----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 04:36:33]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/mnm (136) Number of symmetry operations in supercell: 128 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.529829160000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.529829160000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.952032600000000 Atomic positions (fractional): *1 K 0.50000000000000 0.00000000000000 0.25000000000000 39.098 2 K 0.00000000000000 0.50000000000000 0.25000000000000 39.098 3 K 0.50000000000000 0.00000000000000 0.75000000000000 39.098 4 K 0.00000000000000 0.50000000000000 0.75000000000000 39.098 *5 H 0.21144907576353 0.21144907576353 0.00000000000000 1.008 6 H 0.78855092423647 0.78855092423647 0.00000000000000 1.008 *7 H 0.00000000000000 0.00000000000000 0.20783413387425 1.008 8 H 0.50000000000000 0.50000000000000 0.29216586612575 1.008 9 H 0.71144907576353 0.28855092423647 0.50000000000000 1.008 10 H 0.28855092423647 0.71144907576353 0.50000000000000 1.008 11 H 0.50000000000000 0.50000000000000 0.70783413387425 1.008 12 H 0.00000000000000 0.00000000000000 0.79216586612575 1.008 *13 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 14 Pt 0.50000000000000 0.50000000000000 0.50000000000000 195.084 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.529829160000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.529829160000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.952032600000000 Atomic positions (fractional): *1 K 0.50000000000000 0.00000000000000 0.25000000000000 39.098 > 1 2 K 0.00000000000000 0.50000000000000 0.25000000000000 39.098 > 2 3 K 0.50000000000000 0.00000000000000 0.75000000000000 39.098 > 3 4 K 0.00000000000000 0.50000000000000 0.75000000000000 39.098 > 4 *5 H 0.21144907576353 0.21144907576353 0.00000000000000 1.008 > 5 6 H 0.78855092423647 0.78855092423647 0.00000000000000 1.008 > 6 *7 H 0.00000000000000 0.00000000000000 0.20783413387425 1.008 > 7 8 H 0.50000000000000 0.50000000000000 0.29216586612575 1.008 > 8 9 H 0.71144907576353 0.28855092423647 0.50000000000000 1.008 > 9 10 H 0.28855092423647 0.71144907576353 0.50000000000000 1.008 > 10 11 H 0.50000000000000 0.50000000000000 0.70783413387425 1.008 > 11 12 H 0.00000000000000 0.00000000000000 0.79216586612575 1.008 > 12 *13 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 13 14 Pt 0.50000000000000 0.50000000000000 0.50000000000000 195.084 > 14 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.059658320000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.059658320000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.904065200000000 Atomic positions (fractional): *1 K 0.25000000000000 0.00000000000000 0.12500000000000 39.098 > 1 2 K 0.75000000000000 0.00000000000000 0.12500000000000 39.098 > 1 3 K 0.25000000000000 0.50000000000000 0.12500000000000 39.098 > 1 4 K 0.75000000000000 0.50000000000000 0.12500000000000 39.098 > 1 5 K 0.25000000000000 0.00000000000000 0.62500000000000 39.098 > 1 6 K 0.75000000000000 0.00000000000000 0.62500000000000 39.098 > 1 7 K 0.25000000000000 0.50000000000000 0.62500000000000 39.098 > 1 8 K 0.75000000000000 0.50000000000000 0.62500000000000 39.098 > 1 9 K 0.00000000000000 0.25000000000000 0.12500000000000 39.098 > 2 10 K 0.50000000000000 0.25000000000000 0.12500000000000 39.098 > 2 11 K 0.00000000000000 0.75000000000000 0.12500000000000 39.098 > 2 12 K 0.50000000000000 0.75000000000000 0.12500000000000 39.098 > 2 13 K 0.00000000000000 0.25000000000000 0.62500000000000 39.098 > 2 14 K 0.50000000000000 0.25000000000000 0.62500000000000 39.098 > 2 15 K 0.00000000000000 0.75000000000000 0.62500000000000 39.098 > 2 16 K 0.50000000000000 0.75000000000000 0.62500000000000 39.098 > 2 17 K 0.25000000000000 0.00000000000000 0.37500000000000 39.098 > 3 18 K 0.75000000000000 0.00000000000000 0.37500000000000 39.098 > 3 19 K 0.25000000000000 0.50000000000000 0.37500000000000 39.098 > 3 20 K 0.75000000000000 0.50000000000000 0.37500000000000 39.098 > 3 21 K 0.25000000000000 0.00000000000000 0.87500000000000 39.098 > 3 22 K 0.75000000000000 0.00000000000000 0.87500000000000 39.098 > 3 23 K 0.25000000000000 0.50000000000000 0.87500000000000 39.098 > 3 24 K 0.75000000000000 0.50000000000000 0.87500000000000 39.098 > 3 25 K 0.00000000000000 0.25000000000000 0.37500000000000 39.098 > 4 26 K 0.50000000000000 0.25000000000000 0.37500000000000 39.098 > 4 27 K 0.00000000000000 0.75000000000000 0.37500000000000 39.098 > 4 28 K 0.50000000000000 0.75000000000000 0.37500000000000 39.098 > 4 29 K 0.00000000000000 0.25000000000000 0.87500000000000 39.098 > 4 30 K 0.50000000000000 0.25000000000000 0.87500000000000 39.098 > 4 31 K 0.00000000000000 0.75000000000000 0.87500000000000 39.098 > 4 32 K 0.50000000000000 0.75000000000000 0.87500000000000 39.098 > 4 *33 H 0.10572453788176 0.10572453788176 0.00000000000000 1.008 > 5 34 H 0.60572453788176 0.10572453788176 0.00000000000000 1.008 > 5 35 H 0.10572453788176 0.60572453788176 0.00000000000000 1.008 > 5 36 H 0.60572453788176 0.60572453788176 0.00000000000000 1.008 > 5 37 H 0.10572453788176 0.10572453788176 0.50000000000000 1.008 > 5 38 H 0.60572453788176 0.10572453788176 0.50000000000000 1.008 > 5 39 H 0.10572453788176 0.60572453788176 0.50000000000000 1.008 > 5 40 H 0.60572453788176 0.60572453788176 0.50000000000000 1.008 > 5 41 H 0.39427546211824 0.39427546211824 0.00000000000000 1.008 > 6 42 H 0.89427546211824 0.39427546211824 0.00000000000000 1.008 > 6 43 H 0.39427546211824 0.89427546211824 0.00000000000000 1.008 > 6 44 H 0.89427546211824 0.89427546211824 0.00000000000000 1.008 > 6 45 H 0.39427546211824 0.39427546211824 0.50000000000000 1.008 > 6 46 H 0.89427546211824 0.39427546211824 0.50000000000000 1.008 > 6 47 H 0.39427546211824 0.89427546211824 0.50000000000000 1.008 > 6 48 H 0.89427546211824 0.89427546211824 0.50000000000000 1.008 > 6 *49 H 0.00000000000000 0.00000000000000 0.10391706693712 1.008 > 7 50 H 0.50000000000000 0.00000000000000 0.10391706693712 1.008 > 7 51 H 0.00000000000000 0.50000000000000 0.10391706693712 1.008 > 7 52 H 0.50000000000000 0.50000000000000 0.10391706693712 1.008 > 7 53 H 0.00000000000000 0.00000000000000 0.60391706693712 1.008 > 7 54 H 0.50000000000000 0.00000000000000 0.60391706693712 1.008 > 7 55 H 0.00000000000000 0.50000000000000 0.60391706693712 1.008 > 7 56 H 0.50000000000000 0.50000000000000 0.60391706693712 1.008 > 7 57 H 0.25000000000000 0.25000000000000 0.14608293306288 1.008 > 8 58 H 0.75000000000000 0.25000000000000 0.14608293306288 1.008 > 8 59 H 0.25000000000000 0.75000000000000 0.14608293306288 1.008 > 8 60 H 0.75000000000000 0.75000000000000 0.14608293306288 1.008 > 8 61 H 0.25000000000000 0.25000000000000 0.64608293306288 1.008 > 8 62 H 0.75000000000000 0.25000000000000 0.64608293306288 1.008 > 8 63 H 0.25000000000000 0.75000000000000 0.64608293306288 1.008 > 8 64 H 0.75000000000000 0.75000000000000 0.64608293306288 1.008 > 8 65 H 0.35572453788176 0.14427546211824 0.25000000000000 1.008 > 9 66 H 0.85572453788176 0.14427546211824 0.25000000000000 1.008 > 9 67 H 0.35572453788176 0.64427546211824 0.25000000000000 1.008 > 9 68 H 0.85572453788176 0.64427546211824 0.25000000000000 1.008 > 9 69 H 0.35572453788176 0.14427546211824 0.75000000000000 1.008 > 9 70 H 0.85572453788176 0.14427546211824 0.75000000000000 1.008 > 9 71 H 0.35572453788176 0.64427546211824 0.75000000000000 1.008 > 9 72 H 0.85572453788176 0.64427546211824 0.75000000000000 1.008 > 9 73 H 0.14427546211824 0.35572453788176 0.25000000000000 1.008 > 10 74 H 0.64427546211824 0.35572453788176 0.25000000000000 1.008 > 10 75 H 0.14427546211824 0.85572453788176 0.25000000000000 1.008 > 10 76 H 0.64427546211824 0.85572453788176 0.25000000000000 1.008 > 10 77 H 0.14427546211824 0.35572453788176 0.75000000000000 1.008 > 10 78 H 0.64427546211824 0.35572453788176 0.75000000000000 1.008 > 10 79 H 0.14427546211824 0.85572453788176 0.75000000000000 1.008 > 10 80 H 0.64427546211824 0.85572453788176 0.75000000000000 1.008 > 10 81 H 0.25000000000000 0.25000000000000 0.35391706693712 1.008 > 11 82 H 0.75000000000000 0.25000000000000 0.35391706693712 1.008 > 11 83 H 0.25000000000000 0.75000000000000 0.35391706693712 1.008 > 11 84 H 0.75000000000000 0.75000000000000 0.35391706693712 1.008 > 11 85 H 0.25000000000000 0.25000000000000 0.85391706693712 1.008 > 11 86 H 0.75000000000000 0.25000000000000 0.85391706693712 1.008 > 11 87 H 0.25000000000000 0.75000000000000 0.85391706693712 1.008 > 11 88 H 0.75000000000000 0.75000000000000 0.85391706693712 1.008 > 11 89 H 0.00000000000000 0.00000000000000 0.39608293306288 1.008 > 12 90 H 0.50000000000000 0.00000000000000 0.39608293306288 1.008 > 12 91 H 0.00000000000000 0.50000000000000 0.39608293306288 1.008 > 12 92 H 0.50000000000000 0.50000000000000 0.39608293306288 1.008 > 12 93 H 0.00000000000000 0.00000000000000 0.89608293306288 1.008 > 12 94 H 0.50000000000000 0.00000000000000 0.89608293306288 1.008 > 12 95 H 0.00000000000000 0.50000000000000 0.89608293306288 1.008 > 12 96 H 0.50000000000000 0.50000000000000 0.89608293306288 1.008 > 12 *97 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 13 98 Pt 0.50000000000000 0.00000000000000 0.00000000000000 195.084 > 13 99 Pt 0.00000000000000 0.50000000000000 0.00000000000000 195.084 > 13 100 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 > 13 101 Pt 0.00000000000000 0.00000000000000 0.50000000000000 195.084 > 13 102 Pt 0.50000000000000 0.00000000000000 0.50000000000000 195.084 > 13 103 Pt 0.00000000000000 0.50000000000000 0.50000000000000 195.084 > 13 104 Pt 0.50000000000000 0.50000000000000 0.50000000000000 195.084 > 13 105 Pt 0.25000000000000 0.25000000000000 0.25000000000000 195.084 > 14 106 Pt 0.75000000000000 0.25000000000000 0.25000000000000 195.084 > 14 107 Pt 0.25000000000000 0.75000000000000 0.25000000000000 195.084 > 14 108 Pt 0.75000000000000 0.75000000000000 0.25000000000000 195.084 > 14 109 Pt 0.25000000000000 0.25000000000000 0.75000000000000 195.084 > 14 110 Pt 0.75000000000000 0.25000000000000 0.75000000000000 195.084 > 14 111 Pt 0.25000000000000 0.75000000000000 0.75000000000000 195.084 > 14 112 Pt 0.75000000000000 0.75000000000000 0.75000000000000 195.084 > 14 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.9713097 0.0000000 0.0000000 0.0000000 2.9713097 0.0000000 0.0000000 0.0000000 3.0976263 -------------------------- Born effective charges -------------------------- 1 K 1.0763067 -0.0050911 0.0000000 0.0050911 1.0763067 0.0000000 0.0000000 0.0000000 1.0306479 2 K 1.0763067 0.0050911 0.0000000 -0.0050911 1.0763067 0.0000000 0.0000000 0.0000000 1.0306479 3 K 1.0763067 -0.0050911 0.0000000 0.0050911 1.0763067 0.0000000 0.0000000 0.0000000 1.0306479 4 K 1.0763067 0.0050911 0.0000000 -0.0050911 1.0763067 0.0000000 0.0000000 0.0000000 1.0306479 5 H -0.5011947 -0.4072593 0.0000000 -0.4072593 -0.5011947 0.0000000 0.0000000 0.0000000 0.0745769 6 H -0.5011947 -0.4072593 0.0000000 -0.4072593 -0.5011947 0.0000000 0.0000000 0.0000000 0.0745769 7 H -0.0158573 0.0814352 0.0000000 0.0814352 -0.0158573 0.0000000 0.0000000 0.0000000 -0.9124432 8 H -0.0158573 -0.0814352 0.0000000 -0.0814352 -0.0158573 0.0000000 0.0000000 0.0000000 -0.9124432 9 H -0.5011947 0.4072593 0.0000000 0.4072593 -0.5011947 0.0000000 0.0000000 0.0000000 0.0745769 10 H -0.5011947 0.4072593 0.0000000 0.4072593 -0.5011947 0.0000000 0.0000000 0.0000000 0.0745769 11 H -0.0158573 -0.0814352 0.0000000 -0.0814352 -0.0158573 0.0000000 0.0000000 0.0000000 -0.9124432 12 H -0.0158573 0.0814352 0.0000000 0.0814352 -0.0158573 0.0000000 0.0000000 0.0000000 -0.9124432 13 Pt -1.1185095 0.7582365 0.0000000 0.7582365 -1.1185095 0.0000000 0.0000000 0.0000000 -0.3855631 14 Pt -1.1185095 -0.7582365 0.0000000 -0.7582365 -1.1185095 0.0000000 0.0000000 0.0000000 -0.3855631 ---------------------------------------------------------------------------- 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: 336/336 Permutation basis: 7476/7476 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 538 Number of blocks in projector: 538 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: 154 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 149 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 133 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 102 Use standard eigh solver. Tree of FC basis block matrices: - (538, 526), data: False |-- (102, 98), data: True |-- (133, 129), data: True |-- (149, 145), data: True |-- (154, 154), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 160 - Time: 0.422 Solver_block: 160 / 160 - Time: 0.292 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.726 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 336/336 Permutation basis: 7476/7476 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 538 Number of blocks in projector: 538 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: 154 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 149 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 133 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 102 Use standard eigh solver. Tree of FC basis block matrices: - (538, 526), data: False |-- (102, 98), data: True |-- (133, 129), data: True |-- (149, 145), data: True |-- (154, 154), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-09 04:36:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:36:41]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/mnm (136) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.529829160000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.529829160000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.952032600000000 Atomic positions (fractional): 1 K 0.50000000000000 0.00000000000000 0.25000000000000 39.098 2 K 0.00000000000000 0.50000000000000 0.25000000000000 39.098 3 K 0.50000000000000 0.00000000000000 0.75000000000000 39.098 4 K 0.00000000000000 0.50000000000000 0.75000000000000 39.098 5 H 0.21144907576353 0.21144907576353 0.00000000000000 1.008 6 H 0.78855092423647 0.78855092423647 0.00000000000000 1.008 7 H 0.00000000000000 0.00000000000000 0.20783413387425 1.008 8 H 0.50000000000000 0.50000000000000 0.29216586612575 1.008 9 H 0.71144907576353 0.28855092423647 0.50000000000000 1.008 10 H 0.28855092423647 0.71144907576353 0.50000000000000 1.008 11 H 0.50000000000000 0.50000000000000 0.70783413387425 1.008 12 H 0.00000000000000 0.00000000000000 0.79216586612575 1.008 13 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 14 Pt 0.50000000000000 0.50000000000000 0.50000000000000 195.084 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.059658320000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.059658320000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.904065200000000 Atomic positions (fractional): 1 K 0.25000000000000 0.00000000000000 0.12500000000000 39.098 > 1 2 K 0.75000000000000 0.00000000000000 0.12500000000000 39.098 > 1 3 K 0.25000000000000 0.50000000000000 0.12500000000000 39.098 > 1 4 K 0.75000000000000 0.50000000000000 0.12500000000000 39.098 > 1 5 K 0.25000000000000 0.00000000000000 0.62500000000000 39.098 > 1 6 K 0.75000000000000 0.00000000000000 0.62500000000000 39.098 > 1 7 K 0.25000000000000 0.50000000000000 0.62500000000000 39.098 > 1 8 K 0.75000000000000 0.50000000000000 0.62500000000000 39.098 > 1 9 K 0.00000000000000 0.25000000000000 0.12500000000000 39.098 > 9 10 K 0.50000000000000 0.25000000000000 0.12500000000000 39.098 > 9 11 K 0.00000000000000 0.75000000000000 0.12500000000000 39.098 > 9 12 K 0.50000000000000 0.75000000000000 0.12500000000000 39.098 > 9 13 K 0.00000000000000 0.25000000000000 0.62500000000000 39.098 > 9 14 K 0.50000000000000 0.25000000000000 0.62500000000000 39.098 > 9 15 K 0.00000000000000 0.75000000000000 0.62500000000000 39.098 > 9 16 K 0.50000000000000 0.75000000000000 0.62500000000000 39.098 > 9 17 K 0.25000000000000 0.00000000000000 0.37500000000000 39.098 > 17 18 K 0.75000000000000 0.00000000000000 0.37500000000000 39.098 > 17 19 K 0.25000000000000 0.50000000000000 0.37500000000000 39.098 > 17 20 K 0.75000000000000 0.50000000000000 0.37500000000000 39.098 > 17 21 K 0.25000000000000 0.00000000000000 0.87500000000000 39.098 > 17 22 K 0.75000000000000 0.00000000000000 0.87500000000000 39.098 > 17 23 K 0.25000000000000 0.50000000000000 0.87500000000000 39.098 > 17 24 K 0.75000000000000 0.50000000000000 0.87500000000000 39.098 > 17 25 K 0.00000000000000 0.25000000000000 0.37500000000000 39.098 > 25 26 K 0.50000000000000 0.25000000000000 0.37500000000000 39.098 > 25 27 K 0.00000000000000 0.75000000000000 0.37500000000000 39.098 > 25 28 K 0.50000000000000 0.75000000000000 0.37500000000000 39.098 > 25 29 K 0.00000000000000 0.25000000000000 0.87500000000000 39.098 > 25 30 K 0.50000000000000 0.25000000000000 0.87500000000000 39.098 > 25 31 K 0.00000000000000 0.75000000000000 0.87500000000000 39.098 > 25 32 K 0.50000000000000 0.75000000000000 0.87500000000000 39.098 > 25 33 H 0.10572453788176 0.10572453788176 0.00000000000000 1.008 > 33 34 H 0.60572453788176 0.10572453788176 0.00000000000000 1.008 > 33 35 H 0.10572453788176 