----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 00:08:48]------------------------- Compiled with OpenMP support (max 48 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) Number of symmetry operations in supercell: 288 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.151847070000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.151847070000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.504305150000000 Atomic positions (fractional): *1 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 2 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 *3 Te 0.50000000000000 0.00000000000000 0.63928398818405 127.600 4 Te 0.00000000000000 0.50000000000000 0.36071601181595 127.600 *5 Nd 0.00000000000000 0.50000000000000 0.80289728457990 144.242 6 Nd 0.50000000000000 0.00000000000000 0.19710271542010 144.242 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.151847070000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.151847070000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.504305150000000 Atomic positions (fractional): *1 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 > 1 2 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 > 2 *3 Te 0.50000000000000 0.00000000000000 0.63928398818405 127.600 > 3 4 Te 0.00000000000000 0.50000000000000 0.36071601181595 127.600 > 4 *5 Nd 0.00000000000000 0.50000000000000 0.80289728457990 144.242 > 5 6 Nd 0.50000000000000 0.00000000000000 0.19710271542010 144.242 > 6 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.455541210000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.455541210000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.008610300000001 Atomic positions (fractional): *1 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 > 1 2 F 0.33333333333333 0.00000000000000 0.00000000000000 18.998 > 1 3 F 0.66666666666667 0.00000000000000 0.00000000000000 18.998 > 1 4 F 0.00000000000000 0.33333333333333 0.00000000000000 18.998 > 1 5 F 0.33333333333333 0.33333333333333 0.00000000000000 18.998 > 1 6 F 0.66666666666667 0.33333333333333 0.00000000000000 18.998 > 1 7 F 0.00000000000000 0.66666666666667 0.00000000000000 18.998 > 1 8 F 0.33333333333333 0.66666666666667 0.00000000000000 18.998 > 1 9 F 0.66666666666667 0.66666666666667 0.00000000000000 18.998 > 1 10 F 0.00000000000000 0.00000000000000 0.50000000000000 18.998 > 1 11 F 0.33333333333333 0.00000000000000 0.50000000000000 18.998 > 1 12 F 0.66666666666667 0.00000000000000 0.50000000000000 18.998 > 1 13 F 0.00000000000000 0.33333333333333 0.50000000000000 18.998 > 1 14 F 0.33333333333333 0.33333333333333 0.50000000000000 18.998 > 1 15 F 0.66666666666667 0.33333333333333 0.50000000000000 18.998 > 1 16 F 0.00000000000000 0.66666666666667 0.50000000000000 18.998 > 1 17 F 0.33333333333333 0.66666666666667 0.50000000000000 18.998 > 1 18 F 0.66666666666667 0.66666666666667 0.50000000000000 18.998 > 1 19 F 0.16666666666667 0.16666666666667 0.00000000000000 18.998 > 2 20 F 0.50000000000000 0.16666666666667 0.00000000000000 18.998 > 2 21 F 0.83333333333333 0.16666666666667 0.00000000000000 18.998 > 2 22 F 0.16666666666667 0.50000000000000 0.00000000000000 18.998 > 2 23 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 > 2 24 F 0.83333333333333 0.50000000000000 0.00000000000000 18.998 > 2 25 F 0.16666666666667 0.83333333333333 0.00000000000000 18.998 > 2 26 F 0.50000000000000 0.83333333333333 0.00000000000000 18.998 > 2 27 F 0.83333333333333 0.83333333333333 0.00000000000000 18.998 > 2 28 F 0.16666666666667 0.16666666666667 0.50000000000000 18.998 > 2 29 F 0.50000000000000 0.16666666666667 0.50000000000000 18.998 > 2 30 F 0.83333333333333 0.16666666666667 0.50000000000000 18.998 > 2 31 F 0.16666666666667 0.50000000000000 0.50000000000000 18.998 > 2 32 F 0.50000000000000 0.50000000000000 0.50000000000000 18.998 > 2 33 F 0.83333333333333 0.50000000000000 0.50000000000000 18.998 > 2 34 F 0.16666666666667 0.83333333333333 0.50000000000000 18.998 > 2 35 F 0.50000000000000 0.83333333333333 0.50000000000000 18.998 > 2 36 F 0.83333333333333 0.83333333333333 0.50000000000000 18.998 > 2 *37 Te 0.16666666666667 0.00000000000000 0.31964199409202 127.600 > 3 38 Te 0.50000000000000 0.00000000000000 0.31964199409202 127.600 > 3 39 Te 0.83333333333333 0.00000000000000 0.31964199409202 127.600 > 3 40 Te 0.16666666666667 0.33333333333333 0.31964199409202 127.600 > 3 41 Te 0.50000000000000 0.33333333333333 0.31964199409202 127.600 > 3 42 Te 0.83333333333333 0.33333333333333 0.31964199409202 127.600 > 3 43 Te 0.16666666666667 0.66666666666667 0.31964199409202 127.600 > 3 44 Te 0.50000000000000 0.66666666666667 0.31964199409202 127.600 > 3 45 Te 0.83333333333333 0.66666666666667 0.31964199409202 127.600 > 3 46 Te 0.16666666666667 0.00000000000000 0.81964199409202 127.600 > 3 47 Te 0.50000000000000 0.00000000000000 0.81964199409202 127.600 > 3 48 Te 0.83333333333333 0.00000000000000 0.81964199409202 127.600 > 3 49 Te 0.16666666666667 0.33333333333333 0.81964199409202 127.600 > 3 50 Te 0.50000000000000 0.33333333333333 0.81964199409202 127.600 > 3 51 Te 0.83333333333333 0.33333333333333 0.81964199409202 127.600 > 3 52 Te 0.16666666666667 0.66666666666667 0.81964199409202 127.600 > 3 53 Te 0.50000000000000 0.66666666666667 0.81964199409202 127.600 > 3 54 Te 0.83333333333333 0.66666666666667 0.81964199409202 127.600 > 3 55 Te 0.00000000000000 0.16666666666667 0.18035800590798 127.600 > 4 56 Te 0.33333333333333 0.16666666666667 0.18035800590798 127.600 > 4 57 Te 0.66666666666667 0.16666666666667 0.18035800590798 127.600 > 4 58 Te 0.00000000000000 0.50000000000000 0.18035800590798 127.600 > 4 59 Te 0.33333333333333 0.50000000000000 0.18035800590798 127.600 > 4 60 Te 0.66666666666667 0.50000000000000 0.18035800590798 127.600 > 4 61 Te 0.00000000000000 0.83333333333333 0.18035800590798 127.600 > 4 62 Te 0.33333333333333 0.83333333333333 0.18035800590798 127.600 > 4 63 Te 0.66666666666667 0.83333333333333 0.18035800590798 127.600 > 4 64 Te 0.00000000000000 0.16666666666667 0.68035800590798 127.600 > 4 65 Te 0.33333333333333 0.16666666666667 0.68035800590798 127.600 > 4 66 Te 0.66666666666667 0.16666666666667 0.68035800590798 127.600 > 4 67 Te 0.00000000000000 0.50000000000000 0.68035800590798 127.600 > 4 68 Te 0.33333333333333 0.50000000000000 0.68035800590798 127.600 > 4 69 Te 0.66666666666667 0.50000000000000 0.68035800590798 127.600 > 4 70 Te 0.00000000000000 0.83333333333333 0.68035800590798 127.600 > 4 71 Te 0.33333333333333 0.83333333333333 0.68035800590798 127.600 > 4 72 Te 0.66666666666667 0.83333333333333 0.68035800590798 127.600 > 4 *73 Nd 0.00000000000000 0.16666666666667 0.40144864228995 144.242 > 5 74 Nd 0.33333333333333 0.16666666666667 0.40144864228995 144.242 > 5 75 Nd 0.66666666666667 0.16666666666667 0.40144864228995 144.242 > 5 76 Nd 0.00000000000000 0.50000000000000 0.40144864228995 144.242 > 5 77 Nd 0.33333333333333 0.50000000000000 0.40144864228995 144.242 > 5 78 Nd 0.66666666666667 0.50000000000000 0.40144864228995 144.242 > 5 79 Nd 0.00000000000000 0.83333333333333 0.40144864228995 144.242 > 5 80 Nd 0.33333333333333 0.83333333333333 0.40144864228995 144.242 > 5 81 Nd 0.66666666666667 0.83333333333333 0.40144864228995 144.242 > 5 82 Nd 0.00000000000000 0.16666666666667 0.90144864228995 144.242 > 5 83 Nd 0.33333333333333 0.16666666666667 0.90144864228995 144.242 > 5 84 Nd 0.66666666666667 0.16666666666667 0.90144864228995 144.242 > 5 85 Nd 0.00000000000000 0.50000000000000 0.90144864228995 144.242 > 5 86 Nd 0.33333333333333 0.50000000000000 0.90144864228995 144.242 > 5 87 Nd 0.66666666666667 0.50000000000000 0.90144864228995 144.242 > 5 88 Nd 0.00000000000000 0.83333333333333 0.90144864228995 144.242 > 5 89 Nd 0.33333333333333 0.83333333333333 0.90144864228995 144.242 > 5 90 Nd 0.66666666666667 0.83333333333333 0.90144864228995 144.242 > 5 91 Nd 0.16666666666667 0.00000000000000 0.09855135771005 144.242 > 6 92 Nd 0.50000000000000 0.00000000000000 0.09855135771005 144.242 > 6 93 Nd 0.83333333333333 0.00000000000000 0.09855135771005 144.242 > 6 94 Nd 0.16666666666667 0.33333333333333 0.09855135771005 144.242 > 6 95 Nd 0.50000000000000 0.33333333333333 0.09855135771005 144.242 > 6 96 Nd 0.83333333333333 0.33333333333333 0.09855135771005 144.242 > 6 97 Nd 0.16666666666667 0.66666666666667 0.09855135771005 144.242 > 6 98 Nd 0.50000000000000 0.66666666666667 0.09855135771005 144.242 > 6 99 Nd 0.83333333333333 0.66666666666667 0.09855135771005 144.242 > 6 100 Nd 0.16666666666667 0.00000000000000 0.59855135771005 144.242 > 6 101 Nd 0.50000000000000 0.00000000000000 0.59855135771005 144.242 > 6 102 Nd 0.83333333333333 0.00000000000000 0.59855135771005 144.242 > 6 103 Nd 0.16666666666667 0.33333333333333 0.59855135771005 144.242 > 6 104 Nd 0.50000000000000 0.33333333333333 0.59855135771005 144.242 > 6 105 Nd 0.83333333333333 0.33333333333333 0.59855135771005 144.242 > 6 106 Nd 0.16666666666667 0.66666666666667 0.59855135771005 144.242 > 6 107 Nd 0.50000000000000 0.66666666666667 0.59855135771005 144.242 > 6 108 Nd 0.83333333333333 0.66666666666667 0.59855135771005 144.242 > 6 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 19.0611714 0.0000000 0.0000000 0.0000000 19.0611714 0.0000000 0.0000000 0.0000000 