----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 18:11:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/nmc (137) Number of symmetry operations in supercell: 64 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.894645570000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.894645570000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.077510990000000 Atomic positions (fractional): *1 Hg 0.25026246676875 0.50000000000000 0.87164192271096 200.590 2 Hg 0.50000000000000 0.74973753323125 0.12835807728904 200.590 3 Hg 0.75026246676875 0.00000000000000 0.62835807728904 200.590 4 Hg 0.50000000000000 0.25026246676875 0.12835807728904 200.590 5 Hg 0.74973753323125 0.50000000000000 0.87164192271096 200.590 6 Hg 0.00000000000000 0.75026246676875 0.37164192271096 200.590 7 Hg 0.00000000000000 0.24973753323125 0.37164192271096 200.590 8 Hg 0.24973753323125 0.00000000000000 0.62835807728904 200.590 *9 I 0.00000000000000 0.00000000000000 0.77088486128874 126.904 *10 I 0.50000000000000 0.00000000000000 0.27095508925922 126.904 *11 I 0.23721600642521 0.76278399357479 0.00000000000000 126.904 12 I 0.73721600642521 0.26278399357479 0.50000000000000 126.904 13 I 0.00000000000000 0.00000000000000 0.22911513871126 126.904 14 I 0.26278399357479 0.26278399357479 0.50000000000000 126.904 15 I 0.26278399357479 0.73721600642521 0.50000000000000 126.904 16 I 0.50000000000000 0.00000000000000 0.77095508925922 126.904 17 I 0.50000000000000 0.50000000000000 0.27088486128874 126.904 18 I 0.73721600642521 0.73721600642521 0.50000000000000 126.904 19 I 0.50000000000000 0.50000000000000 0.72911513871126 126.904 20 I 0.00000000000000 0.50000000000000 0.22904491074078 126.904 21 I 0.23721600642521 0.23721600642521 0.00000000000000 126.904 22 I 0.76278399357479 0.76278399357479 0.00000000000000 126.904 23 I 0.76278399357479 0.23721600642521 0.00000000000000 126.904 24 I 0.00000000000000 0.50000000000000 0.72904491074078 126.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.894645570000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.894645570000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.077510990000000 Atomic positions (fractional): *1 Hg 0.25026246676875 0.50000000000000 0.87164192271096 200.590 > 1 2 Hg 0.50000000000000 0.74973753323125 0.12835807728904 200.590 > 2 3 Hg 0.75026246676875 0.00000000000000 0.62835807728904 200.590 > 3 4 Hg 0.50000000000000 0.25026246676875 0.12835807728904 200.590 > 4 5 Hg 0.74973753323125 0.50000000000000 0.87164192271096 200.590 > 5 6 Hg 0.00000000000000 0.75026246676875 0.37164192271096 200.590 > 6 7 Hg 0.00000000000000 0.24973753323125 0.37164192271096 200.590 > 7 8 Hg 0.24973753323125 0.00000000000000 0.62835807728904 200.590 > 8 *9 I 0.00000000000000 0.00000000000000 0.77088486128874 126.904 > 9 *10 I 0.50000000000000 0.00000000000000 0.27095508925922 126.904 > 10 *11 I 0.23721600642521 0.76278399357479 0.00000000000000 126.904 > 11 12 I 0.73721600642521 0.26278399357479 0.50000000000000 126.904 > 12 13 I 0.00000000000000 0.00000000000000 0.22911513871126 126.904 > 13 14 I 0.26278399357479 0.26278399357479 0.50000000000000 126.904 > 14 15 I 0.26278399357479 0.73721600642521 0.50000000000000 126.904 > 15 16 I 0.50000000000000 0.00000000000000 0.77095508925922 126.904 > 16 17 I 0.50000000000000 0.50000000000000 0.27088486128874 126.904 > 17 18 I 0.73721600642521 0.73721600642521 0.50000000000000 126.904 > 18 19 I 0.50000000000000 0.50000000000000 0.72911513871126 126.904 > 19 20 I 0.00000000000000 0.50000000000000 0.22904491074078 126.904 > 20 21 I 0.23721600642521 0.23721600642521 0.00000000000000 126.904 > 21 22 I 0.76278399357479 0.76278399357479 0.00000000000000 126.904 > 22 23 I 0.76278399357479 0.23721600642521 0.00000000000000 126.904 > 23 24 I 0.00000000000000 0.50000000000000 0.72904491074078 126.904 > 24 -------------------------------- super cell -------------------------------- Lattice vectors: a 17.789291140000000 0.000000000000000 0.000000000000000 b 0.000000000000000 17.789291140000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.077510990000000 Atomic positions (fractional): *1 Hg 0.12513123338437 0.25000000000000 0.87164192271096 200.590 > 1 2 Hg 0.62513123338437 0.25000000000000 0.87164192271096 200.590 > 1 3 Hg 0.12513123338437 0.75000000000000 0.87164192271096 200.590 > 1 4 Hg 0.62513123338437 0.75000000000000 0.87164192271096 200.590 > 1 5 Hg 0.25000000000000 0.37486876661563 0.12835807728904 200.590 > 2 6 Hg 0.75000000000000 0.37486876661563 0.12835807728904 200.590 > 2 7 Hg 0.25000000000000 0.87486876661563 0.12835807728904 200.590 > 2 8 Hg 0.75000000000000 0.87486876661563 0.12835807728904 200.590 > 2 9 Hg 0.37513123338437 0.00000000000000 0.62835807728904 200.590 > 3 10 Hg 0.87513123338437 0.00000000000000 0.62835807728904 200.590 > 3 11 Hg 0.37513123338437 0.50000000000000 0.62835807728904 200.590 > 3 12 Hg 0.87513123338437 0.50000000000000 0.62835807728904 200.590 > 3 13 Hg 0.25000000000000 0.12513123338437 0.12835807728904 200.590 > 4 14 Hg 0.75000000000000 0.12513123338437 0.12835807728904 200.590 > 4 15 Hg 0.25000000000000 0.62513123338437 0.12835807728904 200.590 > 4 16 Hg 0.75000000000000 0.62513123338437 0.12835807728904 200.590 > 4 17 Hg 0.37486876661563 0.25000000000000 0.87164192271096 200.590 > 5 18 Hg 0.87486876661563 0.25000000000000 0.87164192271096 200.590 > 5 19 Hg 0.37486876661563 0.75000000000000 0.87164192271096 200.590 > 5 20 Hg 0.87486876661563 0.75000000000000 0.87164192271096 200.590 > 5 21 Hg 0.00000000000000 0.37513123338437 0.37164192271096 200.590 > 6 22 Hg 0.50000000000000 0.37513123338437 0.37164192271096 200.590 > 6 23 Hg 0.00000000000000 0.87513123338437 0.37164192271096 200.590 > 6 24 Hg 0.50000000000000 0.87513123338437 0.37164192271096 200.590 > 6 25 Hg 0.00000000000000 0.12486876661563 0.37164192271096 200.590 > 7 26 Hg 0.50000000000000 0.12486876661563 0.37164192271096 200.590 > 7 27 Hg 0.00000000000000 0.62486876661563 0.37164192271096 200.590 > 7 28 Hg 0.50000000000000 0.62486876661563 0.37164192271096 200.590 > 7 29 Hg 0.12486876661563 0.00000000000000 0.62835807728904 200.590 > 8 30 Hg 0.62486876661563 0.00000000000000 0.62835807728904 200.590 > 8 31 Hg 0.12486876661563 0.50000000000000 0.62835807728904 200.590 > 8 32 Hg 0.62486876661563 0.50000000000000 0.62835807728904 200.590 > 8 *33 I 0.00000000000000 0.00000000000000 0.77088486128874 126.904 > 9 34 I 0.50000000000000 0.00000000000000 0.77088486128874 126.904 > 9 35 I 0.00000000000000 0.50000000000000 0.77088486128874 126.904 > 9 36 I 0.50000000000000 0.50000000000000 0.77088486128874 126.904 > 9 *37 I 0.25000000000000 0.00000000000000 0.27095508925922 126.904 > 10 38 I 0.75000000000000 0.00000000000000 0.27095508925922 126.904 > 10 39 I 0.25000000000000 0.50000000000000 0.27095508925922 126.904 > 10 40 I 0.75000000000000 0.50000000000000 0.27095508925922 126.904 > 10 *41 I 0.11860800321261 0.38139199678739 0.00000000000000 126.904 > 11 42 I 0.61860800321261 0.38139199678739 0.00000000000000 126.904 > 11 43 I 0.11860800321261 0.88139199678739 0.00000000000000 126.904 > 11 44 I 0.61860800321261 0.88139199678739 0.00000000000000 126.904 > 11 45 I 0.36860800321261 0.13139199678739 0.50000000000000 126.904 > 12 46 I 0.86860800321261 0.13139199678739 0.50000000000000 126.904 > 12 47 I 0.36860800321261 0.63139199678739 0.50000000000000 126.904 > 12 48 I 0.86860800321261 0.63139199678739 0.50000000000000 126.904 > 12 49 I 0.00000000000000 0.00000000000000 0.22911513871126 126.904 > 13 50 I 0.50000000000000 0.00000000000000 0.22911513871126 126.904 > 13 51 I 0.00000000000000 0.50000000000000 0.22911513871126 126.904 > 13 52 I 0.50000000000000 0.50000000000000 0.22911513871126 126.904 > 13 53 I 0.13139199678739 0.13139199678739 0.50000000000000 126.904 > 14 54 I 0.63139199678739 0.13139199678739 0.50000000000000 126.904 > 14 55 I 0.13139199678739 0.63139199678739 0.50000000000000 126.904 > 14 56 I 0.63139199678739 0.63139199678739 0.50000000000000 126.904 > 14 57 I 0.13139199678739 0.36860800321261 0.50000000000000 126.904 > 15 58 I 0.63139199678739 0.36860800321261 0.50000000000000 126.904 > 15 59 I 0.13139199678739 0.86860800321261 0.50000000000000 126.904 > 15 60 I 0.63139199678739 0.86860800321261 0.50000000000000 126.904 > 15 61 I 0.25000000000000 0.00000000000000 0.77095508925922 126.904 > 16 62 I 0.75000000000000 0.00000000000000 0.77095508925922 126.904 > 16 63 I 0.25000000000000 0.50000000000000 0.77095508925922 126.904 > 16 64 I 0.75000000000000 0.50000000000000 0.77095508925922 126.904 > 16 65 I 0.25000000000000 0.25000000000000 0.27088486128874 126.904 > 17 66 I 0.75000000000000 0.25000000000000 0.27088486128874 126.904 > 17 67 I 0.25000000000000 0.75000000000000 0.27088486128874 126.904 > 17 68 I 0.75000000000000 0.75000000000000 0.27088486128874 126.904 > 17 69 I 0.36860800321261 0.36860800321261 0.50000000000000 126.904 > 18 70 I 0.86860800321261 0.36860800321261 0.50000000000000 126.904 > 18 71 I 0.36860800321261 0.86860800321261 0.50000000000000 126.904 > 18 72 I 0.86860800321261 0.86860800321261 0.50000000000000 126.904 > 18 73 I 0.25000000000000 0.25000000000000 0.72911513871126 126.904 > 19 74 I 0.75000000000000 0.25000000000000 0.72911513871126 126.904 > 19 75 I 0.25000000000000 0.75000000000000 0.72911513871126 126.904 > 19 76 I 0.75000000000000 0.75000000000000 0.72911513871126 126.904 > 19 77 I 0.00000000000000 0.25000000000000 0.22904491074078 126.904 > 20 78 I 0.50000000000000 0.25000000000000 0.22904491074078 126.904 > 20 79 I 0.00000000000000 0.75000000000000 0.22904491074078 126.904 > 20 80 I 0.50000000000000 0.75000000000000 0.22904491074078 126.904 > 20 81 I 0.11860800321261 0.11860800321261 0.00000000000000 126.904 > 21 82 I 0.61860800321261 0.11860800321261 0.00000000000000 126.904 > 21 83 I 0.11860800321261 0.61860800321261 0.00000000000000 126.904 > 21 84 I 0.61860800321261 0.61860800321261 0.00000000000000 126.904 > 21 85 I 0.38139199678739 0.38139199678739 0.00000000000000 126.904 > 22 86 I 0.88139199678739 0.38139199678739 0.00000000000000 126.904 > 22 87 I 0.38139199678739 0.88139199678739 0.00000000000000 126.904 > 22 88 I 0.88139199678739 0.88139199678739 0.00000000000000 126.904 > 22 89 I 0.38139199678739 0.11860800321261 0.00000000000000 126.904 > 23 90 I 0.88139199678739 0.11860800321261 0.00000000000000 126.904 > 23 91 I 0.38139199678739 0.61860800321261 0.00000000000000 126.904 > 23 92 I 0.88139199678739 0.61860800321261 0.00000000000000 126.904 > 23 93 I 0.00000000000000 0.25000000000000 0.72904491074078 126.904 > 24 94 I 0.50000000000000 0.25000000000000 0.72904491074078 126.904 > 24 95 I 0.00000000000000 0.75000000000000 0.72904491074078 126.904 > 24 96 I 0.50000000000000 0.75000000000000 0.72904491074078 126.904 > 24 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.4095589 0.0000000 0.0000000 0.0000000 7.4095589 0.0000000 0.0000000 0.0000000 6.5077517 -------------------------- Born effective charges -------------------------- 1 Hg 3.1025636 0.0000000 0.3805189 0.0000000 2.5154226 0.0000000 -0.1961930 0.0000000 2.2284579 2 Hg 2.5154226 0.0000000 0.0000000 0.0000000 3.1025636 0.3805189 0.0000000 -0.1961930 2.2284579 3 Hg 3.1025636 0.0000000 -0.3805189 0.0000000 2.5154226 0.0000000 0.1961930 0.0000000 2.2284579 4 Hg 2.5154226 0.0000000 0.0000000 0.0000000 3.1025636 -0.3805189 0.0000000 0.1961930 2.2284579 5 Hg 3.1025636 0.0000000 -0.3805189 0.0000000 2.5154226 0.0000000 0.1961930 0.0000000 2.2284579 6 Hg 2.5154226 0.0000000 0.0000000 0.0000000 3.1025636 0.3805189 0.0000000 -0.1961930 2.2284579 7 Hg 2.5154226 0.0000000 0.0000000 0.0000000 3.1025636 -0.3805189 0.0000000 0.1961930 2.2284579 8 Hg 3.1025636 0.0000000 0.3805189 0.0000000 2.5154226 0.0000000 -0.1961930 0.0000000 2.2284579 9 I -2.5353733 0.0000000 0.0000000 0.0000000 -0.1621377 0.0000000 0.0000000 0.0000000 -1.2508158 10 I -0.1611899 0.0000000 0.0000000 0.0000000 -2.6839288 0.0000000 0.0000000 0.0000000 -0.9533974 11 I -1.4233357 -0.0982967 -0.5891522 -0.0982967 -1.4233357 -0.5891522 -0.4169219 -0.4169219 -1.1263513 12 I -1.4233357 -0.0982967 0.5891522 -0.0982967 -1.4233357 0.5891522 0.4169219 0.4169219 -1.1263513 13 I -0.1621377 0.0000000 0.0000000 0.0000000 -2.5353733 0.0000000 0.0000000 0.0000000 -1.2508158 14 I -1.4233357 0.0982967 -0.5891522 0.0982967 -1.4233357 0.5891522 -0.4169219 0.4169219 -1.1263513 15 I -1.4233357 -0.0982967 -0.5891522 -0.0982967 -1.4233357 -0.5891522 -0.4169219 -0.4169219 -1.1263513 16 I -2.6839288 0.0000000 0.0000000 0.0000000 -0.1611899 0.0000000 0.0000000 0.0000000 -0.9533974 17 I -0.1621377 0.0000000 0.0000000 0.0000000 -2.5353733 0.0000000 0.0000000 0.0000000 -1.2508158 18 I -1.4233357 0.0982967 0.5891522 0.0982967 -1.4233357 -0.5891522 0.4169219 -0.4169219 -1.1263513 19 I -2.5353733 0.0000000 0.0000000 0.0000000 -0.1621377 0.0000000 0.0000000 0.0000000 -1.2508158 20 I -0.1611899 0.0000000 0.0000000 0.0000000 -2.6839288 0.0000000 0.0000000 0.0000000 -0.9533974 21 I -1.4233357 0.0982967 -0.5891522 0.0982967 -1.4233357 0.5891522 -0.4169219 0.4169219 -1.1263513 22 I -1.4233357 0.0982967 0.5891522 0.0982967 -1.4233357 -0.5891522 0.4169219 -0.4169219 -1.1263513 23 I -1.4233357 -0.0982967 0.5891522 -0.0982967 -1.4233357 0.5891522 0.4169219 0.4169219 -1.1263513 24 I -2.6839288 0.0000000 0.0000000 0.0000000 -0.1611899 0.0000000 0.0000000 0.0000000 -0.9533974 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 288/288 Permutation basis: 10656/10656 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 732 Number of blocks in projector: 736 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: 280 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 214 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 122 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 116 Use standard eigh solver. Tree of FC basis block matrices: - (732, 716), data: False |-- (116, 112), data: True |-- (122, 121), data: True |-- (214, 207), data: True |-- (280, 276), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 240 - Time: 0.543 Solver_block: 200 / 240 - Time: 0.551 Solver_block: 240 / 240 - Time: 0.261 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.365 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 288/288 Permutation basis: 10656/10656 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 732 Number of blocks in projector: 736 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: 280 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 214 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 122 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 116 Use standard eigh solver. Tree of FC basis block matrices: - (732, 716), data: False |-- (116, 112), data: True |-- (122, 121), data: True |-- (214, 207), data: True |-- (280, 276), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 18:11:59]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 18:11:59]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/nmc (137) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.894645570000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.894645570000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.077510990000000 