.614) 0.614 3.273 ( -0.000 0.000 -6.070) 6.070 4.391 ( 0.000 -0.000 0.577) 0.577 4.810 ( 0.000 -0.000 2.564) 2.564 4.810 ( 0.000 -0.000 2.564) 2.564 4.813 ( -0.000 0.000 -0.127) 0.127 5.454 ( 0.000 -0.000 0.144) 0.144 5.506 ( 0.000 -0.000 3.569) 3.569 5.553 ( 0.000 -0.000 0.706) 0.706 5.906 ( -0.000 0.000 -2.635) 2.635 5.906 ( -0.000 0.000 -2.635) 2.635 6.877 ( 0.000 -0.000 1.180) 1.180 6.877 ( 0.000 -0.000 1.180) 1.180 7.104 ( -0.000 0.000 -2.301) 2.301 7.278 ( -0.000 0.000 -2.179) 2.179 7.577 ( 0.000 -0.000 2.598) 2.598 7.577 ( 0.000 -0.000 2.598) 2.598 7.945 ( 0.000 -0.000 1.280) 1.280 8.652 ( 0.000 -0.000 4.316) 4.316 ======================= Grid point 53 (29/60) ======================= q-point: (-0.10 -0.10 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.84e-04 2.84e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.671 ( -0.209 -0.209 -0.409) 0.505 0.830 ( 0.820 0.820 -1.855) 2.188 0.936 ( 3.880 3.880 -3.866) 6.712 1.171 ( 1.744 1.744 1.320) 2.797 1.557 ( 1.767 1.767 -6.046) 6.542 1.570 ( 10.323 10.323 3.360) 14.981 1.748 ( 5.247 5.247 -1.030) 7.491 1.975 ( -0.103 -0.103 -2.089) 2.094 2.064 ( 6.163 6.163 0.663) 8.741 2.432 ( 0.592 0.592 1.247) 1.502 2.608 ( 4.631 4.631 0.725) 6.589 2.675 ( 8.154 8.154 -2.624) 11.826 3.193 ( -0.936 -0.936 -6.104) 6.246 3.964 ( -9.332 -9.332 1.827) 13.323 4.392 ( -3.399 -3.399 0.533) 4.836 4.651 ( -3.727 -3.727 2.007) 5.640 4.992 ( 0.469 0.469 -0.164) 0.683 5.299 ( -4.906 -4.906 1.807) 7.169 5.527 ( 1.354 1.354 0.511) 1.981 5.594 ( 0.519 0.519 0.506) 0.892 6.104 ( 3.514 3.514 -0.832) 5.039 6.322 ( -0.263 -0.263 1.938) 1.973 6.810 ( 1.724 1.724 -0.460) 2.481 6.941 ( 1.025 1.025 0.728) 1.621 7.089 ( 2.359 2.359 -2.390) 4.104 7.184 ( -1.491 -1.491 -3.108) 3.756 7.581 ( -1.964 -1.964 3.293) 4.308 7.649 ( 1.276 1.276 0.569) 1.893 7.985 ( 0.602 0.602 1.976) 2.151 8.323 ( -4.160 -4.160 -0.078) 5.883 ======================= Grid point 54 (30/60) ======================= q-point: (-0.10 -0.10 0.53) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.84e-04 2.84e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.659 ( 0.724 0.724 0.283) 1.063 0.748 ( -3.268 -3.268 -0.125) 4.623 1.080 ( 3.137 3.137 -3.624) 5.728 1.176 ( -1.576 -1.576 -0.998) 2.442 1.695 ( 3.722 3.722 -5.998) 7.980 1.771 ( 0.433 0.433 -2.819) 2.884 1.953 ( 3.751 3.751 1.014) 5.401 1.993 ( 0.739 0.739 -1.180) 1.576 2.265 ( 4.112 4.112 4.074) 7.100 2.388 ( -2.166 -2.166 3.128) 4.378 2.822 ( 4.941 4.941 2.056) 7.285 2.929 ( 1.551 1.551 2.331) 3.201 3.219 ( 5.204 5.204 -3.631) 8.207 3.569 ( -10.328 -10.328 1.611) 14.694 4.360 ( 1.731 1.731 -0.091) 2.450 4.489 ( -4.183 -4.183 0.908) 5.985 5.014 ( 1.161 1.161 -0.739) 1.801 5.113 ( -3.939 -3.939 -0.080) 5.571 5.575 ( 0.985 0.985 0.482) 1.474 5.600 ( -0.260 -0.260 0.370) 0.522 6.223 ( 2.371 2.371 -0.227) 3.360 6.291 ( -1.194 -1.194 -0.206) 1.701 6.889 ( 1.982 1.982 0.038) 2.804 6.949 ( -0.799 -0.799 0.164) 1.142 7.151 ( 0.530 0.530 -0.572) 0.942 7.153 ( -0.076 -0.076 -1.721) 1.725 7.569 ( 1.531 1.531 0.610) 2.250 7.649 ( -1.527 -1.527 -0.203) 2.169 8.039 ( 2.442 2.442 1.137) 3.637 8.166 ( -3.744 -3.744 0.069) 5.295 ======================= Grid point 58 (31/60) ======================= q-point: ( 0.31 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.84e-04 2.84e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.650 ( 0.000 6.766 -1.506) 6.931 0.903 ( -0.000 -3.600 -1.607) 3.942 0.903 ( -0.000 9.680 -7.724) 12.384 1.055 ( 0.000 1.969 0.446) 2.019 1.479 ( -0.000 0.694 -0.946) 1.173 1.565 ( -0.000 3.974 -2.283) 4.583 1.856 ( 0.000 9.115 0.834) 9.153 1.912 ( 0.000 4.938 4.778) 6.871 2.083 ( 0.000 0.509 1.820) 1.889 2.312 ( 0.000 -0.309 2.189) 2.211 2.640 ( 0.000 3.639 -0.549) 3.680 2.825 ( 0.000 12.003 1.780) 12.134 3.200 ( 0.000 2.337 5.883) 6.330 4.033 ( -0.000 -5.318 -2.149) 5.736 4.449 ( -0.000 -3.040 -0.647) 3.108 4.678 ( -0.000 -2.877 -0.980) 3.040 4.922 ( -0.000 -1.488 -0.608) 1.607 5.382 ( -0.000 -4.209 -2.324) 4.808 5.478 ( -0.000 -0.045 -0.525) 0.527 5.569 ( 0.000 -0.391 0.684) 0.788 5.993 ( 0.000 2.591 0.320) 2.611 6.353 ( -0.000 -0.605 -0.572) 0.833 6.799 ( -0.000 1.660 -1.048) 1.963 6.866 ( -0.000 -0.750 -0.192) 0.774 7.145 ( 0.000 3.356 1.330) 3.610 7.202 ( 0.000 0.303 4.731) 4.740 7.483 ( -0.000 -2.691 -0.635) 2.765 7.721 ( -0.000 -0.254 -3.581) 3.590 7.980 ( -0.000 -1.047 -3.054) 3.229 8.301 ( -0.000 -5.805 2.078) 6.166 ======================= Grid point 59 (32/60) ======================= q-point: ( 0.31 -0.11 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.84e-04 2.84e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.745 ( -1.941 5.270 -3.546) 6.641 0.975 ( -1.279 0.071 -3.045) 3.304 1.023 ( 7.450 2.009 -1.122) 7.797 1.113 ( 0.487 5.111 -3.790) 6.381 1.474 ( 1.191 -0.629 -1.678) 2.152 1.730 ( 6.962 2.655 -2.653) 7.909 1.913 ( -1.740 -0.476 1.351) 2.253 1.979 ( -0.769 -1.146 4.480) 4.687 2.112 ( 4.892 0.876 -1.294) 5.136 2.328 ( 1.574 -1.456 0.939) 2.341 2.699 ( -0.460 2.792 -2.942) 4.082 2.898 ( 0.869 -3.791 -0.022) 3.890 3.393 ( -0.725 15.628 2.110) 15.787 3.918 ( -7.352 0.409 -1.710) 7.560 4.396 ( -1.869 1.044 -0.267) 2.158 4.594 ( -3.199 -2.342 -0.053) 3.965 4.936 ( 3.077 -0.012 0.197) 3.083 5.240 ( -4.693 -4.251 0.411) 6.345 5.494 ( 1.827 -0.441 -0.577) 1.966 5.566 ( 1.079 -1.471 0.814) 1.997 6.091 ( 4.300 2.071 -0.796) 4.839 6.313 ( -0.932 -2.300 0.377) 2.510 6.837 ( 1.207 0.514 -1.462) 1.965 6.871 ( 2.191 -1.260 0.353) 2.552 7.167 ( -0.529 0.903 2.045) 2.297 7.237 ( -1.945 2.938 1.913) 4.009 7.461 ( 2.735 -1.525 0.081) 3.132 7.687 ( -0.863 -2.292 -1.788) 3.032 7.950 ( 0.861 -2.159 -3.311) 4.045 8.195 ( -1.078 -3.180 4.409) 5.543 ======================= Grid point 60 (33/60) ======================= q-point: (-0.69 -0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.84e-04 