0.60572453788176 0.00000000000000 1.008 > 33 36 H 0.60572453788176 0.60572453788176 0.00000000000000 1.008 > 33 37 H 0.10572453788176 0.10572453788176 0.50000000000000 1.008 > 33 38 H 0.60572453788176 0.10572453788176 0.50000000000000 1.008 > 33 39 H 0.10572453788176 0.60572453788176 0.50000000000000 1.008 > 33 40 H 0.60572453788176 0.60572453788176 0.50000000000000 1.008 > 33 41 H 0.39427546211824 0.39427546211824 0.00000000000000 1.008 > 41 42 H 0.89427546211824 0.39427546211824 0.00000000000000 1.008 > 41 43 H 0.39427546211824 0.89427546211824 0.00000000000000 1.008 > 41 44 H 0.89427546211824 0.89427546211824 0.00000000000000 1.008 > 41 45 H 0.39427546211824 0.39427546211824 0.50000000000000 1.008 > 41 46 H 0.89427546211824 0.39427546211824 0.50000000000000 1.008 > 41 47 H 0.39427546211824 0.89427546211824 0.50000000000000 1.008 > 41 48 H 0.89427546211824 0.89427546211824 0.50000000000000 1.008 > 41 49 H 0.00000000000000 0.00000000000000 0.10391706693712 1.008 > 49 50 H 0.50000000000000 0.00000000000000 0.10391706693712 1.008 > 49 51 H 0.00000000000000 0.50000000000000 0.10391706693712 1.008 > 49 52 H 0.50000000000000 0.50000000000000 0.10391706693712 1.008 > 49 53 H 0.00000000000000 0.00000000000000 0.60391706693712 1.008 > 49 54 H 0.50000000000000 0.00000000000000 0.60391706693712 1.008 > 49 55 H 0.00000000000000 0.50000000000000 0.60391706693712 1.008 > 49 56 H 0.50000000000000 0.50000000000000 0.60391706693712 1.008 > 49 57 H 0.25000000000000 0.25000000000000 0.14608293306288 1.008 > 57 58 H 0.75000000000000 0.25000000000000 0.14608293306288 1.008 > 57 59 H 0.25000000000000 0.75000000000000 0.14608293306288 1.008 > 57 60 H 0.75000000000000 0.75000000000000 0.14608293306288 1.008 > 57 61 H 0.25000000000000 0.25000000000000 0.64608293306288 1.008 > 57 62 H 0.75000000000000 0.25000000000000 0.64608293306288 1.008 > 57 63 H 0.25000000000000 0.75000000000000 0.64608293306288 1.008 > 57 64 H 0.75000000000000 0.75000000000000 0.64608293306288 1.008 > 57 65 H 0.35572453788176 0.14427546211824 0.25000000000000 1.008 > 65 66 H 0.85572453788176 0.14427546211824 0.25000000000000 1.008 > 65 67 H 0.35572453788176 0.64427546211824 0.25000000000000 1.008 > 65 68 H 0.85572453788176 0.64427546211824 0.25000000000000 1.008 > 65 69 H 0.35572453788176 0.14427546211824 0.75000000000000 1.008 > 65 70 H 0.85572453788176 0.14427546211824 0.75000000000000 1.008 > 65 71 H 0.35572453788176 0.64427546211824 0.75000000000000 1.008 > 65 72 H 0.85572453788176 0.64427546211824 0.75000000000000 1.008 > 65 73 H 0.14427546211824 0.35572453788176 0.25000000000000 1.008 > 73 74 H 0.64427546211824 0.35572453788176 0.25000000000000 1.008 > 73 75 H 0.14427546211824 0.85572453788176 0.25000000000000 1.008 > 73 76 H 0.64427546211824 0.85572453788176 0.25000000000000 1.008 > 73 77 H 0.14427546211824 0.35572453788176 0.75000000000000 1.008 > 73 78 H 0.64427546211824 0.35572453788176 0.75000000000000 1.008 > 73 79 H 0.14427546211824 0.85572453788176 0.75000000000000 1.008 > 73 80 H 0.64427546211824 0.85572453788176 0.75000000000000 1.008 > 73 81 H 0.25000000000000 0.25000000000000 0.35391706693712 1.008 > 81 82 H 0.75000000000000 0.25000000000000 0.35391706693712 1.008 > 81 83 H 0.25000000000000 0.75000000000000 0.35391706693712 1.008 > 81 84 H 0.75000000000000 0.75000000000000 0.35391706693712 1.008 > 81 85 H 0.25000000000000 0.25000000000000 0.85391706693712 1.008 > 81 86 H 0.75000000000000 0.25000000000000 0.85391706693712 1.008 > 81 87 H 0.25000000000000 0.75000000000000 0.85391706693712 1.008 > 81 88 H 0.75000000000000 0.75000000000000 0.85391706693712 1.008 > 81 89 H 0.00000000000000 0.00000000000000 0.39608293306288 1.008 > 89 90 H 0.50000000000000 0.00000000000000 0.39608293306288 1.008 > 89 91 H 0.00000000000000 0.50000000000000 0.39608293306288 1.008 > 89 92 H 0.50000000000000 0.50000000000000 0.39608293306288 1.008 > 89 93 H 0.00000000000000 0.00000000000000 0.89608293306288 1.008 > 89 94 H 0.50000000000000 0.00000000000000 0.89608293306288 1.008 > 89 95 H 0.00000000000000 0.50000000000000 0.89608293306288 1.008 > 89 96 H 0.50000000000000 0.50000000000000 0.89608293306288 1.008 > 89 97 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 97 98 Pt 0.50000000000000 0.00000000000000 0.00000000000000 195.084 > 97 99 Pt 0.00000000000000 0.50000000000000 0.00000000000000 195.084 > 97 100 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 > 97 101 Pt 0.00000000000000 0.00000000000000 0.50000000000000 195.084 > 97 102 Pt 0.50000000000000 0.00000000000000 0.50000000000000 195.084 > 97 103 Pt 0.00000000000000 0.50000000000000 0.50000000000000 195.084 > 97 104 Pt 0.50000000000000 0.50000000000000 0.50000000000000 195.084 > 97 105 Pt 0.25000000000000 0.25000000000000 0.25000000000000 195.084 > 105 106 Pt 0.75000000000000 0.25000000000000 0.25000000000000 195.084 > 105 107 Pt 0.25000000000000 0.75000000000000 0.25000000000000 195.084 > 105 108 Pt 0.75000000000000 0.75000000000000 0.25000000000000 195.084 > 105 109 Pt 0.25000000000000 0.25000000000000 0.75000000000000 195.084 > 105 110 Pt 0.75000000000000 0.25000000000000 0.75000000000000 195.084 > 105 111 Pt 0.25000000000000 0.75000000000000 0.75000000000000 195.084 > 105 112 Pt 0.75000000000000 0.75000000000000 0.75000000000000 195.084 > 105 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.9713097 0.0000000 0.0000000 0.0000000 2.9713097 0.0000000 0.0000000 0.0000000 3.0976263 -------------------------- Born effective charges -------------------------- 1 K 1.0763067 -0.0050911 0.0000000 0.0050911 1.0763067 0.0000000 0.0000000 0.0000000 1.0306479 2 K 1.0763067 0.0050911 0.0000000 -0.0050911 1.0763067 0.0000000 0.0000000 0.0000000 1.0306479 3 K 1.0763067 -0.0050911 0.0000000 0.0050911 1.0763067 0.0000000 0.0000000 0.0000000 1.0306479 4 K 1.0763067 0.0050911 0.0000000 -0.0050911 1.0763067 0.0000000 0.0000000 0.0000000 1.0306479 5 H -0.5011947 -0.4072593 0.0000000 -0.4072593 -0.5011947 0.0000000 0.0000000 0.0000000 0.0745769 6 H -0.5011947 -0.4072593 0.0000000 -0.4072593 -0.5011947 0.0000000 0.0000000 0.0000000 0.0745769 7 H -0.0158573 0.0814352 0.0000000 0.0814352 -0.0158573 0.0000000 0.0000000 0.0000000 -0.9124432 8 H -0.0158573 -0.0814352 0.0000000 -0.0814352 -0.0158573 0.0000000 0.0000000 0.0000000 -0.9124432 9 H -0.5011947 0.4072593 0.0000000 0.4072593 -0.5011947 0.0000000 0.0000000 0.0000000 0.0745769 10 H -0.5011947 0.4072593 0.0000000 0.4072593 -0.5011947 0.0000000 0.0000000 0.0000000 0.0745769 11 H -0.0158573 -0.0814352 0.0000000 -0.0814352 -0.0158573 0.0000000 0.0000000 0.0000000 -0.9124432 12 H -0.0158573 0.0814352 0.0000000 0.0814352 -0.0158573 0.0000000 0.0000000 0.0000000 -0.9124432 13 Pt -1.1185095 0.7582365 0.0000000 0.7582365 -1.1185095 0.0000000 0.0000000 0.0000000 -0.3855631 14 Pt -1.1185095 -0.7582365 0.0000000 -0.7582365 -1.1185095 0.0000000 0.0000000 0.0000000 -0.3855631 ---------------------------------------------------------------------------- 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 0.0000 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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000004 (zxx) 0.00000004 (zxx) 0.00000004 (zxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yx) -0.00000000 (yx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 04:36:50]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:36:51]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/mnm (136) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.529829160000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.529829160000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.952032600000000 Atomic positions (fractional): 1 K 0.50000000000000 0.00000000000000 0.25000000000000 39.098 2 K 0.00000000000000 0.50000000000000 0.25000000000000 39.098 3 K 0.50000000000000 0.00000000000000 0.75000000000000 39.098 4 K 0.00000000000000 0.50000000000000 0.75000000000000 39.098 5 H 0.21144907576353 0.21144907576353 0.00000000000000 1.008 6 H 0.78855092423647 0.78855092423647 0.00000000000000 1.008 7 H 0.00000000000000 0.00000000000000 0.20783413387425 1.008 8 H 0.50000000000000 0.50000000000000 0.29216586612575 1.008 9 H 0.71144907576353 0.28855092423647 0.50000000000000 1.008 10 H 0.28855092423647 0.71144907576353 0.50000000000000 1.008 11 H 0.50000000000000 0.50000000000000 0.70783413387425 1.008 12 H 0.00000000000000 0.00000000000000 0.79216586612575 1.008 13 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 14 Pt 0.50000000000000 0.50000000000000 0.50000000000000 195.084 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.059658320000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.059658320000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.904065200000000 Atomic positions (fractional): 1 K 0.25000000000000 0.00000000000000 0.12500000000000 39.098 > 1 2 K 0.75000000000000 0.00000000000000 0.12500000000000 39.098 > 1 3 K 0.25000000000000 0.50000000000000 0.12500000000000 39.098 > 1 4 K 0.75000000000000 0.50000000000000 0.12500000000000 39.098 > 1 5 K 0.25000000000000 0.00000000000000 0.62500000000000 39.098 > 1 6 K 0.75000000000000 0.00000000000000 0.62500000000000 39.098 > 1 7 K 0.25000000000000 0.50000000000000 0.62500000000000 39.098 > 1 8 K 0.75000000000000 0.50000000000000 0.62500000000000 39.098 > 1 9 K 0.00000000000000 0.25000000000000 0.12500000000000 39.098 > 9 10 K 0.50000000000000 0.25000000000000 0.12500000000000 39.098 > 9 11 K 0.00000000000000 0.75000000000000 0.12500000000000 39.098 > 9 12 K 0.50000000000000 0.75000000000000 0.12500000000000 39.098 > 9 13 K 0.00000000000000 0.25000000000000 0.62500000000000 39.098 > 9 14 K 0.50000000000000 0.25000000000000 0.62500000000000 39.098 > 9 15 K 0.00000000000000 0.75000000000000 0.62500000000000 39.098 > 9 16 K 0.50000000000000 0.75000000000000 0.62500000000000 39.098 > 9 17 K 0.25000000000000 0.00000000000000 0.37500000000000 39.098 > 17 18 K 0.75000000000000 0.00000000000000 0.37500000000000 39.098 > 17 19 K 0.25000000000000 0.50000000000000 0.37500000000000 39.098 > 17 20 K 0.75000000000000 0.50000000000000 0.37500000000000 39.098 > 17 21 K 0.25000000000000 0.00000000000000 0.87500000000000 39.098 > 17 22 K 0.75000000000000 0.00000000000000 0.87500000000000 39.098 > 17 23 K 0.25000000000000 0.50000000000000 0.87500000000000 39.098 > 17 24 K 0.75000000000000 0.50000000000000 0.87500000000000 39.098 > 17 25 K 0.00000000000000 0.25000000000000 0.37500000000000 39.098 > 25 26 K 0.50000000000000 0.25000000000000 0.37500000000000 39.098 > 25 27 K 0.00000000000000 0.75000000000000 0.37500000000000 39.098 > 25 28 K 0.50000000000000 0.75000000000000 0.37500000000000 39.098 > 25 29 K 0.00000000000000 0.25000000000000 0.87500000000000 39.098 > 25 30 K 0.50000000000000 0.25000000000000 0.87500000000000 39.098 > 25 31 K 0.00000000000000 0.75000000000000 0.87500000000000 39.098 > 25 32 K 0.50000000000000 0.75000000000000 0.87500000000000 39.098 > 25 33 H 0.10572453788176 0.10572453788176 0.00000000000000 1.008 > 33 34 H 0.60572453788176 0.10572453788176 0.00000000000000 1.008 > 33 35 H 0.10572453788176 0.60572453788176 0.00000000000000 1.008 > 33 36 H 0.60572453788176 0.60572453788176 0.00000000000000 1.008 > 33 37 H 0.10572453788176 0.10572453788176 0.50000000000000 1.008 > 33 38 H 0.60572453788176 0.10572453788176 0.50000000000000 1.008 > 33 39 H 0.10572453788176 0.60572453788176 0.50000000000000 1.008 > 33 40 H 0.60572453788176 0.60572453788176 0.50000000000000 1.008 > 33 41 H 0.39427546211824 0.39427546211824 0.00000000000000 1.008 > 41 42 H 0.89427546211824 0.39427546211824 0.00000000000000 1.008 > 41 43 H 0.39427546211824 0.89427546211824 0.00000000000000 1.008 > 41 44 H 0.89427546211824 0.89427546211824 0.00000000000000 1.008 > 41 45 H 0.39427546211824 0.39427546211824 0.50000000000000 1.008 > 41 46 H 0.89427546211824 0.39427546211824 0.50000000000000 1.008 > 41 47 H 0.39427546211824 0.89427546211824 0.50000000000000 1.008 > 41 48 H 0.89427546211824 0.89427546211824 0.50000000000000 1.008 > 41 49 H 0.00000000000000 0.00000000000000 0.10391706693712 1.008 > 49 50 H 0.50000000000000 0.00000000000000 0.10391706693712 1.008 > 49 51 H 0.00000000000000 0.50000000000000 0.10391706693712 1.008 > 49 52 H 0.50000000000000 0.50000000000000 0.10391706693712 1.008 > 49 53 H 0.00000000000000 0.00000000000000 0.60391706693712 1.008 > 49 54 H 0.50000000000000 0.00000000000000 0.60391706693712 1.008 > 49 55 H 0.00000000000000 0.50000000000000 0.60391706693712 1.008 > 49 56 H 0.50000000000000 0.50000000000000 0.60391706693712 1.008 > 49 57 H 0.25000000000000 0.25000000000000 0.14608293306288 1.008 > 57 58 H 0.75000000000000 0.25000000000000 0.14608293306288 1.008 > 57 59 H 0.25000000000000 0.75000000000000 0.14608293306288 1.008 > 57 60 H 0.75000000000000 0.75000000000000 0.14608293306288 1.008 > 57 61 H 0.25000000000000 0.25000000000000 0.64608293306288 1.008 > 57 62 H 0.75000000000000 0.25000000000000 0.64608293306288 1.008 > 57 63 H 0.25000000000000 0.75000000000000 0.64608293306288 1.008 > 57 64 H 0.75000000000000 0.75000000000000 0.64608293306288 1.008 > 57 65 H 0.35572453788176 0.14427546211824 0.25000000000000 1.008 > 65 66 H 0.85572453788176 0.14427546211824 0.25000000000000 1.008 > 65 67 H 0.35572453788176 0.64427546211824 0.25000000000000 1.008 > 65 68 H 0.85572453788176 0.64427546211824 0.25000000000000 1.008 > 65 69 H 0.35572453788176 0.14427546211824 0.75000000000000 1.008 > 65 70 H 0.85572453788176 0.14427546211824 0.75000000000000 1.008 > 65 71 H 0.35572453788176 0.64427546211824 0.75000000000000 1.008 > 65 72 H 0.85572453788176 0.64427546211824 0.75000000000000 1.008 > 65 73 H 0.14427546211824 0.35572453788176 0.25000000000000 1.008 > 73 74 H 0.64427546211824 0.35572453788176 0.25000000000000 1.008 > 73 75 H 0.14427546211824 0.85572453788176 0.25000000000000 1.008 > 73 76 H 0.64427546211824 0.85572453788176 0.25000000000000 1.008 > 73 77 H 0.14427546211824 0.35572453788176 0.75000000000000 1.008 > 73 78 H 0.64427546211824 0.35572453788176 0.75000000000000 1.008 > 73 79 H 0.14427546211824 0.85572453788176 0.75000000000000 1.008 > 73 80 H 0.64427546211824 0.85572453788176 0.75000000000000 1.008 > 73 81 H 0.25000000000000 0.25000000000000 0.35391706693712 1.008 > 81 82 H 0.75000000000000 0.25000000000000 0.35391706693712 1.008 > 81 83 H 0.25000000000000 0.75000000000000 0.35391706693712 1.008 > 81 84 H 0.75000000000000 0.75000000000000 0.35391706693712 1.008 > 81 85 H 0.25000000000000 0.25000000000000 0.85391706693712 1.008 > 81 86 H 0.75000000000000 0.25000000000000 0.85391706693712 1.008 > 81 87 H 0.25000000000000 0.75000000000000 0.85391706693712 1.008 > 81 88 H 0.75000000000000 0.75000000000000 0.85391706693712 1.008 > 81 89 H 0.00000000000000 0.00000000000000 0.39608293306288 1.008 > 89 90 H 0.50000000000000 0.00000000000000 0.39608293306288 1.008 > 89 91 H 0.00000000000000 0.50000000000000 0.39608293306288 1.008 > 89 92 H 0.50000000000000 0.50000000000000 0.39608293306288 1.008 > 89 93 H 0.00000000000000 0.00000000000000 0.89608293306288 1.008 > 89 94 H 0.50000000000000 0.00000000000000 0.89608293306288 1.008 > 89 95 H 0.00000000000000 0.50000000000000 0.89608293306288 1.008 > 89 96 H 0.50000000000000 0.50000000000000 0.89608293306288 1.008 > 89 97 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 97 98 Pt 0.50000000000000 0.00000000000000 0.00000000000000 195.084 > 97 99 Pt 0.00000000000000 0.50000000000000 0.00000000000000 195.084 > 97 100 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 > 97 101 Pt 0.00000000000000 0.00000000000000 0.50000000000000 195.084 > 97 102 Pt 0.50000000000000 0.00000000000000 0.50000000000000 195.084 > 97 103 Pt 0.00000000000000 0.50000000000000 0.50000000000000 195.084 > 97 104 Pt 0.50000000000000 0.50000000000000 0.50000000000000 195.084 > 97 105 Pt 0.25000000000000 0.25000000000000 0.25000000000000 195.084 > 105 106 Pt 0.75000000000000 0.25000000000000 0.25000000000000 195.084 > 105 107 Pt 0.25000000000000 0.75000000000000 0.25000000000000 195.084 > 105 108 Pt 0.75000000000000 0.75000000000000 0.25000000000000 195.084 > 105 109 Pt 0.25000000000000 0.25000000000000 0.75000000000000 195.084 > 105 110 Pt 0.75000000000000 0.25000000000000 0.75000000000000 195.084 > 105 111 Pt 0.25000000000000 0.75000000000000 0.75000000000000 195.084 > 105 112 Pt 0.75000000000000 0.75000000000000 0.75000000000000 195.084 > 105 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.9713097 0.0000000 0.0000000 0.0000000 2.9713097 0.0000000 0.0000000 0.0000000 3.0976263 -------------------------- Born effective charges -------------------------- 1 K 1.0763067 -0.0050911 0.0000000 0.0050911 1.0763067 0.0000000 0.0000000 0.0000000 1.0306479 2 K 1.0763067 0.0050911 0.0000000 -0.0050911 1.0763067 0.0000000 0.0000000 0.0000000 1.0306479 3 K 1.0763067 -0.0050911 0.0000000 0.0050911 1.0763067 0.0000000 0.0000000 0.0000000 1.0306479 4 K 1.0763067 0.0050911 0.0000000 -0.0050911 1.0763067 0.0000000 0.0000000 0.0000000 1.0306479 5 H -0.5011947 -0.4072593 0.0000000 -0.4072593 -0.5011947 0.0000000 0.0000000 0.0000000 0.0745769 6 H -0.5011947 -0.4072593 0.0000000 -0.4072593 -0.5011947 0.0000000 0.0000000 0.0000000 0.0745769 7 H -0.0158573 0.0814352 0.0000000 0.0814352 -0.0158573 0.0000000 0.0000000 0.0000000 -0.9124432 8 H -0.0158573 -0.0814352 0.0000000 -0.0814352 -0.0158573 0.0000000 0.0000000 0.0000000 -0.9124432 9 H -0.5011947 0.4072593 0.0000000 0.4072593 -0.5011947 0.0000000 0.0000000 0.0000000 0.0745769 10 H -0.5011947 0.4072593 0.0000000 0.4072593 -0.5011947 0.0000000 0.0000000 0.0000000 0.0745769 11 H -0.0158573 -0.0814352 0.0000000 -0.0814352 -0.0158573 0.0000000 0.0000000 0.0000000 -0.9124432 12 H -0.0158573 0.0814352 0.0000000 0.0814352 -0.0158573 0.0000000 0.0000000 0.0000000 -0.9124432 13 Pt -1.1185095 0.7582365 0.0000000 0.7582365 -1.1185095 0.0000000 0.0000000 0.0000000 -0.3855631 14 Pt -1.1185095 -0.7582365 0.0000000 -0.7582365 -1.1185095 0.0000000 0.0000000 0.0000000 -0.3855631 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000004 (zxx) 0.00000004 (zxx) 0.00000004 (zxx) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 9 9 6 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.67, Number of G-points: 319, Lambda: 0.12 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: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 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 1.638 ( 0.000 0.000 0.000) 0.000 1.638 ( 0.000 0.000 0.000) 0.000 2.221 ( 0.000 0.000 0.000) 0.000 2.407 ( 0.000 0.000 0.000) 0.000 2.407 ( 0.000 0.000 0.000) 0.000 2.613 ( 0.000 0.000 0.000) 0.000 2.972 ( 0.000 0.000 0.000) 0.000 3.234 ( 0.000 0.000 0.000) 0.000 3.631 ( 0.000 0.000 0.000) 0.000 3.631 ( 0.000 0.000 0.000) 0.000 3.653 ( 0.000 0.000 0.000) 0.000 3.653 ( 0.000 0.000 0.000) 0.000 4.132 ( 0.000 0.000 0.000) 0.000 4.132 ( 0.000 0.000 0.000) 0.000 4.503 ( 0.000 0.000 0.000) 0.000 12.770 ( 0.000 0.000 0.000) 0.000 12.770 ( 0.000 0.000 0.000) 0.000 12.925 ( 0.000 0.000 0.000) 0.000 13.389 ( 0.000 0.000 0.000) 0.000 13.389 ( 0.000 0.000 0.000) 0.000 13.514 ( 0.000 0.000 0.000) 0.000 24.075 ( 0.000 0.000 0.000) 0.000 24.075 ( 0.000 0.000 0.000) 0.000 24.898 ( 0.000 0.000 0.000) 0.000 24.898 ( 0.000 0.000 0.000) 0.000 25.039 ( 0.000 0.000 0.000) 0.000 25.053 ( 0.000 0.000 0.000) 0.000 25.501 ( 0.000 0.000 0.000) 0.000 25.501 ( 0.000 0.000 0.000) 0.000 25.796 ( 0.000 0.000 0.000) 0.000 25.796 ( 0.000 0.000 0.000) 0.000 51.162 ( 0.000 0.000 0.000) 0.000 51.162 ( 0.000 0.000 0.000) 0.000 51.345 ( 0.000 0.000 0.000) 0.000 51.759 ( 0.000 0.000 0.000) 0.000 61.737 ( 0.000 0.000 0.000) 0.000 61.769 ( 0.000 0.000 0.000) 0.000 61.917 ( 0.000 0.000 0.000) 0.000 61.989 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/60) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.291 ( 14.680 0.000 0.000) 14.680 0.333 ( 16.220 0.000 0.000) 16.220 0.619 ( 29.960 0.000 0.000) 29.960 1.635 ( -1.856 0.000 0.000) 1.856 1.713 ( 7.042 0.000 0.000) 7.042 2.134 ( -6.173 0.000 0.000) 6.173 2.460 ( 5.148 0.000 0.000) 5.148 2.569 ( 12.170 0.000 0.000) 12.170 2.615 ( 1.143 0.000 0.000) 1.143 2.996 ( 2.441 0.000 0.000) 2.441 3.207 ( -2.519 0.000 0.000) 2.519 3.630 ( -2.320 0.000 0.000) 2.320 3.646 ( 1.411 0.000 0.000) 1.411 3.680 ( 2.378 0.000 0.000) 2.378 4.105 ( -2.677 0.000 0.000) 2.677 4.110 ( -1.755 0.000 0.000) 1.755 4.464 ( -3.675 0.000 0.000) 3.675 4.729 ( -2.862 0.000 0.000) 2.862 12.772 ( 0.220 0.000 0.000) 0.220 12.773 ( 0.259 0.000 0.000) 0.259 12.909 ( -1.461 0.000 0.000) 1.461 13.403 ( 1.331 0.000 0.000) 1.331 13.405 ( 1.490 0.000 0.000) 1.490 13.464 ( -4.798 0.000 0.000) 4.798 24.075 ( 0.075 0.000 0.000) 0.075 24.076 ( 0.106 0.000 0.000) 0.106 24.899 ( 0.093 0.000 0.000) 0.093 24.902 ( 0.076 0.000 0.000) 0.076 25.040 ( 0.020 0.000 0.000) 0.020 25.053 ( -0.029 0.000 0.000) 0.029 25.502 ( 0.129 0.000 0.000) 0.129 25.521 ( -0.018 0.000 0.000) 0.018 25.798 ( 0.175 0.000 0.000) 0.175 25.835 ( -0.058 0.000 0.000) 0.058 51.200 ( 3.734 0.000 0.000) 3.734 51.343 ( -0.178 0.000 0.000) 0.178 51.732 ( -2.685 0.000 0.000) 2.685 52.087 ( -2.964 0.000 0.000) 2.964 61.743 ( 0.526 0.000 0.000) 0.526 61.764 ( -0.497 0.000 0.000) 0.497 61.920 ( 0.301 0.000 0.000) 0.301 61.984 ( -0.480 0.000 0.000) 0.480 ======================= Grid point 2 (3/60) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.592 ( 15.329 0.000 0.000) 15.329 0.645 ( 14.759 0.000 0.000) 14.759 1.184 ( 25.519 0.000 0.000) 25.519 1.582 ( -3.122 0.000 0.000) 3.122 1.889 ( 9.490 0.000 0.000) 9.490 1.989 ( -8.498 0.000 0.000) 8.498 2.601 ( 8.400 0.000 0.000) 8.400 2.625 ( 1.579 0.000 0.000) 1.579 2.879 ( 16.124 0.000 0.000) 16.124 3.074 ( 5.431 0.000 0.000) 5.431 3.138 ( -4.175 0.000 0.000) 4.175 3.563 ( -4.189 0.000 0.000) 4.189 3.685 ( 2.410 0.000 0.000) 2.410 3.733 ( 2.442 0.000 0.000) 2.442 4.024 ( -5.413 0.000 0.000) 5.413 4.059 ( -3.304 0.000 0.000) 3.304 4.369 ( -5.215 0.000 0.000) 5.215 4.645 ( -5.368 0.000 0.000) 5.368 12.778 ( 0.339 0.000 0.000) 0.339 12.779 ( 0.368 0.000 0.000) 0.368 12.875 ( -1.559 0.000 0.000) 1.559 13.332 ( -7.996 0.000 0.000) 7.996 13.439 ( 2.109 0.000 0.000) 2.109 13.444 ( 2.247 0.000 0.000) 2.247 24.077 ( 0.124 0.000 0.000) 0.124 24.078 ( 0.151 0.000 0.000) 0.151 24.902 ( 0.136 0.000 0.000) 0.136 24.904 ( 0.105 0.000 0.000) 0.105 25.040 ( 0.059 0.000 0.000) 0.059 25.052 ( -0.068 0.000 0.000) 0.068 25.505 ( 0.205 0.000 0.000) 0.205 25.520 ( -0.043 0.000 0.000) 0.043 25.803 ( 0.309 0.000 0.000) 0.309 25.833 ( -0.127 0.000 0.000) 0.127 51.304 ( 6.279 0.000 0.000) 6.279 51.341 ( 0.144 0.000 0.000) 0.144 51.657 ( -4.521 0.000 0.000) 4.521 52.003 ( -5.256 0.000 0.000) 5.256 61.753 ( -0.494 0.000 0.000) 0.494 61.755 ( 0.610 0.000 0.000) 0.610 61.928 ( 0.450 0.000 0.000) 0.450 61.972 ( -0.608 0.000 0.000) 0.608 ======================= Grid point 3 (4/60) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.906 ( 15.791 0.000 0.000) 15.791 0.921 ( 12.629 0.000 0.000) 12.629 1.456 ( -3.652 0.000 0.000) 3.652 1.680 ( 17.661 0.000 0.000) 17.661 1.786 ( -11.713 0.000 0.000) 11.713 2.056 ( 6.212 0.000 0.000) 6.212 2.677 ( 3.562 0.000 0.000) 3.562 2.776 ( 8.193 0.000 0.000) 8.193 3.052 ( -3.728 0.000 0.000) 3.728 3.171 ( 10.807 0.000 0.000) 10.807 3.217 ( 8.876 0.000 0.000) 8.876 3.482 ( -2.257 0.000 0.000) 2.257 3.735 ( 2.062 0.000 0.000) 2.062 3.759 ( -0.332 0.000 0.000) 0.332 3.887 ( -7.979 0.000 0.000) 7.979 3.981 ( -4.304 0.000 0.000) 4.304 4.284 ( -2.475 0.000 0.000) 2.475 4.520 ( -6.826 0.000 0.000) 6.826 12.785 ( 0.308 0.000 0.000) 0.308 12.786 ( 0.291 0.000 0.000) 0.291 12.859 ( 0.282 0.000 0.000) 0.282 13.160 ( -8.648 0.000 0.000) 8.648 13.481 ( 1.962 0.000 0.000) 1.962 13.487 ( 1.900 0.000 0.000) 1.900 24.080 ( 0.126 0.000 0.000) 0.126 24.081 ( 0.114 0.000 0.000) 0.114 24.904 ( 0.119 0.000 0.000) 0.119 24.906 ( 0.075 0.000 0.000) 0.075 25.042 ( 0.109 0.000 0.000) 0.109 25.050 ( -0.112 0.000 0.000) 0.112 25.510 ( 0.214 0.000 0.000) 0.214 25.519 ( -0.080 0.000 0.000) 0.080 25.810 ( 0.373 0.000 0.000) 0.373 25.829 ( -0.212 0.000 0.000) 0.212 51.353 ( 1.189 0.000 0.000) 1.189 51.443 ( 7.361 0.000 0.000) 7.361 51.559 ( -5.030 0.000 0.000) 5.030 51.882 ( -6.616 0.000 0.000) 6.616 61.748 ( 0.027 0.000 0.000) 0.027 61.764 ( 0.203 0.000 0.000) 0.203 61.937 ( 0.419 0.000 0.000) 0.419 61.961 ( -0.500 0.000 0.000) 0.500 ======================= Grid point 4 (5/60) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.151 ( 10.198 0.000 0.000) 10.198 1.222 ( 15.548 0.000 0.000) 15.548 1.331 ( -7.740 0.000 0.000) 7.740 1.523 ( -14.229 0.000 0.000) 14.229 1.982 ( 10.977 0.000 0.000) 10.977 2.108 ( -1.576 0.000 0.000) 1.576 2.763 ( 4.766 0.000 0.000) 4.766 2.848 ( -2.350 0.000 0.000) 2.350 3.064 ( 6.071 0.000 0.000) 6.071 3.203 ( -5.685 0.000 0.000) 5.685 3.425 ( 11.425 0.000 0.000) 11.425 3.565 ( 8.331 0.000 0.000) 8.331 3.655 ( -10.630 0.000 0.000) 10.630 3.707 ( -4.988 0.000 0.000) 4.988 3.821 ( 2.515 0.000 0.000) 2.515 3.893 ( -4.228 0.000 0.000) 4.228 4.288 ( 2.840 0.000 0.000) 2.840 4.384 ( -6.252 0.000 0.000) 6.252 12.790 ( 0.143 0.000 0.000) 0.143 12.790 ( 0.088 0.000 0.000) 0.088 12.896 ( 3.527 0.000 0.000) 3.527 13.001 ( -6.821 0.000 0.000) 6.821 13.511 ( 0.892 0.000 0.000) 0.892 13.514 ( 0.640 0.000 0.000) 0.640 24.082 ( 0.071 0.000 0.000) 0.071 24.083 ( 0.023 0.000 0.000) 0.023 24.906 ( 0.062 0.000 0.000) 0.062 24.907 ( 0.010 0.000 0.000) 0.010 25.045 ( 0.144 0.000 0.000) 0.144 25.048 ( -0.144 0.000 0.000) 0.144 25.514 ( 0.178 0.000 0.000) 0.178 25.517 ( -0.127 0.000 0.000) 0.127 25.817 ( 0.364 0.000 0.000) 0.364 25.824 ( -0.300 0.000 0.000) 0.300 51.392 ( 2.755 0.000 0.000) 2.755 51.464 ( -4.270 0.000 0.000) 4.270 51.593 ( 7.511 0.000 0.000) 7.511 51.742 ( -7.257 0.000 0.000) 7.257 61.753 ( 0.463 0.000 0.000) 0.463 61.762 ( -0.329 0.000 0.000) 0.329 61.945 ( 0.350 0.000 0.000) 0.350 61.952 ( -0.378 0.000 0.000) 0.378 ======================= Grid point 10 (6/60) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.410 ( 10.272 10.272 0.000) 14.527 0.472 ( 11.805 11.805 0.000) 16.695 0.870 ( 20.539 20.539 0.000) 29.046 1.691 ( 1.645 1.645 0.000) 2.327 1.716 ( 3.720 3.720 0.000) 5.260 2.089 ( -4.154 -4.154 0.000) 5.875 2.481 ( 3.256 3.256 0.000) 4.604 2.612 ( 0.199 0.199 0.000) 0.281 2.712 ( 11.594 11.594 0.000) 16.396 2.888 ( -3.423 -3.423 0.000) 4.842 3.185 ( -2.043 -2.043 0.000) 2.889 3.593 ( -2.936 -2.936 0.000) 4.153 3.701 ( 2.739 2.739 0.000) 3.873 3.719 ( 3.042 3.042 0.000) 4.301 3.987 ( -6.964 -6.964 0.000) 9.849 4.188 ( 2.822 2.822 0.000) 3.990 4.428 ( -3.359 -3.359 0.000) 4.750 4.755 ( -0.057 -0.057 0.000) 0.081 12.775 ( 0.221 0.221 0.000) 0.313 12.775 ( 0.243 0.243 0.000) 0.344 12.884 ( -2.075 -2.075 0.000) 2.934 13.412 ( -5.029 -5.029 0.000) 7.112 13.418 ( 1.414 1.414 0.000) 1.999 13.419 ( 1.449 1.449 0.000) 2.050 24.076 ( 0.069 0.069 0.000) 0.097 24.077 ( 0.107 0.107 0.000) 0.152 24.896 ( -0.075 -0.075 0.000) 0.106 24.907 ( 0.256 0.256 0.000) 0.363 25.040 ( 0.027 0.027 0.000) 0.038 25.053 ( -0.020 -0.020 0.000) 0.028 25.502 ( 0.061 0.061 0.000) 0.086 25.521 ( -0.013 -0.013 0.000) 0.019 25.798 ( 0.108 0.108 0.000) 0.153 25.836 ( 0.044 0.044 0.000) 0.062 51.196 ( 1.512 1.512 0.000) 2.138 51.340 ( -0.245 -0.245 0.000) 0.347 51.705 ( -2.596 -2.596 0.000) 3.672 52.052 ( -3.297 -3.297 0.000) 4.663 61.747 ( 0.391 0.391 0.000) 0.553 61.787 ( 0.706 0.706 0.000) 0.999 61.923 ( 0.283 0.283 0.000) 0.400 61.983 ( -0.171 -0.171 0.000) 0.242 ======================= Grid point 11 (7/60) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.656 ( 13.630 6.123 0.000) 14.942 0.736 ( 13.546 8.286 0.000) 15.879 1.311 ( 21.246 11.517 0.000) 24.166 1.655 ( -2.493 6.650 0.000) 7.101 1.882 ( 9.577 -0.457 0.000) 9.588 1.972 ( -7.535 -1.794 0.000) 7.746 2.573 ( 4.310 -1.273 0.000) 4.494 2.647 ( 4.550 1.590 0.000) 4.820 2.903 ( 4.059 -11.284 0.000) 11.992 2.961 ( 9.886 5.238 0.000) 11.188 3.151 ( 0.900 2.951 0.000) 3.085 3.519 ( -4.310 -3.721 0.000) 5.694 3.749 ( 2.366 3.604 0.000) 4.312 3.783 ( 2.874 4.128 0.000) 5.030 3.831 ( -8.476 -10.855 0.000) 13.772 4.206 ( -1.776 5.128 0.000) 5.427 4.353 ( -2.930 -0.338 0.000) 2.949 4.709 ( -4.102 4.448 0.000) 6.050 12.780 ( 0.331 0.216 0.000) 0.395 12.782 ( 0.356 0.213 0.000) 0.415 12.837 ( -2.255 -3.440 0.000) 4.114 13.274 ( -8.329 -5.592 0.000) 10.033 13.455 ( 2.138 1.546 0.000) 2.639 13.459 ( 2.280 1.422 0.000) 2.687 24.078 ( 0.124 0.062 0.000) 0.139 24.080 ( 0.144 0.102 0.000) 0.176 24.896 ( 0.108 -0.182 0.000) 0.212 24.911 ( 0.132 0.377 0.000) 0.400 25.041 ( 0.069 0.045 0.000) 0.083 25.052 ( -0.053 0.004 0.000) 0.053 25.504 ( 0.168 -0.056 0.000) 0.177 25.520 ( -0.072 -0.033 0.000) 0.079 25.803 ( 0.308 0.029 0.000) 0.309 25.835 ( -0.124 0.172 0.000) 0.212 51.270 ( 5.431 -2.058 0.000) 5.808 51.336 ( 0.016 -0.441 0.000) 0.441 51.633 ( -4.361 -2.348 0.000) 4.953 51.961 ( -5.609 -3.990 0.000) 6.883 61.756 ( 0.437 0.247 0.000) 0.502 61.785 ( -0.592 1.984 0.000) 2.071 61.931 ( 0.417 0.234 0.000) 0.478 61.976 ( -0.489 0.336 0.000) 0.593 ======================= Grid point 12 (8/60) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.945 ( 14.871 3.839 0.000) 15.359 0.997 ( 12.184 6.935 0.000) 14.019 1.517 ( -3.417 5.519 0.000) 6.491 1.763 ( 15.255 7.881 0.000) 17.170 1.785 ( -11.039 -0.156 0.000) 11.041 2.055 ( 6.724 0.072 0.000) 6.725 2.643 ( 3.690 -2.820 0.000) 4.644 2.788 ( 7.616 1.135 0.000) 7.700 2.986 ( -2.803 -4.399 0.000) 5.216 3.030 ( 8.256 -13.997 0.000) 16.251 3.280 ( 3.576 6.804 0.000) 7.686 3.464 ( 2.818 -0.031 0.000) 2.818 3.647 ( -9.735 -13.426 0.000) 16.584 3.804 ( 3.099 2.917 0.000) 4.256 3.817 ( 0.121 5.091 0.000) 5.093 4.113 ( -6.430 2.362 0.000) 6.850 4.338 ( 1.022 6.843 0.000) 6.919 4.604 ( -5.968 7.055 0.000) 9.240 12.787 ( 0.300 0.202 0.000) 0.362 12.788 ( 0.284 0.193 0.000) 0.343 12.808 ( -0.353 -4.831 0.000) 4.844 13.096 ( -8.883 -6.156 0.000) 10.808 13.498 ( 1.975 1.593 0.000) 2.537 13.503 ( 1.940 1.490 0.000) 2.446 24.081 ( 0.129 0.062 0.000) 0.143 24.082 ( 0.105 0.089 0.000) 0.138 24.900 ( 0.228 -0.146 0.000) 0.270 24.912 ( -0.038 0.337 0.000) 0.339 25.043 ( 0.117 0.062 0.000) 0.132 25.051 ( -0.098 0.033 0.000) 0.103 25.508 ( 0.195 -0.127 0.000) 0.233 25.518 ( -0.114 -0.087 0.000) 0.143 25.810 ( 0.399 0.030 0.000) 0.400 25.832 ( -0.245 0.176 0.000) 0.301 51.345 ( 1.012 -0.746 0.000) 1.257 51.398 ( 6.969 -3.793 0.000) 7.934 51.538 ( -4.826 -1.984 0.000) 5.218 51.834 ( -6.861 -4.574 0.000) 8.246 61.762 ( 0.130 0.515 0.000) 0.531 61.774 ( -0.342 1.412 0.000) 1.452 61.939 ( 0.395 0.172 0.000) 0.431 61.965 ( -0.554 0.395 0.000) 0.680 ======================= Grid point 13 (9/60) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.220 ( 9.976 6.326 0.000) 11.813 1.246 ( 14.900 2.348 0.000) 15.084 1.397 ( -7.570 5.944 0.000) 9.625 1.535 ( -13.644 1.125 0.000) 13.690 2.024 ( 9.312 4.131 0.000) 10.188 2.122 ( -0.508 1.548 0.000) 1.629 2.731 ( 4.950 -2.940 0.000) 5.757 2.829 ( -3.941 -2.049 0.000) 4.442 3.031 ( 7.772 -2.343 0.000) 8.117 3.196 ( -7.727 -1.149 0.000) 7.812 3.223 ( 10.605 -14.953 0.000) 18.331 3.441 ( -10.751 -14.927 0.000) 18.395 3.633 ( 9.255 6.584 0.000) 11.358 3.775 ( -4.576 6.058 0.000) 7.592 3.877 ( 4.361 2.593 0.000) 5.074 3.983 ( -6.077 2.231 0.000) 6.474 4.385 ( 3.699 9.226 0.000) 9.940 4.483 ( -5.771 8.736 0.000) 10.470 12.792 ( 0.138 0.190 0.000) 0.235 12.792 ( 0.087 0.186 0.000) 0.206 12.834 ( 3.144 -5.887 0.000) 6.674 12.935 ( -6.779 -6.336 0.000) 9.279 13.528 ( 0.882 1.597 0.000) 1.824 13.530 ( 0.672 1.557 0.000) 1.696 24.083 ( 0.076 0.068 0.000) 0.102 24.083 ( 0.015 0.077 0.000) 0.078 24.905 ( 0.260 -0.001 0.000) 0.260 24.910 ( -0.190 0.187 0.000) 0.266 25.045 ( 0.144 0.068 0.000) 0.159 25.048 ( -0.135 0.057 0.000) 0.147 25.512 ( 0.181 -0.153 0.000) 0.237 25.515 ( -0.150 -0.136 0.000) 0.203 25.818 ( 0.404 0.071 0.000) 0.410 25.826 ( -0.344 0.128 0.000) 0.367 51.381 ( 2.546 -1.132 0.000) 2.786 51.447 ( -4.050 -1.561 0.000) 4.341 51.543 ( 7.359 -4.589 0.000) 8.673 51.691 ( -7.312 -4.813 0.000) 8.753 61.764 ( 0.202 0.754 0.000) 0.780 61.769 ( -0.253 0.728 0.000) 0.770 61.947 ( 0.371 0.157 0.000) 0.403 61.955 ( -0.458 0.247 0.000) 0.520 ======================= Grid point 20 (10/60) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.825 ( 10.297 10.297 0.000) 14.562 0.941 ( 11.312 11.312 0.000) 15.998 1.569 ( 11.200 11.200 0.000) 15.840 1.795 ( 5.806 5.806 0.000) 8.211 1.909 ( -4.791 -4.791 0.000) 6.776 1.913 ( 5.783 5.783 0.000) 8.179 2.559 ( 0.031 0.031 0.000) 0.044 2.708 ( 4.752 4.752 0.000) 6.720 2.754 ( -2.818 -2.818 0.000) 3.986 2.973 ( -3.072 -3.072 0.000) 4.344 3.325 ( 12.433 12.433 0.000) 17.583 3.428 ( -5.042 -5.042 0.000) 7.131 3.607 ( -11.314 -11.314 0.000) 16.000 3.801 ( 1.830 1.830 0.000) 2.588 3.872 ( 4.188 4.188 0.000) 5.922 4.192 ( -4.745 -4.745 0.000) 6.711 4.417 ( 5.119 5.119 0.000) 7.239 4.765 ( 0.708 0.708 0.000) 1.001 12.755 ( -4.275 -4.275 0.000) 6.046 12.786 ( 0.319 0.319 0.000) 0.450 12.787 ( 0.323 0.323 0.000) 0.457 13.121 ( -9.118 -9.118 0.000) 12.894 13.495 ( 2.282 2.282 0.000) 3.228 13.497 ( 2.290 2.290 0.000) 3.239 24.080 ( 0.120 0.120 0.000) 0.169 24.082 ( 0.131 0.131 0.000) 0.186 24.895 ( 0.080 0.080 0.000) 0.113 24.917 ( 0.164 0.164 0.000) 0.232 25.042 ( 0.093 0.093 0.000) 0.132 25.052 ( -0.014 -0.014 0.000) 0.020 25.504 ( 0.032 0.032 0.000) 0.045 25.518 ( -0.124 -0.124 0.000) 0.175 25.805 ( 0.251 0.251 0.000) 0.354 25.837 ( -0.028 -0.028 0.000) 0.039 51.262 ( 1.502 1.502 0.000) 2.124 51.327 ( -0.356 -0.356 0.000) 0.504 51.568 ( -3.911 -3.911 0.000) 5.531 51.853 ( -6.438 -6.438 0.000) 9.104 61.762 ( 0.312 0.312 0.000) 0.441 61.806 ( 0.139 0.139 0.000) 0.196 61.937 ( 0.332 0.332 0.000) 0.469 61.980 ( -0.068 -0.068 0.000) 0.096 ======================= Grid point 21 (11/60) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.057 ( 12.487 7.168 0.000) 14.398 1.168 ( 10.930 9.373 0.000) 14.399 1.637 ( -2.947 5.125 0.000) 5.911 1.773 ( -8.686 -1.281 0.000) 8.780 1.970 ( 10.710 11.740 0.000) 15.891 2.074 ( 7.796 2.491 0.000) 8.184 2.583 ( 2.420 -2.832 0.000) 3.725 2.781 ( 5.023 -9.411 0.000) 10.668 2.824 ( 5.045 2.362 0.000) 5.570 2.892 ( -3.108 -4.901 0.000) 5.803 3.305 ( -6.684 -3.292 0.000) 7.451 3.378 ( -11.414 -12.923 0.000) 17.242 3.590 ( 12.386 10.934 0.000) 16.521 3.836 ( 1.989 0.526 0.000) 2.058 3.933 ( 1.504 5.810 0.000) 6.002 4.078 ( -5.953 -4.037 0.000) 7.193 4.513 ( 4.278 8.768 0.000) 9.756 4.742 ( -2.667 5.599 0.000) 6.201 12.685 ( -2.224 -6.747 0.000) 7.104 12.792 ( 0.284 0.303 0.000) 0.416 12.793 ( 0.266 0.295 0.000) 0.397 12.930 ( -9.367 -9.818 0.000) 13.570 13.540 ( 2.022 2.422 0.000) 3.155 13.543 ( 2.023 2.319 0.000) 3.078 24.082 ( 0.128 0.114 0.000) 0.172 24.084 ( 0.092 0.119 0.000) 0.150 24.899 ( 0.283 0.075 0.000) 0.293 24.917 ( -0.102 0.162 0.000) 0.192 25.044 ( 0.130 0.112 0.000) 0.171 25.051 ( -0.058 0.036 0.000) 0.068 25.506 ( 0.106 -0.115 0.000) 0.156 25.515 ( -0.175 -0.186 0.000) 0.255 25.812 ( 0.389 0.192 0.000) 0.434 25.834 ( -0.227 0.063 0.000) 0.236 51.325 ( 4.554 -2.710 0.000) 5.299 51.327 ( 0.499 -0.935 0.000) 1.060 51.484 ( -4.247 -3.246 0.000) 5.345 51.713 ( -7.285 -7.036 0.000) 10.128 61.768 ( 0.285 0.203 0.000) 0.349 61.799 ( -0.670 0.648 0.000) 0.932 61.943 ( 0.320 0.227 0.000) 0.392 61.972 ( -0.614 0.181 0.000) 0.640 ======================= Grid point 22 (12/60) ======================= q-point: ( 0.44 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.315 ( 12.957 4.466 0.000) 13.705 1.371 ( 9.149 7.857 0.000) 12.060 1.533 ( -6.823 6.535 0.000) 9.447 1.566 ( -11.692 1.812 0.000) 11.832 2.141 ( 5.476 7.117 0.000) 8.980 2.177 ( 1.876 4.246 0.000) 4.642 2.656 ( 4.675 -4.306 0.000) 6.356 2.761 ( -5.595 -4.528 0.000) 7.197 2.935 ( 9.721 -12.619 0.000) 15.929 2.998 ( 8.007 -0.752 0.000) 8.042 3.150 ( -11.248 -13.366 0.000) 17.469 3.158 ( -7.772 -2.379 0.000) 8.128 3.802 ( 8.386 9.437 0.000) 12.624 3.887 ( 3.173 -1.061 0.000) 3.345 3.919 ( -3.151 7.590 0.000) 8.218 3.967 ( -4.834 -2.645 0.000) 5.510 4.593 ( 3.910 10.028 0.000) 10.763 4.673 ( -3.911 8.861 0.000) 9.685 12.680 ( 1.951 -8.772 0.000) 8.986 12.766 ( -6.500 -9.823 0.000) 11.779 12.797 ( 0.128 0.290 0.000) 0.317 12.797 ( 0.086 0.285 0.000) 0.297 13.570 ( 0.862 2.447 0.000) 2.595 13.572 ( 0.741 2.401 0.000) 2.512 24.085 ( 0.080 0.111 0.000) 0.136 24.085 ( 0.007 0.111 0.000) 0.112 24.906 ( 0.368 0.095 0.000) 0.380 24.913 ( -0.304 0.130 0.000) 0.331 25.047 ( 0.136 0.110 0.000) 0.175 25.050 ( -0.107 0.082 0.000) 0.135 25.508 ( 0.153 -0.206 0.000) 0.256 25.512 ( -0.179 -0.225 0.000) 0.288 25.820 ( 0.419 0.150 0.000) 0.445 25.828 ( -0.360 0.115 0.000) 0.378 51.351 ( 1.943 -1.663 0.000) 2.558 51.405 ( -3.422 -2.463 0.000) 4.216 51.435 ( 6.157 -5.484 0.000) 8.245 51.568 ( -7.025 -6.833 0.000) 9.800 61.774 ( 0.415 0.279 0.000) 0.500 61.785 ( -0.648 0.533 0.000) 0.840 61.950 ( 0.379 0.158 0.000) 0.410 61.960 ( -0.581 0.161 0.000) 0.603 ======================= Grid point 30 (13/60) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.225 ( 9.309 9.309 0.000) 13.164 1.354 ( 8.773 8.773 0.000) 12.407 1.685 ( -0.522 -0.522 0.000) 0.738 1.721 ( -4.252 -4.252 0.000) 6.013 2.158 ( 6.171 6.171 0.000) 8.728 2.202 ( 9.409 9.409 0.000) 13.307 2.546 ( -0.436 -0.436 0.000) 0.616 2.670 ( -1.439 -1.439 0.000) 2.035 2.774 ( -5.746 -5.746 0.000) 8.126 2.900 ( 4.242 4.242 0.000) 5.999 3.132 ( -11.575 -11.575 0.000) 16.369 3.216 ( -5.072 -5.072 0.000) 7.173 3.813 ( 10.326 10.326 0.000) 14.603 3.841 ( 0.285 0.285 0.000) 0.403 3.986 ( -4.616 -4.616 0.000) 6.528 4.030 ( 3.410 3.410 0.000) 4.822 4.664 ( 6.139 6.139 0.000) 8.682 4.814 ( 1.570 1.570 0.000) 2.221 12.563 ( -4.822 -4.822 0.000) 6.819 12.728 ( -9.568 -9.568 0.000) 13.532 12.798 ( 0.269 0.269 0.000) 0.380 12.799 ( 0.250 0.250 0.000) 0.354 13.588 ( 2.109 2.109 0.000) 2.983 13.589 ( 2.079 2.079 0.000) 2.940 24.085 ( 0.120 0.120 0.000) 0.169 24.086 ( 0.086 0.086 0.000) 0.122 24.903 ( 0.244 0.244 0.000) 0.346 24.918 ( -0.082 -0.082 0.000) 0.116 25.047 ( 0.131 0.131 0.000) 0.185 25.052 ( -0.000 -0.000 0.000) 0.000 25.504 ( -0.032 -0.032 0.000) 0.045 25.511 ( -0.219 -0.219 0.000) 0.309 25.817 ( 0.306 0.306 0.000) 0.433 25.834 ( -0.122 -0.122 0.000) 0.173 51.303 ( 0.511 0.511 0.000) 0.722 51.313 ( -0.294 -0.294 0.000) 0.415 51.416 ( -3.381 -3.381 0.000) 4.782 51.567 ( -7.146 -7.146 0.000) 10.106 61.771 ( 0.145 0.145 0.000) 0.205 61.800 ( -0.436 -0.436 0.000) 0.616 61.948 ( 0.211 0.211 0.000) 0.299 61.970 ( -0.414 -0.414 0.000) 0.586 ======================= Grid point 31 (14/60) ======================= q-point: ( 0.44 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.419 ( 9.659 5.596 0.000) 11.163 1.513 ( 6.987 5.980 0.000) 9.197 1.598 ( -7.810 1.061 0.000) 7.882 1.630 ( -4.520 2.883 0.000) 5.361 2.273 ( 4.597 6.349 0.000) 7.838 2.315 ( 1.237 8.367 0.000) 8.458 2.573 ( 3.057 -3.495 0.000) 4.643 2.660 ( -5.308 -5.208 0.000) 7.436 2.730 ( 7.002 -7.835 0.000) 10.508 2.912 ( -10.321 -10.352 0.000) 14.618 2.998 ( 5.312 0.688 0.000) 5.356 3.108 ( -5.526 -2.497 0.000) 6.064 3.857 ( 1.490 -1.477 0.000) 2.098 3.905 ( -3.277 -3.108 0.000) 4.516 3.983 ( 6.215 7.912 0.000) 10.061 4.056 ( -1.069 5.580 0.000) 5.682 4.761 ( 3.650 6.452 0.000) 7.413 4.813 ( -1.450 4.883 0.000) 5.094 12.511 ( 0.047 -7.289 0.000) 7.290 12.570 ( -5.696 -8.952 0.000) 10.611 12.802 ( 0.117 0.255 0.000) 0.281 12.803 ( 0.086 0.247 0.000) 0.262 13.619 ( 0.857 2.151 0.000) 2.316 13.619 ( 0.802 2.126 0.000) 2.272 24.087 ( 0.071 0.105 0.000) 0.127 24.087 ( 0.010 0.092 0.000) 0.092 24.908 ( 0.317 0.135 0.000) 0.344 24.915 ( -0.263 0.009 0.000) 0.263 25.049 ( 0.110 0.108 0.000) 0.154 25.051 ( -0.058 0.060 0.000) 0.084 25.504 ( 0.074 -0.153 0.000) 0.170 25.507 ( -0.171 -0.217 0.000) 0.276 25.824 ( 0.326 0.175 0.000) 0.370 25.830 ( -0.261 0.023 0.000) 0.263 51.320 ( 1.021 -1.279 0.000) 1.637 51.343 ( 3.437 -3.277 0.000) 4.749 51.355 ( -2.472 -2.349 0.000) 3.410 51.436 ( -5.703 -5.878 0.000) 8.190 61.776 ( 0.396 -0.093 0.000) 0.407 61.787 ( -0.698 -0.270 0.000) 0.748 61.952 ( 0.280 0.077 0.000) 0.291 61.960 ( -0.465 -0.124 0.000) 0.481 ======================= Grid point 40 (15/60) ======================= q-point: ( 0.44 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.526 ( 4.727 4.727 0.000) 6.684 1.594 ( -1.751 -1.751 0.000) 2.476 1.608 ( 3.425 3.425 0.000) 4.844 1.650 ( -0.711 -0.711 0.000) 1.005 2.400 ( 5.733 5.733 0.000) 8.108 2.452 ( 3.023 3.023 0.000) 4.276 2.532 ( -0.190 -0.190 0.000) 0.268 2.568 ( -3.526 -3.526 0.000) 4.987 2.630 ( -0.575 -0.575 0.000) 0.813 2.728 ( -7.949 -7.949 0.000) 11.241 3.022 ( 1.608 1.608 0.000) 2.274 3.061 ( -2.197 -2.197 0.000) 3.107 3.839 ( -0.163 -0.163 0.000) 0.230 3.855 ( -1.720 -1.720 0.000) 2.432 4.103 ( 3.760 3.760 0.000) 5.318 4.128 ( 1.293 1.293 0.000) 1.829 4.852 ( 2.655 2.655 0.000) 3.755 4.870 ( 0.898 0.898 0.000) 1.270 12.412 ( -2.174 -2.174 0.000) 3.075 12.433 ( -4.214 -4.214 0.000) 5.960 12.806 ( 0.105 0.105 0.000) 0.148 12.806 ( 0.093 0.093 0.000) 0.132 13.650 ( 0.856 0.856 0.000) 1.211 13.650 ( 0.837 0.837 0.000) 1.183 24.088 ( 0.051 0.051 0.000) 0.072 24.089 ( 0.027 0.027 0.000) 0.039 24.911 ( 0.135 0.135 0.000) 0.191 24.914 ( -0.091 -0.091 0.000) 0.129 25.051 ( 0.064 0.064 0.000) 0.090 25.052 ( 0.003 0.003 0.000) 0.004 25.503 ( -0.027 -0.027 0.000) 0.039 25.503 ( -0.117 -0.117 0.000) 0.165 25.827 ( 0.144 0.144 0.000) 0.203 25.829 ( -0.073 -0.073 0.000) 0.103 51.305 ( -0.111 -0.111 0.000) 0.157 51.310 ( -0.006 -0.006 0.000) 0.009 51.317 ( -1.322 -1.322 0.000) 1.870 51.343 ( -3.247 -3.247 0.000) 4.593 61.774 ( 0.033 0.033 0.000) 0.047 61.779 ( -0.417 -0.417 0.000) 0.590 61.954 ( 0.088 0.088 0.000) 0.125 61.956 ( -0.169 -0.169 0.000) 0.238 ======================= Grid point 81 (16/60) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.302 ( -0.000 -0.000 14.497) 14.497 0.302 ( 0.000 0.000 14.497) 14.497 0.573 ( 0.000 0.000 26.764) 26.764 1.506 ( 0.000 0.000 -10.994) 10.994 1.506 ( -0.000 -0.000 -10.994) 10.994 2.147 ( -0.000 -0.000 -7.056) 7.056 2.516 ( 0.000 0.000 8.752) 8.752 2.516 ( 0.000 0.000 8.752) 8.752 2.655 ( 0.000 0.000 3.797) 3.797 2.965 ( 0.000 0.000 -0.735) 0.735 3.540 ( 0.000 0.000 -5.090) 5.090 3.540 ( 0.000 0.000 -5.090) 5.090 3.738 ( 0.000 0.000 4.452) 4.452 3.738 ( 0.000 0.000 4.452) 4.452 4.110 ( 0.000 0.000 -2.038) 2.038 4.110 ( -0.000 -0.000 -2.038) 2.038 4.358 ( 0.000 0.000 0.670) 0.670 4.489 ( 0.000 0.000 -1.302) 1.302 12.773 ( 0.000 0.000 0.279) 0.279 12.773 ( -0.000 -0.000 0.279) 0.279 12.962 ( 0.000 0.000 3.502) 3.502 13.387 ( -0.000 -0.000 -0.206) 0.206 13.387 ( -0.000 0.000 -0.206) 0.206 13.473 ( 0.000 0.000 -3.834) 3.834 24.077 ( 0.000 0.000 0.224) 0.224 24.077 ( 0.000 0.000 0.224) 0.224 24.899 ( 0.000 0.000 0.056) 0.056 24.899 ( 0.000 0.000 0.056) 0.056 25.045 ( -0.000 -0.000 0.474) 0.474 25.101 ( 0.000 0.000 -0.342) 0.342 25.501 ( -0.000 -0.000 0.068) 0.068 25.501 ( 0.000 0.000 0.068) 0.068 25.797 ( 0.000 0.000 0.066) 0.066 25.797 ( -0.000 -0.000 0.066) 0.066 51.159 ( 0.000 0.000 -0.229) 0.229 51.159 ( -0.000 -0.000 -0.229) 0.229 51.887 ( -0.000 -0.000 11.671) 11.671 53.108 ( 0.000 0.000 -5.999) 5.999 61.738 ( 0.000 0.000 0.151) 0.151 61.766 ( -0.000 -0.000 -0.251) 0.251 61.921 ( 0.000 0.000 0.339) 0.339 61.983 ( -0.000 -0.000 -0.556) 0.556 ======================= Grid point 82 (17/60) ======================= q-point: ( 0.11 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.433 ( 9.411 0.000 11.248) 14.666 0.443 ( 11.538 0.000 9.309) 14.825 0.833 ( 22.089 0.000 17.417) 28.130 1.506 ( -0.250 0.000 -10.451) 10.454 1.579 ( 6.411 0.000 -11.033) 12.760 2.110 ( -2.784 0.000 -3.815) 4.723 2.565 ( 4.003 0.000 8.182) 9.109 2.635 ( 7.194 0.000 5.538) 9.079 2.661 ( 4.131 0.000 4.582) 6.169 2.952 ( 0.536 0.000 -1.318) 1.423 3.474 ( -6.149 0.000 10.249) 11.952 3.542 ( -0.035 0.000 -4.742) 4.742 3.688 ( 0.784 0.000 2.230) 2.364 3.729 ( -0.713 0.000 4.288) 4.347 4.087 ( -2.340 0.000 -1.709) 2.898 4.089 ( -1.826 0.000 -1.963) 2.681 4.445 ( -4.150 0.000 -1.750) 4.504 4.500 ( 5.199 0.000 -11.779) 12.875 12.774 ( 0.039 0.000 0.168) 0.173 12.776 ( 0.227 0.000 0.248) 0.337 12.941 ( -1.838 0.000 3.093) 3.598 13.376 ( -2.407 0.000 -2.920) 3.784 13.409 ( 2.002 0.000 0.406) 2.043 13.455 ( -0.376 0.000 -0.636) 0.739 24.078 ( 0.105 0.000 0.235) 0.258 24.078 ( 0.103 0.000 0.236) 0.258 24.900 ( 0.083 0.000 0.047) 0.095 24.901 ( 0.145 0.000 -0.016) 0.146 25.044 ( -0.034 0.000 0.421) 0.422 25.076 ( -1.310 0.000 0.861) 1.568 25.503 ( 0.115 0.000 0.057) 0.129 25.511 ( 0.467 0.000 -0.433) 0.637 25.799 ( 0.167 0.000 0.061) 0.178 25.814 ( 0.881 0.000 -0.874) 1.241 51.142 ( -1.608 0.000 -5.575) 5.802 51.150 ( -0.902 0.000 -3.524) 3.637 51.892 ( 0.541 0.000 13.655) 13.666 52.722 ( -21.715 0.000 21.129) 30.298 61.726 ( -0.312 0.000 -0.601) 0.677 61.761 ( -0.488 0.000 -0.259) 0.552 61.907 ( -0.355 0.000 -0.201) 0.408 61.978 ( -0.447 0.000 -0.546) 0.706 ======================= Grid point 83 (18/60) ======================= q-point: ( 0.22 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.649 ( 11.965 0.000 5.786) 13.291 0.696 ( 12.789 0.000 4.721) 13.632 1.307 ( 22.171 0.000 10.345) 24.466 1.494 ( -0.145 0.000 -7.422) 7.423 1.697 ( 2.954 0.000 -12.561) 12.903 2.075 ( 0.520 0.000 2.383) 2.439 2.661 ( 1.337 0.000 3.241) 3.506 2.664 ( 5.940 0.000 5.284) 7.950 2.922 ( 14.956 0.000 3.939) 15.466 3.008 ( 4.592 0.000 -1.542) 4.844 3.347 ( -5.916 0.000 12.596) 13.916 3.526 ( -1.816 0.000 -2.774) 3.316 3.722 ( 0.425 0.000 2.898) 2.929 3.736 ( 2.721 0.000 0.111) 2.723 4.012 ( -5.205 0.000 -1.170) 5.335 4.037 ( -3.284 0.000 -1.995) 3.843 4.338 ( -5.799 0.000 -2.735) 6.412 4.516 ( -2.437 0.000 -10.182) 10.470 12.774 ( -0.064 0.000 -0.211) 0.220 12.781 ( 0.299 0.000 0.152) 0.335 12.900 ( -1.959 0.000 2.201) 2.947 13.270 ( -7.216 0.000 -4.659) 8.589 13.460 ( 2.908 0.000 1.771) 3.405 13.483 ( 2.385 0.000 2.439) 3.411 24.081 ( 0.132 0.000 0.271) 0.302 24.081 ( 0.161 0.000 0.246) 0.294 24.902 ( 0.119 0.000 0.023) 0.121 24.904 ( 0.116 0.000 -0.019) 0.118 25.044 ( -0.017 0.000 0.294) 0.295 25.059 ( -0.483 0.000 0.461) 0.668 25.506 ( 0.179 0.000 0.023) 0.181 25.516 ( 0.094 0.000 -0.281) 0.296 25.803 ( 0.288 0.000 0.039) 0.290 25.824 ( 0.208 0.000 -0.639) 0.672 51.100 ( -2.404 0.000 -12.386) 12.617 51.121 ( -1.978 0.000 -10.973) 11.150 51.912 ( 1.473 0.000 17.659) 17.720 52.410 ( -10.966 0.000 22.803) 25.303 61.733 ( 0.835 0.000 -1.536) 1.748 61.751 ( -0.420 0.000 -0.201) 0.465 61.911 ( 0.578 0.000 -0.846) 1.025 61.968 ( -0.506 0.000 -0.438) 0.669 ======================= Grid point 84 (19/60) ======================= q-point: ( 0.33 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.906 ( 13.364 0.000 0.710) 13.383 0.940 ( 11.268 0.000 1.822) 11.415 1.411 ( -3.731 0.000 -4.366) 5.743 1.645 ( -7.353 0.000 -10.629) 12.924 1.765 ( 18.385 0.000 7.711) 19.936 2.140 ( 4.273 0.000 5.117) 6.666 2.709 ( 3.450 0.000 2.838) 4.467 2.796 ( 6.554 0.000 1.660) 6.761 3.091 ( 1.575 0.000 2.904) 3.304 3.191 ( 9.591 0.000 1.651) 9.732 3.280 ( 1.711 0.000 5.933) 6.175 3.484 ( -0.659 0.000 0.423) 0.783 3.748 ( 1.743 0.000 1.105) 2.064 3.768 ( 0.048 0.000 0.685) 0.687 3.873 ( -8.499 0.000 -1.326) 8.602 3.961 ( -4.172 0.000 -1.848) 4.563 4.243 ( -2.923 0.000 -3.596) 4.634 4.432 ( -5.411 0.000 -7.670) 9.386 12.772 ( 0.023 0.000 -0.816) 0.816 12.786 ( 0.151 0.000 -0.043) 0.157 12.875 ( -0.330 0.000 1.267) 1.310 13.113 ( -7.839 0.000 -3.783) 8.704 13.517 ( 2.613 0.000 3.059) 4.023 13.532 ( 2.209 0.000 3.454) 4.100 24.083 ( 0.128 0.000 0.286) 0.313 24.084 ( 0.124 0.000 0.264) 0.292 24.904 ( 0.102 0.000 -0.008) 0.103 24.905 ( 0.069 0.000 -0.027) 0.074 25.044 ( 0.044 0.000 0.160) 0.166 25.052 ( -0.242 0.000 0.148) 0.284 25.509 ( 0.183 0.000 -0.027) 0.185 25.517 ( -0.035 0.000 -0.177) 0.180 25.810 ( 0.335 0.000 -0.013) 0.335 25.825 ( -0.074 0.000 -0.371) 0.378 51.054 ( -1.968 0.000 -17.434) 17.545 51.076 ( -2.319 0.000 -17.731) 17.882 51.952 ( 2.582 0.000 20.294) 20.458 52.233 ( -7.276 0.000 20.848) 22.081 61.747 ( 0.096 0.000 -0.043) 0.106 61.750 ( 0.660 0.000 -1.081) 1.267 61.926 ( 0.792 0.000 -0.710) 1.063 61.959 ( -0.399 0.000 -0.229) 0.460 ======================= Grid point 85 (20/60) ======================= q-point: ( 0.44 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.143 ( 8.736 0.000 -0.747) 8.768 1.173 ( 12.159 0.000 -3.865) 12.758 1.313 ( -5.168 0.000 -1.743) 5.454 1.446 ( -11.637 0.000 -6.365) 13.264 2.060 ( 10.447 0.000 6.698) 12.409 2.178 ( -1.487 0.000 5.695) 5.886 2.795 ( 4.732 0.000 2.692) 5.444 2.869 ( -0.994 0.000 1.553) 1.844 3.109 ( 3.655 0.000 4.305) 5.647 3.218 ( -4.893 0.000 1.339) 5.073 3.423 ( 10.177 0.000 -0.178) 10.178 3.566 ( 4.695 0.000 0.210) 4.700 3.671 ( -7.688 0.000 1.143) 7.772 3.725 ( -4.383 0.000 1.528) 4.642 3.807 ( 2.735 0.000 -1.066) 2.935 3.877 ( -4.009 0.000 -1.409) 4.250 4.237 ( 2.224 0.000 -4.590) 5.101 4.318 ( -5.400 0.000 -5.932) 8.022 12.778 ( 0.478 0.000 -1.003) 1.111 12.786 ( -0.215 0.000 -0.452) 0.501 12.893 ( 2.300 0.000 -0.141) 2.305 12.973 ( -5.719 0.000 -2.175) 6.119 13.557 ( 1.208 0.000 3.860) 4.045 13.562 ( 0.707 0.000 3.979) 4.041 24.085 ( 0.069 0.000 0.288) 0.296 24.086 ( 0.030 0.000 0.280) 0.281 24.906 ( 0.054 0.000 -0.032) 0.063 24.906 ( 0.007 0.000 -0.037) 0.038 25.045 ( 0.112 0.000 0.066) 0.130 25.048 ( -0.167 0.000 0.047) 0.173 25.513 ( 0.151 0.000 -0.080) 0.170 25.515 ( -0.102 0.000 -0.125) 0.161 25.816 ( 0.309 0.000 -0.095) 0.323 25.822 ( -0.221 0.000 -0.209) 0.304 51.028 ( -0.458 0.000 -20.607) 20.612 51.037 ( -1.324 0.000 -20.999) 21.041 52.016 ( 3.811 0.000 20.747) 21.094 52.107 ( -5.327 0.000 20.426) 21.109 61.753 ( 0.345 0.000 -0.036) 0.347 61.757 ( 0.020 0.000 -0.408) 0.409 61.940 ( 0.625 0.000 -0.307) 0.697 61.951 ( -0.420 0.000 -0.115) 0.435 ======================= Grid point 91 (21/60) ======================= q-point: ( 0.11 0.11 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.522 ( 7.928 7.928 9.027) 14.394 0.572 ( 10.232 10.232 8.684) 16.875 1.016 ( 16.639 16.639 12.919) 26.844 1.555 ( 1.800 1.800 -10.844) 11.139 1.601 ( 4.474 4.474 -9.743) 11.617 2.085 ( -2.166 -2.166 -2.209) 3.777 2.568 ( 2.295 2.295 7.123) 7.827 2.651 ( -0.083 -0.083 3.425) 3.427 2.789 ( 11.319 11.319 6.521) 17.285 2.892 ( -2.862 -2.862 0.256) 4.055 3.394 ( -5.415 -5.415 13.628) 15.632 3.535 ( -1.295 -1.295 -4.445) 4.808 3.723 ( 3.104 3.104 0.581) 4.428 3.739 ( 0.480 0.480 2.575) 2.663 3.976 ( -6.432 -6.432 -1.037) 9.156 4.163 ( 2.497 2.497 -2.441) 4.293 4.406 ( -3.593 -3.593 -1.971) 5.450 4.565 ( 3.424 3.424 -12.768) 13.656 12.774 ( 0.028 0.028 0.047) 0.062 12.778 ( 0.223 0.223 0.242) 0.398 12.916 ( -2.285 -2.285 2.857) 4.314 13.345 ( -3.865 -3.865 -4.152) 6.864 13.426 ( 1.732 1.732 0.465) 2.493 13.456 ( 0.860 0.860 1.416) 1.867 24.079 ( 0.069 0.069 0.225) 0.245 24.080 ( 0.121 0.121 0.264) 0.315 24.896 ( -0.088 -0.088 0.032) 0.128 24.906 ( 0.286 0.286 -0.020) 0.405 25.044 ( -0.017 -0.017 0.377) 0.378 25.067 ( -0.594 -0.594 0.757) 1.131 25.503 ( 0.051 0.051 0.048) 0.087 25.515 ( 0.199 0.199 -0.368) 0.463 25.799 ( 0.093 0.093 0.038) 0.137 25.822 ( 0.485 0.485 -0.839) 1.084 51.105 ( -1.920 -1.920 -11.743) 12.053 51.190 ( 1.383 1.383 -0.501) 2.019 51.826 ( -4.499 -4.499 12.834) 14.324 52.579 ( -10.296 -10.296 24.473) 28.477 61.725 ( 0.319 0.319 -1.446) 1.515 61.774 ( 0.517 0.517 -0.778) 1.067 61.907 ( 0.066 0.066 -0.557) 0.565 61.977 ( -0.167 -0.167 -0.558) 0.606 ======================= Grid point 92 (22/60) ======================= q-point: ( 0.22 0.11 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.716 ( 10.964 6.253 5.608) 13.812 0.800 ( 11.853 8.994 5.660) 15.920 1.397 ( 17.357 8.198 6.859) 20.385 1.561 ( 1.674 5.865 -7.084) 9.348 1.720 ( 3.795 2.869 -10.677) 11.688 2.053 ( 0.313 -2.146 2.551) 3.348 2.631 ( 2.486 -1.352 4.795) 5.568 2.675 ( 3.782 0.341 2.566) 4.583 2.891 ( 3.501 -6.143 0.631) 7.099 3.055 ( 12.988 7.981 6.092) 16.417 3.286 ( -4.803 -3.166 11.554) 12.907 3.490 ( -2.969 -3.382 -2.481) 5.139 3.750 ( 0.758 1.158 -0.096) 1.388 3.792 ( 3.217 4.527 0.629) 5.589 3.832 ( -7.685 -9.464 0.260) 12.194 4.169 ( -2.649 3.659 -3.595) 5.773 4.329 ( -2.824 0.472 -2.063) 3.529 4.582 ( -1.607 4.913 -10.383) 11.599 12.773 ( -0.254 -0.195 -0.339) 0.466 12.783 ( 0.291 0.218 0.163) 0.399 12.865 ( -2.381 -3.164 2.183) 4.522 13.223 ( -7.709 -4.782 -4.102) 9.956 13.473 ( 2.779 1.342 1.405) 3.391 13.493 ( 2.406 1.119 2.570) 3.694 24.081 ( 0.136 0.044 0.236) 0.276 24.083 ( 0.144 0.119 0.283) 0.338 24.897 ( 0.092 -0.190 0.005) 0.211 24.911 ( 0.140 0.375 -0.012) 0.400 25.044 ( 0.006 0.022 0.272) 0.273 25.058 ( -0.332 -0.116 0.380) 0.518 25.505 ( 0.147 -0.055 0.022) 0.159 25.517 ( 0.020 0.031 -0.225) 0.228 25.803 ( 0.287 0.008 0.008) 0.288 25.828 ( 0.119 0.283 -0.561) 0.640 51.066 ( -1.891 -1.734 -16.736) 16.932 51.182 ( -2.115 4.114 -4.956) 6.779 51.781 ( 0.485 -10.388 13.709) 17.207 52.384 ( -9.103 -3.305 23.925) 25.811 61.738 ( 0.839 0.448 -1.500) 1.777 61.774 ( -0.347 1.643 -0.788) 1.854 61.913 ( 0.588 0.232 -0.918) 1.115 61.971 ( -0.379 0.265 -0.451) 0.646 ======================= Grid point 93 (23/60) ======================= q-point: ( 0.33 0.11 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.952 ( 12.163 4.707 1.482) 13.126 1.033 ( 11.174 8.048 2.770) 14.046 1.463 ( -3.538 4.274 -5.044) 7.499 1.680 ( -6.861 3.760 -8.172) 11.314 1.824 ( 16.258 5.725 5.710) 18.158 2.121 ( 4.894 -1.684 4.351) 6.762 2.682 ( 3.288 -2.430 3.236) 5.214 2.785 ( 5.947 -1.200 0.028) 6.067 2.994 ( 5.107 -6.670 2.011) 8.638 3.158 ( -0.912 -8.378 9.692) 12.844 3.296 ( 1.020 5.096 1.197) 5.333 3.470 ( 4.861 0.931 1.075) 5.065 3.661 ( -8.604 -12.275 0.907) 15.018 3.782 ( 1.882 1.869 -1.530) 3.062 3.835 ( 0.643 5.293 1.203) 5.466 4.063 ( -6.681 1.052 -4.688) 8.229 4.311 ( 0.526 7.386 -2.387) 7.780 4.517 ( -4.446 7.108 -7.673) 11.365 12.764 ( -0.341 -1.292 -1.035) 1.690 12.788 ( 0.119 0.185 -0.050) 0.225 12.835 ( -0.496 -3.257 1.531) 3.633 13.058 ( -8.148 -5.427 -3.146) 10.283 13.528 ( 2.512 1.097 2.504) 3.713 13.541 ( 2.157 0.965 3.143) 3.932 24.084 ( 0.139 0.043 0.256) 0.294 24.085 ( 0.103 0.098 0.284) 0.318 24.900 ( 0.215 -0.150 -0.021) 0.264 24.912 ( -0.045 0.335 -0.021) 0.339 25.044 ( 0.063 0.063 0.159) 0.183 25.052 ( -0.198 0.027 0.146) 0.247 25.508 ( 0.170 -0.115 -0.019) 0.206 25.516 ( -0.079 -0.054 -0.145) 0.173 25.809 ( 0.367 0.013 -0.037) 0.369 25.828 ( -0.128 0.210 -0.337) 0.417 51.034 ( -1.093 -0.920 -19.633) 19.685 51.121 ( -3.459 3.490 -12.620) 13.543 51.832 ( 4.055 -10.188 16.799) 20.061 52.210 ( -8.162 -3.106 21.969) 23.642 61.753 ( 0.560 0.341 -0.802) 1.035 61.768 ( -0.165 1.556 -0.467) 1.633 61.928 ( 0.769 0.196 -0.730) 1.078 61.962 ( -0.448 0.330 -0.257) 0.613 ======================= Grid point 94 (24/60) ======================= q-point: ( 0.44 0.11 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.184 ( 10.094 3.829 -2.151) 11.008 1.248 ( 9.754 6.928 -0.908) 11.998 1.366 ( -5.130 4.489 -2.367) 7.216 1.493 ( -10.856 4.831 -3.671) 12.436 2.083 ( 8.978 2.375 5.230) 10.658 2.177 ( -0.457 -0.029 4.543) 4.566 2.765 ( 4.749 -2.770 2.803) 6.171 2.845 ( -1.682 -2.441 0.984) 3.124 3.064 ( 5.051 -3.431 3.593) 7.084 3.199 ( -6.200 -2.707 0.621) 6.793 3.260 ( 8.149 -11.844 3.076) 14.702 3.455 ( -9.659 -12.529 1.200) 15.866 3.663 ( 8.489 6.177 2.683) 10.836 3.792 ( -3.584 5.755 1.219) 6.889 3.846 ( 3.004 1.732 -2.599) 4.334 3.935 ( -5.628 0.948 -4.434) 7.227 4.343 ( 2.796 9.555 -3.718) 10.627 4.421 ( -4.666 8.901 -5.537) 11.474 12.770 ( 0.891 -1.354 -1.527) 2.227 12.786 ( -0.422 -0.083 -0.651) 0.780 12.844 ( 1.631 -4.025 0.647) 4.391 12.915 ( -5.593 -5.522 -1.494) 8.000 13.567 ( 1.147 0.934 3.237) 3.559 13.571 ( 0.706 0.883 3.429) 3.610 24.086 ( 0.082 0.054 0.271) 0.289 24.087 ( 0.012 0.073 0.280) 0.290 24.905 ( 0.256 -0.003 -0.036) 0.258 24.909 ( -0.195 0.186 -0.035) 0.272 25.046 ( 0.118 0.086 0.082) 0.167 25.049 ( -0.153 0.078 0.067) 0.185 25.511 ( 0.157 -0.133 -0.062) 0.216 25.514 ( -0.128 -0.111 -0.101) 0.197 25.817 ( 0.358 0.065 -0.104) 0.378 25.823 ( -0.276 0.138 -0.198) 0.367 51.028 ( 0.587 0.360 -20.206) 20.218 51.059 ( -2.465 1.885 -17.968) 18.234 51.931 ( 5.661 -7.685 18.898) 21.172 52.058 ( -6.971 -5.071 20.337) 22.089 61.761 ( 0.322 0.553 -0.279) 0.698 61.766 ( -0.137 0.900 -0.225) 0.937 61.942 ( 0.630 0.153 -0.325) 0.726 61.953 ( -0.486 0.206 -0.149) 0.549 ======================= Grid point 101 (25/60) ======================= q-point: ( 0.22 0.22 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.879 ( 9.487 9.487 4.695) 14.215 1.006 ( 10.802 10.802 5.946) 16.393 1.544 ( 3.234 3.234 -5.152) 6.888 1.715 ( 10.705 10.705 -0.314) 15.143 1.832 ( 6.531 6.531 -7.225) 11.726 2.003 ( -1.476 -1.476 4.321) 4.799 2.610 ( -0.551 -0.551 3.793) 3.872 2.689 ( 0.992 0.992 0.361) 1.449 2.821 ( 0.773 0.773 4.298) 4.435 3.112 ( -3.797 -3.797 11.843) 13.003 3.370 ( 11.441 11.441 4.207) 16.718 3.402 ( -5.026 -5.026 -2.092) 7.410 3.620 ( -10.061 -10.061 0.810) 14.251 3.780 ( 0.593 0.593 -1.714) 1.908 3.887 ( 4.468 4.468 1.301) 6.451 4.136 ( -5.126 -5.126 -5.144) 8.889 4.396 ( 4.741 4.741 -1.854) 6.957 4.657 ( 1.921 1.921 -9.320) 9.708 12.748 ( -2.957 -2.957 -0.121) 4.184 12.789 ( 0.304 0.304 0.167) 0.461 12.806 ( -1.433 -1.433 1.363) 2.442 13.085 ( -8.443 -8.443 -3.035) 12.320 13.512 ( 2.367 2.367 1.240) 3.570 13.527 ( 2.124 2.124 2.558) 3.945 24.082 ( 0.119 0.119 0.225) 0.281 24.085 ( 0.129 0.129 0.294) 0.346 24.895 ( 0.069 0.069 -0.013) 0.098 24.917 ( 0.163 0.163 -0.017) 0.231 25.045 ( 0.061 0.061 0.217) 0.234 25.055 ( -0.109 -0.109 0.238) 0.283 25.504 ( 0.027 0.027 0.020) 0.043 25.517 ( -0.077 -0.077 -0.142) 0.179 25.805 ( 0.231 0.231 -0.026) 0.328 25.832 ( 0.082 0.082 -0.413) 0.429 51.036 ( -1.151 -1.151 -19.022) 19.091 51.252 ( 1.470 1.470 -0.843) 2.244 51.601 ( -5.295 -5.295 8.073) 11.011 52.271 ( -7.591 -7.591 23.769) 26.081 61.749 ( 0.595 0.595 -1.049) 1.345 61.795 ( 0.361 0.361 -1.018) 1.139 61.921 ( 0.546 0.546 -0.959) 1.231 61.974 ( -0.038 -0.038 -0.460) 0.463 ======================= Grid point 102 (26/60) ======================= q-point: ( 0.33 0.22 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.084 ( 10.555 8.010 2.561) 13.495 1.219 ( 10.278 9.653 4.402) 14.772 1.539 ( -2.647 2.613 -6.870) 7.812 1.794 ( -6.292 6.468 -0.706) 9.051 1.978 ( 11.069 8.334 0.515) 13.865 2.089 ( 7.341 -0.161 2.167) 7.656 2.625 ( 2.173 -2.940 2.959) 4.704 2.730 ( 3.247 -4.131 -1.012) 5.350 2.903 ( 6.245 -0.907 4.013) 7.479 3.010 ( -4.996 -6.621 10.496) 13.378 3.276 ( -7.216 -5.429 -1.505) 9.155 3.418 ( -9.726 -10.113 2.657) 14.281 3.625 ( 12.027 10.826 3.300) 16.515 3.796 ( 1.177 -0.193 -3.670) 3.859 3.953 ( 1.545 5.709 1.505) 6.103 4.017 ( -5.944 -4.015 -5.414) 8.987 4.483 ( 3.728 8.367 -2.692) 9.547 4.658 ( -1.475 5.979 -7.393) 9.622 12.683 ( -2.535 -6.180 -0.055) 6.680 12.792 ( -0.253 0.025 -0.227) 0.341 12.799 ( 0.153 -0.378 0.426) 0.589 12.908 ( -8.409 -8.823 -1.710) 12.307 13.560 ( 2.217 1.949 1.558) 3.338 13.570 ( 1.933 1.786 2.406) 3.566 24.085 ( 0.135 0.104 0.232) 0.288 24.088 ( 0.082 0.112 0.284) 0.316 24.899 ( 0.276 0.070 -0.030) 0.286 24.917 ( -0.108 0.160 -0.025) 0.194 25.046 ( 0.104 0.116 0.161) 0.224 25.053 ( -0.099 0.035 0.146) 0.180 25.506 ( 0.094 -0.101 0.005) 0.138 25.514 ( -0.148 -0.152 -0.085) 0.229 25.811 ( 0.365 0.178 -0.063) 0.411 25.831 ( -0.152 0.106 -0.277) 0.333 51.025 ( 0.181 0.100 -18.973) 18.974 51.209 ( -4.687 5.094 -5.723) 8.982 51.608 ( 4.824 -10.946 10.484) 15.906 52.097 ( -9.279 -7.857 21.632) 24.815 61.760 ( 0.509 0.352 -0.585) 0.851 61.793 ( -0.415 0.718 -0.562) 1.002 61.934 ( 0.640 0.372 -0.680) 1.005 61.968 ( -0.494 0.150 -0.327) 0.611 ======================= Grid point 103 (27/60) ======================= q-point: ( 0.44 0.22 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.288 ( 9.294 6.298 -1.006) 11.271 1.408 ( 5.288 7.808 -0.039) 9.431 1.463 ( -1.483 5.035 -1.181) 5.380 1.625 ( -9.546 7.107 1.815) 12.039 2.153 ( 5.589 4.111 1.161) 7.035 2.191 ( 1.869 2.194 1.466) 3.233 2.693 ( 4.293 -4.132 2.735) 6.556 2.769 ( -1.668 -4.955 0.039) 5.228 2.971 ( 3.870 -7.393 4.981) 9.718 3.055 ( 7.952 -4.664 4.233) 10.144 3.116 ( -8.319 -7.405 0.037) 11.137 3.229 ( -9.012 -7.827 3.784) 12.522 3.822 ( 5.196 4.056 -1.560) 6.774 3.841 ( 5.102 3.810 -1.004) 6.446 3.904 ( -4.166 -2.188 -5.294) 7.083 3.948 ( -2.959 7.001 2.130) 7.894 4.550 ( 3.113 9.760 -3.897) 10.961 4.611 ( -2.903 8.842 -5.507) 10.814 12.668 ( 1.388 -7.936 -0.891) 8.105 12.739 ( -5.116 -7.585 -2.007) 9.367 12.803 ( 0.218 -0.257 0.481) 0.588 12.810 ( -0.844 -1.442 0.791) 1.849 13.594 ( 0.998 1.677 1.940) 2.752 13.597 ( 0.665 1.616 2.214) 2.820 24.087 ( 0.090 0.097 0.247) 0.280 24.088 ( -0.004 0.100 0.266) 0.284 24.906 ( 0.367 0.094 -0.038) 0.381 24.913 ( -0.308 0.130 -0.035) 0.336 25.049 ( 0.124 0.138 0.124) 0.223 25.051 ( -0.114 0.113 0.115) 0.197 25.508 ( 0.137 -0.179 -0.020) 0.226 25.511 ( -0.161 -0.193 -0.049) 0.256 25.819 ( 0.386 0.148 -0.111) 0.428 25.826 ( -0.312 0.128 -0.179) 0.382 51.048 ( 2.193 1.734 -16.679) 16.912 51.113 ( -4.243 3.571 -12.182) 13.385 51.741 ( 7.799 -10.438 14.924) 19.812 51.911 ( -8.989 -9.048 18.573) 22.531 61.771 ( 0.554 0.325 -0.286) 0.703 61.783 ( -0.603 0.537 -0.228) 0.839 61.946 ( 0.571 0.198 -0.323) 0.685 61.957 ( -0.569 0.143 -0.205) 0.621 ======================= Grid point 111 (28/60) ======================= q-point: ( 0.33 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.258 ( 8.992 8.992 2.819) 13.025 1.402 ( 8.452 8.452 4.485) 12.766 1.564 ( -0.043 -0.043 -5.808) 5.808 1.844 ( -2.876 -2.876 6.062) 7.300 2.097 ( 6.365 6.365 -5.355) 10.474 2.199 ( 7.585 7.585 -0.092) 10.727 2.585 ( -0.403 -0.403 1.952) 2.033 2.670 ( -1.091 -1.091 1.311) 2.024 2.884 ( -5.720 -5.720 9.862) 12.754 2.936 ( 3.397 3.397 2.803) 5.561 3.121 ( -9.226 -9.226 0.037) 13.048 3.253 ( -6.555 -6.555 2.705) 9.657 3.789 ( -0.216 -0.216 -4.908) 4.917 3.846 ( 10.062 10.062 3.028) 14.549 3.920 ( -4.570 -4.570 -6.113) 8.896 4.055 ( 3.483 3.483 2.293) 5.433 4.625 ( 5.678 5.678 -3.488) 8.754 4.740 ( 2.176 2.176 -6.559) 7.245 12.564 ( -4.895 -4.895 0.131) 6.924 12.708 ( -8.615 -8.615 -1.759) 12.310 12.801 ( 0.245 0.245 0.126) 0.369 12.806 ( -0.331 -0.331 0.635) 0.789 13.600 ( 1.864 1.864 0.970) 2.809 13.606 ( 1.675 1.675 1.599) 2.859 24.087 ( 0.119 0.119 0.222) 0.279 24.090 ( 0.073 0.073 0.266) 0.285 24.902 ( 0.242 0.242 -0.036) 0.344 24.918 ( -0.084 -0.084 -0.030) 0.123 25.049 ( 0.136 0.136 0.167) 0.255 25.054 ( 0.005 0.005 0.156) 0.156 25.504 ( -0.026 -0.026 0.023) 0.043 25.511 ( -0.193 -0.193 -0.033) 0.274 25.816 ( 0.292 0.292 -0.086) 0.422 25.831 ( -0.083 -0.083 -0.210) 0.241 51.043 ( 1.828 1.828 -15.869) 16.078 51.295 ( 0.648 0.648 -0.630) 1.112 51.442 ( -2.645 -2.645 5.553) 6.696 51.914 ( -9.918 -9.918 19.026) 23.637 61.766 ( 0.270 0.270 -0.355) 0.521 61.796 ( -0.324 -0.324 -0.358) 0.581 61.941 ( 0.393 0.393 -0.466) 0.725 61.966 ( -0.341 -0.341 -0.283) 0.559 ======================= Grid point 112 (29/60) ======================= q-point: ( 0.44 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.426 ( 7.123 7.092 0.943) 10.095 1.528 ( -2.507 4.264 -2.382) 5.490 1.569 ( 7.218 4.910 4.028) 9.614 1.727 ( -7.587 2.275 5.274) 9.516 2.228 ( 5.438 4.172 -3.672) 7.776 2.285 ( 0.363 5.628 -2.323) 6.100 2.616 ( 3.002 -3.028 2.144) 4.772 2.670 ( -0.938 -4.175 0.333) 4.292 2.819 ( 1.332 -6.566 9.006) 11.225 2.937 ( -8.506 -8.807 3.381) 12.702 3.023 ( 5.015 0.002 2.045) 5.416 3.132 ( -5.708 -3.289 1.979) 6.878 3.796 ( 1.136 -1.666 -5.744) 6.088 3.839 ( -3.137 -3.130 -6.212) 7.631 4.013 ( 6.052 7.788 2.823) 10.259 4.083 ( -0.953 5.563 2.544) 6.191 4.712 ( 3.097 6.209 -4.400) 8.216 4.752 ( -0.818 4.998 -5.465) 7.451 12.509 ( -0.213 -7.088 -0.221) 7.095 12.561 ( -5.303 -8.516 -0.816) 10.065 12.804 ( 0.129 0.183 0.163) 0.277 12.806 ( 0.013 0.117 0.279) 0.302 13.628 ( 0.821 1.614 0.801) 1.979 13.630 ( 0.614 1.546 1.019) 1.951 24.089 ( 0.077 0.097 0.227) 0.259 24.090 ( -0.002 0.079 0.244) 0.256 24.908 ( 0.317 0.136 -0.038) 0.347 24.914 ( -0.265 0.009 -0.035) 0.267 25.051 ( 0.112 0.133 0.172) 0.245 25.053 ( -0.055 0.087 0.168) 0.197 25.505 ( 0.069 -0.133 0.022) 0.152 25.507 ( -0.155 -0.191 0.004) 0.246 25.822 ( 0.307 0.174 -0.113) 0.371 25.828 ( -0.233 0.039 -0.154) 0.282 51.102 ( 4.037 3.679 -11.016) 12.296 51.204 ( -5.996 5.445 -5.119) 9.582 51.533 ( 8.014 -9.866 9.694) 15.985 51.714 ( -9.682 -10.157 14.885) 20.456 61.773 ( 0.464 -0.034 -0.202) 0.508 61.785 ( -0.667 -0.233 -0.184) 0.730 61.949 ( 0.384 0.139 -0.253) 0.480 61.957 ( -0.446 -0.095 -0.195) 0.496 ======================= Grid point 121 (30/60) ======================= q-point: ( 0.44 0.44 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.552 ( 4.665 4.665 2.160) 6.943 1.585 ( 1.113 1.113 0.240) 1.592 1.647 ( 3.313 3.313 3.643) 5.935 1.716 ( -2.830 -2.830 4.922) 6.344 2.316 ( 3.889 3.889 -5.712) 7.930 2.357 ( 0.562 0.562 -5.656) 5.711 2.592 ( 0.877 0.877 1.156) 1.696 2.621 ( -1.128 -1.128 -0.336) 1.630 2.727 ( -1.573 -1.573 11.505) 11.719 2.784 ( -6.122 -6.122 7.109) 11.203 3.039 ( 1.405 1.405 1.393) 2.427 3.077 ( -2.322 -2.322 1.341) 3.546 3.775 ( -0.291 -0.291 -6.077) 6.091 3.788 ( -1.679 -1.679 -6.239) 6.676 4.131 ( 3.683 3.683 2.668) 5.853 4.155 ( 1.304 1.304 2.575) 3.168 4.799 ( 2.443 2.443 -4.812) 5.924 4.812 ( 1.099 1.099 -5.185) 5.413 12.411 ( -2.196 -2.196 -0.099) 3.108 12.429 ( -4.024 -4.024 -0.293) 5.699 12.808 ( 0.093 0.093 0.119) 0.178 12.808 ( 0.067 0.067 0.151) 0.178 13.653 ( 0.680 0.680 0.200) 0.982 13.653 ( 0.610 0.610 0.279) 0.906 24.091 ( 0.050 0.050 0.219) 0.230 24.091 ( 0.020 0.020 0.225) 0.227 24.911 ( 0.136 0.136 -0.036) 0.196 24.913 ( -0.091 -0.091 -0.035) 0.134 25.054 ( 0.074 0.074 0.204) 0.229 25.054 ( 0.013 0.013 0.203) 0.204 25.503 ( -0.023 -0.023 0.044) 0.054 25.504 ( -0.105 -0.105 0.037) 0.153 25.826 ( 0.139 0.139 -0.118) 0.229 25.828 ( -0.062 -0.062 -0.131) 0.158 51.197 ( 5.824 5.824 -4.494) 9.383 51.308 ( 0.091 0.091 -0.145) 0.194 51.378 ( -0.692 -0.692 5.702) 5.785 51.517 ( -9.182 -9.182 9.770) 16.250 61.773 ( 0.065 0.065 -0.127) 0.157 61.778 ( -0.398 -0.398 -0.120) 0.575 61.952 ( 0.125 0.125 -0.178) 0.251 61.955 ( -0.160 -0.160 -0.159) 0.277 ======================= Grid point 162 (31/60) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.609 ( 0.000 0.000 14.719) 14.719 0.609 ( -0.000 -0.000 14.719) 14.719 1.110 ( 0.000 0.000 24.160) 24.160 1.233 ( 0.000 0.000 -14.235) 14.235 1.233 ( 0.000 0.000 -14.235) 14.235 1.927 ( 0.000 0.000 -13.846) 13.846 2.706 ( 0.000 0.000 8.076) 8.076 2.706 ( -0.000 -0.000 8.076) 8.076 2.756 ( 0.000 0.000 5.386) 5.386 2.934 ( 0.000 0.000 -2.369) 2.369 3.433 ( -0.000 -0.000 -4.734) 4.734 3.433 ( -0.000 -0.000 -4.734) 4.734 3.830 ( 0.000 -0.000 4.230) 4.230 3.830 ( 0.000 0.000 4.230) 4.230 4.052 ( -0.000 -0.000 -3.237) 3.237 4.052 ( 0.000 0.000 -3.237) 3.237 4.379 ( 0.000 0.000 1.325) 1.325 4.453 ( 0.000 0.000 -1.947) 1.947 12.780 ( 0.000 0.000 0.283) 0.283 12.780 ( 0.000 0.000 0.283) 0.283 13.066 ( 0.000 0.000 6.215) 6.215 13.361 ( 0.000 0.000 -6.546) 6.546 13.382 ( 0.000 0.000 -0.210) 0.210 13.382 ( 0.000 0.000 -0.210) 0.210 24.082 ( 0.000 0.000 0.224) 0.224 24.082 ( 0.000 0.000 0.224) 0.224 24.900 ( 0.000 0.000 0.056) 0.056 24.900 ( 0.000 0.000 0.056) 0.056 25.058 ( 0.000 0.000 0.767) 0.767 25.090 ( 0.000 0.000 -0.635) 0.635 25.503 ( 0.000 0.000 0.068) 0.068 25.503 ( -0.000 -0.000 0.068) 0.068 25.798 ( 0.000 0.000 0.066) 0.066 25.798 ( 0.000 0.000 0.066) 0.066 51.154 ( -0.000 -0.000 -0.229) 0.229 51.154 ( 0.000 0.000 -0.229) 0.229 52.211 ( 0.000 0.000 18.085) 18.085 52.915 ( 0.000 0.000 -12.408) 12.408 61.743 ( -0.000 -0.000 0.301) 0.301 61.759 ( 0.000 0.000 -0.400) 0.400 61.931 ( 0.000 0.000 0.660) 0.660 61.967 ( 0.000 0.000 -0.888) 0.888 ======================= Grid point 163 (32/60) ======================= q-point: ( 0.11 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.679 ( 6.435 0.000 12.628) 14.173 0.703 ( 6.897 0.000 13.901) 15.518 1.235 ( 9.218 0.000 6.778) 11.442 1.256 ( 5.334 0.000 -0.039) 5.334 1.308 ( 6.193 0.000 -14.127) 15.425 1.948 ( 2.423 0.000 -11.469) 11.722 2.744 ( 2.519 0.000 7.817) 8.213 2.746 ( -0.367 0.000 5.067) 5.080 2.802 ( 8.542 0.000 6.935) 11.003 2.924 ( 0.777 0.000 -1.663) 1.836 3.447 ( 1.289 0.000 -3.776) 3.990 3.498 ( 4.949 0.000 -3.950) 6.332 3.802 ( -2.918 0.000 5.997) 6.669 3.818 ( -1.123 0.000 4.137) 4.287 4.033 ( -1.867 0.000 -3.149) 3.661 4.036 ( -1.722 0.000 -2.948) 3.414 4.358 ( -1.731 0.000 -2.508) 3.047 4.399 ( -5.107 0.000 -2.418) 5.650 12.779 ( -0.091 0.000 0.280) 0.294 12.781 ( 0.130 0.000 0.222) 0.258 13.032 ( -3.025 0.000 5.374) 6.166 13.285 ( -5.189 0.000 -5.511) 