Atomic positions (fractional): 1 Hg 0.25026246676875 0.50000000000000 0.87164192271096 200.590 2 Hg 0.50000000000000 0.74973753323125 0.12835807728904 200.590 3 Hg 0.75026246676875 0.00000000000000 0.62835807728904 200.590 4 Hg 0.50000000000000 0.25026246676875 0.12835807728904 200.590 5 Hg 0.74973753323125 0.50000000000000 0.87164192271096 200.590 6 Hg 0.00000000000000 0.75026246676875 0.37164192271096 200.590 7 Hg 0.00000000000000 0.24973753323125 0.37164192271096 200.590 8 Hg 0.24973753323125 0.00000000000000 0.62835807728904 200.590 9 I 0.00000000000000 0.00000000000000 0.77088486128874 126.904 10 I 0.50000000000000 0.00000000000000 0.27095508925922 126.904 11 I 0.23721600642521 0.76278399357479 0.00000000000000 126.904 12 I 0.73721600642521 0.26278399357479 0.50000000000000 126.904 13 I 0.00000000000000 0.00000000000000 0.22911513871126 126.904 14 I 0.26278399357479 0.26278399357479 0.50000000000000 126.904 15 I 0.26278399357479 0.73721600642521 0.50000000000000 126.904 16 I 0.50000000000000 0.00000000000000 0.77095508925922 126.904 17 I 0.50000000000000 0.50000000000000 0.27088486128874 126.904 18 I 0.73721600642521 0.73721600642521 0.50000000000000 126.904 19 I 0.50000000000000 0.50000000000000 0.72911513871126 126.904 20 I 0.00000000000000 0.50000000000000 0.22904491074078 126.904 21 I 0.23721600642521 0.23721600642521 0.00000000000000 126.904 22 I 0.76278399357479 0.76278399357479 0.00000000000000 126.904 23 I 0.76278399357479 0.23721600642521 0.00000000000000 126.904 24 I 0.00000000000000 0.50000000000000 0.72904491074078 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.789291140000000 0.000000000000000 0.000000000000000 b 0.000000000000000 17.789291140000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.077510990000000 Atomic positions (fractional): 1 Hg 0.12513123338437 0.25000000000000 0.87164192271096 200.590 > 1 2 Hg 0.62513123338437 0.25000000000000 0.87164192271096 200.590 > 1 3 Hg 0.12513123338437 0.75000000000000 0.87164192271096 200.590 > 1 4 Hg 0.62513123338437 0.75000000000000 0.87164192271096 200.590 > 1 5 Hg 0.25000000000000 0.37486876661563 0.12835807728904 200.590 > 5 6 Hg 0.75000000000000 0.37486876661563 0.12835807728904 200.590 > 5 7 Hg 0.25000000000000 0.87486876661563 0.12835807728904 200.590 > 5 8 Hg 0.75000000000000 0.87486876661563 0.12835807728904 200.590 > 5 9 Hg 0.37513123338437 0.00000000000000 0.62835807728904 200.590 > 9 10 Hg 0.87513123338437 0.00000000000000 0.62835807728904 200.590 > 9 11 Hg 0.37513123338437 0.50000000000000 0.62835807728904 200.590 > 9 12 Hg 0.87513123338437 0.50000000000000 0.62835807728904 200.590 > 9 13 Hg 0.25000000000000 0.12513123338437 0.12835807728904 200.590 > 13 14 Hg 0.75000000000000 0.12513123338437 0.12835807728904 200.590 > 13 15 Hg 0.25000000000000 0.62513123338437 0.12835807728904 200.590 > 13 16 Hg 0.75000000000000 0.62513123338437 0.12835807728904 200.590 > 13 17 Hg 0.37486876661563 0.25000000000000 0.87164192271096 200.590 > 17 18 Hg 0.87486876661563 0.25000000000000 0.87164192271096 200.590 > 17 19 Hg 0.37486876661563 0.75000000000000 0.87164192271096 200.590 > 17 20 Hg 0.87486876661563 0.75000000000000 0.87164192271096 200.590 > 17 21 Hg 0.00000000000000 0.37513123338437 0.37164192271096 200.590 > 21 22 Hg 0.50000000000000 0.37513123338437 0.37164192271096 200.590 > 21 23 Hg 0.00000000000000 0.87513123338437 0.37164192271096 200.590 > 21 24 Hg 0.50000000000000 0.87513123338437 0.37164192271096 200.590 > 21 25 Hg 0.00000000000000 0.12486876661563 0.37164192271096 200.590 > 25 26 Hg 0.50000000000000 0.12486876661563 0.37164192271096 200.590 > 25 27 Hg 0.00000000000000 0.62486876661563 0.37164192271096 200.590 > 25 28 Hg 0.50000000000000 0.62486876661563 0.37164192271096 200.590 > 25 29 Hg 0.12486876661563 0.00000000000000 0.62835807728904 200.590 > 29 30 Hg 0.62486876661563 0.00000000000000 0.62835807728904 200.590 > 29 31 Hg 0.12486876661563 0.50000000000000 0.62835807728904 200.590 > 29 32 Hg 0.62486876661563 0.50000000000000 0.62835807728904 200.590 > 29 33 I 0.00000000000000 0.00000000000000 0.77088486128874 126.904 > 33 34 I 0.50000000000000 0.00000000000000 0.77088486128874 126.904 > 33 35 I 0.00000000000000 0.50000000000000 0.77088486128874 126.904 > 33 36 I 0.50000000000000 0.50000000000000 0.77088486128874 126.904 > 33 37 I 0.25000000000000 0.00000000000000 0.27095508925922 126.904 > 37 38 I 0.75000000000000 0.00000000000000 0.27095508925922 126.904 > 37 39 I 0.25000000000000 0.50000000000000 0.27095508925922 126.904 > 37 40 I 0.75000000000000 0.50000000000000 0.27095508925922 126.904 > 37 41 I 0.11860800321261 0.38139199678739 0.00000000000000 126.904 > 41 42 I 0.61860800321261 0.38139199678739 0.00000000000000 126.904 > 41 43 I 0.11860800321261 0.88139199678739 0.00000000000000 126.904 > 41 44 I 0.61860800321261 0.88139199678739 0.00000000000000 126.904 > 41 45 I 0.36860800321261 0.13139199678739 0.50000000000000 126.904 > 45 46 I 0.86860800321261 0.13139199678739 0.50000000000000 126.904 > 45 47 I 0.36860800321261 0.63139199678739 0.50000000000000 126.904 > 45 48 I 0.86860800321261 0.63139199678739 0.50000000000000 126.904 > 45 49 I 0.00000000000000 0.00000000000000 0.22911513871126 126.904 > 49 50 I 0.50000000000000 0.00000000000000 0.22911513871126 126.904 > 49 51 I 0.00000000000000 0.50000000000000 0.22911513871126 126.904 > 49 52 I 0.50000000000000 0.50000000000000 0.22911513871126 126.904 > 49 53 I 0.13139199678739 0.13139199678739 0.50000000000000 126.904 > 53 54 I 0.63139199678739 0.13139199678739 0.50000000000000 126.904 > 53 55 I 0.13139199678739 0.63139199678739 0.50000000000000 126.904 > 53 56 I 0.63139199678739 0.63139199678739 0.50000000000000 126.904 > 53 57 I 0.13139199678739 0.36860800321261 0.50000000000000 126.904 > 57 58 I 0.63139199678739 0.36860800321261 0.50000000000000 126.904 > 57 59 I 0.13139199678739 0.86860800321261 0.50000000000000 126.904 > 57 60 I 0.63139199678739 0.86860800321261 0.50000000000000 126.904 > 57 61 I 0.25000000000000 0.00000000000000 0.77095508925922 126.904 > 61 62 I 0.75000000000000 0.00000000000000 0.77095508925922 126.904 > 61 63 I 0.25000000000000 0.50000000000000 0.77095508925922 126.904 > 61 64 I 0.75000000000000 0.50000000000000 0.77095508925922 126.904 > 61 65 I 0.25000000000000 0.25000000000000 0.27088486128874 126.904 > 65 66 I 0.75000000000000 0.25000000000000 0.27088486128874 126.904 > 65 67 I 0.25000000000000 0.75000000000000 0.27088486128874 126.904 > 65 68 I 0.75000000000000 0.75000000000000 0.27088486128874 126.904 > 65 69 I 0.36860800321261 0.36860800321261 0.50000000000000 126.904 > 69 70 I 0.86860800321261 0.36860800321261 0.50000000000000 126.904 > 69 71 I 0.36860800321261 0.86860800321261 0.50000000000000 126.904 > 69 72 I 0.86860800321261 0.86860800321261 0.50000000000000 126.904 > 69 73 I 0.25000000000000 0.25000000000000 0.72911513871126 126.904 > 73 74 I 0.75000000000000 0.25000000000000 0.72911513871126 126.904 > 73 75 I 0.25000000000000 0.75000000000000 0.72911513871126 126.904 > 73 76 I 0.75000000000000 0.75000000000000 0.72911513871126 126.904 > 73 77 I 0.00000000000000 0.25000000000000 0.22904491074078 126.904 > 77 78 I 0.50000000000000 0.25000000000000 0.22904491074078 126.904 > 77 79 I 0.00000000000000 0.75000000000000 0.22904491074078 126.904 > 77 80 I 0.50000000000000 0.75000000000000 0.22904491074078 126.904 > 77 81 I 0.11860800321261 0.11860800321261 0.00000000000000 126.904 > 81 82 I 0.61860800321261 0.11860800321261 0.00000000000000 126.904 > 81 83 I 0.11860800321261 0.61860800321261 0.00000000000000 126.904 > 81 84 I 0.61860800321261 0.61860800321261 0.00000000000000 126.904 > 81 85 I 0.38139199678739 0.38139199678739 0.00000000000000 126.904 > 85 86 I 0.88139199678739 0.38139199678739 0.00000000000000 126.904 > 85 87 I 0.38139199678739 0.88139199678739 0.00000000000000 126.904 > 85 88 I 0.88139199678739 0.88139199678739 0.00000000000000 126.904 > 85 89 I 0.38139199678739 0.11860800321261 0.00000000000000 126.904 > 89 90 I 0.88139199678739 0.11860800321261 0.00000000000000 126.904 > 89 91 I 0.38139199678739 0.61860800321261 0.00000000000000 126.904 > 89 92 I 0.88139199678739 0.61860800321261 0.00000000000000 126.904 > 89 93 I 0.00000000000000 0.25000000000000 0.72904491074078 126.904 > 93 94 I 0.50000000000000 0.25000000000000 0.72904491074078 126.904 > 93 95 I 0.00000000000000 0.75000000000000 0.72904491074078 126.904 > 93 96 I 0.50000000000000 0.75000000000000 0.72904491074078 126.904 > 93 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.4095589 0.0000000 0.0000000 0.0000000 7.4095589 0.0000000 0.0000000 0.0000000 6.5077517 -------------------------- Born effective charges -------------------------- 1 Hg 3.1025636 0.0000000 0.3805189 0.0000000 2.5154226 0.0000000 -0.1961930 0.0000000 2.2284579 2 Hg 2.5154226 0.0000000 0.0000000 0.0000000 3.1025636 0.3805189 0.0000000 -0.1961930 2.2284579 3 Hg 3.1025636 0.0000000 -0.3805189 0.0000000 2.5154226 0.0000000 0.1961930 0.0000000 2.2284579 4 Hg 2.5154226 0.0000000 0.0000000 0.0000000 3.1025636 -0.3805189 0.0000000 0.1961930 2.2284579 5 Hg 3.1025636 0.0000000 -0.3805189 0.0000000 2.5154226 0.0000000 0.1961930 0.0000000 2.2284579 6 Hg 2.5154226 0.0000000 0.0000000 0.0000000 3.1025636 0.3805189 0.0000000 -0.1961930 2.2284579 7 Hg 2.5154226 0.0000000 0.0000000 0.0000000 3.1025636 -0.3805189 0.0000000 0.1961930 2.2284579 8 Hg 3.1025636 0.0000000 0.3805189 0.0000000 2.5154226 0.0000000 -0.1961930 0.0000000 2.2284579 9 I -2.5353733 0.0000000 0.0000000 0.0000000 -0.1621377 0.0000000 0.0000000 0.0000000 -1.2508158 10 I -0.1611899 0.0000000 0.0000000 0.0000000 -2.6839288 0.0000000 0.0000000 0.0000000 -0.9533974 11 I -1.4233357 -0.0982967 -0.5891522 -0.0982967 -1.4233357 -0.5891522 -0.4169219 -0.4169219 -1.1263513 12 I -1.4233357 -0.0982967 0.5891522 -0.0982967 -1.4233357 0.5891522 0.4169219 0.4169219 -1.1263513 13 I -0.1621377 0.0000000 0.0000000 0.0000000 -2.5353733 0.0000000 0.0000000 0.0000000 -1.2508158 14 I -1.4233357 0.0982967 -0.5891522 0.0982967 -1.4233357 0.5891522 -0.4169219 0.4169219 -1.1263513 15 I -1.4233357 -0.0982967 -0.5891522 -0.0982967 -1.4233357 -0.5891522 -0.4169219 -0.4169219 -1.1263513 16 I -2.6839288 0.0000000 0.0000000 0.0000000 -0.1611899 0.0000000 0.0000000 0.0000000 -0.9533974 17 I -0.1621377 0.0000000 0.0000000 0.0000000 -2.5353733 0.0000000 0.0000000 0.0000000 -1.2508158 18 I -1.4233357 0.0982967 0.5891522 0.0982967 -1.4233357 -0.5891522 0.4169219 -0.4169219 -1.1263513 19 I -2.5353733 0.0000000 0.0000000 0.0000000 -0.1621377 0.0000000 0.0000000 0.0000000 -1.2508158 20 I -0.1611899 0.0000000 0.0000000 0.0000000 -2.6839288 0.0000000 0.0000000 0.0000000 -0.9533974 21 I -1.4233357 0.0982967 -0.5891522 0.0982967 -1.4233357 0.5891522 -0.4169219 0.4169219 -1.1263513 22 I -1.4233357 0.0982967 0.5891522 0.0982967 -1.4233357 -0.5891522 0.4169219 -0.4169219 -1.1263513 23 I -1.4233357 -0.0982967 0.5891522 -0.0982967 -1.4233357 0.5891522 0.4169219 0.4169219 -1.1263513 24 I -2.6839288 0.0000000 0.0000000 0.0000000 -0.1611899 0.0000000 0.0000000 0.0000000 -0.9533974 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 41, 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: -0.00000001 (zzz) -0.00000001 (zzz) -0.00000001 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yz) 0.00000000 (yz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 18:12:10]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 18:12:11]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/nmc (137) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.894645570000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.894645570000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.077510990000000 Atomic positions (fractional): 1 Hg 0.25026246676875 0.50000000000000 0.87164192271096 200.590 2 Hg 0.50000000000000 0.74973753323125 0.12835807728904 200.590 3 Hg 0.75026246676875 0.00000000000000 0.62835807728904 200.590 4 Hg 0.50000000000000 0.25026246676875 0.12835807728904 200.590 5 Hg 0.74973753323125 0.50000000000000 0.87164192271096 200.590 6 Hg 0.00000000000000 0.75026246676875 0.37164192271096 200.590 7 Hg 0.00000000000000 0.24973753323125 0.37164192271096 200.590 8 Hg 0.24973753323125 0.00000000000000 0.62835807728904 200.590 9 I 0.00000000000000 0.00000000000000 0.77088486128874 126.904 10 I 0.50000000000000 0.00000000000000 0.27095508925922 126.904 11 I 0.23721600642521 0.76278399357479 0.00000000000000 126.904 12 I 0.73721600642521 0.26278399357479 0.50000000000000 126.904 13 I 0.00000000000000 0.00000000000000 0.22911513871126 126.904 14 I 0.26278399357479 0.26278399357479 0.50000000000000 126.904 15 I 0.26278399357479 0.73721600642521 0.50000000000000 126.904 16 I 0.50000000000000 0.00000000000000 0.77095508925922 126.904 17 I 0.50000000000000 0.50000000000000 0.27088486128874 126.904 18 I 0.73721600642521 0.73721600642521 0.50000000000000 126.904 19 I 0.50000000000000 0.50000000000000 0.72911513871126 126.904 20 I 0.00000000000000 0.50000000000000 0.22904491074078 126.904 21 I 0.23721600642521 0.23721600642521 0.00000000000000 126.904 22 I 0.76278399357479 0.76278399357479 0.00000000000000 126.904 23 I 0.76278399357479 0.23721600642521 0.00000000000000 126.904 24 I 0.00000000000000 0.50000000000000 0.72904491074078 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.789291140000000 0.000000000000000 0.000000000000000 b 0.000000000000000 17.789291140000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.077510990000000 Atomic positions (fractional): 1 Hg 0.12513123338437 0.25000000000000 0.87164192271096 200.590 > 1 2 Hg 0.62513123338437 0.25000000000000 0.87164192271096 200.590 > 1 3 Hg 0.12513123338437 0.75000000000000 0.87164192271096 200.590 > 1 4 Hg 0.62513123338437 0.75000000000000 0.87164192271096 200.590 > 1 5 Hg 0.25000000000000 0.37486876661563 0.12835807728904 200.590 > 5 6 Hg 0.75000000000000 0.37486876661563 0.12835807728904 200.590 > 5 7 Hg 0.25000000000000 0.87486876661563 0.12835807728904 200.590 > 5 8 Hg 0.75000000000000 0.87486876661563 0.12835807728904 200.590 > 5 9 Hg 0.37513123338437 0.00000000000000 0.62835807728904 200.590 > 9 10 Hg 0.87513123338437 0.00000000000000 0.62835807728904 200.590 > 9 11 Hg 0.37513123338437 0.50000000000000 0.62835807728904 200.590 > 9 12 Hg 0.87513123338437 0.50000000000000 0.62835807728904 200.590 > 9 13 Hg 0.25000000000000 0.12513123338437 0.12835807728904 200.590 > 13 14 Hg 0.75000000000000 0.12513123338437 0.12835807728904 200.590 > 13 15 Hg 0.25000000000000 0.62513123338437 0.12835807728904 200.590 > 13 16 Hg 0.75000000000000 0.62513123338437 0.12835807728904 200.590 > 13 17 Hg 0.37486876661563 0.25000000000000 0.87164192271096 200.590 > 17 18 Hg 0.87486876661563 0.25000000000000 0.87164192271096 200.590 > 17 19 Hg 0.37486876661563 0.75000000000000 0.87164192271096 200.590 > 17 20 Hg 0.87486876661563 0.75000000000000 0.87164192271096 200.590 > 17 21 Hg 0.00000000000000 0.37513123338437 0.37164192271096 200.590 > 21 22 Hg 0.50000000000000 