2.84e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.817 ( -4.867 4.867 -5.007) 8.512 0.899 ( -1.786 1.786 -0.025) 2.526 1.163 ( 1.277 -1.277 -1.947) 2.655 1.170 ( -2.331 2.331 -4.015) 5.195 1.507 ( 6.228 -6.228 -3.295) 9.404 1.825 ( 0.497 -0.497 6.053) 6.094 1.858 ( 2.541 -2.541 -2.036) 4.131 1.952 ( 2.322 -2.322 3.843) 5.055 2.212 ( 4.240 -4.240 -4.133) 7.283 2.299 ( 0.421 -0.421 1.241) 1.376 2.730 ( 0.362 -0.362 -5.864) 5.887 2.843 ( 1.768 -1.768 -0.872) 2.648 3.619 ( -7.000 7.000 -5.532) 11.340 3.782 ( -8.957 8.957 3.822) 13.231 4.420 ( -1.152 1.152 -2.091) 2.650 4.505 ( -1.820 1.820 2.264) 3.429 5.011 ( 1.111 -1.111 -1.043) 1.886 5.101 ( -0.891 0.891 3.670) 3.880 5.515 ( 1.546 -1.546 -0.790) 2.324 5.556 ( 1.415 -1.415 1.037) 2.253 6.195 ( 1.260 -1.260 -1.724) 2.479 6.245 ( 1.465 -1.465 0.912) 2.263 6.855 ( 1.590 -1.590 -0.945) 2.439 6.884 ( 1.687 -1.687 0.768) 2.506 7.177 ( -1.699 1.699 0.317) 2.424 7.231 ( -1.612 1.612 2.805) 3.614 7.505 ( 1.871 -1.871 -3.052) 4.039 7.627 ( 1.531 -1.531 2.094) 3.012 7.941 ( 2.137 -2.137 -4.045) 5.050 8.150 ( -0.172 0.172 5.753) 5.758 ======================= Grid point 65 (34/60) ======================= q-point: (-0.27 -0.13 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.84e-04 2.84e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.546 ( -0.000 -2.268 -7.865) 8.185 0.745 ( -0.000 -12.363 -7.610) 14.517 0.814 ( -0.000 -0.717 -14.692) 14.710 1.122 ( 0.000 5.867 -1.088) 5.967 1.241 ( -0.000 -5.646 -0.406) 5.660 1.552 ( -0.000 1.909 -4.975) 5.328 1.655 ( -0.000 -2.402 -1.724) 2.957 1.741 ( -0.000 -6.958 -5.196) 8.684 1.945 ( -0.000 -4.685 0.809) 4.755 2.413 ( -0.000 0.558 -7.014) 7.036 2.466 ( -0.000 -5.174 -8.014) 9.539 2.539 ( -0.000 -1.324 0.243) 1.346 3.414 ( -0.000 1.888 -11.660) 11.812 4.306 ( 0.000 6.703 1.725) 6.921 4.630 ( 0.000 6.873 2.504) 7.315 4.728 ( 0.000 1.484 3.921) 4.192 4.893 ( -0.000 -3.292 0.925) 3.420 5.396 ( 0.000 1.261 6.234) 6.360 5.458 ( 0.000 -0.550 0.263) 0.610 5.542 ( 0.000 -0.797 1.076) 1.339 5.976 ( -0.000 -0.374 -3.803) 3.821 6.098 ( -0.000 -9.792 0.250) 9.795 6.837 ( 0.000 1.165 0.836) 1.434 6.851 ( 0.000 -0.325 1.702) 1.733 7.136 ( -0.000 1.501 -5.649) 5.845 7.324 ( -0.000 0.875 -3.710) 3.812 7.504 ( 0.000 0.577 4.020) 4.061 7.553 ( 0.000 -3.240 5.680) 6.539 7.919 ( 0.000 -0.561 2.273) 2.341 8.488 ( 0.000 4.112 5.962) 7.243 ======================= Grid point 68 (35/60) ======================= q-point: (-0.27 -0.13 0.56) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.84e-04 2.84e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.631 ( -1.973 0.870 0.316) 2.179 0.859 ( 0.119 -5.843 -0.250) 5.849 1.060 ( 1.424 4.820 -1.694) 5.304 1.161 ( 0.467 4.004 0.680) 4.088 1.602 ( 1.134 12.645 0.139) 12.697 1.826 ( 1.893 6.054 -1.737) 6.577 1.862 ( 7.491 0.032 -3.717) 8.363 2.029 ( 0.547 -1.643 -2.484) 3.028 2.142 ( 2.560 3.947 -0.299) 4.714 2.357 ( -2.389 -1.740 3.484) 4.568 2.652 ( 1.416 5.307 0.944) 5.573 2.889 ( 7.691 0.726 -0.495) 7.741 3.290 ( -1.485 -1.524 -5.159) 5.581 3.748 ( -6.109 -11.043 2.393) 12.844 4.356 ( -0.268 -0.778 -0.244) 0.858 4.546 ( -2.332 -4.112 1.625) 4.999 4.999 ( -0.143 2.075 -0.405) 2.119 5.190 ( -2.206 -4.906 1.406) 5.560 5.531 ( 0.265 2.159 0.475) 2.226 5.595 ( 0.275 0.191 0.201) 0.390 6.158 ( 0.811 4.763 -0.445) 4.852 6.312 ( 0.707 -1.059 0.317) 1.313 6.844 ( 0.918 2.572 -0.149) 2.735 6.932 ( -0.154 1.623 0.460) 1.693 7.156 ( 0.476 -0.025 -0.692) 0.840 7.227 ( -0.161 -2.603 -2.474) 3.595 7.512 ( 0.039 1.824 1.276) 2.226 7.670 ( 0.763 0.332 0.015) 0.833 7.955 ( 0.523 2.299 1.899) 3.028 8.240 ( -2.760 -3.645 0.410) 4.590 ======================= Grid point 69 (36/60) ======================= q-point: ( 0.73 -0.13 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.84e-04 2.84e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.646 ( -0.922 0.922 0.095) 1.308 0.756 ( 3.996 -3.996 0.441) 5.668 1.144 ( -1.989 1.989 -1.155) 3.040 1.191 ( -0.164 0.164 -0.532) 0.580 1.768 ( -5.509 5.509 -4.044) 8.778 1.911 ( 1.217 -1.217 -3.646) 4.032 1.947 ( -2.743 2.743 0.769) 3.955 2.020 ( 0.743 -0.743 0.489) 1.159 2.234 ( -0.991 0.991 4.546) 4.757 2.258 ( 1.183 -1.183 2.096) 2.682 2.778 ( -5.066 5.066 1.194) 7.263 2.910 ( -0.393 0.393 0.924) 1.079 3.336 ( 1.130 -1.130 2.498) 2.965 3.497 ( 7.775 -7.775 -1.734) 11.131 4.381 ( -0.971 0.971 1.043) 1.725 4.450 ( 2.363 -2.363 -0.862) 3.451 5.039 ( -0.954 0.954 0.189) 1.362 5.091 ( 1.801 -1.801 -1.349) 2.882 5.563 ( -1.253 1.253 0.238) 1.789 5.593 ( 0.126 -0.126 0.060) 0.188 6.236 ( -1.786 1.786 0.401) 2.558 6.286 ( 0.532 -0.532 -0.598) 0.961 6.900 ( -1.594 1.594 0.562) 2.323 6.934 ( -0.021 0.021 -0.525) 0.525 7.156 ( -0.160 0.160 -0.594) 0.636 7.196 ( 1.695 -1.695 -0.409) 2.432 7.558 ( -2.604 2.604 0.520) 3.719 7.652 ( 1.651 -1.651 -0.510) 2.390 8.016 ( -3.716 3.716 0.896) 5.331 8.151 ( 2.907 -2.907 -0.862) 4.201 ======================= Grid point 72 (37/60) ======================= q-point: ( 0.14 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.84e-04 2.84e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.501 ( 0.000 9.445 0.000) 9.445 0.708 ( 0.000 16.234 0.000) 16.234 0.974 ( 0.000 8.252 0.000) 8.252 1.009 ( -0.000 -4.836 -0.000) 4.836 1.403 ( 0.000 11.101 0.000) 11.101 1.479 ( 0.000 5.233 0.000) 5.233 1.643 ( 0.000 4.524 0.000) 4.524 1.760 ( 0.000 4.766 0.000) 4.766 2.031 ( 0.000 2.976 0.000) 2.976 2.280 ( 0.000 1.170 0.000) 1.170 2.505 ( 0.000 14.252 0.000) 14.252 2.580 ( 0.000 2.289 0.000) 2.289 3.148 ( -0.000 -1.115 -0.000) 1.115 4.192 ( -0.000 -8.152 -0.000) 8.152 4.547 ( -0.000 -5.757 -0.000) 5.757 4.755 ( -0.000 -3.297 -0.000) 3.297 4.950 ( -0.000 -0.136 -0.000) 0.136 5.479 ( 0.000 0.516 0.000) 0.516 5.489 ( -0.000 -3.144 -0.000) 3.144 5.567 ( 