7.569 13.418 ( 3.340 0.000 0.532) 3.382 13.443 ( 3.652 0.000 -0.576) 3.697 24.084 ( 0.125 0.000 0.231) 0.262 24.084 ( 0.125 0.000 0.231) 0.262 24.901 ( 0.065 0.000 0.050) 0.083 24.901 ( 0.096 0.000 0.028) 0.099 25.056 ( -0.183 0.000 0.667) 0.691 25.080 ( -0.814 0.000 -0.248) 0.851 25.504 ( 0.097 0.000 0.068) 0.119 25.506 ( 0.269 0.000 -0.099) 0.287 25.800 ( 0.165 0.000 0.077) 0.182 25.804 ( 0.455 0.000 -0.196) 0.496 51.078 ( -6.755 0.000 -1.550) 6.930 51.088 ( -6.088 0.000 -2.128) 6.450 52.238 ( 2.370 0.000 18.115) 18.269 52.839 ( -6.600 0.000 -5.504) 8.594 61.727 ( -1.192 0.000 0.511) 1.297 61.753 ( -0.552 0.000 -0.507) 0.749 61.916 ( -0.912 0.000 0.860) 1.253 61.961 ( -0.471 0.000 -0.991) 1.097 ======================= Grid point 164 (33/60) ======================= q-point: ( 0.22 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.833 ( 6.198 0.000 11.223) 12.821 0.836 ( 8.480 0.000 8.399) 11.935 1.280 ( 1.284 0.000 -10.587) 10.665 1.412 ( 2.736 0.000 -14.189) 14.450 1.589 ( 19.509 0.000 13.765) 23.876 2.044 ( 7.188 0.000 -5.384) 8.981 2.744 ( 0.598 0.000 4.147) 4.189 2.777 ( 1.522 0.000 4.289) 4.551 3.006 ( 6.545 0.000 1.167) 6.648 3.018 ( 11.698 0.000 4.050) 12.379 3.479 ( 1.753 0.000 -0.783) 1.920 3.552 ( -1.849 0.000 4.437) 4.807 3.745 ( -0.682 0.000 2.098) 2.206 3.791 ( -1.419 0.000 3.335) 3.624 3.971 ( -5.067 0.000 -2.766) 5.773 3.980 ( -3.234 0.000 -3.206) 4.554 4.272 ( -6.697 0.000 -3.062) 7.364 4.315 ( -2.609 0.000 -7.310) 7.762 12.774 ( -0.400 0.000 0.264) 0.480 12.784 ( 0.084 0.000 0.030) 0.089 12.962 ( -3.477 0.000 3.690) 5.070 13.162 ( -6.756 0.000 -5.384) 8.639 13.501 ( 4.494 0.000 1.860) 4.864 13.522 ( 4.151 0.000 1.174) 4.314 24.087 ( 0.165 0.000 0.258) 0.306 24.087 ( 0.181 0.000 0.245) 0.304 24.902 ( 0.086 0.000 0.031) 0.091 24.903 ( 0.096 0.000 -0.010) 0.096 25.052 ( -0.217 0.000 0.448) 0.498 25.065 ( -0.661 0.000 0.023) 0.662 25.506 ( 0.132 0.000 0.050) 0.141 25.511 ( 0.154 0.000 -0.204) 0.255 25.805 ( 0.253 0.000 0.079) 0.265 25.813 ( 0.330 0.000 -0.391) 0.512 50.919 ( -8.367 0.000 -5.312) 9.911 50.936 ( -8.367 0.000 -6.233) 10.434 52.289 ( 2.421 0.000 17.308) 17.476 52.690 ( -7.583 0.000 3.339) 8.285 61.716 ( 0.296 0.000 0.046) 0.300 61.743 ( -0.276 0.000 -0.550) 0.615 61.909 ( 0.200 0.000 0.570) 0.604 61.953 ( -0.296 0.000 -0.966) 1.010 ======================= Grid point 165 (34/60) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.964 ( 6.879 0.000 5.013) 8.512 1.000 ( 7.477 0.000 3.864) 8.416 1.290 ( -0.377 0.000 -6.485) 6.496 1.402 ( -3.288 0.000 -11.741) 12.192 1.962 ( 16.451 0.000 9.938) 19.219 2.204 ( 7.439 0.000 0.292) 7.445 2.780 ( 2.974 0.000 3.430) 4.540 2.831 ( 3.755 0.000 1.266) 3.963 3.150 ( 7.101 0.000 2.632) 7.574 3.219 ( 6.718 0.000 0.351) 6.727 3.441 ( -6.414 0.000 8.434) 10.596 3.520 ( 2.788 0.000 3.309) 4.327 3.769 ( 1.154 0.000 -1.121) 1.609 3.770 ( -0.935 0.000 0.118) 0.942 3.834 ( -7.605 0.000 -1.697) 7.792 3.910 ( -3.548 0.000 -2.795) 4.516 4.160 ( -3.962 0.000 -3.458) 5.259 4.248 ( -4.042 0.000 -8.403) 9.325 12.763 ( -0.639 0.000 0.025) 0.639 12.782 ( -0.285 0.000 -0.366) 0.463 12.908 ( -1.730 0.000 1.873) 2.549 13.028 ( -6.143 0.000 -3.967) 7.313 13.587 ( 3.767 0.000 2.984) 4.806 13.600 ( 3.345 0.000 2.554) 4.209 24.090 ( 0.143 0.000 0.284) 0.318 24.090 ( 0.145 0.000 0.262) 0.299 24.904 ( 0.066 0.000 -0.000) 0.066 24.905 ( 0.051 0.000 -0.033) 0.060 25.048 ( -0.122 0.000 0.236) 0.265 25.054 ( -0.371 0.000 0.020) 0.372 25.509 ( 0.117 0.000 -0.002) 0.117 25.513 ( 0.024 0.000 -0.184) 0.186 25.810 ( 0.253 0.000 0.029) 0.254 25.817 ( 0.098 0.000 -0.340) 0.354 50.766 ( -6.437 0.000 -9.493) 11.470 50.778 ( -6.827 0.000 -10.139) 12.224 52.332 ( 1.906 0.000 15.237) 15.356 52.548 ( -6.304 0.000 7.895) 10.103 61.733 ( 1.103 0.000 -0.311) 1.146 61.744 ( 0.338 0.000 -0.278) 0.437 61.920 ( 0.830 0.000 0.256) 0.868 61.950 ( -0.061 0.000 -0.629) 0.632 ======================= Grid point 166 (35/60) ======================= q-point: ( 0.44 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.100 ( 5.845 0.000 -2.355) 6.302 1.121 ( 3.941 0.000 -1.319) 4.156 1.268 ( -1.218 0.000 -2.144) 2.465 1.307 ( -5.122 0.000 -5.666) 7.638 2.218 ( 8.483 0.000 7.262) 11.167 2.295 ( 0.754 0.000 4.280) 4.346 2.856 ( 3.972 0.000 2.655) 4.778 2.895 ( 1.150 0.000 0.697) 1.345 3.232 ( 0.613 0.000 6.570) 6.598 3.259 ( -1.491 0.000 2.539) 2.945 3.417 ( 5.592 0.000 -0.259) 5.598 3.554 ( -3.927 0.000 -2.472) 4.640 3.696 ( 0.127 0.000 1.675) 1.680 3.754 ( -2.668 0.000 0.693) 2.757 3.799 ( 1.663 0.000 0.746) 1.823 3.847 ( -2.766 0.000 -1.048) 2.958 4.122 ( 0.238 0.000 -5.469) 5.474 4.165 ( -3.705 0.000 -7.653) 8.503 12.757 ( 0.244 0.000 -0.709) 0.750 12.771 ( -0.832 0.000 -0.925) 1.244 12.895 ( 0.469 0.000 0.353) 0.587 12.931 ( -3.291 0.000 -1.622) 3.669 13.642 ( 1.610 0.000 3.550) 3.898 13.647 ( 1.140 0.000 3.397) 3.583 24.092 ( 0.066 0.000 0.291) 0.298 24.092 ( 0.045 0.000 0.280) 0.284 24.905 ( 0.033 0.000 -0.030) 0.045 24.905 ( 0.004 0.000 -0.042) 0.042 25.047 ( 0.020 0.000 0.087) 0.089 25.049 ( -0.173 0.000 0.016) 0.174 25.511 ( 0.086 0.000 -0.070) 0.111 25.512 ( -0.047 0.000 -0.134) 0.141 25.814 ( 0.187 0.000 -0.076) 0.202 25.817 ( -0.072 0.000 -0.210) 0.222 50.675 ( -2.311 0.000 -12.126) 12.344 50.679 ( -2.705 0.000 -12.345) 12.638 52.374 ( 2.524 0.000 12.742) 12.989 52.441 ( -4.294 0.000 10.437) 11.286 61.750 ( 0.492 0.000 -0.159) 0.517 61.752 ( 0.262 0.000 -0.061) 0.269 61.937 ( 0.747 0.000 0.068) 0.750 61.947 ( -0.257 0.000 -0.201) 0.327 ======================= Grid point 172 (36/60) ======================= q-point: ( 0.11 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.744 ( 5.236 5.236 11.742) 13.882 0.799 ( 8.203 8.203 12.361) 16.952 1.294 ( 2.197 2.197 -12.877) 13.247 1.349 ( 10.734 10.734 16.855) 22.684 1.355 ( 5.640 5.640 -13.061) 15.304 1.961 ( 1.653 1.653 -9.574) 9.856 2.726 ( 0.874 0.874 6.784) 6.895 2.736 ( -1.236 -1.236 4.095) 4.452 2.892 ( -1.172 -1.172 -0.406) 1.706 2.951 ( 10.782 10.782 7.834) 17.143 3.435 ( -0.431 -0.431 -4.535) 4.576 3.555 ( 3.242 3.242 0.485) 4.610 3.789 ( -2.098 -2.098 1.958) 3.555 3.790 ( -1.337 -1.337 6.590) 6.856 3.949 ( -4.852 -4.852 -1.337) 6.991 4.087 ( 1.203 1.203 -4.651) 4.952 4.353 ( -3.129 -3.129 -3.448) 5.610 4.367 ( -0.267 -0.267 -4.568) 4.584 12.778 ( -0.110 -0.110 0.225) 0.273 12.784 ( 0.182 0.182 0.239) 0.351 12.996 ( -3.296 -3.296 4.541) 6.508 13.244 ( -4.186 -4.186 -5.258) 7.918 13.435 ( 2.329 2.329 0.348) 3.312 13.478 ( 2.741 2.741 0.662) 3.933 24.084 ( 0.069 0.069 0.225) 0.245 24.086 ( 0.152 0.152 0.248) 0.329 24.897 ( -0.112 -0.112 0.032) 0.162 24.907 ( 0.270 0.270 0.022) 0.382 25.054 ( -0.140 -0.140 0.585) 0.618 25.074 ( -0.548 -0.548 -0.079) 0.779 25.504 ( 0.032 0.032 0.048) 0.066 25.510 ( 0.202 0.202 -0.140) 0.319 25.800 ( 0.063 0.063 0.038) 0.097 25.810 ( 0.427 0.427 -0.278) 0.665 50.930 ( -7.584 -7.584 -5.276) 11.953 51.178 ( 1.125 1.125 -0.501) 1.669 52.139 ( -6.673 -6.673 14.930) 17.663 52.826 ( -2.268 -2.268 1.503) 3.542 61.713 ( -0.606 -0.606 0.277) 0.901 61.759 ( 0.134 0.134 -0.698) 0.723 61.909 ( -0.409 -0.409 0.644) 0.865 61.960 ( -0.108 -0.108 -0.941) 0.953 ======================= Grid point 173 (37/60) ======================= q-point: ( 0.22 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.872 ( 7.074 4.729 8.630) 12.119 0.964 ( 7.741 10.018 9.866) 16.051 1.324 ( 0.987 2.994 -10.465) 10.930 1.473 ( 4.072 6.506 -12.499) 14.667 1.644 ( 17.145 5.569 11.476) 21.370 2.035 ( 6.013 -0.648 -4.353) 7.451 2.714 ( -0.258 -2.893 2.370) 3.749 2.761 ( 1.965 -0.668 4.973) 5.388 2.920 ( 4.484 -3.227 1.613) 5.756 3.190 ( 11.401 11.434 6.023) 17.234 3.434 ( 0.704 -3.261 -1.854) 3.817 3.539 ( -5.356 -2.619 10.289) 11.892 3.741 ( -2.596 -4.414 -0.518) 5.147 3.798 ( 2.398 4.554 0.059) 5.147 3.844 ( -5.243 -5.981 0.693) 7.984 4.057 ( -4.671 0.345 -6.811) 8.266 4.281 ( -2.563 1.879 -2.230) 3.882 4.365 ( -0.670 4.075 -8.310) 9.280 12.773 ( -0.495 -0.232 0.255) 0.603 12.787 ( 0.076 0.271 0.097) 0.298 12.919 ( -3.778 -3.939 2.884) 6.173 13.128 ( -6.904 -3.649 -4.536) 9.031 13.504 ( 4.090 0.824 1.270) 4.361 13.542 ( 3.456 1.596 1.825) 4.221 24.086 ( 0.156 0.024 0.233) 0.281 24.089 ( 0.161 0.144 0.273) 0.348 24.897 ( 0.059 -0.206 0.005) 0.214 24.911 ( 0.126 0.366 0.003) 0.387 25.051 ( -0.163 -0.044 0.402) 0.436 25.063 ( -0.489 -0.170 0.047) 0.520 25.505 ( 0.109 -0.059 0.026) 0.127 25.513 ( 0.083 0.098 -0.165) 0.209 25.803 ( 0.249 -0.039 0.010) 0.252 25.818 ( 0.258 0.355 -0.342) 0.557 50.791 ( -6.006 -5.370 -8.952) 12.043 51.104 ( -7.846 8.926 -2.498) 12.144 52.074 ( 0.716 -16.295 12.260) 20.405 52.730 ( -6.979 0.434 8.728) 11.183 61.716 ( 0.871 0.355 -0.237) 0.970 61.757 ( -0.195 0.888 -0.850) 1.245 61.908 ( 0.325 -0.009 0.311) 0.450 61.957 ( -0.172 0.350 -0.793) 0.884 ======================= Grid point 174 (38/60) ======================= q-point: ( 0.33 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.017 ( 7.212 5.119 4.394) 9.875 1.109 ( 6.611 9.686 4.705) 12.636 1.330 ( -0.366 3.292 -6.758) 7.526 1.486 ( -2.420 8.329 -9.678) 12.996 1.979 ( 14.949 1.625 8.072) 17.067 2.181 ( 7.212 -2.103 0.623) 7.538 2.740 ( 2.906 -3.789 1.438) 4.987 2.811 ( 3.108 -1.630 2.581) 4.357 3.046 ( 7.148 -5.389 2.218) 9.223 3.311 ( -0.432 2.182 0.485) 2.277 3.391 ( -6.935 -4.698 11.165) 13.958 3.528 ( 7.212 3.681 4.150) 9.099 3.661 ( -4.863 -8.348 -0.888) 9.701 3.762 ( -1.980 -3.235 -0.062) 3.794 3.850 ( 1.420 5.600 -0.679) 5.817 3.928 ( -6.749 -0.954 -7.215) 9.926 4.252 ( -0.673 7.750 -2.736) 8.246 4.334 ( -2.372 7.061 -8.173) 11.058 12.755 ( -1.104 -1.057 0.182) 1.539 12.784 ( -0.483 0.078 -0.445) 0.661 12.864 ( -1.483 -3.813 1.215) 4.268 12.988 ( -6.424 -4.006 -3.024) 8.152 13.584 ( 3.590 0.044 2.323) 4.276 13.607 ( 2.822 0.583 2.657) 3.920 24.089 ( 0.162 0.011 0.252) 0.300 24.092 ( 0.104 0.109 0.285) 0.322 24.899 ( 0.190 -0.160 -0.021) 0.249 24.911 ( -0.066 0.332 -0.017) 0.339 25.049 ( -0.077 0.054 0.222) 0.241 25.055 ( -0.296 0.043 0.041) 0.302 25.508 ( 0.119 -0.100 -0.012) 0.155 25.513 ( -0.029 0.007 -0.141) 0.144 25.809 ( 0.304 -0.030 -0.032) 0.307 25.820 ( 0.019 0.264 -0.281) 0.386 50.698 ( -2.979 -1.746 -11.408) 11.919 50.918 ( -9.433 8.900 -6.659) 14.578 52.139 ( 4.918 -15.117 11.380) 19.550 52.568 ( -8.647 -1.259 11.132) 14.152 61.739 ( 1.121 0.547 -0.266) 1.276 61.757 ( 0.234 1.035 -0.605) 1.222 61.921 ( 0.865 0.094 0.125) 0.879 61.954 ( -0.174 0.346 -0.531) 0.657 ======================= Grid point 175 (39/60) ======================= q-point: ( 0.44 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.151 ( 5.706 5.017 -0.819) 7.642 1.208 ( 1.655 7.176 -2.307) 7.717 1.324 ( 1.211 5.888 -1.290) 6.148 1.403 ( -5.095 8.843 -4.238) 11.051 2.210 ( 7.576 -0.703 5.920) 9.640 2.274 ( 1.173 -1.908 3.765) 4.381 2.818 ( 4.101 -3.720 1.402) 5.712 2.862 ( 0.692 -3.092 0.880) 3.288 3.165 ( 3.686 -4.443 4.559) 7.356 3.239 ( -4.551 -2.946 3.527) 6.468 3.340 ( 3.328 -6.423 4.501) 8.520 3.476 ( -8.097 -7.846 0.356) 11.280 3.732 ( 6.626 4.909 3.033) 8.787 3.753 ( 0.963 -2.129 -3.451) 4.168 3.809 ( -3.305 -2.521 -6.370) 7.606 3.849 ( -2.893 7.082 1.749) 7.847 4.251 ( 0.646 9.937 -4.448) 10.906 4.282 ( -2.377 9.332 -6.613) 11.682 12.743 ( 0.273 -1.848 -0.792) 2.029 12.764 ( -1.370 -0.939 -1.287) 2.101 12.856 ( 0.536 -3.217 0.422) 3.288 12.889 ( -3.142 -3.778 -0.797) 4.978 13.638 ( 1.640 -0.258 2.984) 3.415 13.646 ( 0.859 -0.077 3.086) 3.204 24.092 ( 0.099 0.028 0.272) 0.290 24.093 ( 0.005 0.065 0.283) 0.290 24.904 ( 0.247 -0.005 -0.037) 0.250 24.909 ( -0.206 0.187 -0.035) 0.280 25.048 ( 0.042 0.119 0.098) 0.160 25.050 ( -0.157 0.124 0.041) 0.204 25.510 ( 0.107 -0.097 -0.059) 0.156 25.512 ( -0.084 -0.060 -0.104) 0.147 25.815 ( 0.267 0.049 -0.099) 0.289 25.819 ( -0.159 0.158 -0.187) 0.292 50.681 ( 1.391 2.284 -11.945) 12.241 50.757 ( -6.131 6.005 -10.273) 13.386 52.255 ( 6.475 -10.209 11.200) 16.480 52.399 ( -7.897 -5.224 11.339) 14.773 61.756 ( 0.585 0.504 -0.134) 0.783 61.762 ( 0.047 0.801 -0.202) 0.828 61.938 ( 0.759 0.091 0.011) 0.765 61.949 ( -0.349 0.157 -0.206) 0.435 ======================= Grid point 182 (40/60) ======================= q-point: ( 0.22 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.999 ( 7.449 7.449 6.392) 12.322 1.174 ( 9.641 9.641 9.548) 16.645 1.371 ( 1.827 1.827 -9.223) 9.578 1.640 ( 7.985 7.985 -10.387) 15.343 1.805 ( 9.682 9.682 6.573) 15.188 2.040 ( 2.268 2.268 -0.849) 3.318 2.654 ( -2.221 -2.221 0.731) 3.224 2.759 ( 0.352 0.352 4.756) 4.782 2.902 ( 1.641 1.641 2.971) 3.771 3.358 ( -3.585 -3.585 -1.732) 5.357 3.398 ( -0.413 -0.413 13.887) 13.899 3.491 ( 6.493 6.493 6.916) 11.496 3.620 ( -7.131 -7.131 -1.046) 10.139 3.748 ( -3.480 -3.480 -0.842) 4.993 3.900 ( 3.888 3.888 -1.997) 5.850 3.994 ( -4.690 -4.690 -6.909) 9.577 4.348 ( 3.816 3.816 -2.509) 5.952 4.443 ( 3.009 3.009 -9.150) 10.092 12.757 ( -1.913 -1.913 0.830) 2.830 12.793 ( 0.267 0.267 0.165) 0.413 12.830 ( -3.830 -3.830 0.756) 5.468 13.016 ( -6.976 -6.976 -2.984) 10.308 13.540 ( 2.568 2.568 1.174) 3.816 13.581 ( 2.176 2.176 2.161) 3.760 24.088 ( 0.119 0.119 0.225) 0.281 24.092 ( 0.132 0.132 0.286) 0.341 24.895 ( 0.047 0.047 -0.013) 0.067 24.916 ( 0.152 0.152 -0.006) 0.215 25.050 ( -0.030 -0.030 0.299) 0.301 25.059 ( -0.174 -0.174 0.074) 0.257 25.505 ( 0.018 0.018 0.020) 0.032 25.513 ( -0.013 -0.013 -0.124) 0.126 25.805 ( 0.192 0.192 -0.026) 0.273 25.824 ( 0.194 0.194 -0.309) 0.414 50.713 ( -2.358 -2.358 -10.867) 11.367 51.232 ( 1.408 1.408 -0.844) 2.162 51.795 ( -7.997 -7.997 8.352) 14.059 52.657 ( -7.320 -7.320 12.100) 15.924 61.732 ( 1.042 1.042 -0.285) 1.501 61.770 ( 0.430 0.430 -1.253) 1.392 61.912 ( 0.465 0.465 0.053) 0.659 61.962 ( 0.075 0.075 -0.618) 0.627 ======================= Grid point 183 (41/60) ======================= q-point: ( 0.33 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.154 ( 7.520 8.014 3.671) 11.587 1.329 ( 5.269 10.725 4.621) 12.811 1.405 ( 2.247 4.084 -4.109) 6.214 1.706 ( -1.655 12.497 -6.778) 14.313 2.012 ( 10.466 0.264 2.464) 10.756 2.145 ( 6.669 0.018 2.258) 7.041 2.649 ( 1.875 -4.498 -0.181) 4.877 2.773 ( 0.965 -2.108 3.540) 4.231 2.977 ( 5.343 -1.201 2.693) 6.103 3.268 ( -5.591 -4.851 1.987) 7.665 3.277 ( -6.283 -6.101 12.832) 15.535 3.467 ( -7.817 -8.336 1.812) 11.570 3.692 ( 0.226 -0.322 -3.624) 3.646 3.725 ( 9.278 8.123 3.606) 12.848 3.840 ( -6.037 -4.650 -10.106) 12.657 4.004 ( 2.319 6.574 1.816) 7.204 4.412 ( 2.456 7.337 -3.632) 8.547 4.477 ( 0.500 6.370 -8.342) 10.508 12.691 ( -3.459 -5.632 0.918) 6.672 12.773 ( -2.560 -2.152 -1.706) 3.755 12.805 ( 0.301 -0.933 0.150) 0.992 12.879 ( -5.441 -5.698 -0.702) 7.910 13.595 ( 2.668 1.079 1.496) 3.244 13.623 ( 1.826 0.943 2.208) 3.016 24.090 ( 0.150 0.086 0.231) 0.289 24.094 ( 0.067 0.099 0.282) 0.307 24.898 ( 0.260 0.061 -0.030) 0.269 24.917 ( -0.123 0.154 -0.020) 0.198 25.050 ( 0.032 0.110 0.198) 0.229 25.056 ( -0.131 0.061 0.085) 0.168 25.506 ( 0.070 -0.074 0.005) 0.102 25.512 ( -0.102 -0.087 -0.085) 0.158 25.810 ( 0.318 0.152 -0.063) 0.358 25.825 ( -0.043 0.166 -0.242) 0.297 50.701 ( 1.234 1.942 -11.046) 11.284 51.119 ( -10.219 10.607 -2.910) 15.014 51.812 ( 7.403 -16.095 7.832) 19.370 52.465 ( -11.146 -8.624 12.338) 18.730 61.751 ( 0.811 0.575 -0.123) 1.002 61.777 ( 0.242 0.782 -0.926) 1.236 61.925 ( 0.799 0.374 -0.032) 0.883 61.960 ( -0.288 0.163 -0.442) 0.552 ======================= Grid point 184 (42/60) ======================= q-point: ( 0.44 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.285 ( 5.250 7.913 0.493) 9.509 1.356 ( -1.637 7.219 -2.410) 7.785 1.498 ( 6.044 10.035 2.128) 11.906 1.621 ( -5.824 11.610 -1.849) 13.120 2.187 ( 6.055 -1.926 1.782) 6.599 2.235 ( 1.333 -1.157 2.335) 2.927 2.718 ( 4.264 -5.663 -0.449) 7.103 2.780 ( -1.123 -4.778 0.987) 5.006 3.087 ( 4.397 -2.928 3.524) 6.350 3.160 ( -4.157 -4.449 4.990) 7.872 3.203 ( 0.559 -6.558 9.631) 11.665 3.310 ( -7.572 -7.644 4.187) 11.545 3.685 ( 0.688 -3.248 -8.277) 8.918 3.729 ( -3.823 -3.858 -10.108) 11.474 3.916 ( 7.218 9.491 4.305) 12.677 4.010 ( -2.059 8.165 3.182) 9.002 4.449 ( 1.357 8.985 -5.092) 10.416 4.471 ( -0.861 8.598 -6.791) 10.990 12.653 ( 0.069 -6.972 -0.424) 6.985 12.696 ( -3.918 -6.562 -1.849) 7.863 12.812 ( 0.414 -0.763 0.325) 0.927 12.824 ( -0.983 -1.587 0.497) 1.932 13.638 ( 1.375 0.242 1.859) 2.325 13.647 ( 0.436 0.211 2.105) 2.160 24.093 ( 0.111 0.070 0.248) 0.280 24.095 ( -0.026 0.076 0.267) 0.279 24.905 ( 0.364 0.093 -0.038) 0.378 24.912 ( -0.318 0.130 -0.034) 0.345 25.052 ( 0.084 0.191 0.133) 0.248 25.053 ( -0.108 0.180 0.099) 0.232 25.507 ( 0.105 -0.125 -0.020) 0.165 25.510 ( -0.124 -0.128 -0.051) 0.185 25.817 ( 0.323 0.143 -0.110) 0.370 25.822 ( -0.227 0.151 -0.170) 0.322 50.766 ( 5.337 6.119 -9.570) 12.550 50.914 ( -9.197 9.410 -6.638) 14.738 52.004 ( 10.789 -13.983 9.319) 19.969 52.232 ( -11.678 -10.955 11.053) 19.457 61.766 ( 0.675 0.364 -0.137) 0.779 61.776 ( -0.318 0.529 -0.315) 0.693 61.941 ( 0.688 0.182 -0.079) 0.716 61.952 ( -0.455 0.115 -0.223) 0.520 ======================= Grid point 192 (43/60) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.320 ( 8.054 8.054 2.561) 11.674 1.466 ( 3.082 3.082 -3.431) 5.547 1.527 ( 7.517 7.517 6.894) 