0.37513123338437 0.37164192271096 200.590 > 21 23 Hg 0.00000000000000 0.87513123338437 0.37164192271096 200.590 > 21 24 Hg 0.50000000000000 0.87513123338437 0.37164192271096 200.590 > 21 25 Hg 0.00000000000000 0.12486876661563 0.37164192271096 200.590 > 25 26 Hg 0.50000000000000 0.12486876661563 0.37164192271096 200.590 > 25 27 Hg 0.00000000000000 0.62486876661563 0.37164192271096 200.590 > 25 28 Hg 0.50000000000000 0.62486876661563 0.37164192271096 200.590 > 25 29 Hg 0.12486876661563 0.00000000000000 0.62835807728904 200.590 > 29 30 Hg 0.62486876661563 0.00000000000000 0.62835807728904 200.590 > 29 31 Hg 0.12486876661563 0.50000000000000 0.62835807728904 200.590 > 29 32 Hg 0.62486876661563 0.50000000000000 0.62835807728904 200.590 > 29 33 I 0.00000000000000 0.00000000000000 0.77088486128874 126.904 > 33 34 I 0.50000000000000 0.00000000000000 0.77088486128874 126.904 > 33 35 I 0.00000000000000 0.50000000000000 0.77088486128874 126.904 > 33 36 I 0.50000000000000 0.50000000000000 0.77088486128874 126.904 > 33 37 I 0.25000000000000 0.00000000000000 0.27095508925922 126.904 > 37 38 I 0.75000000000000 0.00000000000000 0.27095508925922 126.904 > 37 39 I 0.25000000000000 0.50000000000000 0.27095508925922 126.904 > 37 40 I 0.75000000000000 0.50000000000000 0.27095508925922 126.904 > 37 41 I 0.11860800321261 0.38139199678739 0.00000000000000 126.904 > 41 42 I 0.61860800321261 0.38139199678739 0.00000000000000 126.904 > 41 43 I 0.11860800321261 0.88139199678739 0.00000000000000 126.904 > 41 44 I 0.61860800321261 0.88139199678739 0.00000000000000 126.904 > 41 45 I 0.36860800321261 0.13139199678739 0.50000000000000 126.904 > 45 46 I 0.86860800321261 0.13139199678739 0.50000000000000 126.904 > 45 47 I 0.36860800321261 0.63139199678739 0.50000000000000 126.904 > 45 48 I 0.86860800321261 0.63139199678739 0.50000000000000 126.904 > 45 49 I 0.00000000000000 0.00000000000000 0.22911513871126 126.904 > 49 50 I 0.50000000000000 0.00000000000000 0.22911513871126 126.904 > 49 51 I 0.00000000000000 0.50000000000000 0.22911513871126 126.904 > 49 52 I 0.50000000000000 0.50000000000000 0.22911513871126 126.904 > 49 53 I 0.13139199678739 0.13139199678739 0.50000000000000 126.904 > 53 54 I 0.63139199678739 0.13139199678739 0.50000000000000 126.904 > 53 55 I 0.13139199678739 0.63139199678739 0.50000000000000 126.904 > 53 56 I 0.63139199678739 0.63139199678739 0.50000000000000 126.904 > 53 57 I 0.13139199678739 0.36860800321261 0.50000000000000 126.904 > 57 58 I 0.63139199678739 0.36860800321261 0.50000000000000 126.904 > 57 59 I 0.13139199678739 0.86860800321261 0.50000000000000 126.904 > 57 60 I 0.63139199678739 0.86860800321261 0.50000000000000 126.904 > 57 61 I 0.25000000000000 0.00000000000000 0.77095508925922 126.904 > 61 62 I 0.75000000000000 0.00000000000000 0.77095508925922 126.904 > 61 63 I 0.25000000000000 0.50000000000000 0.77095508925922 126.904 > 61 64 I 0.75000000000000 0.50000000000000 0.77095508925922 126.904 > 61 65 I 0.25000000000000 0.25000000000000 0.27088486128874 126.904 > 65 66 I 0.75000000000000 0.25000000000000 0.27088486128874 126.904 > 65 67 I 0.25000000000000 0.75000000000000 0.27088486128874 126.904 > 65 68 I 0.75000000000000 0.75000000000000 0.27088486128874 126.904 > 65 69 I 0.36860800321261 0.36860800321261 0.50000000000000 126.904 > 69 70 I 0.86860800321261 0.36860800321261 0.50000000000000 126.904 > 69 71 I 0.36860800321261 0.86860800321261 0.50000000000000 126.904 > 69 72 I 0.86860800321261 0.86860800321261 0.50000000000000 126.904 > 69 73 I 0.25000000000000 0.25000000000000 0.72911513871126 126.904 > 73 74 I 0.75000000000000 0.25000000000000 0.72911513871126 126.904 > 73 75 I 0.25000000000000 0.75000000000000 0.72911513871126 126.904 > 73 76 I 0.75000000000000 0.75000000000000 0.72911513871126 126.904 > 73 77 I 0.00000000000000 0.25000000000000 0.22904491074078 126.904 > 77 78 I 0.50000000000000 0.25000000000000 0.22904491074078 126.904 > 77 79 I 0.00000000000000 0.75000000000000 0.22904491074078 126.904 > 77 80 I 0.50000000000000 0.75000000000000 0.22904491074078 126.904 > 77 81 I 0.11860800321261 0.11860800321261 0.00000000000000 126.904 > 81 82 I 0.61860800321261 0.11860800321261 0.00000000000000 126.904 > 81 83 I 0.11860800321261 0.61860800321261 0.00000000000000 126.904 > 81 84 I 0.61860800321261 0.61860800321261 0.00000000000000 126.904 > 81 85 I 0.38139199678739 0.38139199678739 0.00000000000000 126.904 > 85 86 I 0.88139199678739 0.38139199678739 0.00000000000000 126.904 > 85 87 I 0.38139199678739 0.88139199678739 0.00000000000000 126.904 > 85 88 I 0.88139199678739 0.88139199678739 0.00000000000000 126.904 > 85 89 I 0.38139199678739 0.11860800321261 0.00000000000000 126.904 > 89 90 I 0.88139199678739 0.11860800321261 0.00000000000000 126.904 > 89 91 I 0.38139199678739 0.61860800321261 0.00000000000000 126.904 > 89 92 I 0.88139199678739 0.61860800321261 0.00000000000000 126.904 > 89 93 I 0.00000000000000 0.25000000000000 0.72904491074078 126.904 > 93 94 I 0.50000000000000 0.25000000000000 0.72904491074078 126.904 > 93 95 I 0.00000000000000 0.75000000000000 0.72904491074078 126.904 > 93 96 I 0.50000000000000 0.75000000000000 0.72904491074078 126.904 > 93 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 7.4095589 0.0000000 0.0000000 0.0000000 7.4095589 0.0000000 0.0000000 0.0000000 6.5077517 -------------------------- Born effective charges -------------------------- 1 Hg 3.1025636 0.0000000 0.3805189 0.0000000 2.5154226 0.0000000 -0.1961930 0.0000000 2.2284579 2 Hg 2.5154226 0.0000000 0.0000000 0.0000000 3.1025636 0.3805189 0.0000000 -0.1961930 2.2284579 3 Hg 3.1025636 0.0000000 -0.3805189 0.0000000 2.5154226 0.0000000 0.1961930 0.0000000 2.2284579 4 Hg 2.5154226 0.0000000 0.0000000 0.0000000 3.1025636 -0.3805189 0.0000000 0.1961930 2.2284579 5 Hg 3.1025636 0.0000000 -0.3805189 0.0000000 2.5154226 0.0000000 0.1961930 0.0000000 2.2284579 6 Hg 2.5154226 0.0000000 0.0000000 0.0000000 3.1025636 0.3805189 0.0000000 -0.1961930 2.2284579 7 Hg 2.5154226 0.0000000 0.0000000 0.0000000 3.1025636 -0.3805189 0.0000000 0.1961930 2.2284579 8 Hg 3.1025636 0.0000000 0.3805189 0.0000000 2.5154226 0.0000000 -0.1961930 0.0000000 2.2284579 9 I -2.5353733 0.0000000 0.0000000 0.0000000 -0.1621377 0.0000000 0.0000000 0.0000000 -1.2508158 10 I -0.1611899 0.0000000 0.0000000 0.0000000 -2.6839288 0.0000000 0.0000000 0.0000000 -0.9533974 11 I -1.4233357 -0.0982967 -0.5891522 -0.0982967 -1.4233357 -0.5891522 -0.4169219 -0.4169219 -1.1263513 12 I -1.4233357 -0.0982967 0.5891522 -0.0982967 -1.4233357 0.5891522 0.4169219 0.4169219 -1.1263513 13 I -0.1621377 0.0000000 0.0000000 0.0000000 -2.5353733 0.0000000 0.0000000 0.0000000 -1.2508158 14 I -1.4233357 0.0982967 -0.5891522 0.0982967 -1.4233357 0.5891522 -0.4169219 0.4169219 -1.1263513 15 I -1.4233357 -0.0982967 -0.5891522 -0.0982967 -1.4233357 -0.5891522 -0.4169219 -0.4169219 -1.1263513 16 I -2.6839288 0.0000000 0.0000000 0.0000000 -0.1611899 0.0000000 0.0000000 0.0000000 -0.9533974 17 I -0.1621377 0.0000000 0.0000000 0.0000000 -2.5353733 0.0000000 0.0000000 0.0000000 -1.2508158 18 I -1.4233357 0.0982967 0.5891522 0.0982967 -1.4233357 -0.5891522 0.4169219 -0.4169219 -1.1263513 19 I -2.5353733 0.0000000 0.0000000 0.0000000 -0.1621377 0.0000000 0.0000000 0.0000000 -1.2508158 20 I -0.1611899 0.0000000 0.0000000 0.0000000 -2.6839288 0.0000000 0.0000000 0.0000000 -0.9533974 21 I -1.4233357 0.0982967 -0.5891522 0.0982967 -1.4233357 0.5891522 -0.4169219 0.4169219 -1.1263513 22 I -1.4233357 0.0982967 0.5891522 0.0982967 -1.4233357 -0.5891522 0.4169219 -0.4169219 -1.1263513 23 I -1.4233357 -0.0982967 0.5891522 -0.0982967 -1.4233357 0.5891522 0.4169219 0.4169219 -1.1263513 24 I -2.6839288 0.0000000 0.0000000 0.0000000 -0.1611899 0.0000000 0.0000000 0.0000000 -0.9533974 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (zzz) -0.00000001 (zzz) -0.00000001 (zzz) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 6 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.42, Number of G-points: 311, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/30) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.465 ( 0.000 0.000 -0.000) 0.000 0.465 ( -0.000 0.000 0.000) 0.000 0.526 ( 0.000 0.000 0.000) 0.000 0.538 ( -0.000 0.000 0.000) 0.000 0.538 ( 0.000 0.000 0.000) 0.000 0.558 ( -0.000 0.000 0.000) 0.000 0.565 ( -0.000 0.000 0.000) 0.000 0.565 ( -0.000 0.000 -0.000) 0.000 0.619 ( 0.000 0.000 0.000) 0.000 0.629 ( 0.000 0.000 -0.000) 0.000 0.629 ( 0.000 -0.000 -0.000) 0.000 0.714 ( 0.000 -0.000 0.000) 0.000 0.744 ( 0.000 -0.000 0.000) 0.000 0.745 ( 0.000 -0.000 -0.000) 0.000 0.745 ( 0.000 -0.000 -0.000) 0.000 0.771 ( -0.000 0.000 0.000) 0.000 0.828 ( 0.000 0.000 -0.000) 0.000 0.828 ( 0.000 -0.000 0.000) 0.000 0.853 ( 0.000 0.000 0.000) 0.000 0.870 ( -0.000 0.000 0.000) 0.000 0.944 ( 0.000 0.000 0.000) 0.000 0.944 ( 0.000 0.000 0.000) 0.000 1.021 ( 0.000 -0.000 0.000) 0.000 1.033 ( 0.000 0.000 0.000) 0.000 1.033 ( 0.000 -0.000 0.000) 0.000 1.074 ( 0.000 0.000 0.000) 0.000 1.074 ( 0.000 0.000 0.000) 0.000 1.095 ( 0.000 -0.000 0.000) 0.000 1.154 ( 0.000 0.000 0.000) 0.000 1.303 ( -0.000 0.000 0.000) 0.000 1.303 ( -0.000 0.000 0.000) 0.000 1.353 ( 0.000 0.000 0.000) 0.000 1.363 ( 0.000 -0.000 -0.000) 0.000 1.363 ( 0.000 0.000 0.000) 0.000 1.443 ( 0.000 0.000 0.000) 0.000 1.444 ( 0.000 -0.000 0.000) 0.000 1.455 ( 0.000 0.000 0.000) 0.000 3.099 ( 0.000 0.000 0.000) 0.000 3.162 ( 0.000 -0.000 0.000) 0.000 3.221 ( -0.000 0.000 0.000) 0.000 3.221 ( 0.000 0.000 0.000) 0.000 3.272 ( 0.000 -0.000 -0.000) 0.000 3.272 ( -0.000 0.000 0.000) 0.000 3.279 ( 0.000 0.000 0.000) 0.000 3.286 ( 0.000 0.000 0.000) 0.000 3.331 ( 0.000 0.000 -0.000) 0.000 3.331 ( -0.000 0.000 0.000) 0.000 3.348 ( -0.000 0.000 0.000) 0.000 3.348 ( 0.000 0.000 0.000) 0.000 3.497 ( 0.000 -0.000 0.000) 0.000 3.512 ( 0.000 -0.000 0.000) 0.000 3.543 ( -0.000 0.000 0.000) 0.000 3.544 ( -0.000 0.000 0.000) 0.000 3.554 ( -0.000 0.000 0.000) 0.000 3.554 ( 0.000 -0.000 0.000) 0.000 3.555 ( 0.000 -0.000 0.000) 0.000 3.563 ( 0.000 -0.000 0.000) 0.000 3.571 ( 0.000 0.000 0.000) 0.000 3.603 ( -0.000 0.000 0.000) 0.000 3.647 ( 0.000 -0.000 -0.000) 0.000 3.647 ( 0.000 0.000 -0.000) 0.000 3.647 ( -0.000 0.000 0.000) 0.000 3.725 ( -0.000 0.000 0.000) 0.000 3.791 ( 0.000 0.000 0.000) 0.000 3.857 ( -0.000 0.000 0.000) 0.000 3.934 ( -0.000 0.000 0.000) 0.000 3.934 ( 0.000 0.000 0.000) 0.000 3.978 ( -0.000 0.000 0.000) 0.000 3.978 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/30) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.130 ( 6.918 0.000 0.000) 6.918 0.158 ( 9.054 0.000 0.000) 9.054 0.326 ( 15.014 0.000 0.000) 15.014 0.464 ( 0.534 0.000 0.000) 0.534 0.489 ( 2.085 0.000 0.000) 2.085 0.518 ( -1.971 0.000 0.000) 1.971 0.540 ( 0.549 0.000 0.000) 0.549 0.558 ( -0.135 0.000 0.000) 0.135 0.589 ( 2.467 0.000 0.000) 2.467 0.596 ( -0.516 0.000 0.000) 0.516 0.609 ( 4.940 0.000 0.000) 4.940 0.633 ( 0.154 0.000 0.000) 0.154 0.652 ( 8.936 0.000 0.000) 8.936 0.676 ( 2.443 0.000 0.000) 2.443 0.728 ( -1.436 0.000 0.000) 1.436 0.732 ( 1.771 0.000 0.000) 1.771 0.764 ( 1.674 0.000 0.000) 1.674 0.765 ( 0.651 0.000 0.000) 0.651 0.800 ( 2.693 0.000 0.000) 2.693 0.822 ( -0.553 0.000 0.000) 0.553 0.843 ( 1.568 0.000 0.000) 1.568 0.860 ( 0.688 0.000 0.000) 0.688 0.867 ( -0.406 0.000 0.000) 0.406 0.946 ( 0.294 0.000 0.000) 0.294 0.986 ( -0.144 0.000 0.000) 0.144 1.007 ( -1.448 0.000 0.000) 1.448 1.021 ( -1.177 0.000 0.000) 1.177 1.062 ( -1.042 0.000 0.000) 1.042 1.066 ( -0.809 0.000 0.000) 0.809 1.074 ( -0.766 0.000 0.000) 0.766 1.079 ( -0.013 0.000 0.000) 0.013 1.159 ( 0.528 0.000 0.000) 0.528 1.288 ( -1.435 0.000 0.000) 1.435 1.311 ( -0.765 0.000 0.000) 0.765 1.335 ( -2.578 0.000 0.000) 2.578 1.343 ( -1.932 0.000 0.000) 1.932 1.363 ( 0.624 0.000 0.000) 0.624 1.426 ( -1.679 0.000 0.000) 1.679 1.440 ( -1.460 0.000 0.000) 1.460 1.445 ( -0.011 0.000 0.000) 0.011 3.097 ( 0.010 0.000 0.000) 0.010 3.152 ( -0.919 0.000 0.000) 0.919 3.221 ( 0.007 0.000 0.000) 0.007 3.257 ( -2.184 0.000 0.000) 2.184 3.263 ( -0.888 0.000 0.000) 0.888 3.271 ( -0.838 0.000 0.000) 0.838 3.299 ( 0.992 0.000 0.000) 0.992 3.315 ( -1.971 0.000 0.000) 1.971 3.322 ( -0.701 0.000 0.000) 0.701 3.334 ( -1.211 0.000 0.000) 1.211 3.374 ( 4.870 0.000 0.000) 4.870 3.506 ( 0.468 0.000 0.000) 0.468 3.519 ( 0.490 0.000 0.000) 0.490 3.530 ( -0.015 0.000 0.000) 0.015 3.554 ( 0.922 0.000 0.000) 0.922 3.556 ( -0.306 0.000 0.000) 0.306 3.560 ( 0.625 0.000 0.000) 0.625 3.569 ( -0.694 0.000 0.000) 0.694 3.572 ( 1.891 0.000 0.000) 1.891 3.580 ( 1.894 0.000 0.000) 1.894 3.603 ( 0.611 0.000 0.000) 0.611 3.622 ( -1.798 0.000 0.000) 1.798 3.643 ( -0.405 0.000 0.000) 0.405 3.654 ( 3.751 0.000 0.000) 3.751 3.725 ( -0.401 0.000 0.000) 0.401 3.771 ( -1.880 0.000 0.000) 1.880 3.787 ( -0.005 0.000 0.000) 0.005 3.873 ( 1.232 0.000 0.000) 1.232 3.931 ( -0.240 0.000 0.000) 0.240 3.970 ( -0.783 0.000 0.000) 0.783 3.977 ( -0.107 0.000 0.000) 0.107 3.982 ( -1.265 0.000 0.000) 1.265 ======================= Grid point 2 (3/30) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.257 ( 6.479 0.000 0.000) 6.479 0.336 ( 9.619 0.000 0.000) 9.619 0.459 ( -4.039 0.000 0.000) 4.039 0.496 ( 2.721 0.000 0.000) 2.721 0.506 ( 3.372 0.000 0.000) 3.372 0.530 ( 2.145 0.000 0.000) 2.145 0.555 ( 1.014 0.000 0.000) 1.014 0.555 ( -0.108 0.000 0.000) 0.108 0.606 ( 0.264 0.000 0.000) 0.264 0.622 ( -1.571 0.000 0.000) 1.571 0.634 ( 2.107 0.000 0.000) 2.107 0.697 ( -1.716 0.000 0.000) 1.716 0.722 ( 6.598 0.000 0.000) 6.598 0.731 ( 4.373 0.000 0.000) 4.373 0.770 ( 1.841 0.000 0.000) 1.841 0.774 ( 2.687 0.000 0.000) 2.687 0.781 ( 1.220 0.000 0.000) 1.220 0.792 ( 0.853 0.000 0.000) 0.853 0.815 ( 0.118 0.000 0.000) 0.118 0.851 ( -1.180 0.000 0.000) 1.180 0.861 ( 3.231 0.000 0.000) 3.231 0.882 ( 1.722 0.000 0.000) 1.722 0.887 ( 2.277 0.000 0.000) 2.277 0.955 ( -2.819 0.000 0.000) 2.819 0.957 ( 0.171 0.000 0.000) 0.171 0.972 ( -1.945 0.000 0.000) 1.945 0.996 ( -0.738 0.000 0.000) 0.738 1.040 ( -1.274 0.000 0.000) 1.274 1.040 ( -1.589 0.000 0.000) 1.589 1.046 ( -1.295 0.000 0.000) 1.295 1.124 ( 3.406 0.000 0.000) 3.406 1.175 ( 1.269 0.000 0.000) 1.269 1.261 ( -1.013 0.000 0.000) 1.013 1.281 ( -2.721 0.000 0.000) 2.721 1.298 ( -1.019 0.000 0.000) 1.019 1.298 ( -2.552 0.000 0.000) 2.552 1.364 ( -0.368 0.000 0.000) 0.368 1.404 ( -0.013 0.000 0.000) 0.013 1.407 ( -1.910 0.000 0.000) 1.910 1.438 ( -0.738 0.000 0.000) 0.738 3.107 ( 1.044 0.000 0.000) 1.044 3.136 ( -0.591 0.000 0.000) 0.591 3.218 ( -1.759 0.000 0.000) 1.759 3.222 ( 0.153 0.000 0.000) 0.153 3.242 ( -2.282 0.000 0.000) 2.282 3.244 ( -1.021 0.000 0.000) 1.021 3.284 ( -0.846 0.000 0.000) 0.846 3.297 ( -0.792 0.000 0.000) 0.792 3.310 ( -0.490 0.000 0.000) 0.490 3.314 ( -0.822 0.000 0.000) 0.822 3.472 ( 3.963 0.000 0.000) 3.963 3.508 ( 0.076 0.000 0.000) 0.076 3.528 ( 0.444 0.000 0.000) 0.444 3.542 ( -1.378 0.000 0.000) 1.378 3.547 ( -0.556 0.000 0.000) 0.556 3.553 ( 1.818 0.000 0.000) 1.818 3.576 ( -2.537 0.000 0.000) 2.537 3.577 ( 1.431 0.000 0.000) 1.431 3.593 ( 1.918 0.000 0.000) 1.918 3.612 ( 1.921 0.000 