0.000 0.085 0.000) 0.085 5.932 ( 0.000 2.575 0.000) 2.575 6.401 ( -0.000 -2.740 -0.000) 2.740 6.750 ( 0.000 3.793 0.000) 3.793 6.882 ( -0.000 -0.459 -0.000) 0.459 7.020 ( 0.000 5.065 0.000) 5.065 7.195 ( -0.000 -2.370 -0.000) 2.370 7.548 ( -0.000 -2.585 -0.000) 2.585 7.773 ( -0.000 -1.093 -0.000) 1.093 8.014 ( 0.000 1.040 0.000) 1.040 8.400 ( -0.000 -5.622 -0.000) 5.622 ======================= Grid point 73 (38/60) ======================= q-point: ( 0.14 -0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.84e-04 2.84e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.694 ( 0.522 3.733 0.000) 3.769 0.951 ( -3.608 7.136 0.000) 7.997 0.995 ( -0.142 6.676 0.000) 6.677 1.052 ( 7.909 -1.698 -0.000) 8.089 1.479 ( -0.598 0.303 0.000) 0.670 1.679 ( 5.320 5.136 -0.000) 7.395 1.784 ( -0.164 8.047 0.000) 8.049 1.948 ( 2.877 2.803 -0.000) 4.017 2.073 ( 3.462 3.218 -0.000) 4.726 2.352 ( 4.913 -0.877 -0.000) 4.991 2.645 ( 0.462 4.455 0.000) 4.478 2.827 ( 2.278 12.535 0.000) 12.740 3.139 ( -0.372 2.691 0.000) 2.716 3.990 ( -6.460 -5.547 0.000) 8.515 4.412 ( -3.461 -2.386 0.000) 4.204 4.663 ( -2.641 -3.650 -0.000) 4.505 4.952 ( 1.896 -1.291 -0.000) 2.294 5.337 ( -5.735 -4.778 0.000) 7.464 5.506 ( 1.932 0.027 -0.000) 1.932 5.583 ( 1.326 -0.784 -0.000) 1.540 6.049 ( 5.115 2.535 -0.000) 5.709 6.344 ( -1.289 -1.598 -0.000) 2.053 6.823 ( 0.999 2.425 0.000) 2.623 6.896 ( 2.490 -1.041 -0.000) 2.699 7.120 ( 0.393 2.870 0.000) 2.897 7.154 ( -1.102 1.000 0.000) 1.488 7.511 ( 1.959 -3.304 -0.000) 3.842 7.729 ( -2.410 -0.142 0.000) 2.414 8.014 ( -0.210 -0.164 0.000) 0.267 8.261 ( -1.150 -6.566 -0.000) 6.666 ======================= Grid point 74 (39/60) ======================= q-point: ( 0.14 -0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.84e-04 2.84e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.754 ( -1.570 6.026 0.000) 6.227 0.872 ( -7.716 1.169 0.000) 7.804 1.128 ( -1.056 6.268 0.000) 6.357 1.186 ( 0.706 0.120 -0.000) 0.716 1.564 ( 7.429 2.675 -0.000) 7.896 1.740 ( -2.825 -1.932 0.000) 3.422 1.907 ( 4.417 0.470 -0.000) 4.442 1.966 ( 0.999 -2.106 -0.000) 2.331 2.260 ( 6.677 1.795 -0.000) 6.914 2.371 ( 1.374 -3.866 -0.000) 4.102 2.776 ( 4.594 2.909 -0.000) 5.437 2.905 ( 0.174 -4.616 -0.000) 4.620 3.374 ( 0.948 17.217 0.000) 17.243 3.718 ( -13.691 -2.122 0.000) 13.854 4.385 ( 0.570 2.994 0.000) 3.048 4.515 ( -4.781 -3.358 0.000) 5.842 4.991 ( 2.739 1.338 -0.000) 3.049 5.128 ( -5.326 -4.262 0.000) 6.821 5.547 ( 2.415 -0.398 -0.000) 2.447 5.578 ( 0.808 -1.808 -0.000) 1.980 6.190 ( 4.311 1.795 -0.000) 4.670 6.283 ( -1.423 -2.176 -0.000) 2.600 6.881 ( 1.818 0.584 -0.000) 1.909 6.912 ( 1.573 -1.983 -0.000) 2.531 7.139 ( 0.420 1.374 0.000) 1.437 7.179 ( -2.068 1.193 0.000) 2.388 7.537 ( 3.977 0.746 -0.000) 4.046 7.655 ( -2.728 -2.895 -0.000) 3.978 8.031 ( 2.360 0.431 -0.000) 2.399 8.122 ( -1.076 -4.996 -0.000) 5.110 ======================= Grid point 79 (40/60) ======================= q-point: (-0.44 -0.16 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.84e-04 2.84e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.688 ( -0.000 -1.387 -4.170) 4.395 0.933 ( -0.000 0.921 -6.816) 6.878 1.000 ( 0.000 8.294 -1.414) 8.414 1.074 ( -0.000 0.404 -7.533) 7.544 1.378 ( -0.000 -6.851 -0.795) 6.897 1.597 ( -0.000 1.611 -4.099) 4.404 1.794 ( -0.000 -6.099 -2.876) 6.743 1.954 ( -0.000 -3.942 -3.912) 5.554 2.025 ( -0.000 -5.878 2.505) 6.390 2.404 ( 0.000 2.603 2.284) 3.463 2.654 ( -0.000 -1.130 -5.762) 5.872 2.724 ( -0.000 -7.036 -5.040) 8.655 3.581 ( -0.000 5.679 -9.958) 11.463 4.082 ( 0.000 9.264 2.699) 9.649 4.480 ( 0.000 4.107 1.493) 4.370 4.638 ( 0.000 0.437 2.750) 2.784 4.906 ( 0.000 0.176 0.627) 0.651 5.274 ( 0.000 -1.021 4.690) 4.800 5.463 ( -0.000 -0.327 0.013) 0.327 5.545 ( 0.000 -1.559 1.219) 1.979 6.040 ( -0.000 0.684 -2.812) 2.894 6.249 ( -0.000 -5.602 -0.091) 5.603 6.816 ( -0.000 0.471 -0.330) 0.575 6.836 ( 0.000 -0.991 1.149) 1.517 7.203 ( -0.000 1.406 -2.802) 3.135 7.345 ( 0.000 0.993 1.040) 1.437 7.431 ( 0.000 -0.596 3.002) 3.060 7.565 ( -0.000 -4.015 -1.286) 4.216 7.892 ( 0.000 -0.809 1.128) 1.389 8.304 ( 0.000 1.769 6.579) 6.812 ======================= Grid point 80 (41/60) ======================= q-point: (-0.44 -0.16 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.84e-04 2.84e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.776 ( 5.293 -5.293 -2.621) 7.930 0.831 ( 3.654 -3.654 -1.954) 5.524 1.094 ( -2.623 2.623 -16.086) 16.508 1.163 ( -1.563 1.563 -0.236) 2.223 1.224 ( 2.730 -2.730 -0.311) 3.873 1.688 ( 2.397 -2.397 -3.612) 4.954 1.696 ( 2.725 -2.725 -3.354) 5.109 1.930 ( 4.406 -4.406 -6.903) 9.299 1.935 ( 2.827 -2.827 3.255) 5.156 2.429 ( -2.167 2.167 2.554) 3.989 2.609 ( 0.127 -0.127 -7.545) 7.547 2.673 ( 2.963 -2.963 -7.702) 8.769 3.634 ( -2.323 2.323 -12.855) 13.269 4.193 ( -6.994 6.994 3.301) 10.427 4.520 ( -4.463 4.463 1.904) 6.593 4.631 ( -1.392 1.392 4.023) 4.479 4.925 ( 2.591 -2.591 -0.054) 3.665 5.249 ( -1.242 1.242 6.929) 7.148 5.464 ( 0.769 -0.769 0.103) 1.093 5.528 ( 0.963 -0.963 1.295) 1.880 6.089 ( 1.611 -1.611 -3.504) 4.180 6.144 ( 3.573 -3.573 -1.113) 5.174 6.812 ( 0.185 -0.185 0.671) 0.720 6.840 ( 1.371 -1.371 1.623) 2.529 7.222 ( -1.189 1.189 -4.227) 4.550 7.342 ( -1.770 1.770 0.715) 2.603 7.439 ( 0.626 -0.626 3.542) 3.651 7.517 ( 3.174 -3.174 -0.276) 4.498 7.883 ( 0.227 -0.227 1.384) 1.421 8.324 ( -1.730 1.730 8.180) 8.538 ======================= Grid point 94 (42/60) ======================= q-point: ( 0.39 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.84e-04 2.84e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.760 ( -0.000 1.952 -2.573) 3.230 0.885 ( 0.000 4.152 -1.329) 4.360 1.024 ( -0.000 1.243 -4.618) 4.782 1.115 ( -0.000 5.248 -4.388) 6.841 1.482 ( -0.000 -0.205 -1.983) 1.994 