6.8049551 -------------------------- Born effective charges -------------------------- 1 F -1.4915671 0.0000000 0.0000000 0.0000000 -1.4915671 0.0000000 0.0000000 0.0000000 -2.8775312 2 F -1.4915671 0.0000000 0.0000000 0.0000000 -1.4915671 0.0000000 0.0000000 0.0000000 -2.8775312 3 Te -3.4564998 0.0000000 0.0000000 0.0000000 -3.4564998 0.0000000 0.0000000 0.0000000 -1.2541715 4 Te -3.4564998 0.0000000 0.0000000 0.0000000 -3.4564998 0.0000000 0.0000000 0.0000000 -1.2541715 5 Nd 4.9480670 0.0000000 0.0000000 0.0000000 4.9480670 0.0000000 0.0000000 0.0000000 4.1317026 6 Nd 4.9480670 0.0000000 0.0000000 0.0000000 4.9480670 0.0000000 0.0000000 0.0000000 4.1317026 ---------------------------------------------------------------------------- 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: 324/324 Permutation basis: 3366/3366 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 256 Number of blocks in projector: 262 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: 96 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 72 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 64 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 24 Use standard eigh solver. Tree of FC basis block matrices: - (256, 250), data: False |-- (24, 24), data: True |-- (64, 61), data: True |-- (72, 72), data: True |-- (96, 93), data: True ----- Solver_atoms: 1 -- 108 / 108 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 80 / 80 - Time: 0.097 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.102 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 324/324 Permutation basis: 3366/3366 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 256 Number of blocks in projector: 262 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: 96 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 72 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 64 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 24 Use standard eigh solver. Tree of FC basis block matrices: - (256, 250), data: False |-- (24, 24), data: True |-- (64, 61), data: True |-- (72, 72), data: True |-- (96, 93), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 00:08:51]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:08:52]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.151847070000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.151847070000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.504305150000000 Atomic positions (fractional): 1 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 2 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 3 Te 0.50000000000000 0.00000000000000 0.63928398818405 127.600 4 Te 0.00000000000000 0.50000000000000 0.36071601181595 127.600 5 Nd 0.00000000000000 0.50000000000000 0.80289728457990 144.242 6 Nd 0.50000000000000 0.00000000000000 0.19710271542010 144.242 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.455541210000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.455541210000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.008610300000001 Atomic positions (fractional): 1 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 > 1 2 F 0.33333333333333 0.00000000000000 0.00000000000000 18.998 > 1 3 F 0.66666666666667 0.00000000000000 0.00000000000000 18.998 > 1 4 F 0.00000000000000 0.33333333333333 0.00000000000000 18.998 > 1 5 F 0.33333333333333 0.33333333333333 0.00000000000000 18.998 > 1 6 F 0.66666666666667 0.33333333333333 0.00000000000000 18.998 > 1 7 F 0.00000000000000 0.66666666666667 0.00000000000000 18.998 > 1 8 F 0.33333333333333 0.66666666666667 0.00000000000000 18.998 > 1 9 F 0.66666666666667 0.66666666666667 0.00000000000000 18.998 > 1 10 F 0.00000000000000 0.00000000000000 0.50000000000000 18.998 > 1 11 F 0.33333333333333 0.00000000000000 0.50000000000000 18.998 > 1 12 F 0.66666666666667 0.00000000000000 0.50000000000000 18.998 > 1 13 F 0.00000000000000 0.33333333333333 0.50000000000000 18.998 > 1 14 F 0.33333333333333 0.33333333333333 0.50000000000000 18.998 > 1 15 F 0.66666666666667 0.33333333333333 0.50000000000000 18.998 > 1 16 F 0.00000000000000 0.66666666666667 0.50000000000000 18.998 > 1 17 F 0.33333333333333 0.66666666666667 0.50000000000000 18.998 > 1 18 F 0.66666666666667 0.66666666666667 0.50000000000000 18.998 > 1 19 F 0.16666666666667 0.16666666666667 0.00000000000000 18.998 > 19 20 F 0.50000000000000 0.16666666666667 0.00000000000000 18.998 > 19 21 F 0.83333333333333 0.16666666666667 0.00000000000000 18.998 > 19 22 F 0.16666666666667 0.50000000000000 0.00000000000000 18.998 > 19 23 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 > 19 24 F 0.83333333333333 0.50000000000000 0.00000000000000 18.998 > 19 25 F 0.16666666666667 0.83333333333333 0.00000000000000 18.998 > 19 26 F 0.50000000000000 0.83333333333333 0.00000000000000 18.998 > 19 27 F 0.83333333333333 0.83333333333333 0.00000000000000 18.998 > 19 28 F 0.16666666666667 0.16666666666667 0.50000000000000 18.998 > 19 29 F 0.50000000000000 0.16666666666667 0.50000000000000 18.998 > 19 30 F 0.83333333333333 0.16666666666667 0.50000000000000 18.998 > 19 31 F 0.16666666666667 0.50000000000000 0.50000000000000 18.998 > 19 32 F 0.50000000000000 0.50000000000000 0.50000000000000 18.998 > 19 33 F 0.83333333333333 0.50000000000000 0.50000000000000 18.998 > 19 34 F 0.16666666666667 0.83333333333333 0.50000000000000 18.998 > 19 35 F 0.50000000000000 0.83333333333333 0.50000000000000 18.998 > 19 36 F 0.83333333333333 0.83333333333333 0.50000000000000 18.998 > 19 37 Te 0.16666666666667 0.00000000000000 0.31964199409202 127.600 > 37 38 Te 0.50000000000000 0.00000000000000 0.31964199409202 127.600 > 37 39 Te 0.83333333333333 0.00000000000000 0.31964199409202 127.600 > 37 40 Te 0.16666666666667 0.33333333333333 0.31964199409202 127.600 > 37 41 Te 0.50000000000000 0.33333333333333 0.31964199409202 127.600 > 37 42 Te 0.83333333333333 0.33333333333333 0.31964199409202 127.600 > 37 43 Te 0.16666666666667 0.66666666666667 0.31964199409202 127.600 > 37 44 Te 0.50000000000000 0.66666666666667 0.31964199409202 127.600 > 37 45 Te 0.83333333333333 0.66666666666667 0.31964199409202 127.600 > 37 46 Te 0.16666666666667 0.00000000000000 0.81964199409202 127.600 > 37 47 Te 0.50000000000000 0.00000000000000 0.81964199409202 127.600 > 37 48 Te 0.83333333333333 0.00000000000000 0.81964199409202 127.600 > 37 49 Te 0.16666666666667 0.33333333333333 0.81964199409202 127.600 > 37 50 Te 0.50000000000000 0.33333333333333 0.81964199409202 127.600 > 37 51 Te 0.83333333333333 0.33333333333333 0.81964199409202 127.600 > 37 52 Te 0.16666666666667 0.66666666666667 0.81964199409202 127.600 > 37 53 Te 0.50000000000000 0.66666666666667 0.81964199409202 127.600 > 37 54 Te 0.83333333333333 0.66666666666667 0.81964199409202 127.600 > 37 55 Te 0.00000000000000 0.16666666666667 0.18035800590798 127.600 > 55 56 Te 0.33333333333333 0.16666666666667 0.18035800590798 127.600 > 55 57 Te 0.66666666666667 0.16666666666667 0.18035800590798 127.600 > 55 58 Te 0.00000000000000 0.50000000000000 0.18035800590798 127.600 > 55 59 Te 0.33333333333333 0.50000000000000 0.18035800590798 127.600 > 55 60 Te 0.66666666666667 0.50000000000000 0.18035800590798 127.600 > 55 61 Te 0.00000000000000 0.83333333333333 0.18035800590798 127.600 > 55 62 Te 0.33333333333333 0.83333333333333 0.18035800590798 127.600 > 55 63 Te 0.66666666666667 0.83333333333333 0.18035800590798 127.600 > 55 64 Te 0.00000000000000 0.16666666666667 0.68035800590798 127.600 > 55 65 Te 0.33333333333333 0.16666666666667 0.68035800590798 127.600 > 55 66 Te 0.66666666666667 0.16666666666667 0.68035800590798 127.600 > 55 67 Te 0.00000000000000 0.50000000000000 0.68035800590798 127.600 > 55 68 Te 0.33333333333333 0.50000000000000 0.68035800590798 127.600 > 55 69 Te 0.66666666666667 0.50000000000000 0.68035800590798 127.600 > 55 70 Te 0.00000000000000 0.83333333333333 0.68035800590798 127.600 > 55 71 Te 0.33333333333333 0.83333333333333 0.68035800590798 127.600 > 55 72 Te 0.66666666666667 0.83333333333333 0.68035800590798 127.600 > 55 73 Nd 0.00000000000000 0.16666666666667 0.40144864228995 144.242 > 73 74 Nd 0.33333333333333 0.16666666666667 0.40144864228995 144.242 > 73 75 Nd 0.66666666666667 0.16666666666667 0.40144864228995 144.242 > 73 76 Nd 0.00000000000000 0.50000000000000 0.40144864228995 144.242 > 73 77 Nd 0.33333333333333 0.50000000000000 0.40144864228995 144.242 > 73 78 Nd 0.66666666666667 0.50000000000000 0.40144864228995 144.242 > 73 79 Nd 0.00000000000000 0.83333333333333 0.40144864228995 144.242 > 73 80 Nd 0.33333333333333 0.83333333333333 0.40144864228995 144.242 > 73 81 Nd 0.66666666666667 0.83333333333333 0.40144864228995 144.242 > 73 82 Nd 0.00000000000000 0.16666666666667 0.90144864228995 144.242 > 73 83 Nd 0.33333333333333 0.16666666666667 0.90144864228995 144.242 > 73 84 Nd 0.66666666666667 0.16666666666667 0.90144864228995 144.242 > 73 85 Nd 0.00000000000000 0.50000000000000 0.90144864228995 144.242 > 73 86 Nd 0.33333333333333 0.50000000000000 0.90144864228995 144.242 > 73 87 Nd 0.66666666666667 0.50000000000000 0.90144864228995 144.242 > 73 88 Nd 0.00000000000000 0.83333333333333 0.90144864228995 144.242 > 73 89 Nd 0.33333333333333 0.83333333333333 0.90144864228995 144.242 > 73 90 Nd 0.66666666666667 