0.000) 1.921 3.614 ( 1.117 0.000 0.000) 1.117 3.631 ( 2.511 0.000 0.000) 2.511 3.633 ( -0.499 0.000 0.000) 0.499 3.712 ( 0.107 0.000 0.000) 0.107 3.714 ( 0.263 0.000 0.000) 0.263 3.742 ( 0.496 0.000 0.000) 0.496 3.800 ( 1.124 0.000 0.000) 1.124 3.882 ( -1.163 0.000 0.000) 1.163 3.928 ( 0.030 0.000 0.000) 0.030 3.952 ( -1.056 0.000 0.000) 1.056 3.953 ( -1.122 0.000 0.000) 1.122 3.971 ( -0.663 0.000 0.000) 0.663 ======================= Grid point 3 (4/30) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.370 ( -5.481 0.000 0.000) 5.481 0.370 ( 5.481 0.000 0.000) 5.481 0.488 ( -5.272 0.000 0.000) 5.272 0.488 ( 5.272 0.000 0.000) 5.272 0.545 ( -1.585 0.000 0.000) 1.585 0.545 ( 1.585 0.000 0.000) 1.585 0.570 ( -2.481 0.000 0.000) 2.481 0.570 ( 2.481 0.000 0.000) 2.481 0.581 ( -2.127 0.000 0.000) 2.127 0.581 ( 2.127 0.000 0.000) 2.127 0.667 ( -1.527 0.000 0.000) 1.527 0.667 ( 1.527 0.000 0.000) 1.527 0.783 ( -0.752 0.000 0.000) 0.752 0.783 ( 0.752 0.000 0.000) 0.752 0.792 ( -0.639 0.000 0.000) 0.639 0.792 ( 0.639 0.000 0.000) 0.639 0.828 ( -1.683 0.000 0.000) 1.683 0.828 ( 1.683 0.000 0.000) 1.683 0.829 ( -1.121 0.000 0.000) 1.121 0.829 ( 1.121 0.000 0.000) 1.121 0.868 ( -1.351 0.000 0.000) 1.351 0.868 ( 1.351 0.000 0.000) 1.351 0.924 ( -2.611 0.000 0.000) 2.611 0.924 ( 2.611 0.000 0.000) 2.611 0.945 ( -1.717 0.000 0.000) 1.717 0.945 ( 1.717 0.000 0.000) 1.717 1.017 ( -1.802 0.000 0.000) 1.802 1.017 ( 1.802 0.000 0.000) 1.802 1.025 ( -0.023 0.000 0.000) 0.023 1.025 ( 0.023 0.000 0.000) 0.023 1.180 ( -1.880 0.000 0.000) 1.880 1.180 ( 1.880 0.000 0.000) 1.880 1.261 ( -1.107 0.000 0.000) 1.107 1.261 ( 1.107 0.000 0.000) 1.107 1.265 ( -1.585 0.000 0.000) 1.585 1.265 ( 1.585 0.000 0.000) 1.585 1.374 ( -1.414 0.000 0.000) 1.414 1.374 ( 1.414 0.000 0.000) 1.414 1.419 ( -1.165 0.000 0.000) 1.165 1.419 ( 1.165 0.000 0.000) 1.165 3.127 ( -0.718 0.000 0.000) 0.718 3.127 ( 0.718 0.000 0.000) 0.718 3.206 ( -0.867 0.000 0.000) 0.867 3.206 ( 0.867 0.000 0.000) 0.867 3.229 ( -0.573 0.000 0.000) 0.573 3.229 ( 0.573 0.000 0.000) 0.573 3.282 ( -0.495 0.000 0.000) 0.495 3.282 ( 0.495 0.000 0.000) 0.495 3.306 ( -0.042 0.000 0.000) 0.042 3.306 ( 0.042 0.000 0.000) 0.042 3.511 ( -0.154 0.000 0.000) 0.154 3.511 ( 0.154 0.000 0.000) 0.154 3.534 ( -1.331 0.000 0.000) 1.331 3.534 ( 1.331 0.000 0.000) 1.331 3.537 ( -0.531 0.000 0.000) 0.531 3.537 ( 0.531 0.000 0.000) 0.531 3.590 ( -1.669 0.000 0.000) 1.669 3.590 ( 1.669 0.000 0.000) 1.669 3.604 ( -1.358 0.000 0.000) 1.358 3.604 ( 1.358 0.000 0.000) 1.358 3.634 ( -0.280 0.000 0.000) 0.280 3.634 ( 0.280 0.000 0.000) 0.280 3.680 ( -2.291 0.000 0.000) 2.291 3.680 ( 2.291 0.000 0.000) 2.291 3.752 ( -1.800 0.000 0.000) 1.800 3.752 ( 1.800 0.000 0.000) 1.800 3.829 ( -2.753 0.000 0.000) 2.753 3.829 ( 2.753 0.000 0.000) 2.753 3.935 ( -0.671 0.000 0.000) 0.671 3.935 ( 0.671 0.000 0.000) 0.671 3.955 ( -0.832 0.000 0.000) 0.832 3.955 ( 0.832 0.000 0.000) 0.832 ======================= Grid point 8 (5/30) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.202 ( 4.979 4.979 0.000) 7.041 0.273 ( 6.538 6.538 0.000) 9.246 0.405 ( 8.810 8.810 0.000) 12.460 0.469 ( 0.578 0.578 0.000) 0.817 0.492 ( 0.990 0.990 0.000) 1.401 0.536 ( -2.821 -2.821 0.000) 3.990 0.557 ( 1.513 1.513 0.000) 2.140 0.567 ( -0.163 -0.163 0.000) 0.230 0.611 ( 1.796 1.796 0.000) 2.540 0.619 ( 2.748 2.748 0.000) 3.887 0.629 ( 3.206 3.206 0.000) 4.534 0.646 ( 0.739 0.739 0.000) 1.045 0.652 ( 4.459 4.459 0.000) 6.306 0.689 ( 1.678 1.678 0.000) 2.374 0.740 ( -0.297 -0.297 0.000) 0.419 0.743 ( 0.927 0.927 0.000) 1.311 0.746 ( 0.364 0.364 0.000) 0.515 0.799 ( 2.001 2.001 0.000) 2.829 0.809 ( 1.878 1.878 0.000) 2.656 0.842 ( 0.952 0.952 0.000) 1.347 0.857 ( 2.497 2.497 0.000) 3.531 0.867 ( 0.673 0.673 0.000) 0.952 0.871 ( 0.284 0.284 0.000) 0.401 0.962 ( 0.224 0.224 0.000) 0.317 0.998 ( -0.889 -0.889 0.000) 1.257 1.000 ( 0.840 0.840 0.000) 1.188 1.005 ( -0.350 -0.350 0.000) 0.495 1.048 ( -1.099 -1.099 0.000) 1.554 1.059 ( -0.845 -0.845 0.000) 1.195 1.059 ( -1.673 -1.673 0.000) 2.366 1.063 ( -0.350 -0.350 0.000) 0.495 1.162 ( 0.262 0.262 0.000) 0.371 1.282 ( -1.891 -1.891 0.000) 2.674 1.290 ( -0.458 -0.458 0.000) 0.647 1.319 ( -1.656 -1.656 0.000) 2.342 1.325 ( -1.938 -1.938 0.000) 2.741 1.365 ( 0.169 0.169 0.000) 0.239 1.406 ( -1.921 -1.921 0.000) 2.716 1.423 ( -1.668 -1.668 0.000) 2.358 1.435 ( -0.914 -0.914 0.000) 1.293 3.095 ( -0.020 -0.020 0.000) 0.028 3.142 ( -0.837 -0.837 0.000) 1.183 3.235 ( -1.659 -1.659 0.000) 2.347 3.239 ( -0.030 -0.030 0.000) 0.043 3.268 ( -0.989 -0.989 0.000) 1.398 3.294 ( 1.132 1.132 0.000) 1.600 3.296 ( -1.758 -1.758 0.000) 2.486 3.305 ( 0.900 0.900 0.000) 1.272 3.321 ( -0.593 -0.593 0.000) 0.839 3.349 ( 0.616 0.616 0.000) 0.872 3.389 ( 3.799 3.799 0.000) 5.373 3.501 ( -0.323 -0.323 0.000) 0.456 3.516 ( -0.292 -0.292 0.000) 0.414 3.517 ( -1.168 -1.168 0.000) 1.652 3.554 ( -0.694 -0.694 0.000) 0.982 3.557 ( -0.180 -0.180 0.000) 0.255 3.573 ( 1.424 1.424 0.000) 2.014 3.586 ( 1.123 1.123 0.000) 1.588 3.588 ( 1.324 1.324 0.000) 1.872 3.596 ( 1.545 1.545 0.000) 2.184 3.600 ( -0.616 -0.616 0.000) 0.872 3.608 ( 1.142 1.142 0.000) 1.615 3.642 ( 1.164 1.164 0.000) 1.646 3.683 ( 1.280 1.280 0.000) 1.810 3.733 ( 0.501 0.501 0.000) 0.708 3.777 ( -0.587 -0.587 0.000) 0.830 3.816 ( -1.340 -1.340 0.000) 1.895 3.816 ( 0.492 0.492 0.000) 0.696 3.921 ( -0.833 -0.833 0.000) 1.178 3.967 ( -0.555 -0.555 0.000) 0.784 3.972 ( -0.427 -0.427 0.000) 0.605 3.972 ( -1.060 -1.060 0.000) 1.500 ======================= Grid point 9 (6/30) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.330 ( 7.743 0.404 0.000) 7.754 0.365 ( 4.312 7.287 0.000) 8.467 0.494 ( 0.462 0.032 0.000) 0.463 0.508 ( 0.121 -4.534 0.000) 4.536 0.510 ( 1.915 1.168 0.000) 2.243 0.524 ( 0.886 1.992 0.000) 2.181 0.548 ( -1.236 4.329 0.000) 4.502 0.580 ( 1.294 0.319 0.000) 1.332 0.616 ( 0.048 4.200 0.000) 4.200 0.660 ( 1.968 2.860 0.000) 3.472 0.668 ( -0.015 1.954 0.000) 1.954 0.700 ( 0.380 0.417 0.000) 0.564 0.719 ( 5.706 -0.213 0.000) 5.710 0.722 ( -0.456 0.048 0.000) 0.459 0.741 ( 1.045 -0.506 0.000) 1.161 0.776 ( 2.708 0.598 0.000) 2.773 0.787 ( 4.461 0.491 0.000) 4.488 0.838 ( 1.406 2.963 0.000) 3.280 0.855 ( 0.291 2.794 0.000) 2.809 0.860 ( 3.034 0.664 0.000) 3.105 0.872 ( -0.316 1.761 0.000) 1.789 0.883 ( 0.883 0.221 0.000) 0.910 0.912 ( 1.869 2.194 0.000) 2.882 0.936 ( -2.566 -1.739 0.000) 3.100 0.978 ( -1.037 0.677 0.000) 1.238 0.991 ( 0.404 2.812 0.000) 2.841 1.000 ( -2.100 0.767 0.000) 2.236 1.030 ( -0.812 -0.840 0.000) 1.168 1.031 ( -0.631 -0.727 0.000) 0.963 1.041 ( -0.672 -0.047 0.000) 0.674 1.111 ( 4.431 -1.048 0.000) 4.554 1.173 ( 1.079 -0.356 0.000) 1.136 1.247 ( -1.240 -1.754 0.000) 2.148 1.271 ( -2.989 -1.223 0.000) 3.230 1.283 ( -0.711 -0.986 0.000) 1.215 1.287 ( -2.027 -1.024 0.000) 2.271 1.354 ( -1.262 -1.012 0.000) 1.617 1.381 ( -0.058 -2.221 0.000) 2.222 1.386 ( -2.019 -2.063 0.000) 2.886 1.414 ( -1.253 -2.337 0.000) 2.652 3.103 ( 0.894 -0.130 0.000) 0.904 3.128 ( -0.570 -0.583 0.000) 0.815 3.204 ( -1.270 -0.895 0.000) 1.554 3.228 ( -1.222 -0.612 0.000) 1.366 3.250 ( -0.773 -1.143 0.000) 1.380 3.255 ( -1.770 -0.541 0.000) 1.851 3.293 ( -0.529 0.644 0.000) 0.833 3.303 ( -0.782 0.756 0.000) 1.088 3.323 ( 0.214 2.719 0.000) 2.728 3.340 ( -0.749 3.235 0.000) 3.321 3.479 ( 2.784 0.480 0.000) 2.825 3.495 ( -0.459 -1.179 0.000) 1.265 3.506 ( 0.247 -1.988 0.000) 2.003 3.513 ( 0.305 -0.463 0.000) 0.555 3.537 ( -0.761 -0.455 0.000) 0.887 3.565 ( 1.571 -0.942 0.000) 1.832 3.567 ( -1.674 -0.809 0.000) 1.859 3.601 ( 0.634 2.133 0.000) 2.225 3.606 ( 1.543 1.112 0.000) 1.902 3.628 ( 1.067 1.706 0.000) 2.012 3.631 ( 2.059 2.014 0.000) 2.880 3.646 ( -0.373 2.005 0.000) 2.040 3.648 ( 3.083 1.397 0.000) 3.385 3.728 ( -0.260 1.600 0.000) 1.622 3.730 ( 2.813 0.029 0.000) 2.814 3.746 ( -2.970 1.485 0.000) 3.321 3.786 ( 1.286 -1.286 0.000) 1.819 3.868 ( 1.143 -1.687 0.000) 2.038 3.900 ( -0.872 -1.985 0.000) 2.168 3.947 ( -1.204 -0.746 0.000) 1.416 3.950 ( -1.025 -0.287 0.000) 1.064 3.960 ( -1.032 -1.085 0.000) 1.497 ======================= Grid point 10 (7/30) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.430 ( -0.826 2.348 0.000) 2.489 0.430 ( 0.826 2.348 0.000) 2.489 0.482 ( -2.259 0.595 0.000) 2.336 0.482 ( 2.259 0.595 0.000) 2.336 0.529 ( -0.684 -0.110 0.000) 0.693 0.529 ( 0.684 -0.110 0.000) 0.693 0.572 ( -2.430 1.275 0.000) 2.744 0.572 ( 2.430 1.275 0.000) 2.744 0.628 ( -2.008 2.975 0.000) 3.589 0.628 ( 2.008 2.975 0.000) 3.589 0.688 ( -1.121 2.530 0.000) 2.767 0.688 ( 1.121 2.530 0.000) 2.767 0.739 ( -0.722 -2.085 0.000) 2.207 0.739 ( 0.722 -2.085 0.000) 2.207 0.816 ( -2.658 -0.423 0.000) 2.692 0.816 ( 2.658 -0.423 0.000) 2.692 0.852 ( -0.322 3.278 0.000) 3.294 0.852 ( 0.322 3.278 0.000) 3.294 0.856 ( -2.756 1.706 0.000) 3.241 0.856 ( 2.756 1.706 0.000) 3.241 0.866 ( -1.956 0.059 0.000) 1.957 0.866 ( 1.956 0.059 0.000) 1.957 0.927 ( -0.420 0.357 0.000) 0.551 0.927 ( 0.420 0.357 0.000) 0.551 0.961 ( -0.516 1.319 0.000) 1.416 0.961 ( 0.516 1.319 0.000) 1.416 1.012 ( -1.296 0.117 0.000) 1.301 1.012 ( 1.296 0.117 0.000) 1.301 1.034 ( -0.418 1.201 0.000) 1.272 1.034 ( 0.418 1.201 0.000) 1.272 1.178 ( -1.994 -0.188 0.000) 2.002 1.178 ( 1.994 -0.188 0.000) 2.002 1.241 ( -0.101 -1.928 0.000) 1.930 1.241 ( 0.101 -1.928 0.000) 1.930 1.259 ( -0.334 -0.610 0.000) 0.696 1.259 ( 0.334 -0.610 0.000) 0.696 1.355 ( -1.224 -1.936 0.000) 2.291 1.355 ( 1.224 -1.936 0.000) 2.291 1.391 ( -1.025 -2.729 0.000) 2.915 1.391 ( 1.025 -2.729 0.000) 2.915 3.120 ( -0.587 -0.388 0.000) 0.704 3.120 ( 0.587 -0.388 0.000) 0.704 3.199 ( -0.987 -0.460 0.000) 1.089 3.199 ( 0.987 -0.460 0.000) 1.089 3.242 ( -0.062 -0.967 0.000) 0.969 3.242 ( 0.062 -0.967 0.000) 0.969 3.290 ( -0.368 0.710 0.000) 0.800 3.290 ( 0.368 0.710 0.000) 0.800 3.329 ( -0.456 3.397 0.000) 3.427 3.329 ( 0.456 3.397 0.000) 3.427 3.491 ( -0.005 -1.706 0.000) 1.706 3.491 ( 0.005 -1.706 0.000) 1.706 3.514 ( -0.441 -1.740 0.000) 1.795 3.514 ( 0.441 -1.740 0.000) 1.795 3.540 ( -1.014 0.304 0.000) 1.058 3.540 ( 1.014 0.304 0.000) 1.058 3.605 ( -1.785 1.345 0.000) 2.235 3.605 ( 1.785 1.345 0.000) 2.235 3.616 ( -0.103 1.298 0.000) 1.302 3.616 ( 0.103 1.298 0.000) 1.302 3.653 ( -0.067 1.871 0.000) 1.872 3.653 ( 0.067 1.871 0.000) 1.872 3.698 ( -2.105 1.721 0.000) 2.719 3.698 ( 2.105 1.721 0.000) 2.719 3.755 ( -1.130 0.237 0.000) 1.154 3.755 ( 1.130 0.237 0.000) 1.154 3.821 ( -3.259 -0.611 0.000) 3.315 3.821 ( 3.259 -0.611 0.000) 3.315 3.926 ( -1.860 -1.473 0.000) 2.373 3.926 ( 1.860 -1.473 0.000) 2.373 3.940 ( -0.497 -0.973 0.000) 1.092 3.940 ( 0.497 -0.973 0.000) 1.092 ======================= Grid point 16 (8/30) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.377 ( 4.335 4.335 0.000) 6.130 0.450 ( 1.593 1.593 0.000) 2.253 0.453 ( 0.437 0.437 0.000) 0.619 0.509 ( -0.150 -0.150 0.000) 0.212 0.514 ( 1.553 1.553 0.000) 2.197 0.587 ( 1.064 1.064 0.000) 1.505 0.588 ( 1.622 1.622 0.000) 2.293 0.608 ( 0.773 0.773 0.000) 1.093 0.656 ( 0.809 0.809 0.000) 1.145 0.674 ( 0.203 0.203 0.000) 0.287 0.695 ( -1.152 -1.152 0.000) 1.629 0.713 ( 0.787 0.787 0.000) 1.112 0.727 ( 2.831 2.831 0.000) 4.004 0.740 ( 0.909 0.909 0.000) 1.286 0.772 ( 0.735 0.735 0.000) 1.039 0.803 ( 3.041 3.041 0.000) 4.300 0.806 ( 2.440 2.440 0.000) 3.451 0.879 ( -2.161 -2.161 0.000) 3.056 0.885 ( 2.351 2.351 0.000) 3.325 0.886 ( 0.022 0.022 0.000) 0.031 0.899 ( 1.527 1.527 0.000) 2.160 0.902 ( 2.402 2.402 0.000) 3.397 0.904 ( -0.657 -0.657 0.000) 0.929 0.939 ( 0.398 0.398 0.000) 0.563 0.985 ( -0.379 -0.379 0.000) 0.536 0.998 ( -0.822 -0.822 0.000) 1.162 1.005 ( -0.164 -0.164 0.000) 0.232 1.021 ( 0.036 0.036 0.000) 0.050 1.074 ( 3.275 3.275 0.000) 4.632 1.094 ( 3.344 3.344 0.000) 4.729 1.099 ( 2.193 2.193 0.000) 3.102 1.164 ( -0.175 -0.175 0.000) 0.248 1.208 ( -1.696 -1.696 0.000) 2.398 1.231 ( -2.658 -2.658 0.000) 3.758 1.270 ( -0.675 -0.675 0.000) 0.954 1.271 ( -0.761 -0.761 0.000) 1.076 1.321 ( -2.247 -2.247 0.000) 3.178 1.339 ( -2.522 -2.522 0.000) 3.566 1.342 ( -1.462 -1.462 0.000) 2.068 1.363 ( -2.782 -2.782 0.000) 3.935 3.108 ( 0.720 0.720 0.000) 1.018 3.120 ( -0.108 -0.108 0.000) 0.152 3.188 ( -0.714 -0.714 0.000) 1.009 3.215 ( -0.696 -0.696 0.000) 0.985 3.225 ( -1.872 -1.872 0.000) 2.648 3.227 ( -1.011 -1.011 0.000) 1.430 3.288 ( -0.416 -0.416 0.000) 0.588 3.298 ( -0.801 -0.801 0.000) 1.132 3.377 ( 1.593 1.593 0.000) 2.253 3.385 ( 0.829 0.829 0.000) 1.172 3.471 ( -0.783 -0.783 0.000) 1.107 3.473 ( -0.978 -0.978 0.000) 1.383 3.480 ( -0.562 -0.562 0.000) 0.795 3.502 ( -1.151 -1.151 0.000) 1.628 3.538 ( -0.706 -0.706 0.000) 0.998 3.545 ( -1.200 -1.200 0.000) 1.698 3.597 ( 5.107 5.107 0.000) 7.223 3.628 ( 1.106 1.106 0.000) 1.565 3.629 ( 0.978 0.978 0.000) 1.383 3.667 ( 1.797 1.797 0.000) 2.541 3.670 ( 1.682 1.682 0.000) 2.379 3.685 ( 2.834 2.834 0.000) 4.007 3.705 ( 1.705 1.705 0.000) 2.411 3.718 ( 0.775 0.775 0.000) 1.096 3.758 ( -0.377 -0.377 0.000) 0.534 3.767 ( -0.702 -0.702 0.000) 0.992 3.767 ( 1.410 1.410 0.000) 1.994 3.839 ( 0.383 0.383 0.000) 0.542 3.875 ( -1.466 -1.466 0.000) 2.074 3.924 ( -1.369 -1.369 0.000) 1.936 3.933 ( -1.856 -1.856 0.000) 2.624 3.936 ( -1.153 -1.153 0.000) 1.631 ======================= Grid point 17 (9/30) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.452 ( -2.324 1.792 0.000) 2.934 0.452 ( 2.324 1.792 0.000) 2.934 0.479 ( -1.955 0.801 0.000) 2.112 0.479 ( 1.955 0.801 0.000) 2.112 0.573 ( -2.871 -0.422 0.000) 2.902 0.573 ( 2.871 -0.422 0.000) 2.902 0.597 ( -0.572 2.328 0.000) 2.397 0.597 ( 0.572 2.328 0.000) 2.397 0.663 ( -0.434 1.457 0.000) 1.520 0.663 ( 0.434 1.457 0.000) 1.520 0.709 ( -1.304 -0.747 0.000) 1.503 0.709 ( 1.304 -0.747 0.000) 1.503 0.753 ( -0.810 2.828 0.000) 2.942 0.753 ( 0.810 2.828 0.000) 2.942 0.806 ( -3.841 -0.539 0.000) 3.879 0.806 ( 3.841 -0.539 0.000) 3.879 0.862 ( -0.768 -0.678 0.000) 1.024 0.862 ( 0.768 -0.678 0.000) 1.024 0.873 ( -1.576 0.550 0.000) 1.669 0.873 ( 1.576 0.550 0.000) 1.669 0.911 ( -0.246 2.350 0.000) 2.363 0.911 ( 0.246 2.350 0.000) 2.363 0.938 ( -0.841 0.643 0.000) 1.058 0.938 ( 0.841 0.643 0.000) 1.058 0.979 ( -0.388 0.653 0.000) 0.760 0.979 ( 0.388 0.653 0.000) 0.760 1.020 ( -0.693 0.488 0.000) 0.848 1.020 ( 0.693 0.488 0.000) 0.848 1.099 ( -0.363 5.213 0.000) 5.226 1.099 ( 0.363 5.213 0.000) 5.226 1.174 ( -1.172 -0.275 0.000) 1.203 1.174 ( 1.172 -0.275 0.000) 1.203 1.197 ( -0.279 -2.330 0.000) 2.346 1.197 ( 0.279 -2.330 0.000) 2.346 1.251 ( -0.185 0.045 0.000) 0.191 1.251 ( 0.185 0.045 0.000) 0.191 1.310 ( -0.831 -2.623 0.000) 2.752 1.310 ( 0.831 -2.623 0.000) 2.752 1.327 ( -0.342 -3.794 0.000) 3.810 1.327 ( 0.342 -3.794 0.000) 3.810 3.120 ( -0.217 0.495 0.000) 0.541 3.120 ( 0.217 0.495 0.000) 0.541 3.189 ( -1.104 -0.706 0.000) 1.311 3.189 ( 1.104 -0.706 0.000) 1.311 3.215 ( -0.254 -1.308 0.000) 1.332 3.215 ( 0.254 -1.308 0.000) 1.332 3.286 ( -0.329 -0.616 0.000) 0.699 3.286 ( 0.329 -0.616 0.000) 0.699 3.389 ( -0.108 1.724 0.000) 1.728 3.389 ( 0.108 1.724 0.000) 1.728 3.463 ( -0.027 -0.964 0.000) 0.964 3.463 ( 0.027 -0.964 0.000) 0.964 3.483 ( -0.717 -1.357 0.000) 1.534 3.483 ( 0.717 -1.357 