1.638 ( -0.000 3.112 -4.695) 5.632 1.932 ( -0.000 -2.098 -0.959) 2.307 1.989 ( 0.000 2.832 2.401) 3.713 2.063 ( 0.000 -2.505 2.239) 3.360 2.310 ( 0.000 0.333 2.701) 2.721 2.708 ( -0.000 3.096 -2.069) 3.724 2.887 ( -0.000 -3.595 -0.201) 3.601 3.401 ( 0.000 15.970 2.830) 16.219 3.990 ( -0.000 0.951 -2.350) 2.535 4.423 ( 0.000 0.364 -0.064) 0.370 4.628 ( -0.000 -2.151 0.228) 2.164 4.899 ( -0.000 -0.616 -0.150) 0.634 5.293 ( -0.000 -4.767 -0.007) 4.767 5.474 ( -0.000 -0.309 -0.506) 0.593 5.552 ( 0.000 -1.344 1.121) 1.750 6.043 ( 0.000 2.413 -0.856) 2.560 6.323 ( -0.000 -2.396 0.226) 2.407 6.826 ( -0.000 0.760 -1.585) 1.758 6.846 ( -0.000 -1.296 0.306) 1.332 7.172 ( 0.000 0.986 2.465) 2.655 7.260 ( 0.000 3.995 1.838) 4.398 7.430 ( -0.000 -2.637 0.670) 2.721 7.696 ( -0.000 -2.626 -3.048) 4.023 7.943 ( -0.000 -2.346 -3.087) 3.877 8.206 ( 0.000 -3.485 4.916) 6.026 ======================= Grid point 95 (43/60) ======================= q-point: (-0.61 -0.19 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.84e-04 2.84e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.822 ( 4.390 1.788 -1.703) 5.037 0.953 ( -2.908 -2.726 -2.144) 4.526 1.090 ( 5.289 4.664 -0.999) 7.122 1.199 ( -0.740 2.853 -3.481) 4.561 1.433 ( -0.474 -3.545 -7.924) 8.694 1.761 ( 6.461 0.288 -2.695) 7.007 1.825 ( -0.208 -5.298 0.831) 5.367 1.937 ( -1.068 -4.613 4.578) 6.586 2.104 ( 5.585 -1.275 -4.151) 7.075 2.316 ( -1.258 0.576 3.922) 4.159 2.737 ( -1.110 1.101 -5.360) 5.583 2.822 ( 0.921 -2.554 -2.468) 3.669 3.691 ( -1.871 12.733 -4.080) 13.501 3.977 ( -8.069 5.476 1.229) 9.829 4.438 ( -1.243 2.949 -0.394) 3.224 4.561 ( -2.939 -0.874 1.788) 3.550 4.950 ( 3.865 1.017 -0.279) 4.007 5.159 ( -3.460 -3.652 3.361) 6.050 5.483 ( 1.448 -0.713 -0.530) 1.699 5.532 ( 1.014 -1.778 1.195) 2.370 6.128 ( 3.857 1.623 -1.574) 4.471 6.249 ( -0.735 -4.156 -0.238) 4.228 6.826 ( 1.061 -1.255 -0.502) 1.718 6.846 ( 1.893 -1.434 0.663) 2.466 7.203 ( -0.738 2.699 1.418) 3.137 7.277 ( -3.124 1.215 1.631) 3.728 7.444 ( 3.875 -0.334 -1.009) 4.018 7.613 ( 0.101 -4.783 -0.651) 4.828 7.912 ( 0.789 -1.484 -3.415) 3.806 8.159 ( -0.530 -0.657 7.261) 7.309 ======================= Grid point 101 (44/60) ======================= q-point: (-0.20 -0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.84e-04 2.84e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.520 ( -0.000 0.000 -9.106) 9.106 0.520 ( -0.000 0.000 -9.106) 9.106 0.853 ( -0.000 0.000 -19.715) 19.715 1.185 ( -0.000 0.000 -0.955) 0.955 1.185 ( -0.000 0.000 -0.955) 0.955 1.612 ( -0.000 0.000 -11.576) 11.576 1.627 ( -0.000 0.000 -0.301) 0.301 1.627 ( -0.000 0.000 -0.301) 0.301 1.898 ( 0.000 -0.000 0.481) 0.481 2.416 ( -0.000 0.000 -8.959) 8.959 2.416 ( -0.000 0.000 -8.959) 8.959 2.528 ( 0.000 -0.000 1.679) 1.679 3.439 ( -0.000 0.000 -11.296) 11.296 4.375 ( 0.000 -0.000 1.207) 1.207 4.744 ( 0.000 -0.000 4.318) 4.318 4.744 ( 0.000 -0.000 4.318) 4.318 4.819 ( -0.000 0.000 -0.476) 0.476 5.411 ( 0.000 -0.000 6.436) 6.436 5.451 ( 0.000 -0.000 0.172) 0.172 5.534 ( 0.000 -0.000 1.221) 1.221 5.972 ( -0.000 0.000 -4.166) 4.166 5.972 ( -0.000 0.000 -4.166) 4.166 6.847 ( 0.000 -0.000 1.907) 1.907 6.847 ( 0.000 -0.000 1.907) 1.907 7.165 ( -0.000 0.000 -4.161) 4.161 7.334 ( -0.000 0.000 -3.725) 3.725 7.510 ( 0.000 -0.000 4.424) 4.424 7.510 ( 0.000 -0.000 4.424) 4.424 7.913 ( 0.000 -0.000 2.045) 2.045 8.536 ( 0.000 -0.000 7.927) 7.927 ======================= Grid point 104 (45/60) ======================= q-point: (-0.20 -0.20 0.63) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.84e-04 2.84e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.652 ( 0.810 0.810 0.448) 1.230 0.750 ( -3.719 -3.719 -0.175) 5.263 1.139 ( 2.587 2.587 -1.946) 4.145 1.191 ( 0.087 0.087 -0.459) 0.475 1.819 ( 4.109 4.109 -0.398) 5.825 1.842 ( 2.119 2.119 -8.402) 8.920 1.931 ( 3.824 3.824 0.277) 5.415 2.013 ( -0.216 -0.216 -0.650) 0.719 2.199 ( 2.143 2.143 1.503) 3.383 2.304 ( -3.126 -3.126 5.213) 6.836 2.783 ( 5.033 5.033 1.583) 7.292 2.902 ( 0.952 0.952 0.368) 1.396 3.284 ( 1.716 1.716 -3.109) 3.945 3.533 ( -9.179 -9.179 2.022) 13.137 4.366 ( 1.514 1.514 -0.534) 2.207 4.469 ( -3.337 -3.337 1.138) 4.855 5.030 ( 1.180 1.180 -0.754) 1.832 5.110 ( -2.958 -2.958 0.568) 4.222 5.565 ( 1.102 1.102 0.397) 1.608 5.594 ( -0.262 -0.262 0.205) 0.423 6.228 ( 2.227 2.227 -0.358) 3.170 6.293 ( -0.904 -0.904 0.094) 1.282 6.892 ( 1.967 1.967 -0.312) 2.799 6.944 ( -0.394 -0.394 0.401) 0.686 7.160 ( 0.277 0.277 -0.183) 0.432 7.186 ( -1.196 -1.196 -1.422) 2.210 7.558 ( 2.410 2.410 0.421) 3.434 7.654 ( -1.628 -1.628 -0.207) 2.312 8.017 ( 3.287 3.287 0.907) 4.737 8.162 ( -3.756 -3.756 0.368) 5.324 ======================= Grid point 108 (46/60) ======================= q-point: ( 0.21 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.84e-04 2.84e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.667 ( 0.000 7.840 0.000) 7.840 0.920 ( -0.000 -3.889 -0.000) 3.889 0.992 ( 0.000 12.083 0.000) 12.083 1.049 ( 0.000 1.475 0.000) 1.475 1.491 ( 0.000 0.507 0.000) 0.507 1.599 ( 0.000 6.391 0.000) 6.391 1.848 ( 0.000 10.939 0.000) 10.939 1.851 ( 0.000 4.545 0.000) 4.545 2.062 ( 0.000 0.129 0.000) 0.129 2.291 ( -0.000 -0.049 -0.000) 0.049 2.646 ( 0.000 4.089 0.000) 4.089 2.804 ( 0.000 13.091 0.000) 13.091 3.142 ( 0.000 2.660 0.000) 2.660 4.054 ( -0.000 -5.009 -0.000) 5.009 4.456 ( -0.000 -3.268 -0.000) 3.268 4.688 ( -0.000 -3.373 -0.000) 3.373 4.928 ( -0.000 -1.630 -0.000) 1.630 5.407 ( -0.000 -5.131 -0.000) 5.131 5.484 ( 0.000 0.012 0.000) 0.012 5.561 ( -0.000 -0.713 -0.000) 0.713 5.990 ( 0.000 3.198 0.000) 3.198 6.358 ( -0.000 -1.811 -0.000) 1.811 6.814 ( 0.000 2.614 0.000) 2.614 6.868 ( -0.000 -1.008 -0.000) 1.008 7.116 ( 0.000 3.138 0.000) 3.138 7.166 ( 0.000 1.053 0.000) 1.053 7.489 ( -0.000 -3.286 -0.000) 3.286 7.756 ( -0.000 -0.826 -0.000) 0.826 8.018 ( -0.000 -0.671 -0.000) 0.671 8.272 ( -0.000 -7.033 -0.000) 7.033 ======================= Grid point 109 (47/60) ======================= q-point: ( 0.21 -0.21 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.84e-04 2.84e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.779 ( -0.779 4.363 0.000) 4.432 1.001 ( -4.631 0.305 0.000) 4.641 1.041 ( 11.200 1.233 -0.000) 11.267 1.156 ( -1.528 6.466 0.000) 6.644 1.499 ( -0.272 2.241 0.000) 2.257 1.759 ( 3.866 2.461 -0.000) 4.583 1.871 ( -3.931 1.183 0.000) 4.105 1.946 ( 0.799 -2.916 -0.000) 3.023 2.127 ( 6.319 1.707 -0.000) 6.546 2.320 ( 3.074 -2.356 -0.000) 3.873 2.731 ( 0.553 4.026 0.000) 4.063 2.895 ( 0.611 -2.755 -0.000) 2.822 3.367 ( 0.007 17.710 0.000) 17.710 3.937 ( -7.916 0.060 0.000) 7.916 4.399 ( -1.695 1.045 0.000) 1.991 4.595 ( -3.063 -3.117 -0.000) 4.370 4.934 ( 2.833 -0.104 -0.000) 2.835 5.236 ( -5.050 -5.431 -0.000) 7.416 5.502 ( 1.917 -0.392 -0.000) 1.957 5.556 ( 1.300 -1.801 -0.000) 2.221 6.099 ( 4.252 2.493 -0.000) 4.929 6.309 ( -1.078 -2.197 -0.000) 2.447 6.852 ( 1.016 0.234 -0.000) 1.043 6.870 ( 2.161 -1.508 -0.000) 2.635 7.135 ( 0.116 1.170 0.000) 1.176 7.225 ( -2.257 3.403 0.000) 4.083 7.461 ( 3.340 -1.494 -0.000) 3.659 7.704 ( -1.983 -2.819 -0.000) 3.447 8.000 ( 0.857 -0.897 -0.000) 1.240 8.136 ( -0.456 -5.673 -0.000) 5.692 ======================= Grid point 110 (48/60) ======================= q-point: ( 0.21 -0.21 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.84e-04 2.84e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.883 ( -5.654 0.104 0.000) 5.655 0.883 ( -0.104 5.654 0.000) 5.655 1.198 ( -0.640 -0.268 0.000) 0.694 1.198 ( 0.268 0.640 0.000) 0.694 1.643 ( -2.432 -3.452 0.000) 4.223 1.643 ( 3.452 2.432 0.000) 4.223 1.901 ( 1.452 -3.555 0.000) 3.841 1.901 ( 3.555 -1.452 0.000) 3.841 2.271 ( 0.892 -5.349 -0.000) 5.423 2.271 ( 5.349 -0.892 -0.000) 5.423 2.822 ( -0.717 -1.840 0.000) 1.975 2.822 ( 1.840 0.717 0.000) 1.975 3.708 ( -14.926 1.489 0.000) 15.000 3.708 ( -1.489 14.926 0.000) 15.000 4.463 ( -3.845 -1.246 0.000) 4.042 4.463 ( 1.246 3.845 0.000) 4.042 5.043 ( -3.208 -3.852 0.000) 5.013 5.043 ( 3.852 3.208 0.000) 5.013 5.535 ( 1.176 -2.046 0.000) 2.360 5.535 ( 2.046 -1.176 0.000) 2.360 6.224 ( -1.366 -3.570 0.000) 3.822 6.224 ( 3.570 1.366 0.000) 3.822 6.871 ( 1.650 -1.873 -0.000) 2.496 6.871 ( 1.873 -1.650 -0.000) 2.496 7.186 ( -2.836 0.282 0.000) 2.849 7.186 ( -0.282 2.836 0.000) 2.849 7.571 ( -1.326 -4.290 0.000) 4.490 7.571 ( 4.290 1.326 0.000) 4.490 8.039 ( 0.919 -2.029 0.000) 2.227 8.039 ( 2.029 -0.919 0.000) 2.227 ======================= Grid point 116 (49/60) ======================= q-point: (-0.37 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.84e-04 2.84e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.656 ( -0.000 -1.525 -3.914) 4.201 0.810 ( -0.000 -12.143 -1.791) 12.274 1.133 ( -0.000 4.370 -15.452) 16.059 1.143 ( 0.000 5.457 -0.938) 5.537 1.244 ( -0.000 -4.897 -0.937) 4.985 1.627 ( -0.000 1.320 -3.197) 3.459 1.694 ( -0.000 -4.306 -2.252) 4.860 1.878 ( -0.000 -3.284 -8.904) 9.491 1.911 ( 0.000 -4.385 3.066) 5.350 2.454 ( 0.000 2.312 2.682) 3.541 2.623 ( -0.000 -1.722 -8.530) 8.702 2.628 ( -0.000 -2.864 -8.837) 9.289 3.657 ( -0.000 2.469 -13.561) 13.784 4.264 ( 0.000 7.667 2.875) 8.188 4.577 ( 0.000 5.514 2.978) 6.267 4.649 ( 0.000 0.584 4.246) 4.286 4.884 ( -0.000 -2.652 -0.131) 2.655 5.266 ( 0.000 0.201 7.436) 7.438 5.455 ( -0.000 -0.454 0.040) 0.456 5.518 ( 0.000 -0.984 1.367) 1.684 6.049 ( -0.000 0.312 -3.822) 3.835 6.124 ( -0.000 -6.218 -2.341) 6.644 6.816 ( 0.000 -0.342 1.218) 1.265 6.818 ( 0.000 -0.705 1.658) 1.802 7.235 ( -0.000 1.664 -4.748) 5.031 7.370 ( 0.000 1.627 0.154) 1.635 7.423 ( 0.000 -0.267 4.329) 4.337 7.484 ( -0.000 -3.964 0.378) 3.982 7.881 ( 0.000 -0.353 1.380) 1.424 8.343 ( 0.000 1.849 9.096) 9.283 ======================= Grid point 130 (50/60) ======================= q-point: (-0.54 -0.26 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.84e-04 2.84e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.741 ( -0.000 -2.064 -1.563) 2.589 0.991 ( -0.000 -4.537 -1.153) 4.681 1.028 ( 0.000 7.898 -1.250) 7.996 1.206 ( -0.000 2.970 -3.610) 4.675 1.460 ( -0.000 -2.112 -8.014) 8.287 1.678 ( -0.000 0.799 -3.933) 4.013 1.828 ( -0.000 -6.120 -0.088) 6.120 1.966 ( -0.000 -7.373 3.123) 8.007 2.029 ( -0.000 1.546 -4.031) 4.318 2.331 ( 0.000 1.737 4.750) 5.058 2.755 ( -0.000 1.579 -4.267) 4.550 2.808 ( -0.000 -3.052 -3.552) 4.683 3.709 ( 0.000 13.545 -3.270) 13.934 4.058 ( 0.000 5.699 -0.368) 5.711 4.458 ( 0.000 2.950 0.794) 3.055 4.595 ( 0.000 -1.209 1.673) 2.064 4.902 ( 0.000 0.719 -0.122) 0.730 5.199 ( 0.000 -4.586 3.110) 5.541 5.467 ( -0.000 -0.437 -0.422) 0.607 5.521 ( 0.000 -1.661 1.262) 2.086 6.084 ( -0.000 1.718 -1.789) 2.480 6.257 ( -0.000 -4.263 -0.517) 4.295 6.818 ( 0.000 -1.458 0.701) 1.618 6.823 ( -0.000 -0.965 -0.466) 1.072 7.209 ( 0.000 2.803 2.154) 3.535 7.331 ( 0.000 2.978 -0.815) 3.087 7.383 ( 0.000 -2.016 1.955) 2.808 7.614 ( -0.000 -5.388 -2.307) 5.861 7.905 ( -0.000 -1.344 -2.925) 3.219 8.165 ( 0.000 -0.836 7.789) 7.834 ======================= Grid point 131 (51/60) ======================= q-point: (-0.54 -0.26 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.84e-04 2.84e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.813 ( 4.954 -4.954 -1.583) 7.183 0.850 ( 4.600 -4.600 -0.102) 6.506 1.169 ( -1.271 1.271 -0.398) 1.842 1.199 ( 0.595 -0.595 0.925) 1.250 1.405 ( -1.702 1.702 -14.860) 15.053 1.739 ( 2.948 -2.948 -1.372) 4.388 1.746 ( 3.177 -3.177 -2.012) 4.923 1.841 ( 2.556 -2.556 6.550) 7.481 2.074 ( 1.535 -1.535 -8.072) 8.359 2.347 ( -2.016 2.016 5.784) 6.448 2.753 ( -0.845 0.845 -6.657) 6.763 2.794 ( 0.941 -0.941 -4.659) 4.845 3.856 ( -4.421 4.421 -10.318) 12.065 4.118 ( -7.306 7.306 4.702) 11.352 4.497 ( -2.658 2.658 0.266) 3.769 4.562 ( -0.913 0.913 3.214) 3.464 4.943 ( 2.264 -2.264 -2.065) 3.809 5.119 ( 0.063 -0.063 6.704) 6.704 5.467 ( 0.790 -0.790 -0.457) 1.207 5.503 ( 1.032 -1.032 1.312) 1.962 6.146 ( 1.180 -1.180 -2.383) 2.909 6.168 ( 2.091 -2.091 -1.044) 3.136 6.802 ( 0.972 -0.972 0.280) 1.402 6.814 ( 1.512 -1.512 0.995) 2.358 7.260 ( -2.293 2.293 0.117) 3.245 7.297 ( -1.664 1.664 2.911) 3.743 7.429 ( 1.992 -1.992 -2.550) 3.800 7.530 ( 2.771 -2.771 0.178) 3.923 7.893 ( 0.513 -0.513 -3.053) 3.138 8.159 ( -0.295 0.295 9.111) 9.121 ======================= Grid point 144 (52/60) ======================= q-point: ( 0.29 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.84e-04 2.84e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.783 ( 0.000 1.267 0.000) 1.267 0.900 ( 0.000 4.435 0.000) 4.435 1.053 ( -0.000 -0.803 -0.000) 0.803 1.174 ( 0.000 5.896 0.000) 5.896 1.511 ( 0.000 2.173 0.000) 2.173 1.699 ( 0.000 3.105 0.000) 3.105 1.938 ( -0.000 -2.740 -0.000) 2.740 1.951 ( 0.000 5.934 0.000) 5.934 2.040 ( -0.000 -2.260 -0.000) 2.260 2.283 ( -0.000 -0.680 -0.000) 0.680 2.729 ( 0.000 4.071 0.000) 4.071 2.888 ( -0.000 -2.107 -0.000) 2.107 3.368 ( 0.000 17.840 0.000) 17.840 4.015 ( 0.000 1.025 0.000) 1.025 4.424 ( 0.000 0.032 0.000) 0.032 4.626 ( -0.000 -2.835 -0.000) 2.835 4.901 ( -0.000 -0.840 -0.000) 0.840 5.294 ( -0.000 -6.155 -0.000) 6.155 5.481 ( -0.000 -0.312 -0.000) 0.312 5.539 ( -0.000 -1.496 -0.000) 1.496 6.052 ( 0.000 2.932 0.000) 2.932 6.321 ( -0.000 -2.258 -0.000) 2.258 6.843 ( -0.000 -1.519 -0.000) 1.519 6.845 ( 0.000 0.365 0.000) 0.365 7.133 ( 0.000 1.097 0.000) 1.097 7.251 ( 0.000 5.189 0.000) 5.189 7.423 ( -0.000 -3.305 -0.000) 3.305 7.725 ( -0.000 -2.879 -0.000) 2.879 7.993 ( -0.000 -1.518 -0.000) 1.518 8.141 ( -0.000 -5.839 -0.000) 5.839 ======================= Grid point 145 (53/60) ======================= q-point: ( 0.29 -0.29 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.84e-04 2.84e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.837 ( 4.889 1.210 -0.000) 5.037 0.973 ( -2.908 -3.516 -0.000) 4.563 1.101 ( 6.341 4.277 -0.000) 7.649 1.219 ( -1.043 -0.147 0.000) 1.054 1.570 ( 0.733 4.550 0.000) 4.608 1.749 ( -2.810 -5.080 -0.000) 5.805 1.802 ( 3.832 -3.287 -0.000) 5.049 1.898 ( -1.234 -4.217 -0.000) 4.394 2.155 ( 5.562 2.363 -0.000) 6.043 2.267 ( -0.073 -2.755 -0.000) 2.756 2.797 ( 0.190 2.562 0.000) 2.569 2.841 ( -0.404 -1.695 -0.000) 1.742 3.723 ( -0.664 17.230 0.000) 17.243 3.969 ( -9.888 2.509 0.000) 10.201 4.445 ( -0.019 3.308 0.000) 3.308 4.543 ( -3.323 -2.131 0.000) 3.948 4.955 ( 4.234 2.164 -0.000) 4.755 5.124 ( -3.843 -5.921 -0.000) 7.059 5.492 ( 1.734 -0.571 -0.000) 1.825 5.517 ( 0.908 -2.076 -0.000) 2.266 6.144 ( 3.751 1.964 -0.000) 4.234 6.251 ( -1.072 -3.675 -0.000) 3.828 6.831 ( 1.841 -1.673 -0.000) 2.487 6.841 ( 1.187 -1.782 -0.000) 2.141 7.181 ( 0.219 3.411 0.000) 3.418 7.262 ( -4.312 0.495 0.000) 4.341 7.460 ( 5.619 1.304 -0.000) 5.768 7.615 ( -1.797 -5.879 -0.000) 6.147 7.990 ( 1.601 0.016 -0.000) 1.601 8.047 ( -0.383 -3.433 -0.000) 3.454 ======================= Grid point 151 (54/60) ======================= q-point: (-0.30 -0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.84e-04 2.84e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.640 ( -0.000 0.000 -3.924) 3.924 0.640 ( -0.000 0.000 -3.924) 3.924 1.186 ( -0.000 0.000 -15.841) 15.841 1.198 ( -0.000 0.000 -0.319) 0.319 1.198 ( -0.000 0.000 -0.319) 0.319 1.642 ( -0.000 0.000 -1.217) 1.217 1.642 ( -0.000 0.000 -1.217) 1.217 1.842 ( -0.000 0.000 -12.545) 12.545 1.871 ( 0.000 -0.000 2.664) 2.664 2.481 ( 0.000 -0.000 3.465) 3.465 2.602 ( -0.000 0.000 -10.227) 10.227 2.602 ( -0.000 0.000 -10.227) 10.227 3.682 ( -0.000 0.000 -14.124) 14.124 4.343 ( 0.000 -0.000 2.261) 2.261 4.656 ( 0.000 -0.000 4.812) 4.812 4.656 ( 0.000 -0.000 4.812) 4.812 4.835 ( -0.000 0.000 -1.382) 1.382 5.271 ( 0.000 -0.000 8.258) 8.258 5.449 ( 0.000 -0.000 0.003) 0.003 5.509 ( 0.000 -0.000 1.411) 1.411 6.052 ( -0.000 0.000 -4.157) 4.157 6.052 ( -0.000 0.000 -4.157) 4.157 6.811 ( 0.000 -0.000 1.845) 1.845 6.811 ( 0.000 -0.000 1.845) 1.845 7.255 ( -0.000 0.000 -5.223) 5.223 7.409 ( -0.000 0.000 -3.898) 3.898 7.421 ( 0.000 -0.000 4.796) 4.796 7.421 ( 0.000 -0.000 4.796) 4.796 7.877 ( 0.000 -0.000 1.331) 1.331 8.363 ( 0.000 -0.000 10.171) 10.171 ======================= Grid point 165 (55/60) ======================= q-point: (-0.47 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.84e-04 2.84e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.701 ( -0.000 -1.729 -1.185) 2.096 0.829 ( -0.000 -11.083 -0.435) 11.091 1.154 ( 0.000 4.525 -0.300) 4.535 1.216 ( -0.000 -1.258 0.294) 1.292 1.436 ( -0.000 0.450 -13.320) 13.328 1.675 ( -0.000 -0.715 -1.863) 1.995 1.729 ( -0.000 -4.723 -1.059) 4.840 1.827 ( 0.000 -4.619 5.782) 7.400 2.056 ( -0.000 1.131 -9.624) 9.690 2.371 ( 0.000 2.016 5.887) 6.223 2.771 ( -0.000 0.181 -6.241) 6.244 2.775 ( -0.000 -0.602 -6.179) 6.208 3.895 ( -0.000 5.400 -11.138) 12.378 4.198 ( 0.000 7.333 4.070) 8.387 4.527 ( 0.000 3.716 2.113) 4.275 4.579 ( 0.000 -0.453 2.925) 2.960 4.904 ( -0.000 -1.139 -2.069) 2.362 5.127 ( 0.000 -2.174 7.010) 7.339 5.458 ( -0.000 -0.458 -0.385) 0.598 5.493 ( 0.000 -0.999 1.276) 1.620 6.110 ( -0.000 0.848 -2.396) 2.542 6.167 ( -0.000 -4.310 -1.840) 4.687 6.793 ( 0.000 -0.969 0.956) 1.361 6.797 ( 0.000 -1.305 0.670) 1.467 7.276 ( 0.000 3.740 1.226) 3.936 7.353 ( 0.000 -1.059 2.893) 3.081 7.371 ( -0.000 0.881 -2.626) 2.770 7.509 ( -0.000 -4.592 -1.043) 4.709 7.888 ( -0.000 -0.453 -2.814) 2.850 8.163 ( 0.000 0.267 9.751) 9.754 ======================= Grid point 179 (56/60) ======================= q-point: ( 0.36 -0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.84e-04 2.84e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.754 ( -0.000 -2.322 -0.000) 2.322 1.001 ( -0.000 -5.163 -0.000) 5.163 1.040 ( 0.000 7.368 0.000) 7.368 1.231 ( 0.000 0.269 0.000) 0.269 1.571 ( 0.000 3.452 0.000) 3.452 1.719 ( -0.000 -0.655 -0.000) 0.655 1.805 ( -0.000 -8.283 -0.000) 8.283 1.938 ( -0.000 -8.176 -0.000) 8.176 2.081 ( 0.000 6.880 0.000) 6.880 2.269 ( -0.000 -0.607 -0.000) 0.607 2.797 ( 0.000 2.715 0.000) 2.715 2.844 ( -0.000 -1.330 -0.000) 1.330 3.730 ( 0.000 17.674 0.000) 17.674 4.070 ( 0.000 3.712 0.000) 3.712 4.451 ( 0.000 2.386 0.000) 2.386 4.579 ( -0.000 -1.954 -0.000) 1.954 4.905 ( 0.000 1.302 0.000) 1.302 5.168 ( -0.000 -6.643 -0.000) 6.643 5.474 ( -0.000 -0.409 -0.000) 0.409 5.506 ( -0.000 -1.741 -0.000) 1.741 6.102 ( 0.000 2.100 0.000) 2.100 6.263 ( -0.000 -3.677 -0.000) 3.677 6.811 ( -0.000 -1.611 -0.000) 1.611 6.829 ( -0.000 -1.743 -0.000) 1.743 7.179 ( 0.000 3.348 0.000) 3.348 7.345 ( 0.000 4.209 0.000) 4.209 7.364 ( -0.000 -2.603 -0.000) 2.603 7.634 ( -0.000 -6.052 -0.000) 6.052 7.975 ( -0.000 -0.136 -0.000) 0.136 8.051 ( -0.000 -3.345 -0.000) 3.345 ======================= Grid point 180 (57/60) ======================= q-point: ( 0.36 0.64 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.84e-04 2.84e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.839 ( 0.615 -9.427 -0.000) 9.447 0.839 ( 9.427 -0.615 -0.000) 9.447 1.180 ( -3.030 -2.210 0.000) 3.750 1.180 ( 2.210 3.030 0.000) 3.750 1.652 ( -0.954 -0.614 0.000) 1.135 1.652 ( 0.614 0.954 0.000) 1.135 1.771 ( 1.022 -6.762 -0.000) 6.839 1.771 ( 6.762 -1.022 -0.000) 6.839 2.221 ( -1.716 0.015 0.000) 1.716 2.221 ( -0.015 1.716 0.000) 1.716 2.830 ( -0.622 0.389 0.000) 0.733 2.830 ( -0.389 0.622 0.000) 0.733 4.013 ( -9.417 3.649 0.000) 10.099 4.013 ( -3.649 9.417 0.000) 10.099 4.513 ( -2.643 -0.326 0.000) 2.663 4.513 ( 0.326 2.643 0.000) 2.663 5.008 ( -1.243 -4.028 0.000) 4.215 5.008 ( 4.028 1.243 0.000) 4.215 5.481 ( 0.741 -1.130 0.000) 1.351 5.481 ( 1.130 -0.741 0.000) 1.351 6.174 ( -1.021 -3.594 -0.000) 3.736 6.174 ( 3.594 1.021 -0.000) 3.736 6.803 ( 1.195 -1.655 -0.000) 2.041 6.803 ( 1.655 -1.195 -0.000) 2.041 7.259 ( -4.137 -0.274 0.000) 4.146 7.259 ( 0.274 4.137 0.000) 4.146 7.494 ( -0.636 -4.996 0.000) 5.036 7.494 ( 4.996 0.636 0.000) 5.036 7.998 ( 0.408 -0.704 0.000) 0.814 7.998 ( 0.704 -0.408 0.000) 0.814 ======================= Grid point 201 (58/60) ======================= q-point: (-0.40 -0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.84e-04 2.84e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.682 ( -0.000 0.000 -1.043) 1.043 0.682 ( -0.000 0.000 -1.043) 1.043 1.199 ( 0.000 -0.000 0.088) 0.088 1.199 ( 0.000 -0.000 0.088) 0.088 1.450 ( -0.000 0.000 -12.389) 12.389 1.666 ( -0.000 0.000 -1.065) 1.065 1.666 ( -0.000 0.000 -1.065) 1.065 1.792 ( 0.000 -0.000 5.812) 5.812 2.068 ( -0.000 0.000 -11.243) 11.243 2.394 ( 0.000 -0.000 5.943) 5.943 2.771 ( -0.000 0.000 -7.066) 7.066 2.771 ( -0.000 0.000 -7.066) 7.066 3.944 ( -0.000 0.000 -13.212) 13.212 4.282 ( 0.000 -0.000 4.658) 4.658 4.575 ( 0.000 -0.000 3.429) 3.429 4.575 ( 0.000 -0.000 3.429) 3.429 4.877 ( -0.000 0.000 -3.373) 3.373 5.111 ( 0.000 -0.000 8.484) 8.484 5.452 ( -0.000 0.000 -0.366) 0.366 5.483 ( 0.000 -0.000 1.251) 1.251 6.118 ( -0.000 0.000 -2.610) 2.610 6.118 ( -0.000 0.000 -2.610) 2.610 6.783 ( 0.000 -0.000 1.046) 1.046 6.783 ( 0.000 -0.000 1.046) 1.046 7.342 ( 0.000 -0.000 3.234) 3.234 7.342 ( 0.000 -0.000 3.234) 3.234 7.354 ( -0.000 0.000 -5.144) 5.144 7.460 ( -0.000 0.000 -0.975) 0.975 7.884 ( -0.000 0.000 -2.728) 2.728 8.167 ( 0.000 -0.000 10.448) 10.448 ======================= Grid point 217 (59/60) ======================= q-point: ( 0.43 0.57 -0.57) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.84e-04 2.84e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.711 ( -0.000 -1.875 -0.000) 1.875 0.832 ( -0.000 -10.938 -0.000) 10.938 1.156 ( 0.000 4.159 0.000) 4.159 1.212 ( -0.000 -1.310 -0.000) 1.310 1.629 ( 0.000 2.184 0.000) 2.184 1.682 ( -0.000 -3.582 -0.000) 3.582 1.693 ( -0.000 -1.487 -0.000) 1.487 1.763 ( -0.000 -7.983 -0.000) 7.983 2.203 ( 0.000 5.004 0.000) 5.004 2.260 ( -0.000 -0.340 -0.000) 0.340 2.833 ( 0.000 0.978 0.000) 0.978 2.837 ( 0.000 0.256 0.000) 0.256 4.030 ( 0.000 11.901 0.000) 11.901 4.133 ( 0.000 2.292 0.000) 2.292 4.506 ( 0.000 2.861 0.000) 2.861 4.550 ( -0.000 -0.963 -0.000) 0.963 4.943 ( 0.000 2.146 0.000) 2.146 5.039 ( -0.000 -5.999 -0.000) 5.999 5.466 ( -0.000 -0.277 -0.000) 0.277 5.476 ( -0.000 -1.179 -0.000) 1.179 6.133 ( 0.000 1.057 0.000) 1.057 6.185 ( -0.000 -3.689 -0.000) 3.689 6.784 ( -0.000 -1.048 -0.000) 1.048 6.791 ( -0.000 -1.704 -0.000) 1.704 7.255 ( 0.000 4.014 0.000) 4.014 7.324 ( -0.000 -1.401 -0.000) 1.401 7.412 ( 0.000 2.423 0.000) 2.423 7.511 ( -0.000 -5.849 -0.000) 5.849 7.982 ( 0.000 0.565 0.000) 0.565 8.004 ( -0.000 -1.552 -0.000) 1.552 ======================= Grid point 254 (60/60) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.84e-04 2.84e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.690 ( 0.000 -0.000 0.000) 0.000 0.690 ( 0.000 -0.000 0.000) 0.000 1.198 ( 0.000 -0.000 0.000) 0.000 1.198 ( 0.000 -0.000 0.000) 0.000 1.652 ( 0.000 -0.000 0.000) 0.000 1.652 ( 0.000 -0.000 0.000) 0.000 1.676 ( 0.000 0.000 0.000) 0.000 1.676 ( 0.000 0.000 0.000) 0.000 2.256 ( 0.000 0.000 0.000) 0.000 2.256 ( 0.000 -0.000 0.000) 0.000 2.841 ( 0.000 -0.000 0.000) 0.000 2.841 ( -0.000 -0.000 0.000) 0.000 4.156 ( -0.000 -0.000 0.000) 0.000 4.156 ( -0.000 -0.000 0.000) 0.000 4.541 ( 0.000 -0.000 0.000) 0.000 4.541 ( 0.000 -0.000 0.000) 0.000 4.968 ( 0.000 -0.000 0.000) 0.000 4.968 ( 0.000 -0.000 0.000) 0.000 5.464 ( 0.000 -0.000 0.000) 0.000 5.464 ( 