12.670 1.946 ( -1.421 -1.421 3.412) 3.960 1.957 ( 7.350 7.350 -7.344) 12.727 2.203 ( 3.882 3.882 0.407) 5.505 2.590 ( -0.857 -0.857 -0.463) 1.298 2.730 ( -2.095 -2.095 2.627) 3.960 2.993 ( 2.437 2.437 2.138) 4.056 3.149 ( -5.705 -5.705 14.491) 16.586 3.166 ( -5.218 -5.218 4.129) 8.456 3.313 ( -6.928 -6.928 3.139) 10.288 3.646 ( -1.938 -1.938 -8.184) 8.630 3.732 ( -4.918 -4.918 -11.286) 13.257 3.939 ( 9.672 9.672 5.159) 14.618 4.116 ( 4.092 4.092 2.962) 6.501 4.533 ( 4.565 4.565 -4.789) 8.038 4.574 ( 3.226 3.226 -7.968) 9.182 12.571 ( -5.277 -5.277 0.589) 7.487 12.665 ( -7.236 -7.236 -2.031) 10.433 12.803 ( 0.234 0.234 0.125) 0.354 12.819 ( -0.844 -0.844 0.517) 1.301 13.622 ( 1.447 1.447 0.954) 2.258 13.642 ( 0.885 0.885 1.530) 1.977 24.093 ( 0.116 0.116 0.223) 0.277 24.096 ( 0.048 0.048 0.265) 0.274 24.901 ( 0.238 0.238 -0.036) 0.338 24.917 ( -0.091 -0.091 -0.027) 0.132 25.053 ( 0.137 0.137 0.184) 0.267 25.057 ( 0.033 0.033 0.128) 0.136 25.505 ( -0.015 -0.015 0.022) 0.031 25.510 ( -0.141 -0.141 -0.035) 0.203 25.814 ( 0.265 0.265 -0.086) 0.385 25.827 ( -0.019 -0.019 -0.196) 0.198 50.776 ( 5.561 5.561 -8.998) 11.951 51.281 ( 0.924 0.924 -0.630) 1.451 51.572 ( -3.149 -3.149 5.605) 7.158 52.246 ( -12.544 -12.544 11.578) 21.184 61.760 ( 0.391 0.391 -0.124) 0.567 61.785 ( 0.065 0.065 -0.603) 0.610 61.935 ( 0.516 0.516 -0.091) 0.736 61.959 ( -0.218 -0.218 -0.347) 0.464 ======================= Grid point 193 (44/60) ======================= q-point: ( 0.44 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.453 ( 4.612 8.333 1.194) 9.599 1.498 ( -0.046 6.787 -0.375) 6.797 1.668 ( 6.977 6.084 4.688) 10.376 1.815 ( -7.331 6.019 2.471) 9.802 2.149 ( 7.347 -0.563 -3.191) 8.030 2.237 ( -1.244 0.839 -1.920) 2.436 2.616 ( 3.040 -3.842 -0.877) 4.977 2.683 ( -2.904 -4.527 0.172) 5.381 3.049 ( 0.960 -1.385 6.252) 6.475 3.074 ( -2.263 -3.725 8.438) 9.497 3.089 ( 1.195 -4.267 9.418) 10.409 3.185 ( -5.907 -4.846 3.713) 8.495 3.625 ( 0.026 -2.488 -10.202) 10.501 3.653 ( -2.747 -3.452 -11.253) 12.086 4.095 ( 5.532 7.715 4.614) 10.555 4.155 ( -0.421 5.814 3.849) 6.986 4.596 ( 1.856 5.556 -5.953) 8.352 4.610 ( 0.471 5.099 -7.067) 8.728 12.505 ( -0.896 -6.795 -0.076) 6.854 12.541 ( -4.375 -7.646 -0.915) 8.857 12.808 ( 0.209 0.072 0.156) 0.271 12.812 ( -0.181 -0.120 0.265) 0.343 13.647 ( 0.850 0.587 0.789) 1.300 13.654 ( 0.157 0.397 0.998) 1.086 24.095 ( 0.090 0.079 0.228) 0.257 24.096 ( -0.025 0.053 0.244) 0.251 24.907 ( 0.318 0.137 -0.037) 0.349 24.913 ( -0.271 0.009 -0.034) 0.273 25.055 ( 0.107 0.182 0.176) 0.275 25.057 ( -0.037 0.145 0.159) 0.218 25.505 ( 0.057 -0.094 0.022) 0.112 25.507 ( -0.122 -0.139 0.002) 0.185 25.820 ( 0.270 0.172 -0.112) 0.339 25.824 ( -0.180 0.066 -0.150) 0.243 50.922 ( 8.879 9.263 -5.898) 14.121 51.126 ( -10.942 11.312 -2.455) 15.929 51.718 ( 12.220 -13.989 6.986) 19.845 51.981 ( -13.482 -13.542 9.587) 21.379 61.769 ( 0.522 0.028 -0.141) 0.542 61.780 ( -0.500 -0.122 -0.238) 0.567 61.945 ( 0.453 0.181 -0.119) 0.502 61.953 ( -0.365 -0.054 -0.208) 0.423 ======================= Grid point 202 (45/60) ======================= q-point: ( 0.44 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.594 ( 4.795 4.795 1.437) 6.932 1.612 ( 3.521 3.521 1.893) 5.327 1.747 ( 3.016 3.016 5.224) 6.744 1.827 ( -3.634 -3.634 5.094) 7.236 2.191 ( 3.598 3.598 -5.826) 7.735 2.242 ( -0.999 -0.999 -5.045) 5.240 2.577 ( 0.023 0.023 -1.064) 1.064 2.608 ( -2.765 -2.765 -0.886) 4.009 3.008 ( -1.407 -1.407 14.804) 14.937 3.014 ( -1.932 -1.932 12.886) 13.173 3.069 ( 1.086 1.086 1.226) 1.965 3.109 ( -2.841 -2.841 1.939) 4.461 3.592 ( -0.715 -0.715 -11.097) 11.143 3.600 ( -1.590 -1.590 -11.444) 11.663 4.210 ( 3.493 3.493 4.512) 6.690 4.230 ( 1.474 1.474 4.243) 4.727 4.671 ( 1.938 1.938 -6.576) 7.124 4.676 ( 1.482 1.482 -6.960) 7.269 12.409 ( -2.292 -2.292 -0.062) 3.241 12.422 ( -3.600 -3.600 -0.328) 5.102 12.810 ( 0.093 0.093 0.119) 0.178 12.811 ( -0.007 -0.007 0.149) 0.150 13.657 ( 0.368 0.368 0.198) 0.557 13.660 ( 0.121 0.121 0.277) 0.325 24.096 ( 0.049 0.049 0.219) 0.230 24.097 ( 0.005 0.005 0.225) 0.225 24.910 ( 0.138 0.138 -0.036) 0.198 24.912 ( -0.092 -0.092 -0.034) 0.135 25.058 ( 0.091 0.091 0.203) 0.241 25.059 ( 0.038 0.038 0.198) 0.205 25.504 ( -0.014 -0.014 0.044) 0.048 25.505 ( -0.081 -0.081 0.037) 0.120 25.823 ( 0.130 0.130 -0.117) 0.218 25.825 ( -0.041 -0.041 -0.129) 0.142 51.130 ( 11.150 11.150 -2.012) 15.896 51.305 ( 0.285 0.285 -0.145) 0.428 51.509 ( -0.460 -0.460 5.667) 5.704 51.705 ( -13.422 -13.422 7.228) 20.311 61.770 ( 0.107 0.107 -0.119) 0.192 61.775 ( -0.342 -0.342 -0.135) 0.502 61.948 ( 0.149 0.149 -0.130) 0.248 61.951 ( -0.130 -0.130 -0.161) 0.244 ======================= Grid point 243 (46/60) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.890 ( 0.000 0.000 0.000) 0.000 0.890 ( 0.000 0.000 0.000) 0.000 0.955 ( 0.000 0.000 -0.000) 0.000 0.955 ( 0.000 0.000 -0.000) 0.000 1.573 ( 0.000 0.000 -19.762) 19.762 1.573 ( -0.000 -0.000 19.762) 19.762 2.802 ( -0.000 -0.000 0.000) 0.000 2.802 ( 0.000 0.000 0.000) 0.000 2.863 ( 0.000 0.000 -4.452) 4.452 2.863 ( 0.000 0.000 4.452) 4.452 3.374 ( 0.000 0.000 0.000) 0.000 3.374 ( 0.000 0.000 0.000) 0.000 3.890 ( 0.000 0.000 0.000) 0.000 3.890 ( 0.000 0.000 0.000) 0.000 4.002 ( 0.000 0.000 -0.000) 0.000 4.002 ( 0.000 0.000 -0.000) 0.000 4.412 ( 0.000 0.000 -1.848) 1.848 4.412 ( -0.000 -0.000 1.848) 1.848 12.783 ( -0.000 -0.000 0.000) 0.000 12.783 ( 0.000 0.000 0.000) 0.000 13.212 ( 0.000 0.000 -7.384) 7.384 13.212 ( -0.000 -0.000 7.384) 7.384 13.379 ( 0.000 0.000 0.000) 0.000 13.379 ( 0.000 0.000 0.000) 0.000 24.085 ( -0.000 -0.000 0.000) 0.000 24.085 ( 0.000 0.000 0.000) 0.000 24.901 ( 0.000 0.000 0.000) 0.000 24.901 ( 0.000 0.000 0.000) 0.000 25.075 ( 0.000 0.000 -0.806) 0.806 25.075 ( -0.000 -0.000 0.806) 0.806 25.504 ( 0.000 0.000 0.000) 0.000 25.504 ( 0.000 0.000 0.000) 0.000 25.799 ( 0.000 0.000 0.000) 0.000 25.799 ( 0.000 0.000 0.000) 0.000 51.151 ( 0.000 0.000 0.000) 0.000 51.151 ( 0.000 0.000 0.000) 0.000 52.596 ( 0.000 0.000 -17.573) 17.573 52.596 ( -0.000 -0.000 17.573) 17.573 61.751 ( 0.000 0.000 -0.406) 0.406 61.751 ( 0.000 0.000 0.406) 0.406 61.948 ( 0.000 0.000 -0.894) 0.894 61.948 ( -0.000 -0.000 0.894) 0.894 ======================= Grid point 245 (47/60) ======================= q-point: ( 0.11 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.958 ( 3.970 0.000 -13.437) 14.012 0.958 ( 3.970 0.000 13.437) 14.012 1.004 ( 5.762 0.000 -14.264) 15.384 1.004 ( 5.762 0.000 14.264) 15.384 1.643 ( 7.252 0.000 -17.243) 18.706 1.643 ( 7.252 0.000 17.243) 18.706 2.829 ( -0.885 0.000 -1.301) 1.574 2.829 ( -0.885 0.000 1.301) 1.574 2.889 ( 5.923 0.000 -0.703) 5.965 2.889 ( 5.923 0.000 0.703) 5.965 3.420 ( 4.189 0.000 -1.065) 4.322 3.420 ( 4.189 0.000 1.065) 4.322 3.879 ( -1.342 0.000 -0.000) 1.342 3.879 ( -1.342 0.000 0.000) 1.342 3.987 ( -1.741 0.000 -0.067) 1.742 3.987 ( -1.741 0.000 0.067) 1.742 4.355 ( -5.198 0.000 -1.409) 5.385 4.355 ( -5.198 0.000 1.409) 5.385 12.783 ( -0.010 0.000 -0.035) 0.036 12.783 ( -0.010 0.000 0.035) 0.036 13.157 ( -4.558 0.000 -6.089) 7.606 13.157 ( -4.558 0.000 6.089) 7.606 13.430 ( 4.257 0.000 -0.282) 4.267 13.430 ( 4.257 0.000 0.282) 4.267 24.086 ( 0.132 0.000 -0.000) 0.132 24.086 ( 0.132 0.000 0.000) 0.132 24.901 ( 0.065 0.000 -0.000) 0.065 24.901 ( 0.065 0.000 0.000) 0.065 25.070 ( -0.422 0.000 -0.636) 0.763 25.070 ( -0.422 0.000 0.636) 0.763 25.505 ( 0.128 0.000 -0.025) 0.130 25.505 ( 0.128 0.000 0.025) 0.130 25.802 ( 0.226 0.000 -0.033) 0.228 25.802 ( 0.226 0.000 0.033) 0.228 51.064 ( -7.998 0.000 -0.006) 7.998 51.064 ( -7.998 0.000 0.006) 7.998 52.602 ( 0.335 0.000 -13.474) 13.478 52.602 ( 0.335 0.000 13.474) 13.478 61.740 ( -0.855 0.000 -0.510) 0.996 61.740 ( -0.855 0.000 0.510) 0.996 61.938 ( -0.708 0.000 -1.093) 1.303 61.938 ( -0.708 0.000 1.093) 1.303 ======================= Grid point 247 (48/60) ======================= q-point: ( 0.22 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.023 ( 2.867 0.000 -5.466) 6.172 1.023 ( 2.867 0.000 5.466) 6.172 1.130 ( 5.212 0.000 -9.050) 10.444 1.130 ( 5.212 0.000 9.050) 10.444 1.862 ( 13.734 0.000 -11.448) 17.880 1.862 ( 13.734 0.000 11.448) 17.880 2.809 ( -0.200 0.000 -0.904) 0.926 2.809 ( -0.200 0.000 0.904) 0.926 3.044 ( 8.324 0.000 -0.385) 8.333 3.044 ( 8.324 0.000 0.385) 8.333 3.521 ( 5.198 0.000 -3.008) 6.006 3.521 ( 5.198 0.000 3.008) 6.006 3.825 ( -4.286 0.000 -1.612) 4.579 3.825 ( -4.286 0.000 1.612) 4.579 3.925 ( -4.113 0.000 -0.208) 4.118 3.925 ( -4.113 0.000 0.208) 4.118 4.237 ( -5.708 0.000 -0.252) 5.714 4.237 ( -5.708 0.000 0.252) 5.714 12.781 ( -0.235 0.000 -0.235) 0.333 12.781 ( -0.235 0.000 0.235) 0.333 13.053 ( -5.425 0.000 -4.567) 7.091 13.053 ( -5.425 0.000 4.567) 7.091 13.528 ( 5.144 0.000 -0.345) 5.155 13.528 ( 5.144 0.000 0.345) 5.155 24.090 ( 0.187 0.000 -0.000) 0.187 24.090 ( 0.187 0.000 0.000) 0.187 24.903 ( 0.074 0.000 -0.002) 0.074 24.903 ( 0.074 0.000 0.002) 0.074 25.061 ( -0.473 0.000 -0.353) 0.590 25.061 ( -0.473 0.000 0.353) 0.590 25.508 ( 0.122 0.000 -0.071) 0.142 25.508 ( 0.122 0.000 0.071) 0.142 25.807 ( 0.265 0.000 -0.107) 0.286 25.807 ( 0.265 0.000 0.107) 0.286 50.867 ( -10.697 0.000 -0.018) 10.697 50.867 ( -10.697 0.000 0.018) 10.697 52.596 ( -1.141 0.000 -7.761) 7.845 52.596 ( -1.141 0.000 7.761) 7.845 61.728 ( -0.131 0.000 -0.701) 0.713 61.728 ( -0.131 0.000 0.701) 0.713 61.929 ( -0.099 0.000 -1.090) 1.095 61.929 ( -0.099 0.000 1.090) 1.095 ======================= Grid point 249 (49/60) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.069 ( 1.625 0.000 -0.173) 1.635 1.069 ( 1.625 0.000 0.173) 1.635 1.207 ( 2.724 0.000 -2.816) 3.918 1.207 ( 2.724 0.000 2.816) 3.918 2.140 ( 12.537 0.000 -6.221) 13.996 2.140 ( 12.537 0.000 6.221) 13.996 2.833 ( 2.597 0.000 -0.800) 2.718 2.833 ( 2.597 0.000 0.800) 2.718 3.199 ( 6.772 0.000 -0.684) 6.807 3.199 ( 6.772 0.000 0.684) 6.807 3.574 ( -2.480 0.000 -1.526) 2.912 3.574 ( -2.480 0.000 1.526) 2.912 3.734 ( -2.022 0.000 -0.005) 2.022 3.734 ( -2.022 0.000 0.005) 2.022 3.852 ( -2.584 0.000 -2.428) 3.546 3.852 ( -2.584 0.000 2.428) 3.546 4.135 ( -4.560 0.000 -1.709) 4.870 4.135 ( -4.560 0.000 1.709) 4.870 12.771 ( -0.780 0.000 -0.600) 0.984 12.771 ( -0.780 0.000 0.600) 0.984 12.956 ( -3.823 0.000 -2.575) 4.609 12.956 ( -3.823 0.000 2.575) 4.609 13.625 ( 4.137 0.000 -0.234) 4.143 13.625 ( 4.137 0.000 0.234) 4.143 24.093 ( 0.155 0.000 -0.002) 0.155 24.093 ( 0.155 0.000 0.002) 0.155 24.904 ( 0.044 0.000 -0.002) 0.044 24.904 ( 0.044 0.000 0.002) 0.044 25.053 ( -0.303 0.000 -0.164) 0.345 25.053 ( -0.303 0.000 0.164) 0.345 25.510 ( 0.062 0.000 -0.067) 0.091 25.510 ( 0.062 0.000 0.067) 0.091 25.812 ( 0.179 0.000 -0.109) 0.210 25.812 ( 0.179 0.000 0.109) 0.210 50.667 ( -8.527 0.000 -0.014) 8.527 50.667 ( -8.527 0.000 0.014) 8.527 52.562 ( -1.934 0.000 -3.755) 4.224 52.562 ( -1.934 0.000 3.755) 4.224 61.736 ( 0.771 0.000 -0.417) 0.876 61.736 ( 0.771 0.000 0.417) 0.876 61.933 ( 0.437 0.000 -0.779) 0.893 61.933 ( 0.437 0.000 0.779) 0.893 ======================= Grid point 251 (50/60) ======================= q-point: ( 0.44 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.089 ( 0.446 0.000 -1.020) 1.113 1.089 ( 0.446 0.000 1.020) 1.113 1.244 ( 0.907 0.000 -0.217) 0.932 1.244 ( 0.907 0.000 0.217) 0.932 2.322 ( 4.889 0.000 -1.999) 5.282 2.322 ( 4.889 0.000 1.999) 5.282 2.893 ( 2.429 0.000 -0.645) 2.513 2.893 ( 2.429 0.000 0.645) 2.513 3.307 ( 3.656 0.000 -0.349) 3.673 3.307 ( 3.656 0.000 0.349) 3.673 3.459 ( -5.430 0.000 -5.046) 7.413 3.459 ( -5.430 0.000 5.046) 7.413 3.741 ( 0.583 0.000 -1.371) 1.490 3.741 ( 0.583 0.000 1.371) 1.490 3.829 ( 0.037 0.000 -1.359) 1.359 3.829 ( 0.037 0.000 1.359) 1.359 4.059 ( -2.468 0.000 -0.898) 2.627 4.059 ( -2.468 0.000 0.898) 2.627 12.754 ( -0.635 0.000 -0.434) 0.769 12.754 ( -0.635 0.000 0.434) 0.769 12.907 ( -1.134 0.000 -0.683) 1.324 12.907 ( -1.134 0.000 0.683) 1.324 13.684 ( 1.586 0.000 -0.083) 1.588 13.684 ( 1.586 0.000 0.083) 1.588 24.095 ( 0.059 0.000 -0.001) 0.059 24.095 ( 0.059 0.000 0.001) 0.059 24.905 ( 0.013 0.000 -0.001) 0.013 24.905 ( 0.013 0.000 0.001) 0.013 25.049 ( -0.099 0.000 -0.048) 0.110 25.049 ( -0.099 0.000 0.048) 0.110 25.510 ( 0.017 0.000 -0.026) 0.031 25.510 ( 0.017 0.000 0.026) 0.031 25.814 ( 0.060 0.000 -0.044) 0.075 25.814 ( 0.060 0.000 0.044) 0.075 50.545 ( -3.219 0.000 -0.004) 3.219 50.545 ( -3.219 0.000 0.004) 3.219 52.530 ( -0.918 0.000 -1.096) 1.430 52.530 ( -0.918 0.000 1.096) 1.430 61.750 ( 0.439 0.000 -0.081) 0.446 61.750 ( 0.439 0.000 0.081) 0.446 61.942 ( 0.295 0.000 -0.284) 0.410 61.942 ( 0.295 0.000 0.284) 0.410 ======================= Grid point 263 (51/60) ======================= q-point: ( 0.11 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.982 ( 1.635 1.635 0.000) 2.313 1.039 ( 5.286 5.286 -0.000) 7.476 1.067 ( 7.978 7.978 0.000) 11.282 1.079 ( 5.625 5.625 -0.000) 7.954 1.689 ( 5.980 5.980 0.000) 8.457 1.705 ( 5.476 5.476 -0.000) 7.744 2.789 ( -3.111 -3.111 -0.000) 4.400 2.807 ( 0.304 0.304 -0.000) 0.430 2.881 ( 0.890 0.890 0.000) 1.259 3.051 ( 10.941 10.941 -0.000) 15.473 3.378 ( -0.127 -0.127 0.000) 0.180 3.531 ( 6.538 6.538 0.000) 9.246 3.812 ( -3.837 -3.837 0.000) 5.426 3.907 ( -0.444 -0.444 0.000) 0.628 3.932 ( -3.427 -3.427 -0.000) 4.846 4.000 ( -1.129 -1.129 -0.000) 1.596 4.309 ( -3.347 -3.347 0.000) 4.733 4.329 ( -2.538 -2.538 -0.000) 3.589 12.781 ( -0.114 -0.114 0.000) 0.162 12.786 ( 0.161 0.161 0.000) 0.227 13.075 ( -5.165 -5.165 -0.000) 7.304 13.157 ( -2.826 -2.826 0.000) 3.996 13.439 ( 2.610 2.610 0.000) 3.691 13.485 ( 3.459 3.459 0.000) 4.891 24.086 ( 0.070 0.070 0.000) 0.098 24.089 ( 0.166 0.166 -0.000) 0.234 24.898 ( -0.125 -0.125 0.000) 0.176 24.907 ( 0.259 0.259 0.000) 0.366 25.066 ( -0.355 -0.355 -0.000) 0.502 25.067 ( -0.284 -0.284 0.000) 0.402 25.504 ( 0.023 0.023 0.000) 0.032 25.508 ( 0.163 0.163 0.000) 0.230 25.800 ( 0.048 0.048 0.000) 0.068 25.808 ( 0.348 0.348 0.000) 0.491 50.875 ( -9.625 -9.625 0.000) 13.612 51.172 ( 0.997 0.997 0.000) 1.410 52.335 ( -11.038 -11.038 -0.000) 15.610 52.798 ( 5.116 5.116 0.000) 7.235 61.721 ( -0.752 -0.752 -0.000) 1.063 61.749 ( -0.043 -0.043 0.000) 0.061 61.922 ( -0.752 -0.752 0.000) 1.064 61.945 ( 0.095 0.095 -0.000) 0.134 ======================= Grid point 265 (52/60) ======================= q-point: ( 0.22 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.028 ( 2.899 2.909 0.000) 4.106 1.144 ( 5.045 4.134 -0.000) 6.523 1.173 ( 2.974 8.622 0.000) 9.120 1.237 ( 7.201 9.107 -0.000) 11.610 1.869 ( 10.760 0.978 0.000) 10.804 1.890 ( 13.075 2.926 -0.000) 13.399 2.739 ( -1.253 -4.331 -0.000) 4.509 2.821 ( 0.812 -0.211 -0.000) 0.839 2.941 ( 5.206 -2.455 0.000) 5.756 3.255 ( 6.959 11.683 -0.000) 13.598 3.428 ( 6.205 -2.698 -0.000) 6.766 3.643 ( 2.007 4.814 0.000) 5.216 3.735 ( -2.097 -4.806 0.000) 5.244 3.829 ( -7.075 -3.003 0.000) 7.686 3.861 ( -3.817 -4.241 0.000) 5.706 3.932 ( -5.069 -1.150 -0.000) 5.198 4.251 ( -2.090 2.301 -0.000) 3.108 4.280 ( -2.105 3.040 0.000) 3.698 12.777 ( -0.300 -0.204 -0.000) 0.363 12.787 ( -0.179 0.368 0.000) 0.409 12.964 ( -5.394 -5.715 -0.000) 7.858 13.063 ( -5.773 -1.934 0.000) 6.088 13.518 ( 4.731 0.566 0.000) 4.765 13.562 ( 4.033 1.949 0.000) 4.479 24.089 ( 0.164 0.016 0.000) 0.165 24.092 ( 0.173 0.155 -0.000) 0.232 24.897 ( 0.042 -0.215 -0.000) 0.219 24.911 ( 0.114 0.362 0.000) 0.379 25.058 ( -0.374 -0.171 -0.000) 0.412 25.061 ( -0.351 -0.062 0.000) 0.357 25.506 ( 0.094 -0.071 0.000) 0.118 25.511 ( 0.079 0.120 0.000) 0.144 25.803 ( 0.232 -0.068 -0.000) 0.242 25.814 ( 0.249 0.364 0.000) 0.441 50.697 ( -7.780 -6.839 0.000) 10.359 51.078 ( -9.682 10.380 0.000) 14.194 52.218 ( -0.669 -19.933 -0.000) 19.944 52.805 ( -3.791 4.424 0.000) 5.826 61.720 ( 0.694 0.153 -0.000) 0.711 61.744 ( -0.240 0.620 0.000) 0.665 61.916 ( 0.151 -0.414 0.000) 0.441 61.945 ( -0.023 0.668 -0.000) 0.669 ======================= Grid point 267 (53/60) ======================= q-point: ( 0.33 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.090 ( 3.048 4.295 0.000) 5.266 1.193 ( 0.106 6.309 0.000) 6.310 1.245 ( 4.209 7.715 -0.000) 8.788 1.332 ( 2.426 10.069 -0.000) 10.357 2.106 ( 11.541 -2.421 0.000) 11.792 2.152 ( 11.535 0.409 -0.000) 11.542 2.752 ( 2.509 -5.262 -0.000) 5.830 2.848 ( 1.852 -0.701 0.000) 1.980 3.071 ( 7.224 -4.982 0.000) 8.776 3.314 ( 0.435 2.048 0.000) 2.094 3.550 ( -7.567 -3.281 0.000) 8.248 3.586 ( 3.040 3.753 -0.000) 4.830 3.677 ( -2.835 -1.786 -0.000) 3.351 3.741 ( -1.734 -6.321 0.000) 6.555 3.779 ( -4.034 -6.342 -0.000) 7.516 3.865 ( 0.082 6.841 0.000) 6.842 4.218 ( -1.427 7.086 -0.000) 7.228 4.239 ( -2.105 7.322 0.000) 7.619 12.765 ( -0.912 -0.489 -0.000) 1.035 12.771 ( -1.526 -0.344 0.000) 1.564 12.880 ( -2.531 -5.160 -0.000) 5.747 12.951 ( -4.854 -2.465 0.000) 5.444 13.610 ( 4.101 -0.455 0.000) 4.127 13.637 ( 3.208 0.519 0.000) 3.249 24.092 ( 0.174 -0.003 0.000) 0.174 24.095 ( 0.108 0.113 0.000) 0.156 24.899 ( 0.177 -0.165 -0.000) 0.242 24.911 ( -0.079 0.332 0.000) 0.341 25.052 ( -0.210 0.004 -0.000) 0.210 25.054 ( -0.255 0.102 0.000) 0.274 25.507 ( 0.093 -0.103 -0.000) 0.139 25.511 ( -0.013 0.044 0.000) 0.046 