0.000) 1.534 3.531 ( -0.161 -0.953 0.000) 0.966 3.531 ( 0.161 -0.953 0.000) 0.966 3.639 ( -0.009 1.032 0.000) 1.032 3.639 ( 0.009 1.032 0.000) 1.032 3.670 ( -2.118 4.719 0.000) 5.173 3.670 ( 2.118 4.719 0.000) 5.173 3.693 ( -0.520 2.437 0.000) 2.492 3.693 ( 0.520 2.437 0.000) 2.492 3.731 ( -1.772 1.530 0.000) 2.341 3.731 ( 1.772 1.530 0.000) 2.341 3.754 ( -0.215 -0.431 0.000) 0.482 3.754 ( 0.215 -0.431 0.000) 0.482 3.819 ( -3.831 0.576 0.000) 3.874 3.819 ( 3.831 0.576 0.000) 3.874 3.884 ( -3.161 -2.432 0.000) 3.989 3.884 ( 3.161 -2.432 0.000) 3.989 3.917 ( -0.619 -1.843 0.000) 1.944 3.917 ( 0.619 -1.843 0.000) 1.944 ======================= Grid point 27 (10/30) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.481 ( 0.000 0.000 0.000) 0.000 0.481 ( 0.000 0.000 0.000) 0.000 0.502 ( 0.000 0.000 0.000) 0.000 0.502 ( 0.000 0.000 0.000) 0.000 0.555 ( -0.000 -0.000 0.000) 0.000 0.555 ( 0.000 0.000 0.000) 0.000 0.607 ( 0.000 0.000 0.000) 0.000 0.607 ( 0.000 0.000 0.000) 0.000 0.678 ( 0.000 0.000 0.000) 0.000 0.678 ( 0.000 0.000 0.000) 0.000 0.714 ( 0.000 0.000 0.000) 0.000 0.714 ( 0.000 0.000 0.000) 0.000 0.774 ( 0.000 0.000 0.000) 0.000 0.774 ( 0.000 0.000 0.000) 0.000 0.800 ( 0.000 0.000 0.000) 0.000 0.800 ( 0.000 0.000 0.000) 0.000 0.858 ( 0.000 0.000 0.000) 0.000 0.858 ( 0.000 0.000 0.000) 0.000 0.873 ( 0.000 0.000 0.000) 0.000 0.873 ( 0.000 0.000 0.000) 0.000 0.934 ( 0.000 0.000 0.000) 0.000 0.934 ( 0.000 0.000 0.000) 0.000 0.944 ( 0.000 0.000 0.000) 0.000 0.944 ( 0.000 0.000 0.000) 0.000 0.986 ( 0.000 0.000 0.000) 0.000 0.986 ( 0.000 0.000 0.000) 0.000 1.028 ( 0.000 0.000 0.000) 0.000 1.028 ( 0.000 0.000 0.000) 0.000 1.155 ( 0.000 0.000 0.000) 0.000 1.155 ( 0.000 0.000 0.000) 0.000 1.177 ( -0.000 -0.000 0.000) 0.000 1.177 ( 0.000 0.000 0.000) 0.000 1.180 ( 0.000 0.000 0.000) 0.000 1.180 ( 0.000 0.000 0.000) 0.000 1.263 ( 0.000 0.000 0.000) 0.000 1.263 ( 0.000 0.000 0.000) 0.000 1.267 ( -0.000 -0.000 0.000) 0.000 1.267 ( 0.000 0.000 0.000) 0.000 1.277 ( 0.000 0.000 0.000) 0.000 1.277 ( 0.000 0.000 0.000) 0.000 3.130 ( 0.000 0.000 0.000) 0.000 3.130 ( 0.000 0.000 0.000) 0.000 3.177 ( 0.000 0.000 0.000) 0.000 3.177 ( 0.000 0.000 0.000) 0.000 3.203 ( 0.000 0.000 0.000) 0.000 3.203 ( 0.000 0.000 0.000) 0.000 3.279 ( 0.000 0.000 0.000) 0.000 3.279 ( 0.000 0.000 0.000) 0.000 3.400 ( 0.000 0.000 0.000) 0.000 3.400 ( 0.000 0.000 0.000) 0.000 3.456 ( 0.000 0.000 0.000) 0.000 3.456 ( 0.000 0.000 0.000) 0.000 3.469 ( 0.000 0.000 0.000) 0.000 3.469 ( 0.000 0.000 0.000) 0.000 3.520 ( 0.000 0.000 0.000) 0.000 3.520 ( 0.000 0.000 0.000) 0.000 3.649 ( 0.000 0.000 0.000) 0.000 3.649 ( 0.000 0.000 0.000) 0.000 3.705 ( 0.000 0.000 0.000) 0.000 3.705 ( 0.000 0.000 0.000) 0.000 3.741 ( 0.000 0.000 0.000) 0.000 3.741 ( 0.000 0.000 0.000) 0.000 3.745 ( 0.000 0.000 0.000) 0.000 3.745 ( 0.000 0.000 0.000) 0.000 3.757 ( 0.000 0.000 0.000) 0.000 3.757 ( 0.000 0.000 0.000) 0.000 3.833 ( -0.000 -0.000 0.000) 0.000 3.833 ( 0.000 0.000 0.000) 0.000 3.852 ( 0.000 0.000 0.000) 0.000 3.852 ( 0.000 0.000 0.000) 0.000 3.886 ( -0.000 -0.000 0.000) 0.000 3.886 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 49 (11/30) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.202 ( 0.000 0.000 8.887) 8.887 0.202 ( -0.000 -0.000 8.887) 8.887 0.277 ( 0.000 0.000 12.730) 12.730 0.491 ( -0.000 -0.000 0.920) 0.920 0.491 ( -0.000 0.000 0.920) 0.920 0.534 ( 0.000 0.000 -0.011) 0.011 0.534 ( 0.000 0.000 -0.011) 0.011 0.535 ( 0.000 0.000 0.767) 0.767 0.558 ( 0.000 0.000 -0.114) 0.114 0.562 ( -0.000 -0.000 -0.014) 0.014 0.562 ( 0.000 0.000 -0.014) 0.014 0.614 ( 0.000 0.000 -1.546) 1.546 0.614 ( 0.000 0.000 -1.546) 1.546 0.616 ( 0.000 -0.000 -1.553) 1.553 0.713 ( 0.000 -0.000 -1.411) 1.411 0.713 ( 0.000 -0.000 -1.411) 1.411 0.720 ( 0.000 -0.000 0.504) 0.504 0.741 ( 0.000 -0.000 -0.259) 0.259 0.810 ( 0.000 0.000 3.372) 3.372 0.852 ( 0.000 0.000 -0.051) 0.051 0.859 ( -0.000 0.000 1.816) 1.816 0.859 ( -0.000 -0.000 1.816) 1.816 0.864 ( 0.000 0.000 -0.465) 0.465 0.945 ( 0.000 0.000 -0.335) 0.335 0.945 ( 0.000 0.000 -0.335) 0.335 0.963 ( -0.000 -0.000 -3.973) 3.973 1.011 ( -0.000 -0.000 -1.626) 1.626 1.011 ( -0.000 -0.000 -1.626) 1.626 1.058 ( 0.000 0.000 -1.008) 1.008 1.058 ( 0.000 -0.000 -1.008) 1.008 1.105 ( -0.000 0.000 0.528) 0.528 1.164 ( 0.000 0.000 -0.935) 0.935 1.321 ( 0.000 0.000 1.306) 1.306 1.321 ( 0.000 0.000 1.306) 1.306 1.359 ( -0.000 0.000 -0.352) 0.352 1.359 ( 0.000 0.000 -0.352) 0.352 1.368 ( 0.000 0.000 0.806) 0.806 1.408 ( 0.000 0.000 -2.393) 2.393 1.449 ( 0.000 0.000 0.907) 0.907 1.506 ( 0.000 0.000 -0.407) 0.407 3.109 ( -0.000 0.000 0.937) 0.937 3.156 ( 0.000 0.000 -0.663) 0.663 3.221 ( 0.000 0.000 0.003) 0.003 3.221 ( 0.000 0.000 0.003) 0.003 3.272 ( -0.000 -0.000 -0.058) 0.058 3.272 ( -0.000 -0.000 -0.058) 0.058 3.285 ( 0.000 0.000 0.530) 0.530 3.328 ( 0.000 0.000 -0.160) 0.160 3.328 ( 0.000 0.000 -0.160) 0.160 3.332 ( 0.000 0.000 -1.869) 1.869 3.352 ( 0.000 0.000 0.267) 0.267 3.352 ( -0.000 -0.000 0.267) 0.267 3.518 ( -0.000 0.000 0.484) 0.484 3.532 ( 0.000 0.000 2.413) 2.413 3.542 ( 0.000 0.000 -0.345) 0.345 3.552 ( 0.000 0.000 0.781) 0.781 3.554 ( 0.000 0.000 0.026) 0.026 3.558 ( -0.000 -0.000 0.309) 0.309 3.558 ( 0.000 0.000 0.309) 0.309 3.561 ( 0.000 0.000 -0.181) 0.181 3.598 ( -0.000 -0.000 -0.449) 0.449 3.599 ( 0.000 0.000 -0.376) 0.376 3.642 ( 0.000 0.000 -0.379) 0.379 3.642 ( -0.000 0.000 -0.379) 0.379 3.651 ( 0.000 -0.000 0.713) 0.713 3.750 ( 0.000 0.000 -2.963) 2.963 3.887 ( 0.000 0.000 2.002) 2.002 3.934 ( 0.000 0.000 -0.002) 0.002 3.934 ( 0.000 0.000 -0.002) 0.002 3.951 ( 0.000 0.000 -0.880) 0.880 3.978 ( -0.000 -0.000 -0.001) 0.001 3.978 ( -0.000 -0.000 -0.001) 0.001 ======================= Grid point 50 (12/30) ======================= q-point: ( 0.17 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.225 ( 3.584 0.000 6.777) 7.666 0.231 ( 2.947 0.000 6.939) 7.539 0.414 ( 9.379 0.000 5.454) 10.849 0.484 ( -0.161 0.000 0.759) 0.776 0.510 ( -1.829 0.000 -0.299) 1.853 0.512 ( 1.453 0.000 0.787) 1.652 0.538 ( -0.387 0.000 -0.214) 0.442 0.558 ( 0.351 0.000 0.251) 0.432 0.564 ( -0.556 0.000 -2.078) 2.151 0.591 ( 2.063 0.000 0.016) 2.063 0.610 ( 4.743 0.000 0.062) 4.743 0.616 ( 0.107 0.000 -1.527) 1.531 0.649 ( 4.575 0.000 -0.581) 4.612 0.673 ( 4.360 0.000 -0.696) 4.415 0.697 ( -1.455 0.000 -1.658) 2.206 0.739 ( 1.798 0.000 0.537) 1.877 0.758 ( 1.584 0.000 -0.323) 1.617 0.772 ( 5.706 0.000 0.999) 5.792 0.811 ( 1.322 0.000 2.249) 2.609 0.849 ( -0.656 0.000 1.428) 1.572 0.860 ( 0.660 0.000 0.095) 0.666 0.871 ( 0.586 0.000 0.554) 0.807 0.889 ( 2.444 0.000 2.746) 3.676 0.943 ( -0.053 0.000 -0.437) 0.441 0.955 ( -0.683 0.000 -3.935) 3.994 0.994 ( 0.699 0.000 0.668) 0.966 1.006 ( -0.506 0.000 -1.257) 1.355 1.006 ( 0.776 0.000 -3.615) 3.697 1.046 ( 0.613 0.000 -1.495) 1.616 1.052 ( -0.600 0.000 -0.853) 1.043 1.102 ( -0.493 0.000 1.157) 1.258 1.162 ( 0.057 0.000 -0.378) 0.382 1.303 ( -1.676 0.000 1.188) 2.054 1.321 ( -0.688 0.000 1.065) 1.267 1.331 ( -1.708 0.000 -0.152) 1.715 1.339 ( -1.949 0.000 -0.389) 1.987 1.377 ( 0.174 0.000 0.773) 0.792 1.391 ( -1.374 0.000 -1.760) 2.233 1.436 ( -1.358 0.000 -0.330) 1.397 1.472 ( -2.460 0.000 0.576) 2.527 3.104 ( -0.210 0.000 0.645) 0.678 3.144 ( -0.967 0.000 -0.744) 1.220 3.222 ( 0.046 0.000 0.035) 0.058 3.243 ( -2.615 0.000 -0.586) 2.680 3.263 ( -0.818 0.000 -0.001) 0.818 3.285 ( 0.479 0.000 0.269) 0.550 3.298 ( 0.036 0.000 0.206) 0.209 3.319 ( -0.750 0.000 -0.199) 0.776 3.332 ( -0.103 0.000 1.129) 1.133 3.336 ( -1.365 0.000 0.123) 1.371 3.373 ( 4.771 0.000 -0.134) 4.773 3.424 ( 7.678 0.000 -6.207) 9.873 3.522 ( -0.500 0.000 1.047) 1.160 3.527 ( 0.593 0.000 0.637) 0.870 3.544 ( -0.290 0.000 0.062) 0.296 3.548 ( 0.195 0.000 -0.321) 0.376 3.561 ( 0.569 0.000 0.224) 0.612 3.569 ( -0.426 0.000 0.187) 0.465 3.573 ( 1.720 0.000 0.067) 1.721 3.577 ( 1.811 0.000 -0.286) 1.834 3.596 ( -0.032 0.000 -0.519) 0.520 3.611 ( -0.066 0.000 -0.634) 0.638 3.639 ( -0.279 0.000 -0.292) 0.404 3.642 ( 2.213 0.000 0.920) 2.396 3.691 ( 2.453 0.000 -0.349) 2.477 3.749 ( 0.244 0.000 -2.602) 2.613 3.835 ( -4.895 0.000 1.937) 5.264 3.909 ( -0.192 0.000 1.618) 1.630 3.931 ( -0.255 0.000 -0.013) 0.256 3.938 ( -0.997 0.000 -1.557) 1.849 3.970 ( -0.800 0.000 -0.014) 0.800 4.000 ( 0.304 0.000 0.139) 0.335 ======================= Grid point 51 (13/30) ======================= q-point: ( 0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.302 ( 4.354 0.000 3.691) 5.708 0.333 ( 7.202 0.000 0.809) 7.247 0.457 ( -3.257 0.000 -0.365) 3.278 0.497 ( 0.352 0.000 -0.893) 0.960 0.502 ( 1.478 0.000 0.400) 1.531 0.530 ( 0.190 0.000 -2.181) 2.190 0.533 ( -0.103 0.000 -1.269) 1.273 0.563 ( 0.357 0.000 0.213) 0.416 0.578 ( 0.079 0.000 -0.909) 0.912 0.607 ( -1.122 0.000 -1.159) 1.613 0.626 ( 1.515 0.000 -0.684) 1.662 0.668 ( -1.358 0.000 -1.765) 2.227 0.710 ( 4.877 0.000 -0.382) 4.892 0.731 ( 4.721 0.000 -0.874) 4.801 0.753 ( 4.510 0.000 0.095) 4.511 0.773 ( 1.368 0.000 0.238) 1.389 0.784 ( 0.767 0.000 -0.362) 0.848 0.810 ( 1.221 0.000 2.412) 2.703 0.841 ( 0.017 0.000 1.553) 1.553 0.864 ( -0.393 0.000 0.554) 0.680 0.890 ( 0.298 0.000 -0.087) 0.310 0.895 ( 1.879 0.000 1.473) 2.387 0.937 ( 2.434 0.000 4.386) 5.016 0.945 ( -0.752 0.000 -0.480) 0.892 0.949 ( 0.465 0.000 -0.717) 0.854 0.973 ( -0.599 0.000 0.137) 0.615 0.996 ( -0.291 0.000 -0.202) 0.354 1.010 ( 1.597 0.000 -0.735) 1.758 1.036 ( -1.151 0.000 -0.694) 1.344 1.082 ( -1.292 0.000 1.662) 2.105 1.122 ( 4.741 0.000 -0.082) 4.742 1.174 ( 1.370 0.000 -0.348) 1.414 1.270 ( -1.473 0.000 0.696) 1.629 1.278 ( -2.514 0.000 0.059) 2.515 1.295 ( -2.441 0.000 -0.318) 2.461 1.315 ( -1.871 0.000 1.325) 2.293 1.352 ( -1.169 0.000 -1.015) 1.549 1.386 ( -0.311 0.000 -0.341) 0.461 1.404 ( -1.167 0.000 -1.707) 2.068 1.437 ( -1.408 0.000 0.163) 1.417 3.109 ( 0.765 0.000 0.217) 0.795 3.129 ( -0.431 0.000 -0.580) 0.723 3.198 ( -1.703 0.000 -0.937) 1.944 3.224 ( 0.193 0.000 0.101) 0.217 3.245 ( -0.972 0.000 0.094) 0.977 3.255 ( -3.365 0.000 0.170) 3.369 3.287 ( 0.286 0.000 0.824) 0.872 3.306 ( -0.502 0.000 -0.248) 0.560 3.313 ( -0.949 0.000 -0.096) 0.954 3.326 ( -1.092 0.000 1.740) 2.054 3.469 ( 4.185 0.000 -0.256) 4.193 3.512 ( -0.026 0.000 0.380) 0.381 3.531 ( 0.377 0.000 -0.418) 0.563 3.535 ( 0.321 0.000 0.576) 0.660 3.546 ( -0.265 0.000 -0.062) 0.272 3.561 ( 1.393 0.000 0.020) 1.393 3.563 ( 1.439 0.000 -1.192) 1.868 3.578 ( 1.183 0.000 0.099) 1.188 3.587 ( 0.183 0.000 -0.190) 0.264 3.607 ( 0.938 0.000 -0.471) 1.049 3.613 ( 1.837 0.000 -0.053) 1.838 3.619 ( 2.192 0.000 -1.076) 2.442 3.634 ( -0.068 0.000 0.099) 0.120 3.675 ( 0.548 0.000 -0.793) 0.964 3.734 ( 2.257 0.000 0.037) 2.257 3.756 ( -2.927 0.000 1.044) 3.108 3.771 ( 1.576 0.000 -1.767) 2.368 3.882 ( -3.435 0.000 -0.772) 3.520 3.928 ( 0.009 0.000 -0.042) 0.043 3.935 ( 1.082 0.000 -0.038) 1.083 3.951 ( -1.075 0.000 -0.042) 1.076 3.990 ( -1.134 0.000 0.633) 1.299 ======================= Grid point 52 (14/30) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.385 ( -4.294 0.000 1.300) 4.487 0.385 ( 4.294 0.000 1.300) 4.487 0.458 ( -4.954 0.000 -1.989) 5.338 0.458 ( 4.954 0.000 -1.989) 5.338 0.528 ( -0.744 0.000 -1.406) 1.591 0.528 ( 0.744 0.000 -1.406) 1.591 0.546 ( -1.818 0.000 -2.008) 2.709 0.546 ( 1.818 0.000 -2.008) 2.709 0.579 ( -1.486 0.000 -0.134) 1.492 0.579 ( 1.486 0.000 -0.134) 1.492 0.648 ( -0.924 0.000 -1.316) 1.608 0.648 ( 0.924 0.000 -1.316) 1.608 0.764 ( -0.498 0.000 -1.382) 1.469 0.764 ( 0.498 0.000 -1.382) 1.469 0.786 ( -0.295 0.000 -0.179) 0.345 0.786 ( 0.295 0.000 -0.179) 0.345 0.847 ( -0.523 0.000 1.302) 1.403 0.847 ( 0.523 0.000 1.302) 1.403 0.851 ( -0.810 0.000 1.295) 1.527 0.851 ( 0.810 0.000 1.295) 1.527 0.870 ( -2.596 0.000 -0.020) 2.596 0.870 ( 2.596 0.000 -0.020) 2.596 0.934 ( -1.978 0.000 0.873) 2.162 0.934 ( 1.978 0.000 0.873) 2.162 0.974 ( -0.728 0.000 2.545) 2.647 0.974 ( 0.728 0.000 2.545) 2.647 1.010 ( -1.481 0.000 -0.582) 1.591 1.010 ( 1.481 0.000 -0.582) 1.591 1.051 ( -1.922 0.000 1.882) 2.690 1.051 ( 1.922 0.000 1.882) 2.690 1.190 ( -1.553 0.000 0.698) 1.703 1.190 ( 1.553 0.000 0.698) 1.703 1.261 ( -2.052 0.000 -0.314) 2.076 1.261 ( 2.052 0.000 -0.314) 2.076 1.262 ( -0.785 0.000 0.052) 0.787 1.262 ( 0.785 0.000 0.052) 0.787 1.361 ( -1.423 0.000 -1.084) 1.789 1.361 ( 1.423 0.000 -1.084) 1.789 1.413 ( -1.150 0.000 -0.471) 1.243 1.413 ( 1.150 0.000 -0.471) 1.243 3.124 ( -0.535 0.000 -0.251) 0.591 3.124 ( 0.535 0.000 -0.251) 0.591 3.198 ( -2.039 0.000 -0.459) 2.090 3.198 ( 2.039 0.000 -0.459) 2.090 3.231 ( -0.573 0.000 0.134) 0.588 3.231 ( 0.573 0.000 0.134) 0.588 3.301 ( -1.253 0.000 1.287) 1.796 3.301 ( 1.253 0.000 1.287) 1.796 3.303 ( -0.143 0.000 -0.226) 0.267 3.303 ( 0.143 0.000 -0.226) 0.267 3.511 ( -0.365 0.000 0.078) 0.373 3.511 ( 0.365 0.000 0.078) 0.373 3.539 ( -1.534 0.000 0.474) 1.605 3.539 ( 1.534 0.000 0.474) 1.605 3.540 ( -0.315 0.000 0.300) 0.435 3.540 ( 0.315 0.000 0.300) 0.435 3.586 ( -1.101 0.000 -0.377) 1.163 3.586 ( 1.101 0.000 -0.377) 1.163 3.601 ( -1.044 0.000 -0.267) 1.078 3.601 ( 1.044 0.000 -0.267) 1.078 3.635 ( -0.384 0.000 0.094) 0.396 3.635 ( 0.384 0.000 0.094) 0.396 3.675 ( -1.447 0.000 -0.458) 1.518 3.675 ( 1.447 0.000 -0.458) 1.518 3.752 ( -1.547 0.000 0.017) 1.547 3.752 ( 1.547 0.000 0.017) 1.547 3.804 ( -3.281 0.000 -1.738) 3.713 3.804 ( 3.281 0.000 -1.738) 3.713 3.934 ( -0.671 0.000 -0.059) 0.674 3.934 ( 0.671 0.000 -0.059) 0.674 3.963 ( -1.660 0.000 0.486) 1.730 3.963 ( 1.660 0.000 0.486) 1.730 ======================= Grid point 57 (15/30) ======================= q-point: ( 0.17 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.231 ( 3.263 3.263 3.594) 5.850 0.338 ( 4.818 4.818 5.065) 8.490 0.446 ( 3.498 3.498 2.389) 5.494 0.459 ( -2.131 -2.131 -3.956) 4.973 0.513 ( 2.168 2.168 2.861) 4.193 0.539 ( -0.330 -0.330 1.189) 1.277 0.557 ( 0.592 0.592 -0.186) 0.857 0.568 ( 1.982 1.982 1.047) 2.992 0.616 ( 1.891 1.891 -0.086) 2.676 0.620 ( 2.476 2.476 0.040) 3.502 0.631 ( 1.845 1.845 0.109) 2.612 0.637 ( 1.694 1.694 -1.164) 2.664 0.657 ( 3.544 3.544 -0.284) 5.020 0.673 ( 1.248 1.248 -1.342) 2.218 0.737 ( 1.296 1.296 0.431) 1.883 0.742 ( 1.135 1.135 -0.880) 1.831 0.765 ( 0.789 0.789 0.058) 1.118 0.775 ( 2.520 2.520 1.512) 3.871 0.817 ( 1.078 1.078 1.355) 2.039 0.871 ( 0.967 0.967 0.684) 1.529 0.872 ( 0.552 0.552 0.171) 0.799 0.880 ( 1.214 1.214 1.862) 2.533 0.894 ( 1.453 1.453 2.188) 3.002 0.951 ( -0.071 -0.071 -3.371) 3.373 0.976 ( 0.688 0.688 1.156) 1.511 0.992 ( -0.501 -0.501 -2.094) 2.210 0.995 ( -0.555 -0.555 -1.631) 1.809 1.015 ( 1.700 1.700 -1.298) 2.732 1.024 ( -0.795 -0.795 -0.668) 1.308 1.050 ( -0.283 -0.283 -1.227) 1.290 1.093 ( -0.933 -0.933 1.540) 2.028 1.160 ( -0.025 -0.025 -0.410) 0.411 1.297 ( -1.404 -1.404 1.268) 2.356 1.306 ( -0.776 -0.776 1.196) 1.623 1.319 ( -1.283 -1.283 0.031) 1.815 1.322 ( -1.793 -1.793 -0.201) 2.544 1.373 ( -0.301 -0.301 0.405) 0.587 1.375 ( -1.496 -1.496 -1.588) 2.646 1.422 ( -1.457 -1.457 -0.722) 2.183 1.443 ( -2.523 -2.523 0.372) 3.587 3.097 ( -0.294 -0.294 0.349) 0.543 3.133 ( -0.918 -0.918 -0.834) 1.543 3.235 ( -1.614 -1.614 0.018) 2.283 3.238 ( -0.852 -0.852 -0.146) 1.213 3.268 ( 0.100 0.100 0.217) 0.259 3.295 ( -1.330 -1.330 -0.369) 1.916 3.305 ( 0.897 0.897 0.713) 1.455 3.308 ( 1.164 1.164 0.247) 1.665 3.324 ( -0.477 -0.477 0.354) 0.761 3.352 ( 0.186 0.186 0.054) 0.269 3.390 ( 3.683 3.683 0.132) 5.210 3.458 ( 3.402 3.402 -4.897) 6.865 3.521 ( -0.779 -0.779 0.538) 1.226 3.528 ( 0.560 0.560 0.017) 0.793 3.529 ( -0.365 -0.365 1.058) 1.177 3.558 ( -0.595 -0.595 0.304) 0.894 3.560 ( 0.427 0.427 -0.382) 0.714 3.581 ( 1.057 1.057 -0.423) 1.554 3.584 ( 1.230 1.230 -0.464) 1.800 3.587 ( 0.606 0.606 -0.582) 1.036 3.596 ( -0.401 -0.401 -0.407) 0.699 3.607 ( 1.122 1.122 -0.170) 1.595 3.650 ( 1.791 1.791 1.027) 2.733 3.680 ( 1.297 1.297 -0.259) 1.852 3.696 ( 1.328 1.328 -0.802) 2.042 3.744 ( -0.211 -0.211 -2.245) 2.264 3.840 ( -1.797 -1.797 1.430) 2.916 3.858 ( -1.463 -1.463 1.368) 2.480 3.918 ( -0.926 -0.926 -0.167) 1.320 3.936 ( -0.557 -0.557 -1.339) 1.553 3.977 ( -0.312 -0.312 0.467) 0.642 3.991 ( -0.648 -0.648 0.316) 0.970 ======================= Grid point 58 (16/30) ======================= q-point: ( 0.33 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.334 ( 6.854 1.063 0.670) 6.968 0.402 ( 2.995 6.433 3.087) 7.739 0.437 ( 0.050 -2.454 -3.887) 4.598 0.484 ( 0.577 0.652 -0.069) 0.873 0.519 ( -1.418 0.426 -0.303) 1.511 0.550 ( -0.008 3.012 0.674) 3.086 0.562 ( -0.271 2.963 0.938) 3.120 0.592 ( 1.251 2.234 1.031) 2.760 0.630 ( -0.219 3.129 0.203) 3.143 0.649 ( 0.224 3.961 -1.694) 4.314 0.656 ( 0.749 2.148 -0.403) 2.310 0.688 ( 0.188 2.507 -0.544) 2.572 0.706 ( 2.598 0.202 -0.253) 2.618 0.725 ( 5.397 -0.145 0.152) 5.401 0.755 ( 1.936 0.891 -1.753) 2.759 0.781 ( 1.800 0.567 1.303) 2.293 0.797 ( 2.569 1.423 0.686) 3.016 0.823 ( 0.750 0.353 1.196) 1.455 0.847 ( 1.654 0.425 1.640) 2.368 0.876 ( -0.013 1.125 0.553) 1.254 0.892 ( 0.446 0.412 0.131) 0.622 0.905 ( 1.402 1.502 -0.107) 2.057 0.930 ( 1.603 0.020 1.734) 2.361 0.940 ( -2.712 -0.361 0.255) 2.747 0.962 ( 0.134 -0.774 -0.332) 0.853 0.985 ( -0.676 1.544 -1.176) 2.056 0.993 ( 0.430 -0.244 -1.190) 1.288 1.018 ( 0.954 1.095 0.727) 1.624 1.028 ( 0.150 0.486 -0.389) 0.640 1.069 ( -1.002 -1.103 1.789) 2.329 1.115 ( 5.119 -0.517 0.326) 5.155 1.168 ( 1.171 -0.570 -0.608) 1.438 1.261 ( -1.708 -0.983 1.039) 2.228 1.272 ( -2.587 -0.758 0.467) 2.736 1.286 ( -2.060 -0.842 -0.086) 2.227 1.299 ( -1.381 -1.433 1.148) 2.297 1.340 ( -1.625 -1.230 -1.097) 2.315 1.370 ( -0.724 -1.593 -0.275) 1.771 1.382 ( -1.560 -2.068 -1.568) 3.028 1.407 ( -1.321 -2.929 -0.133) 3.216 3.101 ( 0.678 -0.425 -0.078) 0.803 3.119 ( -0.443 -0.721 -0.717) 1.109 3.195 ( -1.638 -0.172 -0.578) 1.745 3.236 ( -1.399 -1.406 0.477) 2.040 3.239 ( -1.127 -1.130 -0.483) 1.668 3.262 ( -1.086 -0.551 0.163) 1.228 3.300 ( -0.670 0.903 0.609) 1.278 3.314 ( -0.641 0.899 0.655) 1.284 3.328 ( 0.078 2.269 0.442) 2.313 3.342 ( -0.647 3.177 0.068) 3.243 3.470 ( 2.744 0.218 -0.384) 2.780 3.500 ( -0.033 -1.040 0.402) 1.116 3.519 ( 0.132 -1.447 1.079) 1.810 3.524 ( 0.673 0.202 0.698) 0.990 3.542 ( -0.834 -0.703 0.499) 1.200 3.557 ( 2.065 -0.554 -0.559) 2.210 3.563 ( -1.133 -0.761 -0.362) 1.411 3.596 ( 1.575 2.292 -0.832) 2.903 3.600 ( 2.756 1.454 -0.940) 3.255 3.610 ( 0.887 1.299 -0.559) 1.669 3.626 ( 1.863 1.294 -0.591) 2.344 3.635 ( 1.739 1.205 -0.678) 2.221 3.656 ( -0.115 2.138 0.430) 2.184 3.701 ( 0.046 2.306 -0.966) 2.501 3.729 ( 2.630 -0.563 -0.126) 2.692 3.762 ( 1.616 -0.836 -1.365) 2.275 3.769 ( -3.138 1.345 0.981) 3.552 3.879 ( -2.352 -0.542 -0.059) 2.414 3.888 ( 1.198 -3.039 -0.318) 3.282 3.927 ( -0.132 -0.720 -0.807) 1.090 3.958 ( -1.224 -0.063 0.397) 1.288 3.975 ( -1.267 -1.418 0.650) 2.010 ======================= Grid point 59 (17/30) ======================= q-point: (-0.50 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.433 ( -1.854 1.447 -0.120) 2.355 0.433 ( 1.854 1.447 -0.120) 2.355 0.464 ( -3.755 -0.368 -0.779) 3.853 0.464 ( 3.755 -0.368 -0.779) 3.853 0.509 ( -2.473 4.129 -0.462) 4.835 0.509 ( 2.473 4.129 -0.462) 4.835 0.593 ( -1.814 1.884 0.257) 2.628 0.593 ( 1.814 1.884 0.257) 2.628 0.626 ( -0.559 3.911 -0.492) 3.981 0.626 ( 0.559 3.911 -0.492) 3.981 0.676 ( -0.899 3.132 -0.807) 3.357 0.676 ( 0.899 3.132 -0.807) 3.357 0.748 ( -1.210 -0.853 0.445) 1.546 0.748 ( 1.210 -0.853 0.445) 1.546 0.807 ( -0.751 0.972 -1.035) 1.606 0.807 ( 0.751 0.972 -1.035) 1.606 0.840 ( -0.770 0.404 1.334) 1.593 0.840 ( 0.770 0.404 1.334) 1.593 0.864 ( -2.378 -0.163 0.199) 2.392 0.864 ( 2.378 -0.163 0.199) 2.392 0.881 ( -1.428 1.600 0.572) 2.220 0.881 ( 1.428 1.600 0.572) 2.220 0.939 ( -1.532 0.194 0.321) 1.577 0.939 ( 1.532 0.194 0.321) 1.577 0.969 ( -0.826 -0.219 0.904) 1.244 0.969 ( 0.826 -0.219 0.904) 1.244 1.005 ( -0.781 -0.186 -0.707) 1.070 1.005 ( 0.781 -0.186 -0.707) 1.070 1.055 ( -0.742 0.786 1.801) 2.100 1.055 ( 0.742 0.786 1.801) 2.100 1.187 ( -1.398 -0.293 0.605) 1.551 1.187 ( 1.398 -0.293 0.605) 1.551 1.247 ( -0.822 -1.321 0.396) 1.606 1.247 ( 0.822 -1.321 0.396) 1.606 1.257 ( -0.456 -0.544 -0.102) 0.717 1.257 ( 0.456 -0.544 -0.102) 0.717 1.341 ( -1.258 -1.940 -1.140) 2.578 1.341 ( 1.258 -1.940 -1.140) 2.578 1.386 ( -0.880 -2.660 -0.395) 2.829 1.386 ( 0.880 -2.660 -0.395) 2.829 3.114 ( -0.432 -0.576 -0.412) 0.830 3.114 ( 0.432 -0.576 -0.412) 0.830 3.191 ( -1.535 -0.329 -0.540) 1.660 3.191 ( 1.535 -0.329 -0.540) 1.660 3.247 ( -0.626 -1.232 0.275) 1.409 3.247 ( 0.626 -1.232 0.275) 1.409 3.298 ( -0.565 0.519 0.625) 0.989 3.298 ( 0.565 0.519 0.625) 0.989 3.332 ( -0.417 3.572 0.171) 3.601 3.332 ( 0.417 3.572 0.171) 3.601 3.495 ( -0.495 -1.353 0.520) 1.532 3.495 ( 0.495 -1.353 0.520) 1.532 3.525 ( -0.674 -1.469 0.820) 1.812 3.525 ( 0.674 -1.469 0.820) 1.812 3.540 ( -0.902 -0.263 -0.004) 0.940 3.540 ( 0.902 -0.263 -0.004) 0.940 3.599 ( -1.707 1.648 -0.461) 2.417 3.599 ( 1.707 1.648 -0.461) 2.417 3.614 ( -0.470 1.489 -0.283) 1.587 3.614 ( 0.470 1.489 -0.283) 1.587 3.648 ( -0.350 1.271 -0.394) 1.376 3.648 ( 0.350 1.271 -0.394) 1.376 3.696 ( -1.485 1.879 -0.229) 2.406 3.696 ( 1.485 1.879 -0.229) 2.406 3.756 ( -0.664 0.234 0.014) 0.704 3.756 ( 0.664 0.234 0.014) 0.704 3.800 ( -3.888 -0.228 -1.392) 4.136 3.800 ( 3.888 -0.228 -1.392) 4.136 3.924 ( -1.094 -1.404 -0.258) 1.799 3.924 ( 1.094 -1.404 -0.258) 1.799 3.948 ( -0.896 -1.189 0.560) 1.591 3.948 ( 0.896 -1.189 0.560) 1.591 ======================= Grid point 65 (18/30) ======================= q-point: ( 0.33 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.389 ( 4.561 4.561 0.930) 6.517 0.423 ( 1.507 1.507 -1.458) 2.582 0.471 ( 1.877 1.877 1.602) 3.100 0.517 ( 1.854 1.854 -0.038) 2.622 0.528 ( -0.194 -0.194 1.554) 1.578 0.590 ( 0.857 0.857 -0.471) 1.300 0.610 ( 1.597 1.597 1.790) 2.881 0.627 ( 0.409 0.409 1.473) 1.582 0.666 ( 1.517 1.517 1.176) 2.446 0.691 ( 1.366 1.366 0.760) 2.076 0.699 ( 0.229 0.229 -0.153) 0.358 0.710 ( 1.754 1.754 -0.072) 2.481 0.726 ( 3.053 3.053 -0.353) 4.332 0.778 ( 2.184 2.184 -0.433) 3.119 0.789 ( 0.958 0.958 1.286) 1.869 0.799 ( -0.507 -0.507 4.595) 4.651 0.802 ( 1.832 1.832 -2.306) 3.469 0.844 ( 3.185 3.185 -0.247) 4.511 0.866 ( 0.641 0.641 -0.619) 1.098 0.891 ( -0.402 -0.402 0.545) 0.788 0.902 ( 0.490 0.490 0.032) 0.693 0.905 ( -1.737 -1.737 0.566) 2.521 0.924 ( -0.382 -0.382 -1.070) 1.199 0.933 ( 0.234 0.234 0.411) 0.528 0.953 ( -0.418 -0.418 -1.684) 1.784 0.986 ( -0.451 -0.451 -1.010) 1.194 1.008 ( -0.234 -0.234 -1.462) 1.499 1.019 ( -0.027 -0.027 -1.811) 1.811 1.066 ( 2.912 2.912 1.910) 4.540 1.110 ( 2.350 2.350 0.903) 3.444 1.113 ( 3.075 3.075 0.882) 4.437 1.158 ( -0.048 -0.048 -0.764) 0.767 1.233 ( -1.635 -1.635 1.899) 2.991 1.243 ( -2.083 -2.083 1.115) 3.149 1.272 ( -0.819 -0.819 0.116) 1.164 1.275 ( -1.105 -1.105 0.218) 1.579 1.309 ( -1.712 -1.712 -0.733) 2.530 1.338 ( -2.784 -2.784 -0.185) 3.941 1.338 ( -1.705 -1.705 -0.329) 2.434 1.344 ( -2.480 -2.480 -1.656) 3.879 3.102 ( 0.535 0.535 -0.443) 0.877 3.110 ( -0.077 -0.077 -0.747) 0.754 3.190 ( -0.719 -0.719 0.144) 1.027 3.205 ( -0.589 -0.589 -0.667) 1.067 3.224 ( -1.850 -1.850 -0.072) 2.617 3.226 ( -1.304 -1.304 -0.130) 1.849 3.296 ( -0.652 -0.652 0.590) 1.095 3.303 ( -0.990 -0.990 0.303) 1.432 3.386 ( 1.673 1.673 0.654) 2.455 3.391 ( 1.153 1.153 0.445) 1.691 3.468 ( -0.326 -0.326 0.222) 0.512 3.488 ( -0.267 -0.267 0.416) 0.562 3.492 ( -1.137 -1.137 1.223) 2.021 3.517 ( -1.160 -1.160 1.153) 2.005 3.530 ( -0.718 -0.718 -0.560) 1.160 3.539 ( -1.280 -1.280 -0.456) 1.866 3.602 ( 5.007 5.007 0.540) 7.102 3.628 ( 1.166 1.166 -0.033) 1.650 3.630 ( 1.175 1.175 0.131) 1.667 3.655 ( 1.738 1.738 -1.071) 2.681 3.660 ( 1.372 1.372 -0.937) 2.155 3.663 ( 3.575 3.575 -1.931) 5.412 3.709 ( 1.416 1.416 0.296) 2.024 3.715 ( 0.804 0.804 -0.178) 1.151 3.745 ( 1.275 1.275 -1.115) 2.120 3.746 ( 0.238 0.238 -0.581) 0.671 3.788 ( -0.771 -0.771 1.382) 1.760 3.839 ( 0.155 0.155 -0.446) 0.497 3.870 ( -1.560 -1.560 -0.109) 2.208 3.906 ( -1.078 -1.078 -1.291) 1.998 3.941 ( -1.692 -1.692 0.593) 2.466 3.946 ( -1.610 -1.610 0.470) 2.325 ======================= Grid point 66 (19/30) ======================= q-point: (-0.50 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.465 ( -1.192 3.050 1.125) 3.463 0.465 ( 1.192 3.050 1.125) 3.463 0.480 ( -1.835 2.147 0.491) 2.866 0.480 ( 1.835 2.147 0.491) 2.866 0.580 ( -2.629 1.164 -0.224) 2.884 0.580 ( 2.629 1.164 -0.224) 2.884 0.616 ( -1.379 0.270 1.584) 2.117 0.616 ( 1.379 0.270 1.584) 2.117 0.686 ( -0.618 3.128 1.322) 3.452 0.686 ( 0.618 3.128 1.322) 3.452 0.726 ( -0.343 0.495 1.289) 1.423 0.726 ( 0.343 0.495 1.289) 1.423 0.768 ( -0.700 3.290 1.093) 3.537 0.768 ( 0.700 3.290 1.093) 3.537 0.810 ( -1.735 -0.252 -0.146) 1.759 0.810 ( 1.735 -0.252 -0.146) 1.759 0.845 ( -1.559 -0.474 0.377) 1.673 0.845 ( 1.559 -0.474 0.377) 1.673 0.871 ( -0.649 0.384 -0.083) 0.759 0.871 ( 0.649 0.384 -0.083) 0.759 0.900 ( -1.187 0.617 -0.817) 1.568 0.900 ( 1.187 0.617 -0.817) 1.568 0.929 ( -0.569 -0.551 -0.911) 1.208 0.929 ( 0.569 -0.551 -0.911) 1.208 0.965 ( -1.536 -0.616 -1.006) 1.936 0.965 ( 1.536 -0.616 -1.006) 1.936 1.011 ( -0.328 0.480 -1.472) 1.582 1.011 ( 0.328 0.480 -1.472) 1.582 1.107 ( -1.012 4.610 0.793) 4.786 1.107 ( 1.012 4.610 0.793) 4.786 1.179 ( -0.103 -0.629 0.311) 0.709 1.179 ( 0.103 -0.629 0.311) 0.709 1.216 ( -0.021 -1.585 1.564) 2.226 1.216 ( 0.021 -1.585 1.564) 2.226 1.250 ( -0.172 0.075 -0.037) 0.192 1.250 ( 0.172 0.075 -0.037) 0.192 1.299 ( -0.748 -2.236 -0.966) 2.548 1.299 ( 0.748 -2.236 -0.966) 2.548 1.323 ( -0.173 -3.765 -0.304) 3.781 1.323 ( 0.173 -3.765 -0.304) 3.781 3.112 ( -0.171 0.376 -0.624) 0.748 3.112 ( 0.171 0.376 -0.624) 0.748 3.186 ( -1.065 -0.286 -0.219) 1.125 3.186 ( 1.065 -0.286 -0.219) 1.125 3.212 ( -0.693 -1.772 -0.201) 1.913 3.212 ( 0.693 -1.772 -0.201) 1.913 3.290 ( -0.222 -0.830 0.266) 0.899 3.290 ( 0.222 -0.830 0.266) 0.899 3.397 ( -0.191 1.996 0.621) 2.099 3.397 ( 0.191 1.996 0.621) 2.099 3.472 ( -0.683 -0.820 0.853) 1.366 3.472 ( 0.683 -0.820 0.853) 1.366 3.497 ( -0.860 -1.338 0.999) 1.878 3.497 ( 0.860 -1.338 0.999) 1.878 3.524 ( -0.199 -1.115 -0.601) 1.283 3.524 ( 0.199 -1.115 -0.601) 1.283 3.640 ( -0.148 1.260 0.049) 1.270 3.640 ( 0.148 1.260 0.049) 1.270 3.666 ( -1.042 3.419 -0.542) 3.615 3.666 ( 1.042 3.419 -0.542) 3.615 3.682 ( -1.215 3.451 -0.708) 3.727 3.682 ( 1.215 3.451 -0.708) 3.727 3.730 ( -1.439 1.451 -0.106) 2.046 3.730 ( 1.439 1.451 -0.106) 2.046 3.756 ( -0.853 -0.062 0.034) 0.856 3.756 ( 0.853 -0.062 0.034) 0.856 3.805 ( -4.364 0.660 -0.635) 4.459 3.805 ( 4.364 0.660 -0.635) 4.459 3.884 ( -2.778 -2.315 -0.484) 3.648 3.884 ( 2.778 -2.315 -0.484) 3.648 3.920 ( -0.662 -2.084 0.383) 2.220 3.920 ( 0.662 -2.084 0.383) 2.220 ======================= Grid point 76 (20/30) ======================= q-point: (-0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.504 ( 0.000 0.000 1.849) 1.849 0.504 ( 0.000 0.000 1.849) 1.849 0.524 ( 0.000 0.000 1.852) 1.852 0.524 ( 0.000 0.000 1.852) 1.852 0.580 ( -0.000 -0.000 1.934) 1.934 0.580 ( 0.000 0.000 1.934) 1.934 0.598 ( -0.000 -0.000 -0.958) 0.958 0.598 ( -0.000 -0.000 -0.958) 0.958 0.727 ( 0.000 0.000 3.534) 3.534 0.727 ( 0.000 0.000 3.534) 3.534 0.735 ( 0.000 0.000 1.756) 1.756 0.735 ( 0.000 0.000 1.756) 1.756 0.792 ( 0.000 0.000 1.788) 1.788 0.792 ( 0.000 0.000 1.788) 1.788 0.821 ( -0.000 -0.000 2.034) 2.034 0.821 ( 0.000 0.000 2.034) 2.034 0.826 ( 0.000 0.000 -2.483) 2.483 0.826 ( 0.000 0.000 -2.483) 2.483 0.870 ( 0.000 0.000 0.053) 0.053 0.870 ( 0.000 0.000 0.053) 0.053 0.909 ( -0.000 -0.000 -2.333) 2.333 0.909 ( 0.000 0.000 -2.333) 2.333 0.925 ( 0.000 0.000 -1.573) 1.573 0.925 ( 0.000 0.000 -1.573) 1.573 0.957 ( 0.000 0.000 -1.989) 1.989 0.957 ( 0.000 0.000 -1.989) 1.989 1.017 ( 0.000 0.000 -1.770) 1.770 1.017 ( 0.000 0.000 -1.770) 1.770 1.163 ( 0.000 0.000 0.586) 0.586 1.163 ( 0.000 0.000 0.586) 0.586 1.179 ( 0.000 0.000 -0.126) 0.126 1.179 ( 0.000 0.000 -0.126) 0.126 1.201 ( -0.000 -0.000 1.921) 1.921 1.201 ( 0.000 0.000 1.921) 1.921 1.258 ( 0.000 0.000 -0.514) 0.514 1.258 ( 0.000 0.000 -0.514) 0.514 1.261 ( 0.000 0.000 -0.164) 0.164 1.261 ( 0.000 0.000 -0.164) 0.164 1.279 ( 0.000 0.000 -0.144) 0.144 1.279 ( 0.000 0.000 -0.144) 0.144 3.120 ( 0.000 0.000 -0.716) 0.716 3.120 ( 0.000 0.000 -0.716) 0.716 3.178 ( 0.000 0.000 0.144) 0.144 3.178 ( 0.000 0.000 0.144) 0.144 3.196 ( 0.000 0.000 -0.564) 0.564 3.196 ( 0.000 0.000 -0.564) 0.564 3.280 ( 0.000 0.000 0.089) 0.089 3.280 ( 0.000 0.000 0.089) 0.089 3.411 ( 0.000 0.000 0.848) 0.848 3.411 ( 0.000 0.000 0.848) 0.848 3.467 ( 0.000 0.000 0.934) 0.934 3.467 ( 0.000 0.000 0.934) 0.934 3.482 ( -0.000 -0.000 1.077) 1.077 3.482 ( 0.000 0.000 1.077) 1.077 3.512 ( 0.000 0.000 -0.800) 0.800 3.512 ( 0.000 0.000 -0.800) 0.800 3.652 ( 0.000 0.000 0.212) 0.212 3.652 ( 0.000 0.000 0.212) 0.212 3.688 ( 0.000 0.000 -1.377) 1.377 3.688 ( 0.000 0.000 -1.377) 1.377 3.739 ( 0.000 0.000 -0.219) 0.219 3.739 ( 0.000 0.000 -0.219) 0.219 3.739 ( 0.000 0.000 -0.117) 0.117 3.739 ( 0.000 0.000 -0.117) 0.117 3.780 ( 0.000 0.000 1.789) 1.789 3.780 ( 0.000 0.000 1.789) 1.789 3.799 ( -0.000 -0.000 -1.668) 1.668 3.799 ( 0.000 0.000 -1.668) 1.668 3.868 ( -0.000 -0.000 -1.672) 1.672 3.868 ( 0.000 0.000 -1.672) 1.672 3.880 ( 0.000 0.000 1.199) 1.199 3.880 ( 0.000 0.000 1.199) 1.199 ======================= Grid point 98 (21/30) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.322 ( 0.000 -0.000 -0.000) 0.000 0.322 ( 0.000 0.000 -0.000) 0.000 0.465 ( 0.000 0.000 0.000) 0.000 0.465 ( 0.000 0.000 0.000) 0.000 0.508 ( 0.000 0.000 -8.881) 8.881 0.508 ( -0.000 0.000 8.881) 8.881 0.551 ( 0.000 -0.000 -0.624) 0.624 0.551 ( -0.000 -0.000 0.624) 0.624 0.557 ( 0.000 0.000 -0.000) 0.000 0.557 ( 0.000 0.000 -0.000) 0.000 0.563 ( 0.000 0.000 0.000) 0.000 0.563 ( 0.000 0.000 0.000) 0.000 0.584 ( 0.000 0.000 0.000) 0.000 0.584 ( -0.000 0.000 0.000) 0.000 0.706 ( 0.000 0.000 0.000) 0.000 0.706 ( 0.000 0.000 0.000) 0.000 0.732 ( -0.000 -0.000 -0.598) 0.598 0.732 ( -0.000 -0.000 0.598) 0.598 0.855 ( 0.000 0.000 -0.340) 0.340 0.855 ( -0.000 0.000 0.340) 0.340 0.884 ( 0.000 0.000 -0.000) 0.000 0.884 ( 0.000 0.000 -0.000) 0.000 0.887 ( 0.000 0.000 -3.648) 3.648 0.887 ( 0.000 0.000 3.648) 3.648 0.926 ( 0.000 0.000 0.000) 0.000 0.926 ( 0.000 0.000 0.000) 