0.000 0.000 0.000) 0.000 6.143 ( 0.000 -0.000 0.000) 0.000 6.143 ( -0.000 -0.000 0.000) 0.000 6.773 ( -0.000 -0.000 0.000) 0.000 6.773 ( 0.000 -0.000 0.000) 0.000 7.310 ( -0.000 -0.000 0.000) 0.000 7.310 ( -0.000 -0.000 0.000) 0.000 7.436 ( -0.000 -0.000 0.000) 0.000 7.436 ( -0.000 -0.000 0.000) 0.000 7.988 ( -0.000 -0.000 0.000) 0.000 7.988 ( -0.000 -0.000 0.000) 0.000 =================== 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 3/14700 10.0 31.296 31.296 45.161 -0.000 0.000 0.000 3/14700 20.0 13.492 13.492 15.166 -0.000 0.000 0.000 3/14700 30.0 8.886 8.886 9.435 -0.000 0.000 0.000 3/14700 40.0 7.035 7.035 7.092 -0.000 0.000 0.000 3/14700 50.0 5.951 5.951 5.746 -0.000 0.000 0.000 3/14700 60.0 5.176 5.176 4.838 -0.000 0.000 0.000 3/14700 70.0 4.574 4.574 4.176 -0.000 0.000 0.000 3/14700 80.0 4.091 4.091 3.672 -0.000 0.000 0.000 3/14700 90.0 3.695 3.695 3.275 -0.000 0.000 0.000 3/14700 100.0 3.366 3.366 2.955 -0.000 0.000 0.000 3/14700 110.0 3.089 3.089 2.692 -0.000 0.000 0.000 3/14700 120.0 2.853 2.853 2.473 -0.000 0.000 0.000 3/14700 130.0 2.650 2.650 2.286 -0.000 0.000 0.000 3/14700 140.0 2.473 2.473 2.126 -0.000 0.000 0.000 3/14700 150.0 2.318 2.318 1.987 -0.000 0.000 0.000 3/14700 160.0 2.181 2.181 1.865 -0.000 0.000 0.000 3/14700 170.0 2.059 2.059 1.758 -0.000 0.000 0.000 3/14700 180.0 1.950 1.950 1.662 -0.000 0.000 0.000 3/14700 190.0 1.852 1.852 1.576 -0.000 0.000 0.000 3/14700 200.0 1.763 1.763 1.499 -0.000 0.000 0.000 3/14700 210.0 1.683 1.683 1.429 -0.000 0.000 0.000 3/14700 220.0 1.609 1.609 1.365 -0.000 0.000 0.000 3/14700 230.0 1.541 1.541 1.306 -0.000 0.000 0.000 3/14700 240.0 1.479 1.479 1.253 -0.000 0.000 0.000 3/14700 250.0 1.422 1.422 1.204 -0.000 0.000 0.000 3/14700 260.0 1.369 1.369 1.158 -0.000 0.000 0.000 3/14700 270.0 1.320 1.320 1.116 -0.000 0.000 0.000 3/14700 280.0 1.274 1.274 1.077 -0.000 0.000 0.000 3/14700 290.0 1.231 1.231 1.040 -0.000 0.000 0.000 3/14700 300.0 1.191 1.191 1.006 -0.000 0.000 0.000 3/14700 310.0 1.154 1.154 0.974 -0.000 0.000 0.000 3/14700 320.0 1.118 1.118 0.944 -0.000 0.000 0.000 3/14700 330.0 1.085 1.085 0.916 -0.000 0.000 0.000 3/14700 340.0 1.054 1.054 0.889 -0.000 0.000 0.000 3/14700 350.0 1.025 1.025 0.864 -0.000 0.000 0.000 3/14700 360.0 0.997 0.997 0.841 -0.000 0.000 0.000 3/14700 370.0 0.970 0.970 0.818 -0.000 0.000 0.000 3/14700 380.0 0.945 0.945 0.797 -0.000 0.000 0.000 3/14700 390.0 0.922 0.922 0.777 -0.000 0.000 0.000 3/14700 400.0 0.899 0.899 0.758 -0.000 0.000 0.000 3/14700 410.0 0.877 0.877 0.739 -0.000 0.000 0.000 3/14700 420.0 0.857 0.857 0.722 -0.000 0.000 0.000 3/14700 430.0 0.837 0.837 0.705 -0.000 0.000 0.000 3/14700 440.0 0.819 0.819 0.690 -0.000 0.000 0.000 3/14700 450.0 0.801 0.801 0.674 -0.000 0.000 0.000 3/14700 460.0 0.784 0.784 0.660 -0.000 0.000 0.000 3/14700 470.0 0.767 0.767 0.646 -0.000 0.000 0.000 3/14700 480.0 0.751 0.751 0.633 -0.000 0.000 0.000 3/14700 490.0 0.736 0.736 0.620 -0.000 0.000 0.000 3/14700 500.0 0.722 0.722 0.608 -0.000 0.000 0.000 3/14700 510.0 0.708 0.708 0.596 -0.000 0.000 0.000 3/14700 520.0 0.694 0.694 0.585 -0.000 0.000 0.000 3/14700 530.0 0.682 0.682 0.574 -0.000 0.000 0.000 3/14700 540.0 0.669 0.669 0.563 -0.000 0.000 0.000 3/14700 550.0 0.657 0.657 0.553 -0.000 0.000 0.000 3/14700 560.0 0.646 0.646 0.543 -0.000 0.000 0.000 3/14700 570.0 0.634 0.634 0.534 -0.000 0.000 0.000 3/14700 580.0 0.624 0.624 0.525 -0.000 0.000 0.000 3/14700 590.0 0.613 0.613 0.516 -0.000 0.000 0.000 3/14700 600.0 0.603 0.603 0.507 -0.000 0.000 0.000 3/14700 610.0 0.593 0.593 0.499 -0.000 0.000 0.000 3/14700 620.0 0.584 0.584 0.491 -0.000 0.000 0.000 3/14700 630.0 0.575 0.575 0.483 -0.000 0.000 0.000 3/14700 640.0 0.566 0.566 0.476 -0.000 0.000 0.000 3/14700 650.0 0.557 0.557 0.469 -0.000 0.000 0.000 3/14700 660.0 0.549 0.549 0.462 -0.000 0.000 0.000 3/14700 670.0 0.541 0.541 0.455 -0.000 0.000 0.000 3/14700 680.0 0.533 0.533 0.448 -0.000 0.000 0.000 3/14700 690.0 0.525 0.525 0.442 -0.000 0.000 0.000 3/14700 700.0 0.518 0.518 0.435 -0.000 0.000 0.000 3/14700 710.0 0.511 0.511 0.429 -0.000 0.000 0.000 3/14700 720.0 0.504 0.504 0.423 -0.000 0.000 0.000 3/14700 730.0 0.497 0.497 0.418 -0.000 0.000 0.000 3/14700 740.0 0.490 0.490 0.412 -0.000 0.000 0.000 3/14700 750.0 0.484 0.484 0.407 -0.000 0.000 0.000 3/14700 760.0 0.477 0.477 0.401 -0.000 0.000 0.000 3/14700 770.0 0.471 0.471 0.396 -0.000 0.000 0.000 3/14700 780.0 0.465 0.465 0.391 -0.000 0.000 0.000 3/14700 790.0 0.459 0.459 0.386 -0.000 0.000 0.000 3/14700 800.0 0.454 0.454 0.381 -0.000 0.000 0.000 3/14700 810.0 0.448 0.448 0.377 -0.000 0.000 0.000 3/14700 820.0 0.443 0.443 0.372 -0.000 0.000 0.000 3/14700 830.0 0.437 0.437 0.368 -0.000 0.000 0.000 3/14700 840.0 0.432 0.432 0.363 -0.000 0.000 0.000 3/14700 850.0 0.427 0.427 0.359 -0.000 0.000 0.000 3/14700 860.0 0.422 0.422 0.355 -0.000 0.000 0.000 3/14700 870.0 0.417 0.417 0.351 -0.000 0.000 0.000 3/14700 880.0 0.413 0.413 0.347 -0.000 0.000 0.000 3/14700 890.0 0.408 0.408 0.343 -0.000 0.000 0.000 3/14700 900.0 0.404 0.404 0.339 -0.000 0.000 0.000 3/14700 910.0 0.399 0.399 0.336 -0.000 0.000 0.000 3/14700 920.0 0.395 0.395 0.332 -0.000 0.000 0.000 3/14700 930.0 0.391 0.391 0.328 -0.000 0.000 0.000 3/14700 940.0 0.387 0.387 0.325 -0.000 0.000 0.000 3/14700 950.0 0.383 0.383 0.322 -0.000 0.000 0.000 3/14700 960.0 0.379 0.379 0.318 -0.000 0.000 0.000 3/14700 970.0 0.375 0.375 0.315 -0.000 0.000 0.000 3/14700 980.0 0.371 0.371 0.312 -0.000 0.000 0.000 3/14700 990.0 0.367 0.367 0.309 -0.000 0.000 0.000 3/14700 1000.0 0.364 0.364 0.306 -0.000 0.000 0.000 3/14700 Thermal conductivity related properties were written into "kappa-m1770.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:10:14]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|