0.83333333333333 0.90144864228995 144.242 > 73 91 Nd 0.16666666666667 0.00000000000000 0.09855135771005 144.242 > 91 92 Nd 0.50000000000000 0.00000000000000 0.09855135771005 144.242 > 91 93 Nd 0.83333333333333 0.00000000000000 0.09855135771005 144.242 > 91 94 Nd 0.16666666666667 0.33333333333333 0.09855135771005 144.242 > 91 95 Nd 0.50000000000000 0.33333333333333 0.09855135771005 144.242 > 91 96 Nd 0.83333333333333 0.33333333333333 0.09855135771005 144.242 > 91 97 Nd 0.16666666666667 0.66666666666667 0.09855135771005 144.242 > 91 98 Nd 0.50000000000000 0.66666666666667 0.09855135771005 144.242 > 91 99 Nd 0.83333333333333 0.66666666666667 0.09855135771005 144.242 > 91 100 Nd 0.16666666666667 0.00000000000000 0.59855135771005 144.242 > 91 101 Nd 0.50000000000000 0.00000000000000 0.59855135771005 144.242 > 91 102 Nd 0.83333333333333 0.00000000000000 0.59855135771005 144.242 > 91 103 Nd 0.16666666666667 0.33333333333333 0.59855135771005 144.242 > 91 104 Nd 0.50000000000000 0.33333333333333 0.59855135771005 144.242 > 91 105 Nd 0.83333333333333 0.33333333333333 0.59855135771005 144.242 > 91 106 Nd 0.16666666666667 0.66666666666667 0.59855135771005 144.242 > 91 107 Nd 0.50000000000000 0.66666666666667 0.59855135771005 144.242 > 91 108 Nd 0.83333333333333 0.66666666666667 0.59855135771005 144.242 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 19.0611714 0.0000000 0.0000000 0.0000000 19.0611714 0.0000000 0.0000000 0.0000000 6.8049551 -------------------------- Born effective charges -------------------------- 1 F -1.4915671 0.0000000 0.0000000 0.0000000 -1.4915671 0.0000000 0.0000000 0.0000000 -2.8775312 2 F -1.4915671 0.0000000 0.0000000 0.0000000 -1.4915671 0.0000000 0.0000000 0.0000000 -2.8775312 3 Te -3.4564998 0.0000000 0.0000000 0.0000000 -3.4564998 0.0000000 0.0000000 0.0000000 -1.2541715 4 Te -3.4564998 0.0000000 0.0000000 0.0000000 -3.4564998 0.0000000 0.0000000 0.0000000 -1.2541715 5 Nd 4.9480670 0.0000000 0.0000000 0.0000000 4.9480670 0.0000000 0.0000000 0.0000000 4.1317026 6 Nd 4.9480670 0.0000000 0.0000000 0.0000000 4.9480670 0.0000000 0.0000000 0.0000000 4.1317026 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, 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: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:08:56]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:08:56]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.151847070000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.151847070000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.504305150000000 Atomic positions (fractional): 1 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 2 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 3 Te 0.50000000000000 0.00000000000000 0.63928398818405 127.600 4 Te 0.00000000000000 0.50000000000000 0.36071601181595 127.600 5 Nd 0.00000000000000 0.50000000000000 0.80289728457990 144.242 6 Nd 0.50000000000000 0.00000000000000 0.19710271542010 144.242 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.455541210000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.455541210000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.008610300000001 Atomic positions (fractional): 1 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 > 1 2 F 0.33333333333333 0.00000000000000 0.00000000000000 18.998 > 1 3 F 0.66666666666667 0.00000000000000 0.00000000000000 18.998 > 1 4 F 0.00000000000000 0.33333333333333 0.00000000000000 18.998 > 1 5 F 0.33333333333333 0.33333333333333 0.00000000000000 18.998 > 1 6 F 0.66666666666667 0.33333333333333 0.00000000000000 18.998 > 1 7 F 0.00000000000000 0.66666666666667 0.00000000000000 18.998 > 1 8 F 0.33333333333333 0.66666666666667 0.00000000000000 18.998 > 1 9 F 0.66666666666667 0.66666666666667 0.00000000000000 18.998 > 1 10 F 0.00000000000000 0.00000000000000 0.50000000000000 18.998 > 1 11 F 0.33333333333333 0.00000000000000 0.50000000000000 18.998 > 1 12 F 0.66666666666667 0.00000000000000 0.50000000000000 18.998 > 1 13 F 0.00000000000000 0.33333333333333 0.50000000000000 18.998 > 1 14 F 0.33333333333333 0.33333333333333 0.50000000000000 18.998 > 1 15 F 0.66666666666667 0.33333333333333 0.50000000000000 18.998 > 1 16 F 0.00000000000000 0.66666666666667 0.50000000000000 18.998 > 1 17 F 0.33333333333333 0.66666666666667 0.50000000000000 18.998 > 1 18 F 0.66666666666667 0.66666666666667 0.50000000000000 18.998 > 1 19 F 0.16666666666667 0.16666666666667 0.00000000000000 18.998 > 19 20 F 0.50000000000000 0.16666666666667 0.00000000000000 18.998 > 19 21 F 0.83333333333333 0.16666666666667 0.00000000000000 18.998 > 19 22 F 0.16666666666667 0.50000000000000 0.00000000000000 18.998 > 19 23 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 > 19 24 F 0.83333333333333 0.50000000000000 0.00000000000000 18.998 > 19 25 F 0.16666666666667 0.83333333333333 0.00000000000000 18.998 > 19 26 F 0.50000000000000 0.83333333333333 0.00000000000000 18.998 > 19 27 F 0.83333333333333 0.83333333333333 0.00000000000000 18.998 > 19 28 F 0.16666666666667 0.16666666666667 0.50000000000000 18.998 > 19 29 F 0.50000000000000 0.16666666666667 0.50000000000000 18.998 > 19 30 F 0.83333333333333 0.16666666666667 0.50000000000000 18.998 > 19 31 F 0.16666666666667 0.50000000000000 0.50000000000000 18.998 > 19 32 F 0.50000000000000 0.50000000000000 0.50000000000000 18.998 > 19 33 F 0.83333333333333 0.50000000000000 0.50000000000000 18.998 > 19 34 F 0.16666666666667 0.83333333333333 0.50000000000000 18.998 > 19 35 F 0.50000000000000 0.83333333333333 0.50000000000000 18.998 > 19 36 F 0.83333333333333 0.83333333333333 0.50000000000000 18.998 > 19 37 Te 0.16666666666667 0.00000000000000 0.31964199409202 127.600 > 37 38 Te 0.50000000000000 0.00000000000000 0.31964199409202 127.600 > 37 39 Te 0.83333333333333 0.00000000000000 0.31964199409202 127.600 > 37 40 Te 0.16666666666667 0.33333333333333 0.31964199409202 127.600 > 37 41 Te 0.50000000000000 0.33333333333333 0.31964199409202 127.600 > 37 42 Te 0.83333333333333 0.33333333333333 0.31964199409202 127.600 > 37 43 Te 0.16666666666667 0.66666666666667 0.31964199409202 127.600 > 37 44 Te 0.50000000000000 0.66666666666667 0.31964199409202 127.600 > 37 45 Te 0.83333333333333 0.66666666666667 0.31964199409202 127.600 > 37 46 Te 0.16666666666667 0.00000000000000 0.81964199409202 127.600 > 37 47 Te 0.50000000000000 0.00000000000000 0.81964199409202 127.600 > 37 48 Te 0.83333333333333 0.00000000000000 0.81964199409202 127.600 > 37 49 Te 0.16666666666667 0.33333333333333 0.81964199409202 127.600 > 37 50 Te 0.50000000000000 0.33333333333333 0.81964199409202 127.600 > 37 51 Te 0.83333333333333 0.33333333333333 0.81964199409202 127.600 > 37 52 Te 0.16666666666667 0.66666666666667 0.81964199409202 127.600 > 37 53 Te 0.50000000000000 0.66666666666667 0.81964199409202 127.600 > 37 54 Te 0.83333333333333 0.66666666666667 0.81964199409202 127.600 > 37 55 Te 0.00000000000000 0.16666666666667 0.18035800590798 127.600 > 55 56 Te 0.33333333333333 0.16666666666667 0.18035800590798 127.600 > 55 57 Te 0.66666666666667 0.16666666666667 0.18035800590798 127.600 > 55 58 Te 0.00000000000000 0.50000000000000 0.18035800590798 127.600 > 55 59 Te 0.33333333333333 0.50000000000000 0.18035800590798 127.600 > 55 60 Te 0.66666666666667 0.50000000000000 0.18035800590798 127.600 > 55 61 Te 0.00000000000000 0.83333333333333 0.18035800590798 127.600 > 55 62 Te 0.33333333333333 0.83333333333333 0.18035800590798 127.600 > 55 63 Te 0.66666666666667 0.83333333333333 0.18035800590798 127.600 > 55 64 Te 0.00000000000000 0.16666666666667 0.68035800590798 127.600 > 55 65 Te 0.33333333333333 0.16666666666667 0.68035800590798 127.600 > 55 66 Te 0.66666666666667 0.16666666666667 0.68035800590798 127.600 > 55 67 Te 0.00000000000000 0.50000000000000 0.68035800590798 127.600 > 55 68 Te 0.33333333333333 0.50000000000000 0.68035800590798 127.600 > 55 69 Te 0.66666666666667 0.50000000000000 0.68035800590798 127.600 > 55 70 Te 0.00000000000000 0.83333333333333 0.68035800590798 127.600 > 55 71 Te 0.33333333333333 0.83333333333333 0.68035800590798 127.600 > 55 72 Te 0.66666666666667 0.83333333333333 0.68035800590798 127.600 > 55 73 Nd 0.00000000000000 0.16666666666667 0.40144864228995 144.242 > 73 74 Nd 0.33333333333333 0.16666666666667 0.40144864228995 144.242 > 73 75 Nd 0.66666666666667 0.16666666666667 0.40144864228995 144.242 > 73 76 Nd 0.00000000000000 0.50000000000000 0.40144864228995 144.242 > 73 77 Nd 0.33333333333333 0.50000000000000 0.40144864228995 144.242 > 73 78 Nd 0.66666666666667 0.50000000000000 0.40144864228995 144.242 > 73 79 Nd 0.00000000000000 0.83333333333333 0.40144864228995 144.242 > 73 80 Nd 0.33333333333333 0.83333333333333 0.40144864228995 144.242 > 73 81 Nd 0.66666666666667 0.83333333333333 0.40144864228995 144.242 > 73 82 Nd 0.00000000000000 0.16666666666667 0.90144864228995 144.242 > 73 83 Nd 0.33333333333333 0.16666666666667 0.90144864228995 144.242 > 73 84 Nd 0.66666666666667 0.16666666666667 0.90144864228995 144.242 > 73 85 Nd 0.00000000000000 0.50000000000000 0.90144864228995 144.242 > 73 86 Nd 0.33333333333333 0.50000000000000 0.90144864228995 144.242 > 73 87 Nd 0.66666666666667 0.50000000000000 0.90144864228995 144.242 > 73 88 Nd 0.00000000000000 0.83333333333333 0.90144864228995 