0.000 0.997 ( -0.000 -0.000 0.000) 0.000 0.997 ( 0.000 0.000 0.000) 0.000 1.045 ( 0.000 0.000 0.000) 0.000 1.045 ( 0.000 0.000 0.000) 0.000 1.129 ( 0.000 0.000 -1.972) 1.972 1.129 ( 0.000 0.000 1.972) 1.972 1.341 ( 0.000 0.000 -0.000) 0.000 1.341 ( 0.000 0.000 -0.000) 0.000 1.350 ( 0.000 0.000 0.000) 0.000 1.350 ( -0.000 -0.000 0.000) 0.000 1.377 ( -0.000 -0.000 -0.549) 0.549 1.377 ( 0.000 0.000 0.549) 0.549 1.482 ( 0.000 0.000 -1.789) 1.789 1.482 ( 0.000 0.000 1.789) 1.789 3.134 ( 0.000 0.000 -1.296) 1.296 3.134 ( -0.000 -0.000 1.296) 1.296 3.221 ( -0.000 -0.000 0.000) 0.000 3.221 ( 0.000 0.000 0.000) 0.000 3.271 ( 0.000 0.000 0.000) 0.000 3.271 ( 0.000 0.000 0.000) 0.000 3.301 ( 0.000 0.000 -1.081) 1.081 3.301 ( 0.000 0.000 1.081) 1.081 3.326 ( -0.000 -0.000 0.000) 0.000 3.326 ( 0.000 0.000 0.000) 0.000 3.355 ( 0.000 0.000 0.000) 0.000 3.355 ( 0.000 0.000 0.000) 0.000 3.530 ( 0.000 0.000 -0.664) 0.664 3.530 ( 0.000 0.000 0.664) 0.664 3.557 ( 0.000 0.000 -0.223) 0.223 3.557 ( -0.000 -0.000 0.223) 0.223 3.562 ( 0.000 0.000 0.000) 0.000 3.562 ( 0.000 0.000 0.000) 0.000 3.565 ( 0.000 0.000 -0.209) 0.209 3.565 ( 0.000 0.000 0.209) 0.209 3.589 ( 0.000 -0.000 -0.030) 0.030 3.589 ( 0.000 0.000 0.030) 0.030 3.637 ( 0.000 0.000 0.000) 0.000 3.637 ( 0.000 0.000 0.000) 0.000 3.688 ( 0.000 0.000 -2.739) 2.739 3.688 ( -0.000 -0.000 2.739) 2.739 3.925 ( -0.000 0.000 -1.607) 1.607 3.925 ( -0.000 0.000 1.607) 1.607 3.934 ( 0.000 0.000 0.000) 0.000 3.934 ( 0.000 0.000 0.000) 0.000 3.978 ( 0.000 0.000 0.000) 0.000 3.978 ( -0.000 -0.000 0.000) 0.000 ======================= Grid point 100 (22/30) ======================= q-point: ( 0.17 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.331 ( 0.983 0.000 0.000) 0.983 0.381 ( 4.051 0.000 -0.000) 4.051 0.387 ( -3.509 0.000 0.000) 3.509 0.460 ( -0.483 0.000 0.000) 0.483 0.523 ( 1.019 0.000 0.000) 1.019 0.526 ( -1.444 0.000 -0.000) 1.444 0.528 ( -1.099 0.000 0.000) 1.099 0.575 ( -0.228 0.000 -0.000) 0.228 0.575 ( 1.532 0.000 -0.000) 1.532 0.580 ( 1.182 0.000 0.000) 1.182 0.594 ( 1.340 0.000 0.000) 1.340 0.610 ( 4.683 0.000 0.000) 4.683 0.641 ( 5.537 0.000 0.000) 5.537 0.645 ( 5.413 0.000 0.000) 5.413 0.682 ( -2.001 0.000 0.000) 2.001 0.749 ( 1.565 0.000 0.000) 1.565 0.751 ( 1.707 0.000 -0.000) 1.707 0.796 ( 10.112 0.000 0.000) 10.112 0.858 ( 0.362 0.000 0.000) 0.362 0.865 ( -0.601 0.000 0.000) 0.601 0.871 ( 0.323 0.000 0.000) 0.323 0.881 ( 0.948 0.000 -0.000) 0.948 0.883 ( -0.526 0.000 0.000) 0.526 0.927 ( 3.070 0.000 0.000) 3.070 0.929 ( 0.250 0.000 0.000) 0.250 0.952 ( 0.978 0.000 0.000) 0.978 0.992 ( -0.431 0.000 0.000) 0.431 1.011 ( 3.465 0.000 0.000) 3.465 1.023 ( -2.250 0.000 0.000) 2.250 1.042 ( -0.350 0.000 0.000) 0.350 1.134 ( 0.289 0.000 -1.957) 1.978 1.134 ( 0.302 0.000 1.957) 1.980 1.324 ( -1.666 0.000 -0.000) 1.666 1.328 ( -2.151 0.000 0.000) 2.151 1.329 ( -2.063 0.000 0.000) 2.063 1.341 ( -0.053 0.000 -0.000) 0.053 1.373 ( -0.402 0.000 -0.000) 0.402 1.374 ( -0.169 0.000 0.000) 0.169 1.444 ( -3.709 0.000 -0.000) 3.709 1.468 ( -1.358 0.000 0.000) 1.358 3.122 ( -0.824 0.000 0.000) 0.824 3.124 ( -0.639 0.000 -0.000) 0.639 3.222 ( 0.088 0.000 0.000) 0.088 3.237 ( -3.207 0.000 0.000) 3.207 3.263 ( -0.751 0.000 0.000) 0.751 3.285 ( 1.757 0.000 0.000) 1.757 3.301 ( 0.206 0.000 0.000) 0.206 3.317 ( -0.794 0.000 0.000) 0.794 3.338 ( -1.525 0.000 0.000) 1.525 3.348 ( 2.532 0.000 0.000) 2.532 3.363 ( 3.395 0.000 -0.000) 3.395 3.372 ( 6.209 0.000 0.000) 6.209 3.538 ( -0.997 0.000 0.000) 0.997 3.539 ( 0.462 0.000 0.000) 0.462 3.540 ( 0.553 0.000 -0.000) 0.553 3.546 ( -1.290 0.000 0.000) 1.290 3.564 ( 0.594 0.000 0.000) 0.594 3.572 ( -0.553 0.000 0.000) 0.553 3.572 ( 1.554 0.000 0.000) 1.554 3.574 ( 1.628 0.000 0.000) 1.628 3.587 ( -0.137 0.000 0.000) 0.137 3.603 ( 0.736 0.000 0.000) 0.736 3.635 ( -0.120 0.000 0.000) 0.120 3.663 ( 1.550 0.000 0.000) 1.550 3.693 ( 1.019 0.000 0.000) 1.019 3.705 ( 2.015 0.000 -0.000) 2.015 3.856 ( -5.179 0.000 0.000) 5.179 3.919 ( -1.536 0.000 0.000) 1.536 3.927 ( 0.176 0.000 0.000) 0.176 3.931 ( -0.271 0.000 0.000) 0.271 3.970 ( -0.817 0.000 0.000) 0.817 3.999 ( 0.696 0.000 0.000) 0.696 ======================= Grid point 102 (23/30) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.360 ( 2.108 0.000 0.000) 2.108 0.370 ( 1.854 0.000 -0.000) 1.854 0.443 ( 2.646 0.000 0.000) 2.646 0.444 ( -1.479 0.000 0.000) 1.479 0.506 ( -0.491 0.000 -0.000) 0.491 0.514 ( -0.492 0.000 0.000) 0.492 0.516 ( -1.722 0.000 0.000) 1.722 0.567 ( -2.018 0.000 0.000) 2.018 0.570 ( 0.000 0.000 0.000) 0.000 0.590 ( -0.246 0.000 0.000) 0.246 0.617 ( 0.994 0.000 0.000) 0.994 0.648 ( -1.339 0.000 0.000) 1.339 0.706 ( 4.383 0.000 0.000) 4.383 0.719 ( 2.813 0.000 0.000) 2.813 0.760 ( 6.298 0.000 0.000) 6.298 0.777 ( 1.039 0.000 0.000) 1.039 0.779 ( 0.909 0.000 -0.000) 0.909 0.855 ( 0.435 0.000 0.000) 0.435 0.863 ( -0.264 0.000 0.000) 0.264 0.866 ( -0.836 0.000 0.000) 0.836 0.866 ( 0.339 0.000 0.000) 0.339 0.920 ( 2.232 0.000 0.000) 2.232 0.936 ( 0.721 0.000 0.000) 0.721 0.955 ( -2.321 0.000 0.000) 2.321 0.976 ( 1.997 0.000 0.000) 1.997 0.984 ( 2.618 0.000 0.000) 2.618 0.988 ( 0.178 0.000 0.000) 0.178 1.000 ( 5.784 0.000 0.000) 5.784 1.028 ( -1.211 0.000 0.000) 1.211 1.102 ( 2.823 0.000 0.000) 2.823 1.132 ( 1.668 0.000 0.000) 1.668 1.155 ( 2.111 0.000 -0.000) 2.111 1.283 ( -2.197 0.000 -0.000) 2.197 1.284 ( -2.507 0.000 0.000) 2.507 1.287 ( -2.017 0.000 0.000) 2.017 1.339 ( -0.615 0.000 0.000) 0.615 1.345 ( -4.269 0.000 0.000) 4.269 1.361 ( -0.837 0.000 0.000) 0.837 1.388 ( 0.065 0.000 0.000) 0.065 1.437 ( -1.746 0.000 0.000) 1.746 3.116 ( -0.108 0.000 0.000) 0.108 3.117 ( 0.373 0.000 -0.000) 0.373 3.188 ( -1.698 0.000 0.000) 1.698 3.225 ( 0.239 0.000 0.000) 0.239 3.247 ( -0.915 0.000 0.000) 0.915 3.255 ( -3.446 0.000 0.000) 3.446 3.298 ( 0.429 0.000 0.000) 0.429 3.303 ( -0.520 0.000 0.000) 0.520 3.311 ( -1.085 0.000 0.000) 1.085 3.347 ( -1.312 0.000 0.000) 1.312 3.467 ( 4.827 0.000 0.000) 4.827 3.517 ( 1.507 0.000 0.000) 1.507 3.530 ( -0.274 0.000 0.000) 0.274 3.539 ( 5.621 0.000 0.000) 5.621 3.544 ( 0.097 0.000 0.000) 0.097 3.545 ( 0.031 0.000 -0.000) 0.031 3.564 ( -0.092 0.000 0.000) 0.092 3.579 ( 0.994 0.000 0.000) 0.994 3.584 ( -0.175 0.000 0.000) 0.175 3.599 ( 0.759 0.000 0.000) 0.759 3.605 ( 0.693 0.000 0.000) 0.693 3.613 ( 1.949 0.000 0.000) 1.949 3.635 ( 0.203 0.000 0.000) 0.203 3.671 ( -0.108 0.000 0.000) 0.108 3.733 ( 2.363 0.000 0.000) 2.363 3.750 ( 2.128 0.000 0.000) 2.128 3.768 ( -3.599 0.000 0.000) 3.599 3.868 ( -4.009 0.000 0.000) 4.009 3.927 ( -0.012 0.000 0.000) 0.012 3.939 ( 1.187 0.000 0.000) 1.187 3.951 ( -1.094 0.000 0.000) 1.094 3.996 ( -0.990 0.000 0.000) 0.990 ======================= Grid point 104 (24/30) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.405 ( -2.465 0.000 0.000) 2.465 0.405 ( 2.465 0.000 0.000) 2.465 0.435 ( -3.858 0.000 0.000) 3.858 0.435 ( 3.858 0.000 0.000) 3.858 0.507 ( -0.349 0.000 0.000) 0.349 0.507 ( 0.349 0.000 0.000) 0.349 0.518 ( -2.684 0.000 0.000) 2.684 0.518 ( 2.684 0.000 0.000) 2.684 0.578 ( -0.728 0.000 0.000) 0.728 0.578 ( 0.728 0.000 0.000) 0.728 0.632 ( -0.647 0.000 0.000) 0.647 0.632 ( 0.647 0.000 0.000) 0.647 0.746 ( -0.012 0.000 0.000) 0.012 0.746 ( 0.012 0.000 0.000) 0.012 0.785 ( -0.037 0.000 0.000) 0.037 0.785 ( 0.037 0.000 0.000) 0.037 0.862 ( -0.580 0.000 0.000) 0.580 0.862 ( 0.580 0.000 0.000) 0.580 0.865 ( -0.317 0.000 0.000) 0.317 0.865 ( 0.317 0.000 0.000) 0.317 0.871 ( -4.856 0.000 0.000) 4.856 0.871 ( 4.856 0.000 -0.000) 4.856 0.948 ( -0.284 0.000 0.000) 0.284 0.948 ( 0.284 0.000 0.000) 0.284 1.000 ( -1.327 0.000 0.000) 1.327 1.000 ( 1.327 0.000 -0.000) 1.327 1.006 ( -0.527 0.000 0.000) 0.527 1.006 ( 0.527 0.000 0.000) 0.527 1.080 ( -2.554 0.000 0.000) 2.554 1.080 ( 2.554 0.000 0.000) 2.554 1.198 ( -0.811 0.000 0.000) 0.811 1.198 ( 0.811 0.000 0.000) 0.811 1.256 ( -2.155 0.000 0.000) 2.155 1.256 ( 2.155 0.000 0.000) 2.155 1.263 ( -0.219 0.000 0.000) 0.219 1.263 ( 0.219 0.000 0.000) 0.219 1.346 ( -0.672 0.000 0.000) 0.672 1.346 ( 0.672 0.000 0.000) 0.672 1.406 ( -1.461 0.000 0.000) 1.461 1.406 ( 1.461 0.000 0.000) 1.461 3.121 ( -0.371 0.000 0.000) 0.371 3.121 ( 0.371 0.000 0.000) 0.371 3.193 ( -2.449 0.000 0.000) 2.449 3.193 ( 2.449 0.000 0.000) 2.449 3.232 ( -0.569 0.000 0.000) 0.569 3.232 ( 0.569 0.000 0.000) 0.569 3.300 ( -0.165 0.000 0.000) 0.165 3.300 ( 0.165 0.000 0.000) 0.165 3.317 ( -1.508 0.000 0.000) 1.508 3.317 ( 1.508 0.000 0.000) 1.508 3.513 ( -0.571 0.000 0.000) 0.571 3.513 ( 0.571 0.000 0.000) 0.571 3.545 ( -0.015 0.000 0.000) 0.015 3.545 ( 0.015 0.000 0.000) 0.015 3.548 ( -1.756 0.000 0.000) 1.756 3.548 ( 1.756 0.000 0.000) 1.756 3.579 ( -0.392 0.000 0.000) 0.392 3.579 ( 0.392 0.000 0.000) 0.392 3.597 ( -0.743 0.000 0.000) 0.743 3.597 ( 0.743 0.000 0.000) 0.743 3.636 ( -0.476 0.000 0.000) 0.476 3.636 ( 0.476 0.000 0.000) 0.476 3.667 ( -1.134 0.000 0.000) 1.134 3.667 ( 1.134 0.000 0.000) 1.134 3.753 ( -1.264 0.000 0.000) 1.264 3.753 ( 1.264 0.000 0.000) 1.264 3.783 ( -3.105 0.000 0.000) 3.105 3.783 ( 3.105 0.000 0.000) 3.105 3.933 ( -0.672 0.000 0.000) 0.672 3.933 ( 0.672 0.000 0.000) 0.672 3.968 ( -1.729 0.000 0.000) 1.729 3.968 ( 1.729 0.000 0.000) 1.729 ======================= Grid point 114 (25/30) ======================= q-point: ( 0.17 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.337 ( -0.310 -0.310 -5.630) 5.647 0.337 ( -0.310 -0.310 5.630) 5.647 0.450 ( 1.478 1.478 -2.594) 3.331 0.450 ( 1.478 1.478 2.594) 3.331 0.542 ( 0.733 0.733 -0.275) 1.073 0.542 ( 0.733 0.733 0.275) 1.073 0.577 ( 1.237 1.237 -0.938) 1.985 0.577 ( 1.237 1.237 0.938) 1.985 0.613 ( 2.164 2.164 -0.013) 3.061 0.613 ( 2.164 2.164 0.013) 3.061 0.634 ( 2.591 2.591 -0.240) 3.672 0.634 ( 2.591 2.591 0.240) 3.672 0.643 ( 1.622 1.622 -0.494) 2.347 0.643 ( 1.622 1.622 0.494) 2.347 0.744 ( 1.512 1.512 -0.004) 2.138 0.744 ( 1.512 1.512 0.004) 2.138 0.779 ( 2.651 2.651 -0.950) 3.868 0.779 ( 2.651 2.651 0.950) 3.868 0.863 ( 0.211 0.211 -2.304) 2.323 0.863 ( 0.211 0.211 2.304) 2.323 0.890 ( 1.207 1.207 -1.261) 2.122 0.890 ( 1.207 1.207 1.261) 2.122 0.913 ( 0.801 0.801 -0.619) 1.290 0.913 ( 0.801 0.801 0.619) 1.290 0.956 ( 0.341 0.341 -0.001) 0.482 0.956 ( 0.341 0.341 0.001) 0.482 1.007 ( 1.857 1.857 -0.804) 2.746 1.007 ( 1.857 1.857 0.804) 2.746 1.022 ( -1.090 -1.090 -0.621) 1.662 1.022 ( -1.090 -1.090 0.621) 1.662 1.132 ( -0.236 -0.236 -2.122) 2.148 1.132 ( -0.236 -0.236 2.122) 2.148 1.316 ( -1.319 -1.319 -0.257) 1.883 1.316 ( -1.319 -1.319 0.257) 1.883 1.325 ( -0.960 -0.960 -0.000) 1.358 1.325 ( -0.960 -0.960 0.000) 1.358 1.361 ( -1.029 -1.029 -0.658) 1.597 1.361 ( -1.029 -1.029 0.658) 1.597 1.432 ( -2.369 -2.369 -1.084) 3.521 1.432 ( -2.369 -2.369 1.084) 3.521 3.112 ( -0.751 -0.751 -1.042) 1.488 3.112 ( -0.751 -0.751 1.042) 1.488 3.236 ( -1.526 -1.526 -0.005) 2.159 3.236 ( -1.526 -1.526 0.005) 2.159 3.280 ( 0.230 0.230 -0.783) 0.848 3.280 ( 0.230 0.230 0.783) 0.848 3.312 ( 0.935 0.935 -0.010) 1.323 3.312 ( 0.935 0.935 0.010) 1.323 3.340 ( -0.161 -0.161 -1.027) 1.052 3.340 ( -0.161 -0.161 1.027) 1.052 3.398 ( 3.976 3.976 -0.810) 5.682 3.398 ( 3.976 3.976 0.810) 5.682 3.533 ( -0.361 -0.361 -0.308) 0.596 3.533 ( -0.361 -0.361 0.308) 0.596 3.552 ( -0.231 -0.231 -0.677) 0.752 3.552 ( -0.231 -0.231 0.677) 0.752 3.565 ( 0.061 0.061 -0.695) 0.700 3.565 ( 0.061 0.061 0.695) 0.700 3.576 ( 0.810 0.810 -0.114) 1.152 3.576 ( 0.810 0.810 0.114) 1.152 3.600 ( 0.792 0.792 -0.452) 1.208 3.600 ( 0.792 0.792 0.452) 1.208 3.672 ( 1.382 1.382 -0.557) 2.033 3.672 ( 1.382 1.382 0.557) 2.033 3.702 ( 0.701 0.701 -1.381) 1.700 3.702 ( 0.701 0.701 1.381) 1.700 3.863 ( -1.936 -1.936 -0.397) 2.767 3.863 ( -1.936 -1.936 0.397) 2.767 3.918 ( -0.770 -0.770 -0.265) 1.121 3.918 ( -0.770 -0.770 0.265) 1.121 3.988 ( -0.301 -0.301 -0.378) 0.570 3.988 ( -0.301 -0.301 0.378) 0.570 ======================= Grid point 116 (26/30) ======================= q-point: ( 0.33 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.366 ( 3.690 0.627 -0.000) 3.743 0.369 ( 2.989 -1.114 0.000) 3.190 0.453 ( 1.751 5.629 0.000) 5.895 0.481 ( -0.166 -0.133 -0.000) 0.213 0.513 ( -2.667 1.620 0.000) 3.120 0.560 ( -0.596 2.330 0.000) 2.405 0.578 ( -0.516 5.204 -0.000) 5.230 0.596 ( 0.285 2.614 0.000) 2.629 0.613 ( -0.295 4.259 0.000) 4.269 0.630 ( -0.530 3.428 0.000) 3.469 0.650 ( 0.767 2.482 0.000) 2.598 0.685 ( 0.349 3.837 0.000) 3.853 0.713 ( 3.242 -0.502 -0.000) 3.280 0.716 ( 2.245 1.958 0.000) 2.979 0.735 ( 5.789 -1.533 0.000) 5.989 0.794 ( 1.362 1.357 0.000) 1.923 0.809 ( 1.254 2.419 0.000) 2.725 0.859 ( 1.369 0.318 0.000) 1.406 0.860 ( -0.626 -0.103 -0.000) 0.634 0.883 ( 0.471 0.568 0.000) 0.739 0.898 ( -0.073 3.130 0.000) 3.131 0.907 ( 2.159 -0.929 -0.000) 2.350 0.925 ( 1.408 0.406 -0.000) 1.465 0.954 ( -1.351 -1.163 0.000) 1.783 0.963 ( 1.508 -1.309 0.000) 1.997 0.966 ( -1.538 -0.906 -0.000) 1.785 0.982 ( 1.952 -0.746 0.000) 2.090 1.011 ( -1.065 -1.880 0.000) 2.161 1.038 ( 3.248 3.501 0.000) 4.776 1.100 ( 1.826 0.005 0.000) 1.826 1.125 ( 2.660 -0.458 0.000) 2.699 1.144 ( 1.980 -1.061 0.000) 2.246 1.278 ( -2.212 -0.510 0.000) 2.270 1.279 ( -2.244 -0.433 -0.000) 2.286 1.287 ( -2.248 -0.185 0.000) 2.256 1.319 ( -0.216 -2.070 0.000) 2.082 1.333 ( -4.096 -1.012 -0.000) 4.219 1.340 ( -1.013 -2.022 0.000) 2.262 1.370 ( -0.633 -1.776 0.000) 1.886 1.406 ( -1.451 -3.154 0.000) 3.472 3.104 ( 0.201 -0.714 0.000) 0.742 3.105 ( -0.048 -0.773 -0.000) 0.775 3.188 ( -1.781 0.088 0.000) 1.783 3.234 ( -1.855 -0.940 0.000) 2.080 3.242 ( -0.922 -2.393 0.000) 2.565 3.263 ( -0.824 -0.192 0.000) 0.846 3.309 ( -0.781 1.184 0.000) 1.418 3.320 ( -0.201 2.764 0.000) 2.772 3.334 ( -0.759 -0.385 0.000) 0.851 3.342 ( -0.254 3.742 0.000) 3.751 3.468 ( 3.464 0.375 0.000) 3.484 3.503 ( 1.552 -1.342 0.000) 2.051 3.531 ( -0.201 0.036 0.000) 0.205 3.539 ( -0.462 -0.979 0.000) 1.082 3.553 ( -0.638 -0.074 -0.000) 0.642 3.556 ( 0.200 -0.462 0.000) 0.503 3.557 ( 1.253 -0.366 -0.000) 1.306 3.566 ( 4.516 1.817 0.000) 4.868 3.593 ( 1.153 1.678 0.000) 2.036 3.604 ( 0.792 1.361 0.000) 1.574 3.621 ( 1.683 0.874 0.000) 1.897 3.623 ( 1.258 0.849 -0.000) 1.518 3.662 ( -0.474 2.291 0.000) 2.340 3.693 ( -0.150 2.117 0.000) 2.122 3.728 ( 2.584 -0.528 0.000) 2.638 3.745 ( 2.150 -0.465 0.000) 2.199 3.781 ( -3.493 1.378 0.000) 3.755 3.870 ( -3.653 0.130 0.000) 3.655 3.891 ( 1.743 -3.547 0.000) 3.952 3.918 ( 0.146 -1.083 0.000) 1.093 3.964 ( -1.259 0.090 0.000) 1.262 3.981 ( -1.147 -1.400 0.000) 1.810 ======================= Grid point 118 (27/30) ======================= q-point: (-0.50 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.427 ( -0.462 1.223 0.000) 1.307 0.427 ( 0.462 1.223 0.000) 1.307 0.459 ( -0.204 0.291 0.000) 0.355 0.459 ( 0.204 0.291 0.000) 0.355 0.511 ( -3.786 5.203 0.000) 6.435 0.511 ( 3.786 5.203 0.000) 6.435 0.585 ( -1.057 4.083 0.000) 4.217 0.585 ( 1.057 4.083 0.000) 4.217 0.618 ( -0.670 3.431 0.000) 3.496 0.618 ( 0.670 3.431 0.000) 3.496 0.667 ( -1.080 3.797 0.000) 3.947 0.667 ( 1.080 3.797 0.000) 3.947 0.750 ( -0.308 0.268 0.000) 0.409 0.750 ( 0.308 0.268 0.000) 0.409 0.799 ( -0.711 1.156 0.000) 