25.808 ( 0.273 -0.063 -0.000) 0.280 25.817 ( 0.062 0.295 0.000) 0.301 50.577 ( -3.875 -2.099 0.000) 4.407 50.847 ( -11.728 10.853 0.000) 15.979 52.266 ( 4.424 -17.522 -0.000) 18.072 52.680 ( -7.803 0.576 0.000) 7.824 61.742 ( 1.220 0.732 -0.000) 1.422 61.745 ( 0.380 0.595 0.000) 0.706 61.926 ( 0.750 -0.167 0.000) 0.768 61.945 ( 0.046 0.570 -0.000) 0.572 ======================= Grid point 269 (54/60) ======================= q-point: ( 0.44 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.145 ( 2.280 5.821 0.000) 6.252 1.180 ( -1.249 6.788 -0.000) 6.902 1.315 ( 2.602 8.012 0.000) 8.424 1.348 ( -0.600 9.233 -0.000) 9.253 2.287 ( 5.608 -2.957 0.000) 6.340 2.310 ( 3.538 -1.661 -0.000) 3.909 2.827 ( 4.138 -5.097 -0.000) 6.565 2.875 ( -0.079 -2.873 0.000) 2.875 3.214 ( 6.440 -5.355 0.000) 8.376 3.298 ( -2.012 -2.961 0.000) 3.580 3.422 ( -3.428 -2.312 0.000) 4.135 3.462 ( -6.711 -1.256 -0.000) 6.827 3.696 ( -1.204 -8.230 -0.000) 8.318 3.710 ( -2.452 -7.861 -0.000) 8.234 3.794 ( 6.324 6.954 -0.000) 9.399 3.872 ( -1.192 8.167 0.000) 8.253 4.194 ( -0.700 9.694 -0.000) 9.720 4.200 ( -1.374 9.766 0.000) 9.862 12.740 ( -0.937 -1.860 -0.000) 2.083 12.743 ( -1.005 -1.404 0.000) 1.727 12.860 ( 0.190 -3.287 -0.000) 3.293 12.882 ( -2.058 -2.792 0.000) 3.469 13.672 ( 1.856 -0.791 0.000) 2.017 13.681 ( 0.972 -0.456 0.000) 1.074 24.095 ( 0.108 0.015 0.000) 0.109 24.096 ( 0.001 0.059 0.000) 0.059 24.903 ( 0.243 -0.006 0.000) 0.243 24.908 ( -0.213 0.188 0.000) 0.284 25.050 ( -0.030 0.122 -0.000) 0.126 25.051 ( -0.120 0.161 0.000) 0.201 25.509 ( 0.077 -0.084 -0.000) 0.114 25.511 ( -0.059 -0.030 0.000) 0.066 25.813 ( 0.221 0.036 -0.000) 0.224 25.817 ( -0.106 0.171 0.000) 0.202 50.552 ( 1.676 3.056 0.000) 3.485 50.647 ( -7.639 7.606 0.000) 10.779 52.376 ( 6.329 -11.180 -0.000) 12.847 52.518 ( -7.800 -4.851 0.000) 9.186 61.756 ( 0.486 0.500 -0.000) 0.697 61.758 ( 0.319 0.690 0.000) 0.760 61.940 ( 0.544 -0.023 0.000) 0.545 61.946 ( -0.052 0.205 -0.000) 0.212 ======================= Grid point 283 (55/60) ======================= q-point: ( 0.22 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.110 ( 4.791 4.791 0.000) 6.776 1.227 ( 4.460 4.460 -0.000) 6.307 1.353 ( 7.398 7.398 0.000) 10.463 1.452 ( 10.332 10.332 -0.000) 14.612 1.913 ( 3.920 3.920 0.000) 5.543 1.998 ( 7.819 7.819 -0.000) 11.057 2.662 ( -2.772 -2.772 0.000) 3.921 2.818 ( -0.118 -0.118 -0.000) 0.167 2.934 ( 1.765 1.765 0.000) 2.496 3.339 ( -1.938 -1.938 0.000) 2.741 3.552 ( 12.768 12.768 -0.000) 18.056 3.600 ( -6.168 -6.168 -0.000) 8.723 3.689 ( -3.441 -3.441 0.000) 4.866 3.737 ( -7.043 -7.043 -0.000) 9.961 3.743 ( -5.674 -5.674 0.000) 8.024 3.940 ( 3.218 3.218 0.000) 4.551 4.312 ( 3.116 3.116 -0.000) 4.406 4.343 ( 2.803 2.803 0.000) 3.964 12.770 ( -0.647 -0.647 0.000) 0.915 12.795 ( 0.250 0.250 0.000) 0.353 12.837 ( -6.465 -6.465 -0.000) 9.144 12.981 ( -5.628 -5.628 0.000) 7.960 13.553 ( 2.681 2.681 0.000) 3.791 13.605 ( 2.280 2.280 -0.000) 3.224 24.090 ( 0.119 0.119 0.000) 0.168 24.095 ( 0.135 0.135 -0.000) 0.191 24.895 ( 0.036 0.036 -0.000) 0.051 24.916 ( 0.145 0.145 0.000) 0.205 25.055 ( -0.139 -0.139 -0.000) 0.196 25.059 ( -0.111 -0.111 0.000) 0.157 25.505 ( 0.013 0.013 0.000) 0.018 25.512 ( 0.007 0.007 0.000) 0.010 25.804 ( 0.173 0.173 0.000) 0.244 25.820 ( 0.216 0.216 0.000) 0.305 50.597 ( -2.960 -2.960 0.000) 4.186 51.223 ( 1.376 1.376 0.000) 1.946 51.891 ( -9.395 -9.395 -0.000) 13.286 52.780 ( -6.146 -6.146 0.000) 8.692 61.735 ( 1.261 1.261 -0.000) 1.784 61.751 ( 0.164 0.164 0.000) 0.232 61.915 ( 0.358 0.358 0.000) 0.506 61.954 ( 0.193 0.193 -0.000) 0.273 ======================= Grid point 285 (56/60) ======================= q-point: ( 0.33 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.209 ( 4.793 6.917 0.000) 8.415 1.306 ( 2.924 6.038 -0.000) 6.708 1.461 ( 3.855 10.817 0.000) 11.483 1.586 ( 2.637 14.166 -0.000) 14.410 2.045 ( 8.758 -3.503 0.000) 9.432 2.169 ( 7.801 1.503 -0.000) 7.944 2.645 ( 1.334 -4.677 0.000) 4.864 2.815 ( -0.282 -2.446 -0.000) 2.462 3.006 ( 5.059 -1.327 0.000) 5.230 3.292 ( -2.740 -2.819 0.000) 3.931 3.466 ( -6.694 -4.450 0.000) 8.039 3.568 ( -8.410 -4.453 0.000) 9.516 3.592 ( -4.667 -7.800 -0.000) 9.090 3.638 ( -4.948 -6.987 -0.000) 8.562 3.801 ( 10.877 10.875 0.000) 15.381 4.020 ( 3.443 7.636 0.000) 8.377 4.361 ( 1.636 6.427 -0.000) 6.632 4.381 ( 0.981 6.276 0.000) 6.352 12.713 ( -4.925 -6.279 -0.000) 7.980 12.739 ( -2.770 -2.805 0.000) 3.942 12.806 ( 0.445 -0.863 0.000) 0.971 12.874 ( -3.996 -4.094 0.000) 5.721 13.612 ( 2.889 0.676 0.000) 2.967 13.648 ( 1.817 0.591 -0.000) 1.911 24.093 ( 0.157 0.077 0.000) 0.175 24.097 ( 0.061 0.093 -0.000) 0.111 24.898 ( 0.253 0.056 -0.000) 0.259 24.916 ( -0.132 0.151 0.000) 0.201 25.053 ( -0.034 0.084 -0.000) 0.091 25.056 ( -0.105 0.105 0.000) 0.148 25.506 ( 0.059 -0.062 0.000) 0.085 25.511 ( -0.082 -0.056 0.000) 0.099 25.809 ( 0.295 0.138 0.000) 0.326 25.822 ( -0.005 0.187 0.000) 0.187 50.582 ( 1.573 2.639 0.000) 3.072 51.088 ( -12.064 12.468 0.000) 17.349 51.900 ( 7.774 -17.810 0.000) 19.433 52.595 ( -11.395 -8.408 0.000) 14.161 61.755 ( 0.328 0.344 -0.000) 0.475 61.761 ( 1.083 1.033 0.000) 1.497 61.927 ( 0.748 0.276 0.000) 0.798 61.954 ( -0.154 0.236 -0.000) 0.282 ======================= Grid point 287 (57/60) ======================= q-point: ( 0.44 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.292 ( 3.274 8.346 0.000) 8.966 1.332 ( -0.475 8.157 -0.000) 8.171 1.530 ( 3.201 11.750 0.000) 12.178 1.585 ( -1.956 13.204 0.000) 13.348 2.209 ( 6.244 -4.597 0.000) 7.754 2.264 ( 1.092 -2.596 0.000) 2.816 2.709 ( 4.446 -6.031 0.000) 7.493 2.790 ( -2.761 -5.267 -0.000) 5.947 3.121 ( 5.926 -3.468 0.000) 6.867 3.224 ( -4.118 -3.756 0.000) 5.574 3.372 ( -1.577 -2.491 0.000) 2.948 3.419 ( -5.730 -2.708 0.000) 6.338 3.533 ( -0.955 -7.651 -0.000) 7.711 3.555 ( -2.966 -7.229 -0.000) 7.814 3.978 ( 6.381 9.962 -0.000) 11.830 4.050 ( -0.839 8.883 0.000) 8.922 4.380 ( 0.505 8.236 -0.000) 8.251 4.387 ( -0.191 8.247 0.000) 8.249 12.651 ( -1.038 -6.847 -0.000) 6.925 12.672 ( -2.884 -6.011 0.000) 6.667 12.816 ( 0.505 -0.878 0.000) 1.013 12.829 ( -1.041 -1.583 0.000) 1.895 13.659 ( 1.553 -0.428 0.000) 1.611 13.671 ( 0.343 -0.432 -0.000) 0.551 24.096 ( 0.122 0.056 0.000) 0.134 24.098 ( -0.036 0.063 0.000) 0.073 24.904 ( 0.363 0.093 -0.000) 0.375 24.911 ( -0.324 0.131 0.000) 0.349 25.053 ( 0.049 0.213 -0.000) 0.218 25.055 ( -0.087 0.220 0.000) 0.237 25.507 ( 0.088 -0.099 0.000) 0.133 25.509 ( -0.105 -0.095 0.000) 0.142 25.815 ( 0.293 0.140 0.000) 0.325 25.820 ( -0.190 0.161 0.000) 0.249 50.664 ( 6.546 7.852 0.000) 10.223 50.843 ( -11.095 11.635 0.000) 16.077 52.106 ( 11.650 -15.050 0.000) 19.032 52.350 ( -12.477 -11.340 0.000) 16.860 61.765 ( 0.561 0.327 -0.000) 0.650 61.772 ( -0.009 0.541 0.000) 0.541 61.941 ( 0.569 0.116 0.000) 0.581 61.949 ( -0.279 0.125 -0.000) 0.306 ======================= Grid point 303 (58/60) ======================= q-point: ( 0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.350 ( 6.751 6.751 0.000) 9.547 1.428 ( 5.505 5.505 -0.000) 7.785 1.633 ( 6.129 6.129 0.000) 8.667 1.847 ( 8.810 8.810 0.000) 12.460 1.982 ( -0.506 -0.506 0.000) 0.716 2.209 ( 1.973 1.973 -0.000) 2.790 2.585 ( -1.059 -1.059 0.000) 1.498 2.756 ( -3.338 -3.338 -0.000) 4.720 3.016 ( 2.090 2.090 -0.000) 2.955 3.228 ( -3.321 -3.321 0.000) 4.697 3.383 ( -3.807 -3.807 0.000) 5.383 3.452 ( -5.267 -5.267 0.000) 7.449 3.465 ( -5.543 -5.543 -0.000) 7.839 3.509 ( -5.463 -5.463 -0.000) 7.726 4.014 ( 9.469 9.469 -0.000) 13.391 4.150 ( 4.973 4.973 0.000) 7.033 4.464 ( 3.772 3.772 -0.000) 5.334 4.480 ( 3.404 3.404 0.000) 4.814 12.581 ( -5.808 -5.808 -0.000) 8.214 12.638 ( -6.335 -6.335 0.000) 8.960 12.805 ( 0.229 0.229 0.000) 0.324 12.825 ( -1.003 -1.003 0.000) 1.419 13.633 ( 1.244 1.244 0.000) 1.759 13.660 ( 0.522 0.522 -0.000) 0.738 24.095 ( 0.115 0.115 0.000) 0.163 24.099 ( 0.036 0.036 -0.000) 0.051 24.901 ( 0.235 0.235 -0.000) 0.333 24.917 ( -0.096 -0.096 0.000) 0.135 25.055 ( 0.126 0.126 -0.000) 0.178 25.058 ( 0.062 0.062 0.000) 0.087 25.505 ( -0.010 -0.010 0.000) 0.014 25.509 ( -0.116 -0.116 0.000) 0.164 25.813 ( 0.252 0.252 0.000) 0.356 25.824 ( 0.007 0.007 0.000) 0.010 50.680 ( 7.009 7.009 0.000) 9.912 51.274 ( 1.062 1.062 0.000) 1.502 51.636 ( -3.395 -3.395 0.000) 4.801 52.370 ( -13.243 -13.243 0.000) 18.728 61.760 ( 0.256 0.256 -0.000) 0.363 61.777 ( 0.430 0.430 0.000) 0.609 61.935 ( 0.466 0.466 0.000) 0.659 61.954 ( -0.127 -0.127 -0.000) 0.180 ======================= Grid point 305 (59/60) ======================= q-point: ( 0.44 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.464 ( 4.193 8.404 0.000) 9.392 1.500 ( 1.024 8.241 -0.000) 8.304 1.731 ( 4.571 7.309 0.000) 8.620 1.830 ( -4.905 9.744 0.000) 10.909 2.115 ( 7.767 -4.082 0.000) 8.774 2.215 ( -2.085 -2.106 0.000) 2.963 2.606 ( 2.921 -3.834 0.000) 4.820 2.681 ( -4.038 -5.087 -0.000) 6.494 3.079 ( 3.865 -0.835 0.000) 3.954 3.158 ( -3.756 -2.794 0.000) 4.681 3.328 ( -0.784 -1.704 0.000) 1.876 3.363 ( -3.964 -2.650 0.000) 4.768 3.398 ( -0.401 -5.460 -0.000) 5.475 3.425 ( -2.889 -5.560 -0.000) 6.265 4.162 ( 4.948 7.828 -0.000) 9.261 4.207 ( 0.428 6.318 0.000) 6.333 4.514 ( 1.330 4.981 0.000) 5.155 4.520 ( 0.749 4.883 0.000) 4.940 12.505 ( -1.421 -6.755 -0.000) 6.902 12.529 ( -3.737 -7.153 0.000) 8.071 12.810 ( 0.246 0.025 0.000) 0.248 12.815 ( -0.273 -0.224 0.000) 0.353 13.656 ( 0.864 0.085 0.000) 0.868 13.665 ( -0.063 -0.160 -0.000) 0.172 24.097 ( 0.097 0.071 0.000) 0.120 24.099 ( -0.037 0.040 0.000) 0.054 24.907 ( 0.319 0.138 -0.000) 0.348 24.913 ( -0.274 0.009 0.000) 0.275 25.057 ( 0.098 0.203 -0.000) 0.225 25.059 ( -0.019 0.177 0.000) 0.178 25.505 ( 0.051 -0.075 0.000) 0.090 25.507 ( -0.106 -0.113 0.000) 0.154 25.819 ( 0.252 0.170 0.000) 0.304 25.823 ( -0.157 0.078 0.000) 0.175 50.860 ( 10.709 11.408 0.000) 15.646 51.100 ( -12.635 13.397 0.000) 18.416 51.795 ( 13.528 -15.184 0.000) 20.336 52.085 ( -14.717 -14.523 0.000) 20.677 61.768 ( 0.483 0.015 -0.000) 0.483 61.777 ( -0.343 -0.037 0.000) 0.345 61.944 ( 0.381 0.152 0.000) 0.411 61.950 ( -0.258 -0.024 0.000) 0.259 ======================= Grid point 323 (60/60) ======================= q-point: ( 0.44 0.44 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.611 ( 5.449 5.449 0.000) 7.706 1.635 ( 3.858 3.858 0.000) 5.456 1.819 ( 2.714 2.714 -0.000) 3.839 1.892 ( -3.305 -3.305 0.000) 4.675 2.113 ( 3.779 3.779 0.000) 5.345 2.177 ( -2.118 -2.118 0.000) 2.996 2.565 ( -0.108 -0.108 0.000) 0.153 2.597 ( -3.095 -3.095 -0.000) 4.377 3.082 ( 0.972 0.972 0.000) 1.374 3.112 ( -1.868 -1.868 0.000) 2.642 3.305 ( -0.591 -0.591 0.000) 0.836 3.317 ( -1.795 -1.795 0.000) 2.538 3.328 ( -1.187 -1.187 -0.000) 1.679 3.342 ( -2.411 -2.411 -0.000) 3.410 4.276 ( 3.335 3.335 -0.000) 4.717 4.291 ( 1.843 1.843 0.000) 2.607 4.580 ( 1.691 1.691 0.000) 2.391 4.583 ( 1.449 1.449 0.000) 2.050 12.408 ( -2.390 -2.390 -0.000) 3.380 12.418 ( -3.341 -3.341 0.000) 4.724 12.812 ( 0.093 0.093 0.000) 0.132 12.813 ( -0.043 -0.043 0.000) 0.060 13.659 ( 0.214 0.214 0.000) 0.302 13.663 ( -0.122 -0.122 -0.000) 0.172 24.099 ( 0.048 0.048 0.000) 0.068 24.099 ( -0.003 -0.003 0.000) 0.004 24.910 ( 0.139 0.139 0.000) 0.196 24.912 ( -0.093 -0.093 0.000) 0.132 25.061 ( 0.098 0.098 -0.000) 0.138 25.061 ( 0.052 0.052 0.000) 0.073 25.505 ( -0.009 -0.009 0.000) 0.013 25.505 ( -0.068 -0.068 0.000) 0.096 25.822 ( 0.126 0.126 0.000) 0.178 25.823 ( -0.032 -0.032 0.000) 0.045 51.110 ( 13.007 13.007 0.000) 18.395 51.303 ( 0.382 0.382 0.000) 0.540 51.575 ( -0.341 -0.341 0.000) 0.482 51.786 ( -14.713 -14.713 0.000) 20.807 61.768 ( 0.112 0.112 -0.000) 0.158 61.773 ( -0.301 -0.301 0.000) 0.425 61.947 ( 0.124 0.124 0.000) 0.175 61.949 ( -0.093 -0.093 0.000) 0.132 =================== 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 3/20412 10.0 807.819 807.819 739.619 0.000 0.000 0.000 3/20412 20.0 202.303 202.303 172.846 0.000 0.000 0.000 3/20412 30.0 74.438 74.438 59.542 0.000 0.000 0.000 3/20412 40.0 39.416 39.416 30.556 0.000 0.000 0.000 3/20412 50.0 25.966 25.966 19.829 0.000 0.000 0.000 3/20412 60.0 19.301 19.301 14.617 0.000 0.000 0.000 3/20412 70.0 15.368 15.368 11.577 0.000 0.000 0.000 3/20412 80.0 12.758 12.758 9.574 0.000 -0.000 0.000 3/20412 90.0 10.887 10.887 8.144 0.000 -0.000 0.000 3/20412 100.0 9.479 9.479 7.071 0.000 -0.000 0.000 3/20412 110.0 8.382 8.382 6.238 0.000 -0.000 0.000 3/20412 120.0 7.507 7.507 5.575 0.000 -0.000 0.000 3/20412 130.0 6.796 6.796 5.036 0.000 -0.000 0.000 3/20412 140.0 6.206 6.206 4.591 0.000 -0.000 0.000 3/20412 150.0 5.712 5.712 4.218 0.000 -0.000 0.000 3/20412 160.0 5.291 5.291 3.902 0.000 -0.000 0.000 3/20412 170.0 4.929 4.929 3.630 0.000 -0.000 0.000 3/20412 180.0 4.614 4.614 3.393 0.000 -0.000 0.000 3/20412 190.0 4.338 4.338 3.187 0.000 -0.000 0.000 3/20412 200.0 4.094 4.094 3.004 0.000 -0.000 0.000 3/20412 210.0 3.877 3.877 2.842 0.000 -0.000 0.000 3/20412 220.0 3.682 3.682 2.697 0.000 -0.000 0.000 3/20412 230.0 3.506 3.506 2.566 0.000 -0.000 0.000 3/20412 240.0 3.347 3.347 2.448 0.000 -0.000 0.000 3/20412 250.0 3.202 3.202 2.340 0.000 -0.000 0.000 3/20412 260.0 3.070 3.070 2.242 0.000 -0.000 0.000 3/20412 270.0 2.948 2.948 2.153 0.000 -0.000 0.000 3/20412 280.0 2.836 2.836 2.070 0.000 -0.000 0.000 3/20412 290.0 2.733 2.733 1.994 0.000 -0.000 0.000 3/20412 300.0 2.637 2.637 1.924 0.000 -0.000 0.000 3/20412 310.0 2.548 2.548 1.859 0.000 -0.000 0.000 3/20412 320.0 2.465 2.465 1.799 0.000 -0.000 0.000 3/20412 330.0 2.388 2.388 1.743 0.000 -0.000 0.000 3/20412 340.0 2.315 2.315 1.691 0.000 -0.000 0.000 3/20412 350.0 2.247 2.247 1.642 0.000 -0.000 0.000 3/20412 360.0 2.183 2.183 1.597 0.000 -0.000 0.000 3/20412 370.0 2.123 2.123 1.554 0.000 -0.000 0.000 3/20412 380.0 2.067 2.067 1.514 0.000 -0.000 0.000 3/20412 390.0 2.013 2.013 1.476 0.000 -0.000 0.000 3/20412 400.0 1.963 1.963 1.441 0.000 -0.000 0.000 3/20412 410.0 1.915 1.915 1.408 0.000 -0.000 0.000 3/20412 420.0 1.870 1.870 1.377 0.000 -0.000 0.000 3/20412 430.0 1.827 1.827 1.347 0.000 -0.000 0.000 3/20412 440.0 1.786 1.786 1.319 0.000 -0.000 0.000 3/20412 450.0 1.747 1.747 1.293 0.000 -0.000 0.000 3/20412 460.0 1.710 1.710 1.268 0.000 -0.000 0.000 3/20412 470.0 1.675 1.675 1.244 0.000 -0.000 0.000 3/20412 480.0 1.641 1.641 1.222 0.000 -0.000 0.000 3/20412 490.0 1.609 1.609 1.200 0.000 -0.000 0.000 3/20412 500.0 1.578 1.578 1.180 0.000 -0.000 0.000 3/20412 510.0 1.548 1.548 1.161 0.000 -0.000 0.000 3/20412 520.0 1.520 1.520 1.142 0.000 -0.000 0.000 3/20412 530.0 1.493 1.493 1.125 0.000 -0.000 0.000 3/20412 540.0 1.467 1.467 1.108 0.000 -0.000 0.000 3/20412 550.0 1.442 1.442 1.092 0.000 -0.000 0.000 3/20412 560.0 1.418 1.418 1.077 0.000 -0.000 0.000 3/20412 570.0 1.395 1.395 1.062 0.000 -0.000 0.000 3/20412 580.0 1.372 1.372 1.048 0.000 -0.000 0.000 3/20412 590.0 1.351 1.351 1.034 0.000 -0.000 0.000 3/20412 600.0 1.330 1.330 1.021 0.000 -0.000 0.000 3/20412 610.0 1.310 1.310 1.009 0.000 -0.000 0.000 3/20412 620.0 1.291 1.291 0.997 0.000 -0.000 0.000 3/20412 630.0 1.272 1.272 0.985 0.000 -0.000 0.000 3/20412 640.0 1.254 1.254 0.974 0.000 -0.000 0.000 3/20412 650.0 1.237 1.237 0.963 0.000 -0.000 0.000 3/20412 660.0 1.220 1.220 0.953 0.000 -0.000 0.000 3/20412 670.0 1.203 1.203 0.943 0.000 -0.000 0.000 3/20412 680.0 1.188 1.188 0.933 0.000 -0.000 0.000 3/20412 690.0 1.172 1.172 0.924 0.000 -0.000 0.000 3/20412 700.0 1.157 1.157 0.915 0.000 -0.000 0.000 3/20412 710.0 1.143 1.143 0.906 0.000 -0.000 0.000 3/20412 720.0 1.129 1.129 0.898 0.000 -0.000 0.000 3/20412 730.0 1.115 1.115 0.889 0.000 -0.000 0.000 3/20412 740.0 1.102 1.102 0.881 0.000 -0.000 0.000 3/20412 750.0 1.089 1.089 0.874 0.000 -0.000 0.000 3/20412 760.0 1.076 1.076 0.866 0.000 -0.000 0.000 3/20412 770.0 1.064 1.064 0.859 0.000 -0.000 0.000 3/20412 780.0 1.052 1.052 0.851 0.000 -0.000 0.000 3/20412 790.0 1.041 1.041 0.844 0.000 -0.000 0.000 3/20412 800.0 1.029 1.029 0.838 0.000 -0.000 0.000 3/20412 810.0 1.018 1.018 0.831 0.000 -0.000 0.000 3/20412 820.0 1.007 1.007 0.824 0.000 -0.000 0.000 3/20412 830.0 0.997 0.997 0.818 0.000 -0.000 0.000 3/20412 840.0 0.987 0.987 0.812 0.000 -0.000 0.000 3/20412 850.0 0.977 0.977 0.806 0.000 -0.000 0.000 3/20412 860.0 0.967 0.967 0.800 0.000 -0.000 0.000 3/20412 870.0 0.957 0.957 0.794 0.000 -0.000 0.000 3/20412 880.0 0.948 0.948 0.789 0.000 -0.000 0.000 3/20412 890.0 0.939 0.939 0.783 0.000 -0.000 0.000 3/20412 900.0 0.930 0.930 0.778 0.000 -0.000 0.000 3/20412 910.0 0.921 0.921 0.772 0.000 -0.000 0.000 3/20412 920.0 0.913 0.913 0.767 0.000 -0.000 0.000 3/20412 930.0 0.904 0.904 0.762 0.000 -0.000 0.000 3/20412 940.0 0.896 0.896 0.757 0.000 -0.000 0.000 3/20412 950.0 0.888 0.888 0.752 0.000 -0.000 0.000 3/20412 960.0 0.880 0.880 0.747 0.000 -0.000 0.000 3/20412 970.0 0.872 0.872 0.743 0.000 -0.000 0.000 3/20412 980.0 0.865 0.865 0.738 0.000 -0.000 0.000 3/20412 990.0 0.857 0.857 0.733 0.000 -0.000 0.000 3/20412 1000.0 0.850 0.850 0.729 0.000 -0.000 0.000 3/20412 Thermal conductivity related properties were written into "kappa-m996.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 04:37:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|