144.242 > 73 89 Nd 0.33333333333333 0.83333333333333 0.90144864228995 144.242 > 73 90 Nd 0.66666666666667 0.83333333333333 0.90144864228995 144.242 > 73 91 Nd 0.16666666666667 0.00000000000000 0.09855135771005 144.242 > 91 92 Nd 0.50000000000000 0.00000000000000 0.09855135771005 144.242 > 91 93 Nd 0.83333333333333 0.00000000000000 0.09855135771005 144.242 > 91 94 Nd 0.16666666666667 0.33333333333333 0.09855135771005 144.242 > 91 95 Nd 0.50000000000000 0.33333333333333 0.09855135771005 144.242 > 91 96 Nd 0.83333333333333 0.33333333333333 0.09855135771005 144.242 > 91 97 Nd 0.16666666666667 0.66666666666667 0.09855135771005 144.242 > 91 98 Nd 0.50000000000000 0.66666666666667 0.09855135771005 144.242 > 91 99 Nd 0.83333333333333 0.66666666666667 0.09855135771005 144.242 > 91 100 Nd 0.16666666666667 0.00000000000000 0.59855135771005 144.242 > 91 101 Nd 0.50000000000000 0.00000000000000 0.59855135771005 144.242 > 91 102 Nd 0.83333333333333 0.00000000000000 0.59855135771005 144.242 > 91 103 Nd 0.16666666666667 0.33333333333333 0.59855135771005 144.242 > 91 104 Nd 0.50000000000000 0.33333333333333 0.59855135771005 144.242 > 91 105 Nd 0.83333333333333 0.33333333333333 0.59855135771005 144.242 > 91 106 Nd 0.16666666666667 0.66666666666667 0.59855135771005 144.242 > 91 107 Nd 0.50000000000000 0.66666666666667 0.59855135771005 144.242 > 91 108 Nd 0.83333333333333 0.66666666666667 0.59855135771005 144.242 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 19.0611714 0.0000000 0.0000000 0.0000000 19.0611714 0.0000000 0.0000000 0.0000000 6.8049551 -------------------------- Born effective charges -------------------------- 1 F -1.4915671 0.0000000 0.0000000 0.0000000 -1.4915671 0.0000000 0.0000000 0.0000000 -2.8775312 2 F -1.4915671 0.0000000 0.0000000 0.0000000 -1.4915671 0.0000000 0.0000000 0.0000000 -2.8775312 3 Te -3.4564998 0.0000000 0.0000000 0.0000000 -3.4564998 0.0000000 0.0000000 0.0000000 -1.2541715 4 Te -3.4564998 0.0000000 0.0000000 0.0000000 -3.4564998 0.0000000 0.0000000 0.0000000 -1.2541715 5 Nd 4.9480670 0.0000000 0.0000000 0.0000000 4.9480670 0.0000000 0.0000000 0.0000000 4.1317026 6 Nd 4.9480670 0.0000000 0.0000000 0.0000000 4.9480670 0.0000000 0.0000000 0.0000000 4.1317026 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 12 12 7 ] 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: 0.82, Number of G-points: 297, Lambda: 0.33 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/112) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 112 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 2.265 ( -0.000 0.000 -0.000) 0.000 2.265 ( 0.000 0.000 0.000) 0.000 3.465 ( 0.000 0.000 0.000) 0.000 3.790 ( 0.000 0.000 0.000) 0.000 3.790 ( 0.000 -0.000 0.000) 0.000 3.797 ( 0.000 0.000 0.000) 0.000 4.039 ( -0.000 0.000 0.000) 0.000 4.039 ( 0.000 0.000 -0.000) 0.000 4.408 ( 0.000 0.000 0.000) 0.000 5.326 ( 0.000 -0.000 -0.000) 0.000 5.326 ( -0.000 0.000 0.000) 0.000 7.124 ( -0.000 0.000 -0.000) 0.000 7.124 ( 0.000 -0.000 -0.000) 0.000 7.263 ( 0.000 0.000 0.000) 0.000 8.032 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/112) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.432 ( 22.934 0.000 0.000) 22.934 0.544 ( 27.314 0.000 0.000) 27.314 0.823 ( 40.386 0.000 0.000) 40.386 2.297 ( 3.156 0.000 0.000) 3.156 2.339 ( 6.650 0.000 0.000) 6.650 3.391 ( -6.852 0.000 0.000) 6.852 3.786 ( -0.587 0.000 0.000) 0.587 3.787 ( -0.382 0.000 0.000) 0.382 4.039 ( -0.117 0.000 0.000) 0.117 4.091 ( 4.974 0.000 0.000) 4.974 4.201 ( 3.269 0.000 0.000) 3.269 4.316 ( -7.035 0.000 0.000) 7.035 5.355 ( 2.938 0.000 0.000) 2.938 6.343 ( 7.925 0.000 0.000) 7.925 7.100 ( -2.391 0.000 0.000) 2.391 7.122 ( -0.262 0.000 0.000) 0.262 7.252 ( -0.876 0.000 0.000) 0.876 7.956 ( -6.603 0.000 0.000) 6.603 ======================= Grid point 2 (3/112) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.923 ( 25.616 0.000 0.000) 25.616 1.099 ( 28.026 0.000 0.000) 28.026 1.608 ( 37.503 0.000 0.000) 37.503 2.390 ( 6.057 0.000 0.000) 6.057 2.485 ( 6.593 0.000 0.000) 6.593 3.212 ( -10.558 0.000 0.000) 10.558 3.767 ( -1.833 0.000 0.000) 1.833 3.801 ( 2.821 0.000 0.000) 2.821 4.027 ( -1.342 0.000 0.000) 1.342 4.074 ( -11.046 0.000 0.000) 11.046 4.229 ( 8.318 0.000 0.000) 8.318 4.362 ( 7.455 0.000 0.000) 7.455 5.446 ( 6.166 0.000 0.000) 6.166 6.535 ( 10.256 0.000 0.000) 10.256 7.028 ( -4.799 0.000 0.000) 4.799 7.112 ( -0.743 0.000 0.000) 0.743 7.243 ( 0.488 0.000 0.000) 0.488 7.823 ( -5.231 0.000 0.000) 5.231 ======================= Grid point 3 (4/112) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.445 ( 26.116 0.000 0.000) 26.116 1.666 ( 28.263 0.000 0.000) 28.263 2.310 ( 31.670 0.000 0.000) 31.670 2.536 ( 8.452 0.000 0.000) 8.452 2.566 ( 1.128 0.000 0.000) 1.128 2.985 ( -11.401 0.000 0.000) 11.401 3.706 ( -4.321 0.000 0.000) 4.321 3.864 ( -9.494 0.000 0.000) 9.494 3.915 ( 8.325 0.000 0.000) 8.325 3.974 ( -4.276 0.000 0.000) 4.276 4.399 ( 7.967 0.000 0.000) 7.967 4.522 ( 7.932 0.000 0.000) 7.932 5.602 ( 9.268 0.000 0.000) 9.268 6.728 ( 8.565 0.000 0.000) 8.565 6.908 ( -7.164 0.000 0.000) 7.164 7.091 ( -1.379 0.000 0.000) 1.379 7.289 ( 4.428 0.000 0.000) 4.428 7.775 ( 0.451 0.000 0.000) 0.451 ======================= Grid point 4 (5/112) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.962 ( 25.088 0.000 0.000) 25.088 2.224 ( 27.038 0.000 0.000) 27.038 2.543 ( -2.663 0.000 0.000) 2.663 2.687 ( -4.834 0.000 0.000) 4.834 2.723 ( 9.995 0.000 0.000) 9.995 2.933 ( 15.777 0.000 0.000) 15.777 3.593 ( -6.865 0.000 0.000) 6.865 3.709 ( -4.880 0.000 0.000) 4.880 3.845 ( -8.724 0.000 0.000) 8.724 4.096 ( 8.002 0.000 0.000) 8.002 4.531 ( 5.365 0.000 0.000) 5.365 4.665 ( 6.005 0.000 0.000) 6.005 5.812 ( 11.466 0.000 0.000) 11.466 6.742 ( -9.328 0.000 0.000) 9.328 6.868 ( 5.306 0.000 0.000) 5.306 7.058 ( -1.846 0.000 0.000) 1.846 7.423 ( 8.604 0.000 0.000) 8.604 7.818 ( 2.782 0.000 0.000) 2.782 ======================= Grid point 5 (6/112) ======================= q-point: ( 0.42 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.418 ( 14.440 0.000 0.000) 14.440 2.510 ( 5.705 0.000 0.000) 5.705 2.538 ( -6.324 0.000 0.000) 6.324 2.732 ( 22.897 0.000 0.000) 22.897 2.926 ( 9.755 0.000 0.000) 9.755 3.095 ( -4.201 0.000 0.000) 4.201 3.441 ( -7.742 0.000 0.000) 7.742 3.622 ( -13.291 0.000 0.000) 13.291 3.763 ( 10.963 0.000 0.000) 10.963 4.165 ( -2.181 0.000 0.000) 2.181 4.639 ( 5.681 0.000 0.000) 5.681 4.748 ( 1.951 0.000 0.000) 1.951 6.053 ( 12.397 0.000 0.000) 12.397 6.536 ( -11.075 0.000 0.000) 11.075 6.946 ( 2.645 0.000 0.000) 2.645 7.020 ( -1.818 0.000 0.000) 1.818 7.613 ( 9.609 0.000 0.000) 9.609 7.847 ( -0.596 0.000 0.000) 0.596 ======================= Grid point 6 (7/112) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.460 ( -1.484 0.000 0.000) 1.484 2.460 ( 1.484 0.000 0.000) 1.484 2.857 ( -16.968 0.000 0.000) 16.968 2.857 ( 16.968 0.000 0.000) 16.968 3.047 ( -2.963 0.000 0.000) 2.963 3.047 ( 2.963 0.000 0.000) 2.963 3.373 ( -6.383 0.000 0.000) 6.383 3.373 ( 6.383 0.000 0.000) 6.383 4.017 ( -11.538 0.000 0.000) 11.538 4.017 ( 11.539 0.000 0.000) 11.539 4.736 ( -3.130 0.000 0.000) 3.130 4.736 ( 3.131 0.000 0.000) 3.131 6.302 ( -12.178 0.000 0.000) 12.178 6.302 ( 12.178 0.000 0.000) 12.178 6.986 ( -1.670 0.000 0.000) 1.670 6.986 ( 1.670 0.000 0.000) 1.670 7.778 ( -6.227 0.000 0.000) 6.227 7.778 ( 6.229 0.000 0.000) 6.229 ======================= Grid point 14 (8/112) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.512 ( 13.130 13.130 0.000) 18.568 0.617 ( 16.410 16.410 0.000) 23.208 1.287 ( 31.096 31.096 0.000) 43.976 2.367 ( 4.962 4.962 0.000) 7.017 2.374 ( 4.769 4.769 0.000) 6.745 3.332 ( -5.701 -5.701 0.000) 8.062 3.775 ( -0.624 -0.624 0.000) 0.883 3.822 ( 1.513 1.513 0.000) 2.139 4.033 ( -0.423 -0.423 0.000) 0.598 4.144 ( 4.814 4.814 0.000) 6.808 4.201 ( -6.282 -6.282 0.000) 8.884 4.303 ( 3.594 3.594 0.000) 5.083 5.292 ( -1.568 -1.568 0.000) 2.217 6.453 ( 8.803 8.803 0.000) 12.450 7.025 ( -5.023 -5.023 0.000) 7.104 7.169 ( 2.189 2.189 0.000) 3.095 7.243 ( -0.625 -0.625 0.000) 0.884 7.894 ( -5.309 -5.309 0.000) 7.508 ======================= Grid point 15 (9/112) ======================= q-point: ( 0.17 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.962 ( 27.096 -4.912 0.000) 27.538 1.021 ( 22.647 9.507 0.000) 24.562 1.931 ( 32.079 24.377 0.000) 40.290 2.463 ( 5.987 6.503 0.000) 8.839 2.516 ( 6.697 3.266 0.000) 7.451 3.175 ( -9.475 -3.587 0.000) 10.132 3.787 ( 2.390 -0.995 0.000) 2.589 3.827 ( -1.139 4.480 0.000) 4.623 4.015 ( -10.322 -5.699 0.000) 11.791 4.017 ( -1.361 -1.135 0.000) 1.772 4.271 ( 7.456 4.002 0.000) 8.462 4.402 ( 5.481 3.836 0.000) 6.690 5.334 ( 5.054 -8.440 0.000) 9.837 6.654 ( 10.573 10.124 0.000) 14.639 6.906 ( -6.889 -8.459 0.000) 10.909 7.202 ( 1.125 5.218 0.000) 5.338 7.241 ( 0.774 -0.093 0.000) 0.779 7.790 ( -3.995 -2.886 0.000) 4.929 ======================= Grid point 16 (10/112) ======================= q-point: ( 0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.495 ( 24.140 4.975 0.000) 24.647 1.525 ( 28.267 -9.054 0.000) 29.682 2.534 ( 25.908 16.953 0.000) 30.962 2.591 ( 2.992 3.070 0.000) 4.287 2.616 ( 6.582 6.909 0.000) 9.542 2.982 ( -7.836 0.495 0.000) 7.851 3.770 ( -4.771 4.786 0.000) 6.758 3.819 ( -8.798 -3.582 0.000) 9.499 3.863 ( 2.578 -3.753 0.000) 4.553 3.989 ( 0.750 -0.011 0.000) 0.750 4.422 ( 7.022 2.429 0.000) 7.431 4.521 ( 6.174 0.079 0.000) 6.175 5.474 ( 8.507 -10.918 0.000) 13.841 6.748 ( -8.789 -11.583 0.000) 14.540 6.855 ( 9.130 11.036 0.000) 14.324 7.215 ( 0.176 8.055 0.000) 8.057 7.290 ( 4.465 0.210 0.000) 4.470 7.758 ( 0.845 -1.477 0.000) 1.702 ======================= Grid point 17 (11/112) ======================= q-point: ( 0.33 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.975 ( 23.264 1.380 0.000) 23.305 2.076 ( 26.102 -10.884 0.000) 28.280 2.574 ( -2.692 3.217 0.000) 4.195 2.682 ( -6.925 -0.661 0.000) 6.956 2.796 ( 9.865 6.691 0.000) 11.920 3.132 ( 16.916 16.244 0.000) 23.452 3.646 ( -6.167 1.762 0.000) 6.413 3.674 ( -5.143 -0.118 0.000) 5.144 3.781 ( -8.602 -5.770 0.000) 10.357 4.115 ( 8.057 0.939 0.000) 8.111 4.535 ( 4.239 0.728 0.000) 4.301 4.639 ( 5.206 -2.483 0.000) 5.768 5.663 ( 10.207 -12.761 0.000) 16.341 6.555 ( -10.387 -14.098 0.000) 17.511 7.010 ( 6.170 12.125 0.000) 13.604 7.210 ( -0.652 10.652 0.000) 10.672 7.421 ( 8.296 -0.107 0.000) 8.297 7.802 ( 2.622 -1.467 0.000) 3.005 ======================= Grid point 18 (12/112) ======================= q-point: ( 0.42 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.387 ( 13.682 -2.612 0.000) 13.929 2.471 ( 3.856 -8.056 0.000) 8.931 2.542 ( 3.850 3.259 0.000) 5.045 2.630 ( 11.194 -3.845 0.000) 11.836 2.998 ( 9.823 6.448 0.000) 11.750 3.231 ( -5.993 7.627 0.000) 9.700 3.490 ( -8.617 4.749 0.000) 9.839 3.562 ( -12.574 -5.705 0.000) 13.808 3.790 ( 14.509 3.760 0.000) 14.989 4.202 ( -0.984 3.052 0.000) 3.207 4.617 ( 4.485 -1.904 0.000) 4.872 4.712 ( 1.722 -3.481 0.000) 3.884 5.878 ( 11.073 -14.731 0.000) 18.429 6.335 ( -11.334 -15.667 0.000) 19.337 7.105 ( 3.502 13.188 0.000) 13.645 7.190 ( -1.280 12.653 0.000) 12.718 7.603 ( 9.157 -0.927 0.000) 9.204 7.828 ( -0.682 -1.837 0.000) 1.959 ======================= Grid point 19 (13/112) ======================= q-point: (-0.50 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.450 ( -0.754 -1.151 0.000) 1.376 2.450 ( 0.754 -1.150 0.000) 1.375 2.770 ( -7.218 -5.530 0.000) 9.093 2.770 ( 7.217 -5.532 0.000) 9.093 3.136 ( -1.826 5.580 0.000) 5.871 3.136 ( 1.828 5.581 0.000) 5.873 3.369 ( -1.109 -0.180 0.000) 1.123 3.369 ( 1.109 -0.180 0.000) 1.123 4.070 ( -11.372 5.062 0.000) 12.448 4.070 ( 11.372 5.062 0.000) 12.448 4.700 ( -2.895 -3.469 0.000) 4.518 4.700 ( 2.895 -3.469 0.000) 4.518 6.105 ( -11.499 -15.914 0.000) 19.634 6.105 ( 11.499 -15.914 0.000) 19.634 7.158 ( -1.979 13.546 0.000) 13.690 7.158 ( 1.979 13.546 0.000) 13.690 7.761 ( -5.966 -1.681 0.000) 6.198 7.761 ( 5.968 -1.681 0.000) 6.200 ======================= Grid point 28 (14/112) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.050 ( 13.410 13.410 0.000) 18.964 1.284 ( 16.101 16.101 0.000) 22.770 2.445 ( 25.038 25.038 0.000) 35.409 2.583 ( 5.112 5.112 0.000) 7.229 2.640 ( 8.199 8.199 0.000) 11.595 3.079 ( -5.272 -5.272 0.000) 7.456 3.781 ( 0.666 0.666 0.000) 0.941 3.864 ( -8.646 -8.646 0.000) 12.228 3.899 ( 2.170 2.170 0.000) 3.070 3.979 ( -2.542 -2.542 0.000) 3.595 4.376 ( 6.069 6.069 0.000) 8.583 4.484 ( 3.313 3.313 0.000) 4.686 5.210 ( -2.433 -2.433 0.000) 3.440 6.716 ( -10.342 -10.342 0.000) 14.626 6.883 ( 11.857 11.857 0.000) 16.768 7.250 ( 1.293 1.293 0.000) 1.828 7.296 ( 4.104 4.104 0.000) 5.804 7.736 ( -1.837 -1.837 0.000) 2.597 ======================= Grid point 29 (15/112) ======================= q-point: ( 0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.428 ( 22.325 0.686 0.000) 22.336 1.641 ( 18.840 9.326 0.000) 21.022 2.672 ( 2.775 5.013 0.000) 5.730 2.765 ( 0.336 2.173 0.000) 2.199 2.796 ( 7.529 9.825 0.000) 12.378 3.121 ( 15.997 16.111 0.000) 22.704 3.685 ( -8.871 -7.616 0.000) 11.691 3.777 ( -3.498 -5.201 0.000) 6.268 3.902 ( -2.269 5.747 0.000) 6.179 3.963 ( 3.374 -1.849 0.000) 3.847 4.496 ( 5.423 4.646 0.000) 7.141 4.528 ( 1.736 0.487 0.000) 1.803 5.243 ( 4.971 -10.446 0.000) 11.568 6.493 ( -11.770 -13.523 0.000) 17.928 7.108 ( 10.172 13.028 0.000) 16.528 7.304 ( 4.295 1.297 0.000) 4.487 7.368 ( 3.055 6.996 0.000) 7.634 7.729 ( 1.148 -1.079 0.000) 1.576 ======================= Grid point 30 (16/112) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 296 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.891 ( 22.677 -6.387 0.000) 23.559 2.020 ( 18.356 3.173 0.000) 18.628 2.664 ( -5.879 -0.985 0.000) 5.961 2.674 ( -2.022 6.703 0.000) 7.002 2.963 ( 9.205 9.202 0.000) 13.016 3.434 ( -0.905 5.760 0.000) 5.831 3.600 ( 12.317 5.157 0.000) 13.353 3.630 ( -10.025 -9.144 0.000) 13.569 3.804 ( -7.299 8.014 0.000) 10.840 4.104 ( 8.652 -2.095 0.000) 8.902 4.574 ( 2.654 -3.838 0.000) 4.666 4.576 ( 2.279 3.387 0.000) 4.083 5.377 ( 7.861 -14.440 0.000) 16.441 6.248 ( -12.547 -15.951 0.000) 20.295 7.281 ( 7.009 13.723 0.000) 15.409 7.418 ( 1.948 9.704 0.000) 9.897 7.422 ( 7.290 0.365 0.000) 7.299 7.765 ( 1.840 -1.960 0.000) 2.689 ======================= Grid point 31 (17/112) ======================= q-point: ( 0.42 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.280 ( 13.657 -8.873 0.000) 16.286 2.334 ( 10.818 -2.305 0.000) 11.060 2.611 ( 2.465 0.746 0.000) 2.575 2.642 ( 0.930 6.691 0.000) 6.756 3.150 ( 8.165 7.518 0.000) 11.099 3.270 ( -9.524 -3.521 0.000) 10.154 3.410 ( -10.175 -8.714 0.000) 13.397 3.626 ( -9.946 8.112 0.000) 12.835 3.946 ( 16.150 11.020 0.000) 19.551 4.243 ( 3.600 -0.154 0.000) 3.603 4.594 ( 0.245 0.701 0.000) 0.743 4.616 ( 1.132 -5.735 0.000) 5.845 5.551 ( 9.462 -16.603 0.000) 19.110 5.996 ( -12.374 -17.344 0.000) 21.306 7.389 ( 3.829 13.933 0.000) 14.450 7.444 ( 0.595 11.978 0.000) 11.993 7.579 ( 7.822 -1.288 0.000) 7.927 7.778 ( -1.026 -2.947 0.000) 3.120 ======================= Grid point 32 (18/112) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.405 ( -1.482 -3.340 0.000) 3.654 2.405 ( 1.481 -3.340 0.000) 3.654 2.706 ( -0.293 -0.136 0.000) 0.323 2.706 ( 0.292 -0.135 0.000) 0.322 3.158 ( -1.517 -4.459 0.000) 4.710 3.158 ( 1.520 -4.460 0.000) 4.712 3.424 ( -9.386 6.319 0.000) 11.315 3.424 ( 9.386 6.319 0.000) 11.315 4.197 ( -8.177 6.489 0.000) 10.439 4.197 ( 8.177 6.489 0.000) 10.439 4.612 ( -1.250 -4.472 0.000) 4.644 4.612 ( 1.250 -4.472 0.000) 4.644 5.758 ( -11.179 -17.576 0.000) 20.830 5.758 ( 11.179 -17.576 0.000) 20.830 7.439 ( -1.245 13.446 0.000) 13.504 7.439 ( 1.245 13.446 0.000) 13.504 7.715 ( -5.243 -2.734 0.000) 5.913 7.715 ( 5.245 -2.734 0.000) 5.914 ======================= Grid point 42 (19/112) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.557 ( 11.366 11.366 0.000) 16.074 1.858 ( 11.912 11.912 0.000) 16.846 2.722 ( -4.081 -4.081 0.000) 5.771 2.778 ( 4.923 4.923 0.000) 6.962 2.978 ( 8.024 8.024 0.000) 11.348 3.500 ( 10.690 10.690 0.000) 15.118 3.525 ( 0.366 0.366 0.000) 0.517 3.633 ( -9.294 -9.294 0.000) 13.144 3.960 ( 2.274 2.274 0.000) 3.215 3.984 ( 1.876 1.876 0.000) 2.652 4.520 ( -1.558 -1.558 0.000) 2.203 4.592 ( 4.430 4.430 0.000) 6.265 5.103 ( -2.777 -2.777 0.000) 3.928 6.213 ( -14.258 -14.258 0.000) 20.164 7.349 ( 3.307 3.307 0.000) 4.677 7.352 ( 10.953 10.953 0.000) 15.490 7.494 ( 5.622 5.622 0.000) 7.951 7.721 ( 0.223 0.223 0.000) 0.315 ======================= Grid point 43 (20/112) ======================= q-point: ( 0.33 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.841 ( 15.862 1.468 0.000) 15.930 2.102 ( 11.933 4.942 0.000) 12.916 2.647 ( -2.659 -0.581 0.000) 2.722 2.835 ( 0.191 8.927 0.000) 8.929 3.133 ( 8.012 7.097 0.000) 10.704 3.335 ( -9.240 -8.293 0.000) 12.415 3.416 ( -11.643 -12.025 0.000) 16.738 3.871 ( 13.882 13.783 0.000) 19.562 3.962 ( -2.508 7.449 0.000) 7.860 4.054 ( 6.441 -2.059 0.000) 6.762 4.491 ( -0.458 -4.124 0.000) 4.150 4.657 ( 1.734 4.184 0.000) 4.529 5.123 ( 4.017 -10.012 0.000) 10.788 5.928 ( -13.978 -15.702 0.000) 21.023 7.435 ( 5.178 1.400 0.000) 5.364 7.538 ( 7.455 11.148 0.000) 13.411 7.592 ( 4.089 7.481 0.000) 8.526 7.730 ( 0.293 -1.451 0.000) 1.480 ======================= Grid point 44 (21/112) ======================= q-point: ( 0.42 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.147 ( 13.373 -4.195 0.000) 14.016 2.303 ( 6.871 -0.722 0.000) 6.909 2.644 ( 2.981 2.347 0.000) 3.794 2.809 ( -1.557 9.798 0.000) 9.921 3.145 ( -10.598 -10.088 0.000) 14.631 3.150 ( -8.924 -7.140 0.000) 11.429 3.350 ( 9.400 4.527 0.000) 10.434 3.785 ( -10.059 7.306 0.000) 12.432 4.158 ( 9.686 7.349 0.000) 12.158 4.185 ( 5.814 -4.754 0.000) 7.511 4.512 ( 2.392 -2.911 0.000) 3.768 4.654 ( -2.077 4.482 0.000) 4.940 5.243 ( 7.608 -13.582 0.000) 15.567 5.658 ( -12.684 -15.965 0.000) 20.390 7.547 ( 5.567 -0.851 0.000) 5.631 7.650 ( 3.743 10.773 0.000) 11.405 7.654 ( 1.812 7.668 0.000) 7.879 7.722 ( -1.202 -1.459 0.000) 1.890 ======================= Grid point 45 (22/112) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.332 ( -4.290 -3.536 0.000) 5.559 2.332 ( 4.288 -3.535 0.000) 5.558 2.757 ( -5.900 4.308 0.000) 7.305 2.757 ( 5.901 4.307 0.000) 7.306 3.018 ( -1.634 -7.732 0.000) 7.902 3.018 ( 1.636 -7.732 0.000) 7.903 3.566 ( -11.282 6.702 0.000) 13.122 3.566 ( 11.282 6.702 0.000) 13.122 4.253 ( -0.085 -2.505 0.000) 2.506 4.253 ( 0.085 -2.505 0.000) 2.506 4.583 ( -4.336 3.053 0.000) 5.303 4.583 ( 4.336 3.052 0.000) 5.303 5.425 ( -10.467 -15.248 0.000) 18.495 5.425 ( 10.467 -15.248 0.000) 18.495 7.642 ( -3.354 -0.425 0.000) 3.380 7.642 ( 3.352 -0.417 0.000) 3.378 7.695 ( -1.153 7.932 0.000) 8.015 7.695 ( 1.156 7.923 0.000) 8.007 ======================= Grid point 56 (23/112) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.935 ( 7.323 7.323 0.000) 10.356 2.211 ( 5.546 5.546 0.000) 7.844 2.649 ( 0.968 0.968 0.000) 1.369 3.002 ( 6.159 6.159 0.000) 8.710 3.157 ( -12.993 -12.993 0.000) 18.375 3.168 ( -7.937 -7.937 0.000) 11.225 3.248 ( 5.229 5.229 0.000) 7.395 4.038 ( 0.748 0.748 0.000) 1.058 4.045 ( 1.392 1.392 0.000) 1.969 4.080 ( 3.826 3.826 0.000) 5.410 4.459 ( 2.973 2.973 0.000) 4.204 4.726 ( 2.327 2.327 0.000) 3.291 4.998 ( -2.363 -2.363 0.000) 3.342 5.626 ( -14.152 -14.152 0.000) 20.014 7.474 ( 2.458 2.458 0.000) 3.476 7.676 ( -0.477 -0.477 0.000) 0.674 7.726 ( 7.388 7.388 0.000) 10.448 7.747 ( 4.409 4.409 0.000) 6.236 ======================= Grid point 57 (24/112) ======================= q-point: ( 0.42 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.108 ( 9.213 0.130 0.000) 9.214 2.301 ( 2.475 0.182 0.000) 2.481 2.692 ( 3.290 1.779 0.000) 3.740 2.915 ( -10.204 -11.400 0.000) 15.300 3.029 ( -2.572 11.785 0.000) 12.063 3.029 ( -5.451 -3.688 0.000) 6.581 3.414 ( 11.076 0.615 0.000) 11.093 3.903 ( -11.008 3.804 0.000) 11.647 4.096 ( 3.026 -3.308 0.000) 4.484 4.142 ( 1.717 -6.985 0.000) 7.193 4.580 ( 6.874 8.048 0.000) 10.584 4.742 ( -0.812 3.770 0.000) 3.856 5.021 ( 4.367 -8.213 0.000) 9.302 5.365 ( -11.766 -13.071 0.000) 17.586 7.531 ( 3.106 -0.443 0.000) 3.137 7.645 ( -2.171 -2.832 0.000) 3.568 7.829 ( 3.131 6.458 0.000) 7.177 7.834 ( 3.371 7.239 0.000) 7.985 ======================= Grid point 58 (25/112) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.270 ( -5.728 -2.613 0.000) 6.296 2.270 ( 5.727 -2.612 0.000) 6.295 2.771 ( -4.649 -5.173 0.000) 6.955 2.771 ( 4.650 -5.174 0.000) 6.957 2.976 ( -0.750 6.319 0.000) 6.363 2.976 ( 0.751 6.321 0.000) 6.365 3.659 ( -12.686 1.660 0.000) 12.794 3.659 ( 12.686 1.660 0.000) 12.794 4.144 ( -1.391 -6.197 0.000) 6.351 4.144 ( 1.391 -6.197 0.000) 6.351 4.693 ( -4.085 6.177 0.000) 7.406 4.693 ( 4.085 6.177 0.000) 7.406 5.157 ( -8.818 -11.202 0.000) 14.256 5.157 ( 8.818 -11.202 0.000) 14.256 7.593 ( -2.926 -2.490 0.000) 3.841 7.593 ( 2.927 -2.490 0.000) 3.843 7.864 ( -0.221 7.000 0.000) 7.003 7.864 ( 0.221 7.000 0.000) 7.003 ======================= Grid point 70 (26/112) ======================= q-point: ( 0.42 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.144 ( 3.191 3.191 0.000) 4.512 2.292 ( -1.693 -1.693 0.000) 2.394 2.691 ( -1.647 -1.647 0.000) 2.329 2.725 ( -6.635 -6.635 0.000) 9.383 3.038 ( 4.379 4.379 0.000) 6.193 3.240 ( 5.066 5.066 0.000) 7.165 3.400 ( 2.503 2.503 0.000) 3.540 3.852 ( -10.102 -10.102 0.000) 14.287 4.050 ( -0.005 -0.005 0.000) 0.007 4.063 ( -0.340 -0.340 0.000) 0.480 4.737 ( 6.257 6.257 0.000) 8.849 4.794 ( 1.384 1.384 0.000) 1.958 4.921 ( -1.375 -1.375 0.000) 1.944 5.138 ( -9.560 -9.560 0.000) 13.519 7.532 ( 0.552 0.552 0.000) 0.780 7.592 ( -2.328 -2.328 0.000) 3.292 7.930 ( 3.539 3.539 0.000) 5.004 7.939 ( 3.329 3.329 0.000) 4.707 ======================= Grid point 71 (27/112) ======================= q-point: (-0.50 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.225 ( -4.410 -1.804 0.000) 4.765 2.225 ( 4.410 -1.803 0.000) 4.764 2.663 ( -0.056 -4.069 0.000) 4.070 2.663 ( 0.057 -4.069 0.000) 4.069 3.165 ( -7.199 10.949 0.000) 13.104 3.165 ( 7.199 10.949 0.000) 13.104 3.604 ( -13.088 -6.952 0.000) 14.820 3.604 ( 13.088 -6.952 0.000) 14.820 4.061 ( -0.284 -1.836 0.000) 1.858 4.061 ( 0.284 -1.836 0.000) 1.858 4.801 ( -0.738 4.394 0.000) 4.455 4.801 ( 0.738 4.394 0.000) 4.455 4.979 ( -6.219 -6.594 0.000) 9.064 4.979 ( 6.219 -6.594 0.000) 9.064 7.553 ( -1.524 -1.403 0.000) 2.072 7.553 ( 1.526 -1.404 0.000) 2.073 7.969 ( -0.284 3.473 0.000) 3.484 7.969 ( 0.284 3.473 0.000) 3.484 ======================= Grid point 90 (28/112) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.205 ( 0.000 0.000 0.000) 0.000 2.205 ( 0.000 0.000 0.000) 0.000 2.622 ( 0.000 0.000 0.000) 0.000 2.622 ( 0.001 0.001 0.000) 0.001 3.353 ( 0.000 0.000 0.000) 0.000 3.353 ( 0.000 0.000 0.000) 0.000 3.452 ( 0.000 0.000 0.000) 0.000 3.452 ( 0.000 0.000 0.000) 0.000 4.048 ( 0.000 0.000 0.000) 0.000 4.048 ( 0.000 0.000 0.000) 0.000 4.865 ( -0.000 -0.000 0.000) 0.000 4.865 ( 0.000 0.000 0.000) 0.000 4.893 ( 0.000 0.000 0.000) 0.000 4.893 ( 0.000 0.000 0.000) 0.000 7.539 ( 0.000 0.000 0.000) 0.000 7.539 ( 0.001 0.001 0.000) 0.001 8.004 ( 0.000 0.000 0.000) 0.000 8.004 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 169 (29/112) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.500 ( 0.000 -0.000 25.665) 25.665 0.500 ( 0.000 0.000 25.665) 25.665 0.740 ( 0.000 0.000 38.300) 38.300 2.199 ( 0.000 0.000 -6.697) 6.697 2.199 ( 0.000 0.000 -6.697) 6.697 3.390 ( 0.000 0.000 -8.435) 8.435 3.815 ( -0.000 0.000 2.453) 2.453 3.815 ( 0.000 -0.000 2.453) 2.453 4.043 ( 0.000 -0.000 0.391) 0.391 4.043 ( 0.000 -0.000 0.391) 0.391 4.206 ( 0.000 0.000 -11.671) 11.671 4.734 ( 0.000 0.000 11.553) 11.553 5.339 ( 0.000 0.000 1.320) 1.320 5.339 ( 0.000 0.000 1.320) 1.320 7.124 ( 0.000 0.000 -0.017) 0.017 7.124 ( 0.000 0.000 -0.017) 0.017 7.242 ( 0.000 0.000 -2.007) 2.007 10.751 ( -0.000 -0.000 1.499) 1.499 ======================= Grid point 170 (30/112) ======================= q-point: ( 0.08 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.535 ( 11.708 0.000 15.810) 19.673 0.735 ( 19.834 0.000 17.107) 26.192 1.161 ( 30.575 0.000 26.865) 40.701 2.235 ( 3.508 0.000 -6.331) 7.237 2.299 ( 7.088 0.000 -5.563) 9.010 3.299 ( -6.881 0.000 -7.144) 9.919 3.757 ( -2.947 0.000 -3.578) 4.635 3.813 ( -0.337 0.000 2.550) 2.573 4.040 ( -0.389 0.000 0.066) 0.394 4.052 ( 2.702 0.000 -3.807) 4.669 4.275 ( 3.989 0.000 -1.348) 4.211 4.336 ( -10.210 0.000 9.739) 14.110 5.368 ( 2.884 0.000 1.269) 3.151 6.084 ( 27.832 0.000 -13.207) 30.807 7.100 ( -2.431 0.000 -0.059) 2.432 7.122 ( -0.292 0.000 -0.044) 0.295 7.232 ( -0.773 0.000 -1.901) 2.052 8.782 ( -63.515 0.000 57.221) 85.489 ======================= Grid point 171 (31/112) ======================= q-point: ( 0.17 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.908 ( 22.786 0.000 1.749) 22.853 1.198 ( 25.150 0.000 9.723) 26.964 1.816 ( 33.225 0.000 18.411) 37.986 2.338 ( 6.675 0.000 -5.324) 8.538 2.431 ( 4.954 0.000 -6.482) 8.159 3.141 ( -8.528 0.000 -5.315) 10.049 3.729 ( 0.172 0.000 -7.712) 7.714 3.792 ( -2.007 0.000 2.504) 3.209 4.023 ( -1.543 0.000 -0.482) 1.617 4.049 ( -4.212 0.000 -2.375) 4.835 4.272 ( 5.580 0.000 4.458) 7.142 4.402 ( 6.608 0.000 3.418) 7.440 5.457 ( 6.045 0.000 1.097) 6.144 6.460 ( 13.089 0.000 -6.221) 14.492 7.027 ( -4.849 0.000 -0.154) 4.851 7.110 ( -0.879 0.000 -0.203) 0.902 7.227 ( 0.686 0.000 -1.593) 1.735 8.065 ( -18.853 0.000 21.674) 28.726 ======================= Grid point 172 (32/112) ======================= q-point: ( 0.25 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.391 ( 24.616 0.000 -3.803) 24.908 1.721 ( 26.611 0.000 5.621) 27.199 2.430 ( 16.797 0.000 1.564) 16.869 2.490 ( 10.978 0.000 1.490) 11.078 2.499 ( 9.227 0.000 -3.887) 10.012 2.971 ( -7.744 0.000 -0.819) 7.787 3.725 ( -4.783 0.000 1.866) 5.134 3.733 ( -1.409 0.000 -7.848) 7.974 3.968 ( -4.258 0.000 -0.646) 4.307 4.014 ( 3.017 0.000 3.909) 4.938 4.426 ( 7.885 0.000 2.166) 8.177 4.538 ( 6.654 0.000 2.375) 7.065 5.610 ( 9.110 0.000 0.815) 9.146 6.669 ( 8.251 0.000 -5.740) 10.051 6.906 ( -7.185 0.000 -0.230) 7.189 7.084 ( -1.757 0.000 -0.691) 1.888 7.277 ( 4.668 0.000 -1.146) 4.807 7.855 ( -3.935 0.000 7.603) 8.561 ======================= Grid point 173 (33/112) ======================= q-point: ( 0.33 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.873 ( 22.700 0.000 -7.670) 23.961 2.251 ( 25.815 0.000 2.807) 25.967 2.408 ( -3.297 0.000 -11.266) 11.738 2.702 ( 10.893 0.000 -2.177) 11.108 2.753 ( -3.930 0.000 4.133) 5.704 3.028 ( 16.252 0.000 8.767) 18.465 3.601 ( -7.494 0.000 0.761) 7.532 3.682 ( -1.261 0.000 -1.815) 2.209 3.841 ( -8.552 0.000 -0.422) 8.562 4.144 ( 7.450 0.000 3.443) 8.208 4.554 ( 4.705 0.000 2.004) 5.114 4.659 ( 5.223 0.000 0.046) 5.223 5.817 ( 11.320 0.000 0.511) 11.331 6.740 ( -9.301 0.000 -0.225) 9.304 6.800 ( 4.985 0.000 -6.721) 8.368 7.040 ( -2.556 0.000 -1.749) 3.097 7.415 ( 8.784 0.000 -0.735) 8.815 7.843 ( 1.278 0.000 2.503) 2.810 ======================= Grid point 174 (34/112) ======================= q-point: ( 0.42 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.238 ( 10.919 0.000 -13.442) 17.318 2.365 ( -0.579 0.000 -8.141) 8.162 2.706 ( 3.687 0.000 7.068) 7.972 2.736 ( 21.678 0.000 0.387) 21.682 2.926 ( 10.953 0.000 -0.056) 10.953 3.151 ( -5.551 0.000 4.548) 7.176 3.435 ( -8.438 0.000 -0.586) 8.458 3.623 ( -12.969 0.000 0.077) 12.969 3.804 ( 13.116 0.000 4.380) 13.828 4.218 ( -1.674 0.000 4.624) 4.918 4.640 ( 4.613 0.000 0.183) 4.616 4.734 ( 1.827 0.000 -1.162) 2.165 6.056 ( 12.278 0.000 0.250) 12.281 6.535 ( -11.005 0.000 -0.127) 11.006 6.878 ( 3.016 0.000 -6.694) 7.342 6.986 ( -2.790 0.000 -3.426) 4.418 7.608 ( 9.762 0.000 -0.423) 9.771 7.854 ( -1.143 0.000 0.671) 1.325 ======================= Grid point 175 (35/112) ======================= q-point: (-0.50 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.338 ( -2.586 0.000 -10.032) 10.360 2.338 ( 2.586 0.000 -10.030) 10.358 2.926 ( -14.193 0.000 4.865) 15.003 2.926 ( 14.194 0.000 4.863) 15.004 3.045 ( -5.309 0.000 -0.181) 5.312 3.045 ( 5.309 0.000 -0.181) 5.312 3.372 ( -7.687 0.000 -0.103) 7.688 3.372 ( 7.687 0.000 -0.103) 7.688 4.075 ( -11.634 0.000 5.526) 12.880 4.075 ( 11.634 0.000 5.526) 12.880 4.724 ( -2.830 0.000 -1.136) 3.050 4.724 ( 2.831 0.000 -1.136) 3.050 6.302 ( -12.082 0.000 0.038) 12.082 6.302 ( 12.082 0.000 0.038) 12.082 6.932 ( -2.575 0.000 -5.354) 5.941 6.932 ( 2.575 0.000 -5.354) 5.941 7.778 ( -6.466 0.000 -0.052) 6.466 7.778 ( 6.468 0.000 -0.051) 6.468 ======================= Grid point 183 (36/112) ======================= q-point: ( 0.08 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.722 ( 12.840 12.840 11.702) 21.602 0.724 ( 9.615 9.615 18.575) 23.020 1.495 ( 26.046 26.046 19.061) 41.474 2.302 ( 4.946 4.946 -6.672) 9.667 2.339 ( 4.690 4.690 -4.698) 8.127 3.237 ( -5.429 -5.429 -7.441) 10.693 3.725 ( -1.890 -1.890 -6.006) 6.574 3.854 ( 1.773 1.773 3.077) 3.969 3.994 ( -1.448 -1.448 -3.576) 4.121 4.142 ( 4.579 4.579 -0.218) 6.479 4.240 ( -4.188 -4.188 3.067) 6.669 4.339 ( 2.513 2.513 4.254) 5.543 5.303 ( -1.701 -1.701 1.035) 2.619 6.319 ( 15.619 15.619 -8.742) 23.756 7.022 ( -5.137 -5.137 -0.276) 7.270 7.170 ( 2.248 2.248 0.119) 3.181 7.225 ( -0.521 -0.521 -1.796) 1.941 8.375 ( -26.361 -26.361 39.110) 54.032 ======================= Grid point 184 (37/112) ======================= q-point: ( 0.17 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.990 ( 19.066 7.482 4.726) 21.020 1.147 ( 23.987 0.031 11.466) 26.586 2.067 ( 29.500 20.675 12.933) 38.275 2.411 ( 6.585 6.601 -5.475) 10.812 2.457 ( 5.066 2.626 -6.580) 8.709 3.104 ( -7.368 -3.359 -5.614) 9.854 3.698 ( -0.768 -2.698 -8.370) 8.828 3.859 ( -1.276 5.072 3.131) 6.095 3.963 ( -1.504 -3.143 -1.981) 4.009 4.111 ( -5.112 2.386 4.080) 6.962 4.287 ( 7.106 1.652 2.466) 7.701 4.419 ( 4.924 2.167 1.491) 5.583 5.341 ( 4.871 -8.634 0.706) 9.938 6.594 ( 11.779 11.075 -5.156) 16.970 6.901 ( -6.970 -8.607 -0.474) 11.086 7.203 ( 1.027 5.331 0.089) 5.430 7.225 ( 0.972 0.017 -1.488) 1.777 7.974 ( -13.177 -7.535 16.932) 22.739 ======================= Grid point 185 (38/112) ======================= q-point: ( 0.25 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.420 ( 22.706 2.618 -2.660) 23.011 1.651 ( 25.612 -3.702 8.458) 27.226 2.496 ( -0.406 3.252 -9.884) 10.413 2.567 ( 9.524 6.796 -4.083) 12.392 2.632 ( 22.535 13.146 8.662) 27.490 2.971 ( -3.655 1.026 -0.643) 3.851 3.670 ( -2.801 -5.211 -7.615) 9.643 3.798 ( -4.929 6.316 2.375) 8.357 3.983 ( 3.515 -0.335 -0.346) 3.548 4.006 ( -4.497 0.021 6.392) 7.816 4.437 ( 7.063 1.264 1.341) 7.299 4.527 ( 5.614 -0.789 1.146) 5.784 5.477 ( 8.346 -11.190 0.359) 13.965 6.742 ( -8.789 -11.677 -0.608) 14.628 6.798 ( 8.598 11.015 -5.537) 15.031 7.212 ( -0.197 8.159 -0.351) 8.169 7.280 ( 4.692 0.303 -1.058) 4.820 7.824 ( -2.619 -2.663 6.352) 7.369 ======================= Grid point 186 (39/112) ======================= q-point: ( 0.33 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.872 ( 21.629 -0.163 -7.232) 22.807 2.144 ( 21.973 -7.108 3.807) 23.405 2.456 ( -1.564 3.540 -8.617) 9.446 2.742 ( -2.060 0.306 2.045) 2.919 2.775 ( 8.649 5.476 -1.018) 10.287 3.180 ( 14.834 12.760 4.618) 20.105 3.614 ( -0.081 -4.750 -2.013) 5.160 3.665 ( -7.961 5.347 0.773) 9.621 3.854 ( -8.960 -0.024 4.363) 9.966 4.137 ( 8.087 -0.712 1.812) 8.318 4.550 ( 4.009 -0.078 1.285) 4.211 4.632 ( 4.627 -2.526 -0.123) 5.272 5.664 ( 10.072 -13.013 0.063) 16.456 6.549 ( -10.368 -14.203 -0.608) 17.595 6.943 ( 5.901 12.109 -6.554) 14.980 7.196 ( -1.359 10.718 -1.401) 10.894 7.414 ( 8.466 -0.040 -0.669) 8.492 7.824 ( 1.360 -1.768 2.180) 3.119 ======================= Grid point 187 (40/112) ======================= q-point: ( 0.42 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.232 ( 11.629 -0.883 -12.386) 17.013 2.350 ( 0.677 -1.693 -8.148) 8.350 2.582 ( 10.161 -6.393 2.835) 12.335 2.750 ( 8.012 -0.768 6.057) 10.073 2.998 ( 11.648 6.183 0.534) 13.198 3.235 ( -5.519 4.857 0.334) 7.360 3.483 ( -9.352 4.323 -0.541) 10.317 3.611 ( -11.920 -0.650 4.105) 12.624 3.831 ( 14.555 3.140 4.118) 15.449 4.231 ( -0.362 1.213 2.676) 2.960 4.618 ( 3.598 -1.911 0.171) 4.078 4.699 ( 1.623 -3.370 -1.082) 3.893 5.876 ( 10.954 -14.917 -0.195) 18.508 6.330 ( -11.278 -15.758 -0.540) 19.386 7.040 ( 3.938 13.244 -6.386) 15.221 7.159 ( -2.241 12.699 -3.058) 13.252 7.599 ( 9.301 -0.878 -0.373) 9.350 7.834 ( -1.160 -1.889 0.613) 2.300 ======================= Grid point 188 (41/112) ======================= q-point: (-0.50 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.335 ( -2.085 -0.323 -9.754) 9.980 2.335 ( 2.084 -0.324 -9.752) 9.977 2.794 ( -8.604 -7.609 1.838) 11.632 2.794 ( 8.604 -7.609 1.837) 11.632 3.186 ( -1.706 8.458 3.518) 9.318 3.186 ( 1.707 8.459 3.518) 9.319 3.375 ( -5.521 0.007 0.844) 5.585 3.375 ( 5.521 0.007 0.844) 5.585 4.109 ( -11.076 3.425 3.836) 12.212 4.109 ( 11.077 3.425 3.836) 12.212 4.689 ( -2.592 -3.336 -1.021) 4.346 4.689 ( 2.592 -3.336 -1.022) 4.346 6.101 ( -11.409 -16.035 -0.404) 19.683 6.101 ( 11.409 -16.035 -0.404) 19.683 7.108 ( -2.897 13.609 -4.973) 14.776 7.108 ( 2.897 13.609 -4.973) 14.776 7.760 ( -6.184 -1.658 -0.030) 6.402 7.761 ( 6.186 -1.658 -0.029) 6.404 ======================= Grid point 197 (42/112) ======================= q-point: ( 0.17 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.175 ( 12.052 12.052 12.111) 20.909 1.316 ( 15.087 15.087 3.448) 21.613 2.512 ( 12.786 12.786 -1.932) 18.185 2.537 ( 14.138 14.138 3.282) 20.262 2.571 ( 8.010 8.010 -6.999) 13.315 3.027 ( -3.261 -3.261 -4.091) 6.165 3.634 ( -3.627 -3.627 -8.991) 10.351 3.917 ( -0.704 -0.704 0.232) 1.023 3.943 ( 2.487 2.487 4.263) 5.527 4.090 ( -4.202 -4.202 9.862) 11.514 4.365 ( 5.873 5.873 -1.158) 8.386 4.476 ( 2.645 2.645 -0.713) 3.808 5.215 ( -2.566 -2.566 0.438) 3.655 6.709 ( -10.405 -10.405 -0.682) 14.731 6.831 ( 11.647 11.647 -4.916) 17.190 7.237 ( 1.466 1.466 -1.225) 2.408 7.298 ( 4.014 4.014 0.147) 5.678 7.830 ( -5.563 -5.563 9.017) 11.967 ======================= Grid point 198 (43/112) ======================= q-point: ( 0.25 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.487 ( 18.147 4.725 5.442) 19.526 1.671 ( 19.293 5.920 3.672) 20.512 2.577 ( 0.341 4.614 -8.619) 9.782 2.732 ( 8.280 8.745 -6.042) 13.474 2.799 ( 0.475 1.214 1.638) 2.094 3.136 ( 17.691 16.475 2.113) 24.266 3.550 ( -4.663 -6.408 -6.579) 10.300 3.926 ( -5.493 3.873 3.992) 7.817 3.955 ( 2.654 -1.739 5.235) 6.122 3.989 ( -2.496 -0.952 6.020) 6.586 4.486 ( 5.096 3.599 -1.008) 6.320 4.518 ( 2.383 -0.091 -0.880) 2.542 5.244 ( 4.798 -10.434 0.110) 11.484 6.486 ( -11.749 -13.527 -0.722) 17.932 7.046 ( 9.566 12.590 -6.044) 16.928 7.295 ( 4.491 1.442 -0.852) 4.793 7.364 ( 2.631 6.861 -0.344) 7.356 7.769 ( -0.689 -2.325 3.881) 4.577 ======================= Grid point 199 (44/112) ======================= q-point: ( 0.33 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 506 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.866 ( 18.770 -0.128 -2.370) 18.919 2.049 ( 17.010 -1.717 2.824) 17.328 2.547 ( -2.072 5.513 -7.317) 9.393 2.742 ( -2.800 0.412 2.441) 3.737 2.922 ( 10.032 7.788 -3.910) 13.289 3.367 ( -3.950 -0.617 -3.651) 5.414 3.606 ( 17.090 9.668 2.261) 19.765 3.749 ( -10.591 -1.949 5.340) 12.021 3.857 ( -8.100 4.334 6.850) 11.459 4.113 ( 8.316 -1.627 0.755) 8.508 4.553 ( 2.639 -2.004 -1.551) 3.659 4.583 ( 2.542 0.430 0.339) 2.600 5.376 ( 7.783 -14.398 -0.140) 16.367 6.242 ( -12.471 -15.885 -0.621) 20.205 7.211 ( 6.862 13.456 -6.906) 16.608 7.402 ( 1.417 9.166 -1.524) 9.400 7.418 ( 7.188 0.793 -0.508) 7.250 7.781 ( 1.074 -2.317 1.498) 2.961 ======================= Grid point 200 (45/112) ======================= q-point: ( 0.42 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.198 ( 12.469 -2.320 -9.137) 15.631 2.287 ( 6.011 -3.904 -2.755) 7.679 2.540 ( 2.449 2.319 -2.614) 4.267 2.740 ( 2.066 0.158 4.321) 4.792 3.117 ( 7.805 3.225 -0.292) 8.450 3.267 ( -0.755 0.307 -0.502) 0.957 3.517 ( -12.240 -3.828 6.300) 14.289 3.656 ( -11.317 6.637 4.299) 13.806 3.960 ( 15.690 9.486 1.526) 18.398 4.247 ( 3.474 -0.455 0.292) 3.516 4.587 ( 0.687 -1.325 -0.854) 1.720 4.612 ( 0.695 -3.852 -0.128) 3.916 5.548 ( 9.426 -16.503 -0.245) 19.007 5.991 ( -12.292 -17.220 -0.462) 21.162 7.322 ( 4.302 13.784 -6.573) 15.865 7.411 ( -0.375 11.772 -3.262) 12.221 7.577 ( 7.950 -1.252 -0.250) 8.052 7.783 ( -1.351 -3.006 0.498) 3.333 ======================= Grid point 201 (46/112) ======================= q-point: (-0.50 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.322 ( -1.815 -1.109 -8.235) 8.505 2.322 ( 1.815 -1.109 -8.233) 8.503 2.679 ( -8.623 -3.316 -0.458) 9.250 2.679 ( 8.623 -3.316 -0.458) 9.250 3.269 ( -10.561 -2.519 8.160) 13.581 3.269 ( 10.562 -2.518 8.160) 13.582 3.423 ( -11.107 6.691 0.428) 12.974 3.423 ( 11.108 6.691 0.428) 12.974 4.204 ( -7.867 5.176 0.643) 9.439 4.204 ( 7.868 5.176 0.643) 9.440 4.606 ( -1.156 -4.119 -0.544) 4.312 4.606 ( 1.156 -4.118 -0.544) 4.312 5.755 ( -11.124 -17.437 -0.329) 20.685 5.755 ( 11.124 -17.437 -0.329) 20.685 7.386 ( -2.143 13.270 -5.161) 