1.357 0.799 ( 0.711 1.156 0.000) 1.357 0.859 ( -2.763 -0.253 0.000) 2.775 0.859 ( 2.763 -0.253 0.000) 2.775 0.868 ( -2.937 0.132 0.000) 2.939 0.868 ( 2.937 0.132 -0.000) 2.939 0.893 ( -0.512 2.275 0.000) 2.332 0.893 ( 0.512 2.275 0.000) 2.332 0.939 ( -0.383 -0.748 0.000) 0.840 0.939 ( 0.383 -0.748 0.000) 0.840 0.976 ( -1.024 -1.936 0.000) 2.190 0.976 ( 1.024 -1.936 -0.000) 2.190 0.997 ( -0.367 -1.260 0.000) 1.312 0.997 ( 0.367 -1.260 0.000) 1.312 1.082 ( -1.522 0.541 0.000) 1.615 1.082 ( 1.522 0.541 0.000) 1.615 1.194 ( -0.123 -0.459 0.000) 0.475 1.194 ( 0.123 -0.459 0.000) 0.475 1.248 ( -0.968 -0.591 0.000) 1.134 1.248 ( 0.968 -0.591 0.000) 1.134 1.260 ( -0.305 -0.318 0.000) 0.441 1.260 ( 0.305 -0.318 0.000) 0.441 1.324 ( -0.567 -2.112 0.000) 2.187 1.324 ( 0.567 -2.112 0.000) 2.187 1.381 ( -1.117 -2.569 0.000) 2.802 1.381 ( 1.117 -2.569 0.000) 2.802 3.109 ( -0.148 -0.739 0.000) 0.754 3.109 ( 0.148 -0.739 0.000) 0.754 3.185 ( -1.725 -0.286 0.000) 1.749 3.185 ( 1.725 -0.286 0.000) 1.749 3.250 ( -0.613 -1.446 0.000) 1.570 3.250 ( 0.613 -1.446 0.000) 1.570 3.307 ( -0.639 0.454 0.000) 0.783 3.307 ( 0.639 0.454 0.000) 0.783 3.333 ( -0.474 3.617 0.000) 3.648 3.333 ( 0.474 3.617 0.000) 3.648 3.505 ( -0.655 -0.791 0.000) 1.027 3.505 ( 0.655 -0.791 0.000) 1.027 3.534 ( -0.715 -1.528 0.000) 1.687 3.534 ( 0.715 -1.528 -0.000) 1.687 3.542 ( -0.306 -0.766 0.000) 0.825 3.542 ( 0.306 -0.766 0.000) 0.825 3.593 ( -1.727 2.000 0.000) 2.643 3.593 ( 1.727 2.000 0.000) 2.643 3.607 ( -0.340 1.594 0.000) 1.630 3.607 ( 0.340 1.594 0.000) 1.630 3.643 ( -0.393 0.694 0.000) 0.798 3.643 ( 0.393 0.694 0.000) 0.798 3.691 ( -0.893 2.067 0.000) 2.252 3.691 ( 0.893 2.067 0.000) 2.252 3.755 ( -0.099 0.134 0.000) 0.166 3.755 ( 0.099 0.134 0.000) 0.166 3.785 ( -3.903 0.356 0.000) 3.919 3.785 ( 3.903 0.356 0.000) 3.919 3.920 ( -0.507 -1.627 0.000) 1.704 3.920 ( 0.507 -1.627 0.000) 1.704 3.955 ( -0.933 -1.169 0.000) 1.496 3.955 ( 0.933 -1.169 0.000) 1.496 ======================= Grid point 130 (28/30) ======================= q-point: ( 0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.406 ( 4.017 4.017 -0.574) 5.710 0.406 ( 4.017 4.017 0.574) 5.710 0.503 ( 1.635 1.635 -1.277) 2.641 0.503 ( 1.635 1.635 1.277) 2.641 0.565 ( 0.190 0.190 -1.694) 1.715 0.565 ( 0.190 0.190 1.694) 1.715 0.642 ( 1.035 1.035 -0.569) 1.570 0.642 ( 1.035 1.035 0.569) 1.570 0.689 ( 1.688 1.688 -0.019) 2.388 0.689 ( 1.688 1.688 0.019) 2.388 0.714 ( 2.265 2.265 -0.651) 3.269 0.714 ( 2.265 2.265 0.651) 3.269 0.716 ( 2.642 2.642 -2.812) 4.676 0.716 ( 2.642 2.642 2.812) 4.676 0.810 ( 1.897 1.897 -0.298) 2.700 0.810 ( 1.897 1.897 0.298) 2.700 0.859 ( 0.872 0.872 -0.009) 1.233 0.859 ( 0.872 0.872 0.009) 1.233 0.870 ( 0.258 0.258 -1.608) 1.649 0.870 ( 0.258 0.258 1.608) 1.649 0.907 ( -0.901 -0.901 -0.578) 1.400 0.907 ( -0.901 -0.901 0.578) 1.400 0.938 ( -1.041 -1.041 -0.062) 1.473 0.938 ( -1.041 -1.041 0.062) 1.473 0.951 ( -0.098 -0.098 -3.083) 3.086 0.951 ( -0.098 -0.098 3.083) 3.086 0.974 ( -0.353 -0.353 -0.561) 0.750 0.974 ( -0.353 -0.353 0.561) 0.750 1.122 ( 1.206 1.206 -2.467) 2.999 1.122 ( 1.206 1.206 2.467) 2.999 1.122 ( 2.311 2.311 -0.006) 3.268 1.122 ( 2.311 2.311 0.006) 3.268 1.265 ( -1.247 -1.247 -0.932) 1.995 1.265 ( -1.247 -1.247 0.932) 1.995 1.272 ( -1.711 -1.711 -0.962) 2.604 1.272 ( -1.711 -1.711 0.962) 2.604 1.308 ( -1.513 -1.513 -1.051) 2.384 1.308 ( -1.513 -1.513 1.051) 2.384 1.335 ( -2.486 -2.486 -0.004) 3.515 1.335 ( -2.486 -2.486 0.004) 3.515 3.099 ( 0.161 0.161 -0.241) 0.332 3.099 ( 0.161 0.161 0.241) 0.332 3.194 ( -0.631 -0.631 -0.228) 0.921 3.194 ( -0.631 -0.631 0.228) 0.921 3.224 ( -1.668 -1.668 -0.013) 2.359 3.224 ( -1.668 -1.668 0.013) 2.359 3.305 ( -1.038 -1.038 -0.199) 1.481 3.305 ( -1.038 -1.038 0.199) 1.481 3.396 ( 1.609 1.609 -0.097) 2.277 3.396 ( 1.609 1.609 0.097) 2.277 3.481 ( 0.137 0.137 -0.877) 0.898 3.481 ( 0.137 0.137 0.877) 0.898 3.516 ( -1.079 -1.079 -0.998) 1.823 3.516 ( -1.079 -1.079 0.998) 1.823 3.534 ( -1.261 -1.261 -0.230) 1.798 3.534 ( -1.261 -1.261 0.230) 1.798 3.620 ( 3.915 3.915 -1.085) 5.643 3.620 ( 3.915 3.915 1.085) 5.643 3.632 ( 2.114 2.114 -0.647) 3.059 3.632 ( 2.114 2.114 0.647) 3.059 3.642 ( 1.176 1.176 -0.404) 1.712 3.642 ( 1.176 1.176 0.404) 1.712 3.713 ( 1.000 1.000 -0.008) 1.414 3.713 ( 1.000 1.000 0.008) 1.414 3.737 ( 0.902 0.902 -0.100) 1.279 3.737 ( 0.902 0.902 0.100) 1.279 3.818 ( -0.405 -0.405 -1.112) 1.250 3.818 ( -0.405 -0.405 1.112) 1.250 3.880 ( -1.316 -1.316 -0.852) 2.046 3.880 ( -1.316 -1.316 0.852) 2.046 3.950 ( -1.651 -1.651 -0.155) 2.340 3.950 ( -1.651 -1.651 0.155) 2.340 ======================= Grid point 132 (29/30) ======================= q-point: (-0.50 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.484 ( -0.362 4.748 0.000) 4.762 0.484 ( 0.362 4.748 0.000) 4.762 0.489 ( -1.451 2.779 0.000) 3.135 0.489 ( 1.451 2.779 0.000) 3.135 0.574 ( -2.067 0.896 0.000) 2.253 0.574 ( 2.067 0.896 0.000) 2.253 0.636 ( -0.996 0.301 0.000) 1.040 0.636 ( 0.996 0.301 0.000) 1.040 0.696 ( -0.143 4.851 0.000) 4.853 0.696 ( 0.143 4.851 0.000) 4.853 0.746 ( -1.989 2.713 0.000) 3.364 0.746 ( 1.989 2.713 0.000) 3.364 0.763 ( -0.793 1.839 0.000) 2.003 0.763 ( 0.793 1.839 0.000) 2.003 0.818 ( -2.053 1.376 0.000) 2.472 0.818 ( 2.053 1.376 0.000) 2.472 0.859 ( -2.918 0.221 -0.000) 2.926 0.859 ( 2.918 0.221 0.000) 2.926 0.881 ( -1.090 0.843 0.000) 1.378 0.881 ( 1.090 0.843 0.000) 1.378 0.901 ( -1.220 -2.865 0.000) 3.114 0.901 ( 1.220 -2.865 -0.000) 3.114 0.913 ( -2.229 -1.386 0.000) 2.625 0.913 ( 2.229 -1.386 -0.000) 2.625 0.957 ( -0.665 -0.127 0.000) 0.677 0.957 ( 0.665 -0.127 -0.000) 0.677 0.968 ( -1.042 -1.330 -0.000) 1.689 0.968 ( 1.042 -1.330 0.000) 1.689 1.119 ( -0.427 3.586 0.000) 3.611 1.119 ( 0.427 3.586 0.000) 3.611 1.182 ( -1.077 -0.691 0.000) 1.279 1.182 ( 1.077 -0.691 0.000) 1.279 1.240 ( -0.259 -0.248 -0.000) 0.359 1.240 ( 0.259 -0.248 0.000) 0.359 1.250 ( -0.237 -0.767 0.000) 0.803 1.250 ( 0.237 -0.767 -0.000) 0.803 1.282 ( -0.173 -1.682 -0.000) 1.691 1.282 ( 0.173 -1.682 0.000) 1.691 1.319 ( -0.404 -3.741 0.000) 3.762 1.319 ( 0.404 -3.741 0.000) 3.762 3.104 ( -0.083 0.276 0.000) 0.288 3.104 ( 0.083 0.276 0.000) 0.288 3.183 ( -1.048 0.071 0.000) 1.051 3.183 ( 1.048 0.071 0.000) 1.051 3.210 ( -0.871 -2.172 0.000) 2.340 3.210 ( 0.871 -2.172 0.000) 2.340 3.293 ( -0.074 -1.056 0.000) 1.059 3.293 ( 0.074 -1.056 0.000) 1.059 3.405 ( -0.281 2.361 0.000) 2.378 3.405 ( 0.281 2.361 0.000) 2.378 3.489 ( -0.170 -0.607 0.000) 0.630 3.489 ( 0.170 -0.607 0.000) 0.630 3.503 ( -0.291 -1.359 0.000) 1.390 3.503 ( 0.291 -1.359 -0.000) 1.390 3.519 ( -0.225 -1.450 0.000) 1.468 3.519 ( 0.225 -1.450 0.000) 1.468 3.640 ( -0.093 1.775 0.000) 1.777 3.640 ( 0.093 1.775 0.000) 1.777 3.655 ( -0.003 1.426 0.000) 1.426 3.655 ( 0.003 1.426 0.000) 1.426 3.675 ( -1.621 4.887 0.000) 5.149 3.675 ( 1.621 4.887 0.000) 5.149 3.729 ( -1.136 1.488 0.000) 1.872 3.729 ( 1.136 1.488 0.000) 1.872 3.754 ( -0.859 0.090 0.000) 0.864 3.754 ( 0.859 0.090 0.000) 0.864 3.802 ( -3.611 1.425 0.000) 3.882 3.802 ( 3.611 1.425 0.000) 3.882 3.874 ( -2.180 -3.003 0.000) 3.711 3.874 ( 2.180 -3.003 0.000) 3.711 3.926 ( -0.192 -2.079 0.000) 2.088 3.926 ( 0.192 -2.079 0.000) 2.088 ======================= Grid point 152 (30/30) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.530 ( 0.000 0.000 0.000) 0.000 0.530 ( 0.000 0.000 0.000) 0.000 0.567 ( 0.000 0.000 -1.996) 1.996 0.567 ( 0.000 0.000 -1.996) 1.996 0.567 ( -0.000 -0.000 1.996) 1.996 0.567 ( 0.000 0.000 1.996) 1.996 0.606 ( -0.000 -0.000 0.000) 0.000 0.606 ( -0.000 -0.000 0.000) 0.000 0.765 ( -0.000 -0.000 0.000) 0.000 0.765 ( 0.000 0.000 0.000) 0.000 0.776 ( 0.000 0.000 -2.186) 2.186 0.776 ( 0.000 0.000 -2.186) 2.186 0.776 ( -0.000 -0.000 2.186) 2.186 0.776 ( 0.000 0.000 2.186) 2.186 0.848 ( 0.000 0.000 -3.272) 3.272 0.848 ( 0.000 0.000 -3.272) 3.272 0.848 ( -0.000 -0.000 3.272) 3.272 0.848 ( 0.000 0.000 3.272) 3.272 0.865 ( 0.000 0.000 0.000) 0.000 0.865 ( 0.000 0.000 0.000) 0.000 0.880 ( 0.000 0.000 -0.000) 0.000 0.880 ( 0.000 0.000 -0.000) 0.000 0.894 ( 0.000 0.000 0.000) 0.000 0.894 ( 0.000 0.000 0.000) 0.000 0.953 ( 0.000 0.000 -0.000) 0.000 0.953 ( 0.000 0.000 -0.000) 0.000 0.958 ( -0.000 -0.000 0.000) 0.000 0.958 ( 0.000 0.000 0.000) 0.000 1.174 ( 0.000 0.000 -0.400) 0.400 1.174 ( 0.000 0.000 -0.400) 0.400 1.174 ( 0.000 0.000 0.400) 0.400 1.174 ( 0.000 0.000 0.400) 0.400 1.239 ( -0.000 -0.000 -1.457) 1.457 1.239 ( 0.000 0.000 -1.457) 1.457 1.239 ( 0.000 0.000 1.457) 1.457 1.239 ( 0.000 0.000 1.457) 1.457 1.263 ( -0.000 -0.000 0.000) 0.000 1.263 ( -0.000 -0.000 0.000) 0.000 1.273 ( 0.000 0.000 0.000) 0.000 1.273 ( 0.000 0.000 0.000) 0.000 3.111 ( 0.000 0.000 0.000) 0.000 3.111 ( 0.000 0.000 0.000) 0.000 3.184 ( 0.000 0.000 -0.466) 0.466 3.184 ( 0.000 0.000 -0.466) 0.466 3.184 ( 0.000 0.000 0.466) 0.466 3.184 ( 0.000 0.000 0.466) 0.466 3.281 ( 0.000 0.000 0.000) 0.000 3.281 ( 0.000 0.000 0.000) 0.000 3.422 ( 0.000 0.000 0.000) 0.000 3.422 ( 0.000 0.000 0.000) 0.000 3.490 ( -0.000 -0.000 -1.191) 1.191 3.490 ( 0.000 0.000 -1.191) 1.191 3.490 ( -0.000 -0.000 1.191) 1.191 3.490 ( 0.000 0.000 1.191) 1.191 3.497 ( -0.000 -0.000 0.000) 0.000 3.497 ( -0.000 -0.000 0.000) 0.000 3.656 ( 0.000 0.000 -0.000) 0.000 3.656 ( 0.000 0.000 0.000) 0.000 3.667 ( 0.000 0.000 -0.000) 0.000 3.667 ( 0.000 0.000 0.000) 0.000 3.738 ( 0.000 0.000 -0.033) 0.033 3.738 ( 0.000 0.000 -0.033) 0.033 3.738 ( 0.000 0.000 0.033) 0.033 3.738 ( 0.000 0.000 0.033) 0.033 3.780 ( 0.000 0.000 0.000) 0.000 3.780 ( 0.000 0.000 0.000) 0.000 3.824 ( -0.000 -0.000 -2.320) 2.320 3.824 ( 0.000 0.000 -2.320) 2.320 3.824 ( 0.000 0.000 2.320) 2.320 3.824 ( 0.000 0.000 2.320) 2.320 3.893 ( 0.000 0.000 0.000) 0.000 3.893 ( 0.000 0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/10368 10.0 4.361 4.361 2.186 -0.000 0.000 0.000 3/10368 20.0 1.909 1.909 0.834 -0.000 -0.000 0.000 3/10368 30.0 1.261 1.261 0.535 -0.000 -0.000 0.000 3/10368 40.0 0.948 0.948 0.398 -0.000 -0.000 0.000 3/10368 50.0 0.763 0.763 0.317 -0.000 -0.000 0.000 3/10368 60.0 0.639 0.639 0.264 -0.000 0.000 0.000 3/10368 70.0 0.550 0.550 0.226 -0.000 0.000 0.000 3/10368 80.0 0.483 0.483 0.198 -0.000 0.000 0.000 3/10368 90.0 0.431 0.431 0.176 -0.000 0.000 0.000 3/10368 100.0 0.389 0.389 0.158 -0.000 0.000 0.000 3/10368 110.0 0.354 0.354 0.144 -0.000 0.000 0.000 3/10368 120.0 0.325 0.325 0.132 -0.000 0.000 0.000 3/10368 130.0 0.300 0.300 0.122 -0.000 0.000 0.000 3/10368 140.0 0.279 0.279 0.113 -0.000 0.000 0.000 3/10368 150.0 0.261 0.261 0.106 -0.000 0.000 0.000 3/10368 160.0 0.245 0.245 0.099 -0.000 0.000 0.000 3/10368 170.0 0.230 0.230 0.093 -0.000 0.000 0.000 3/10368 180.0 0.218 0.218 0.088 -0.000 0.000 0.000 3/10368 190.0 0.206 0.206 0.083 -0.000 0.000 0.000 3/10368 200.0 0.196 0.196 0.079 -0.000 0.000 0.000 3/10368 210.0 0.187 0.187 0.076 -0.000 0.000 0.000 3/10368 220.0 0.178 0.178 0.072 -0.000 0.000 0.000 3/10368 230.0 0.171 0.171 0.069 -0.000 0.000 0.000 3/10368 240.0 0.164 0.164 0.066 -0.000 0.000 0.000 3/10368 250.0 0.157 0.157 0.063 -0.000 0.000 0.000 3/10368 260.0 0.151 0.151 0.061 -0.000 0.000 0.000 3/10368 270.0 0.146 0.146 0.059 -0.000 0.000 0.000 3/10368 280.0 0.140 0.140 0.057 -0.000 0.000 0.000 3/10368 290.0 0.136 0.136 0.055 -0.000 0.000 0.000 3/10368 300.0 0.131 0.131 0.053 -0.000 0.000 0.000 3/10368 310.0 0.127 0.127 0.051 -0.000 0.000 0.000 3/10368 320.0 0.123 0.123 0.050 -0.000 0.000 0.000 3/10368 330.0 0.119 0.119 0.048 -0.000 0.000 0.000 3/10368 340.0 0.116 0.116 0.047 -0.000 0.000 0.000 3/10368 350.0 0.112 0.112 0.045 -0.000 0.000 0.000 3/10368 360.0 0.109 0.109 0.044 -0.000 0.000 0.000 3/10368 370.0 0.106 0.106 0.043 -0.000 0.000 0.000 3/10368 380.0 0.104 0.104 0.042 -0.000 0.000 0.000 3/10368 390.0 0.101 0.101 0.041 -0.000 0.000 0.000 3/10368 400.0 0.098 0.098 0.040 -0.000 0.000 0.000 3/10368 410.0 0.096 0.096 0.039 -0.000 0.000 0.000 3/10368 420.0 0.094 0.094 0.038 -0.000 0.000 0.000 3/10368 430.0 0.091 0.091 0.037 -0.000 0.000 0.000 3/10368 440.0 0.089 0.089 0.036 -0.000 0.000 0.000 3/10368 450.0 0.087 0.087 0.035 -0.000 0.000 0.000 3/10368 460.0 0.086 0.086 0.035 -0.000 0.000 0.000 3/10368 470.0 0.084 0.084 0.034 -0.000 0.000 0.000 3/10368 480.0 0.082 0.082 0.033 -0.000 0.000 0.000 3/10368 490.0 0.080 0.080 0.032 -0.000 0.000 0.000 3/10368 500.0 0.079 0.079 0.032 -0.000 0.000 0.000 3/10368 510.0 0.077 0.077 0.031 -0.000 0.000 0.000 3/10368 520.0 0.076 0.076 0.031 -0.000 0.000 0.000 3/10368 530.0 0.074 0.074 0.030 -0.000 0.000 0.000 3/10368 540.0 0.073 0.073 0.029 -0.000 0.000 0.000 3/10368 550.0 0.072 0.072 0.029 -0.000 0.000 0.000 3/10368 560.0 0.070 0.070 0.028 -0.000 0.000 0.000 3/10368 570.0 0.069 0.069 0.028 -0.000 0.000 0.000 3/10368 580.0 0.068 0.068 0.027 -0.000 0.000 0.000 3/10368 590.0 0.067 0.067 0.027 -0.000 0.000 0.000 3/10368 600.0 0.066 0.066 0.026 -0.000 0.000 0.000 3/10368 610.0 0.065 0.065 0.026 -0.000 0.000 0.000 3/10368 620.0 0.063 0.063 0.026 -0.000 0.000 0.000 3/10368 630.0 0.062 0.062 0.025 -0.000 0.000 0.000 3/10368 640.0 0.062 0.062 0.025 -0.000 0.000 0.000 3/10368 650.0 0.061 0.061 0.024 -0.000 0.000 0.000 3/10368 660.0 0.060 0.060 0.024 -0.000 0.000 0.000 3/10368 670.0 0.059 0.059 0.024 -0.000 0.000 0.000 3/10368 680.0 0.058 0.058 0.023 -0.000 0.000 0.000 3/10368 690.0 0.057 0.057 0.023 -0.000 0.000 0.000 3/10368 700.0 0.056 0.056 0.023 -0.000 0.000 0.000 3/10368 710.0 0.055 0.055 0.022 -0.000 0.000 0.000 3/10368 720.0 0.055 0.055 0.022 -0.000 0.000 0.000 3/10368 730.0 0.054 0.054 0.022 -0.000 0.000 0.000 3/10368 740.0 0.053 0.053 0.021 -0.000 0.000 0.000 3/10368 750.0 0.053 0.053 0.021 -0.000 0.000 0.000 3/10368 760.0 0.052 0.052 0.021 -0.000 0.000 0.000 3/10368 770.0 0.051 0.051 0.021 -0.000 0.000 0.000 3/10368 780.0 0.050 0.050 0.020 -0.000 0.000 0.000 3/10368 790.0 0.050 0.050 0.020 -0.000 0.000 0.000 3/10368 800.0 0.049 0.049 0.020 -0.000 0.000 0.000 3/10368 810.0 0.049 0.049 0.020 -0.000 0.000 0.000 3/10368 820.0 0.048 0.048 0.019 -0.000 0.000 0.000 3/10368 830.0 0.047 0.047 0.019 -0.000 0.000 0.000 3/10368 840.0 0.047 0.047 0.019 -0.000 0.000 0.000 3/10368 850.0 0.046 0.046 0.019 -0.000 0.000 0.000 3/10368 860.0 0.046 0.046 0.018 -0.000 0.000 0.000 3/10368 870.0 0.045 0.045 0.018 -0.000 0.000 0.000 3/10368 880.0 0.045 0.045 0.018 -0.000 0.000 0.000 3/10368 890.0 0.044 0.044 0.018 -0.000 0.000 0.000 3/10368 900.0 0.044 0.044 0.018 -0.000 0.000 0.000 3/10368 910.0 0.043 0.043 0.017 -0.000 0.000 0.000 3/10368 920.0 0.043 0.043 0.017 -0.000 0.000 0.000 3/10368 930.0 0.042 0.042 0.017 -0.000 0.000 0.000 3/10368 940.0 0.042 0.042 0.017 -0.000 0.000 0.000 3/10368 950.0 0.041 0.041 0.017 -0.000 0.000 0.000 3/10368 960.0 0.041 0.041 0.017 -0.000 0.000 0.000 3/10368 970.0 0.041 0.041 0.016 -0.000 0.000 0.000 3/10368 980.0 0.040 0.040 0.016 -0.000 0.000 0.000 3/10368 990.0 0.040 0.040 0.016 -0.000 0.000 0.000 3/10368 1000.0 0.039 0.039 0.016 -0.000 0.000 0.000 3/10368 Thermal conductivity related properties were written into "kappa-m664.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 18:13:46]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|