14.399 7.386 ( 2.143 13.270 -5.161) 14.399 7.715 ( -5.414 -2.703 0.036) 6.052 7.715 ( 5.416 -2.703 0.037) 6.054 ======================= Grid point 211 (47/112) ======================= q-point: ( 0.25 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.642 ( 10.715 10.715 8.609) 17.428 1.847 ( 10.578 10.578 -1.045) 14.997 2.654 ( 2.089 2.089 -6.384) 7.035 2.784 ( -0.835 -0.835 0.160) 1.192 2.899 ( 7.727 7.727 -7.895) 13.481 3.394 ( -4.758 -4.758 -4.982) 8.373 3.528 ( 16.225 16.225 1.482) 22.993 3.825 ( -8.643 -8.643 12.259) 17.312 3.971 ( 2.356 2.356 1.117) 3.514 4.040 ( 2.180 2.180 5.405) 6.223 4.499 ( -1.572 -1.572 -2.023) 3.006 4.575 ( 4.333 4.333 -1.763) 6.377 5.106 ( -2.752 -2.752 0.218) 3.898 6.206 ( -14.165 -14.165 -0.626) 20.042 7.281 ( 10.509 10.509 -7.020) 16.437 7.343 ( 3.470 3.470 -0.549) 4.938 7.485 ( 5.183 5.183 -0.904) 7.386 7.741 ( -0.535 -0.535 1.933) 2.076 ======================= Grid point 212 (48/112) ======================= q-point: ( 0.33 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.894 ( 13.648 3.462 4.842) 14.889 2.064 ( 10.295 2.651 -2.876) 11.013 2.657 ( -0.924 4.596 -2.458) 5.293 2.770 ( -0.885 2.456 -2.741) 3.785 3.054 ( 6.975 4.955 -7.003) 11.057 3.262 ( -5.574 -6.541 -1.429) 8.712 3.613 ( -10.455 -8.903 11.879) 18.157 3.877 ( 14.202 13.139 0.564) 19.355 3.980 ( -4.126 5.157 1.839) 6.856 4.090 ( 5.442 0.233 3.702) 6.586 4.477 ( 0.173 -3.863 -1.253) 4.064 4.642 ( 1.922 3.755 -1.568) 4.501 5.125 ( 3.976 -9.789 0.173) 10.567 5.924 ( -13.842 -15.550 -0.391) 20.822 7.431 ( 5.294 2.398 -0.864) 5.876 7.464 ( 7.452 10.037 -6.902) 14.279 7.572 ( 3.387 7.196 -2.068) 8.218 7.738 ( -0.107 -1.809 0.863) 2.007 ======================= Grid point 213 (49/112) ======================= q-point: ( 0.42 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.157 ( 11.412 -1.268 -1.674) 11.604 2.233 ( 6.203 -1.137 -3.249) 7.094 2.627 ( -1.614 5.059 -5.981) 7.998 2.756 ( -1.761 1.032 -0.597) 2.126 3.072 ( -1.069 -4.664 2.687) 5.488 3.313 ( 5.982 -0.204 -2.499) 6.486 3.405 ( -7.072 -3.628 12.447) 14.768 3.798 ( -10.863 6.379 1.353) 12.670 4.140 ( 9.437 5.066 -1.148) 10.772 4.210 ( 5.169 -1.675 1.994) 5.788 4.508 ( 2.670 -2.316 -0.288) 3.546 4.644 ( -1.788 3.935 -1.047) 4.447 5.244 ( 7.590 -13.348 0.121) 15.355 5.657 ( -12.565 -15.778 -0.133) 20.170 7.541 ( 5.271 1.330 -1.336) 5.598 7.583 ( 4.600 8.535 -5.698) 11.246 7.619 ( 1.284 8.482 -3.599) 9.303 7.722 ( -1.719 -2.611 0.233) 3.135 ======================= Grid point 214 (50/112) ======================= q-point: (-0.50 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.294 ( -1.396 -1.466 -4.764) 5.176 2.294 ( 1.395 -1.467 -4.763) 5.175 2.658 ( -5.508 0.548 -4.300) 7.009 2.658 ( 5.510 0.548 -4.300) 7.010 3.168 ( -9.199 -5.630 10.054) 14.745 3.168 ( 9.200 -5.630 10.054) 14.746 3.565 ( -11.857 6.045 0.134) 13.309 3.565 ( 11.857 6.045 0.134) 13.309 4.252 ( -1.661 -1.607 -0.059) 2.312 4.252 ( 1.661 -1.607 -0.059) 2.312 4.580 ( -4.053 2.702 -0.377) 4.886 4.580 ( 4.053 2.702 -0.376) 4.886 5.425 ( -10.404 -15.037 0.047) 18.285 5.425 ( 10.404 -15.037 0.047) 18.285 7.616 ( -1.701 7.295 -4.298) 8.637 7.616 ( 1.699 7.307 -4.303) 8.648 7.666 ( -3.690 0.069 -1.135) 3.861 7.666 ( 3.694 0.056 -1.129) 3.863 ======================= Grid point 225 (51/112) ======================= q-point: ( 0.33 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.003 ( 7.066 7.066 6.922) 12.156 2.141 ( 4.679 4.679 -6.013) 8.942 2.716 ( 1.237 1.237 2.075) 2.714 2.801 ( -0.729 -0.729 -9.504) 9.560 3.124 ( -5.454 -5.454 2.285) 8.044 3.159 ( 5.044 5.044 -8.645) 11.208 3.437 ( -7.710 -7.710 14.170) 17.879 4.026 ( -1.126 -1.126 -1.827) 2.423 4.076 ( 5.383 5.383 -0.449) 7.626 4.106 ( 1.039 1.039 6.363) 6.530 4.458 ( 3.501 3.501 -0.017) 4.951 4.707 ( 2.323 2.323 -1.961) 3.826 5.003 ( -2.260 -2.260 0.523) 3.238 5.626 ( -13.989 -13.989 -0.068) 19.783 7.474 ( 2.587 2.587 0.026) 3.659 7.646 ( 7.085 7.085 -7.422) 12.469 7.674 ( 1.563 1.563 -1.309) 2.569 7.725 ( 2.004 2.004 -1.556) 3.234 ======================= Grid point 226 (52/112) ======================= q-point: ( 0.42 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.158 ( 7.699 1.390 4.356) 8.954 2.238 ( 4.400 1.342 -5.016) 6.806 2.686 ( -3.493 -0.906 -9.726) 10.374 2.752 ( -4.444 -1.411 -0.026) 4.663 3.031 ( -0.506 1.019 4.758) 4.892 3.229 ( -4.326 -2.060 3.418) 5.885 3.401 ( 8.364 -1.028 3.141) 8.993 3.878 ( -11.307 0.438 -2.745) 11.644 4.133 ( 2.989 -1.255 3.466) 4.746 4.172 ( 2.129 -3.861 3.174) 5.433 4.577 ( 6.416 7.608 -0.382) 9.959 4.725 ( -0.620 3.647 -1.735) 4.086 5.027 ( 4.327 -8.013 0.571) 9.125 5.367 ( -11.642 -12.923 0.217) 17.395 7.533 ( 3.188 -0.304 0.231) 3.211 7.648 ( -2.123 -2.639 0.294) 3.400 7.761 ( 3.795 7.207 -7.123) 10.821 7.783 ( 2.309 5.905 -4.449) 7.745 ======================= Grid point 227 (53/112) ======================= q-point: (-0.50 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.272 ( -2.270 -0.624 -0.669) 2.447 2.272 ( 2.268 -0.623 -0.670) 2.446 2.658 ( -2.379 -1.512 -6.032) 6.658 2.658 ( 2.381 -1.512 -6.031) 6.658 3.104 ( -6.151 0.499 7.999) 10.103 3.104 ( 6.152 0.499 7.999) 10.103 3.631 ( -12.625 -0.094 -2.320) 12.837 3.631 ( 12.625 -0.094 -2.320) 12.837 4.179 ( -1.240 -3.802 3.393) 5.245 4.179 ( 1.240 -3.802 3.393) 5.245 4.681 ( -3.774 5.932 -1.205) 7.133 4.681 ( 3.774 5.931 -1.205) 7.133 5.162 ( -8.722 -11.054 0.429) 14.087 5.162 ( 8.722 -11.054 0.429) 14.087 7.596 ( -2.959 -2.349 0.335) 3.793 7.596 ( 2.961 -2.350 0.336) 3.795 7.803 ( -0.482 6.782 -5.988) 9.061 7.803 ( 0.482 6.782 -5.988) 9.060 ======================= Grid point 239 (54/112) ======================= q-point: ( 0.42 0.42 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.206 ( 3.127 3.127 6.337) 7.727 2.272 ( 1.434 1.434 -2.371) 3.119 2.617 ( -3.567 -3.567 -9.102) 10.406 2.690 ( -4.933 -4.933 0.924) 7.037 3.079 ( 4.102 4.102 3.669) 6.863 3.305 ( 2.383 2.383 -8.933) 9.548 3.345 ( 1.531 1.531 8.360) 8.636 3.779 ( -9.547 -9.547 -5.882) 14.728 4.129 ( 0.240 0.240 7.192) 7.200 4.131 ( 0.208 0.208 5.583) 5.591 4.726 ( 5.970 5.970 -1.181) 8.525 4.778 ( 1.526 1.526 -1.701) 2.748 4.930 ( -1.332 -1.332 0.829) 2.058 5.142 ( -9.516 -9.516 0.407) 13.464 7.536 ( 0.633 0.633 0.451) 1.003 7.597 ( -2.287 -2.287 0.516) 3.275 7.869 ( 3.557 3.557 -6.904) 8.542 7.875 ( 3.077 3.077 -5.459) 6.981 ======================= Grid point 240 (55/112) ======================= q-point: (-0.50 0.42 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.266 ( -2.195 -0.042 3.764) 4.357 2.266 ( 2.194 -0.042 3.763) 4.356 2.602 ( -2.524 -3.112 -4.935) 6.357 2.602 ( 2.526 -3.112 -4.935) 6.358 3.193 ( -6.700 7.527 1.177) 10.145 3.193 ( 6.700 7.526 1.177) 10.145 3.552 ( -12.019 -7.218 -3.753) 14.514 3.552 ( 12.020 -7.218 -3.753) 14.514 4.136 ( -0.175 -0.667 6.759) 6.794 4.136 ( 0.176 -0.667 6.759) 6.794 4.787 ( -0.685 4.435 -1.420) 4.707 4.787 ( 0.685 4.435 -1.420) 4.707 4.985 ( -6.043 -6.625 0.561) 8.984 4.985 ( 6.043 -6.625 0.561) 8.984 7.558 ( -1.541 -1.333 0.547) 2.110 7.559 ( 1.543 -1.333 0.548) 2.111 7.905 ( -0.113 3.377 -6.296) 7.145 7.905 ( 0.113 3.377 -6.296) 7.145 ======================= Grid point 259 (56/112) ======================= q-point: (-0.50 -0.50 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.266 ( 0.000 0.000 6.229) 6.229 2.266 ( 0.000 0.000 6.229) 6.229 2.567 ( 0.000 0.000 -5.271) 5.271 2.567 ( 0.001 0.001 -5.270) 5.270 3.354 ( -0.000 -0.000 -9.096) 9.096 3.354 ( 0.000 0.000 -9.096) 9.096 3.394 ( 0.000 0.000 3.726) 3.726 3.394 ( 0.000 0.000 3.727) 3.727 4.133 ( 0.000 0.000 7.616) 7.616 4.133 ( 0.000 0.000 7.616) 7.616 4.849 ( -0.000 -0.000 -1.744) 1.744 4.849 ( 0.000 0.000 -1.744) 1.744 4.902 ( -0.000 -0.000 0.891) 0.891 4.902 ( 0.000 0.000 0.891) 0.891 7.545 ( 0.000 0.000 0.619) 0.619 7.545 ( 0.001 0.001 0.620) 0.620 7.939 ( 0.000 0.000 -6.391) 6.391 7.939 ( 0.000 0.000 -6.391) 6.391 ======================= Grid point 338 (57/112) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.967 ( 0.000 0.000 23.104) 23.104 0.967 ( -0.000 0.000 23.104) 23.104 1.448 ( 0.000 0.000 35.896) 35.896 2.020 ( -0.000 0.000 -11.890) 11.890 2.020 ( 0.000 0.000 -11.890) 11.890 3.127 ( 0.000 0.000 -19.122) 19.122 3.870 ( 0.000 0.000 2.928) 2.928 3.870 ( 0.000 0.000 2.928) 2.928 4.039 ( 0.000 0.000 -5.669) 5.669 4.052 ( -0.000 0.000 0.393) 0.393 4.052 ( 0.000 0.000 0.393) 0.393 4.920 ( 0.000 0.000 7.609) 7.609 5.370 ( 0.000 0.000 1.643) 1.643 5.370 ( 0.000 0.000 1.643) 1.643 7.124 ( 0.000 -0.000 -0.021) 0.021 7.124 ( 0.000 0.000 -0.021) 0.021 7.196 ( 0.000 -0.000 -2.520) 2.520 10.785 ( 0.000 0.000 1.856) 1.856 ======================= Grid point 339 (58/112) ======================= q-point: ( 0.08 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.935 ( 0.456 0.000 23.381) 23.386 1.101 ( 12.600 0.000 19.896) 23.550 1.696 ( 20.969 0.000 27.009) 34.194 2.065 ( 4.450 0.000 -11.256) 12.104 2.121 ( 7.598 0.000 -11.507) 13.789 3.113 ( -1.210 0.000 -13.892) 13.944 3.681 ( -12.198 0.000 -3.034) 12.570 3.872 ( -0.041 0.000 3.236) 3.236 3.977 ( 1.342 0.000 -3.184) 3.456 4.040 ( -1.164 0.000 -0.175) 1.177 4.280 ( 10.295 0.000 1.329) 10.381 4.501 ( -16.175 0.000 6.740) 17.523 5.397 ( 2.762 0.000 1.579) 3.182 5.942 ( 28.508 0.000 -3.323) 28.701 7.098 ( -2.522 0.000 -0.074) 2.523 7.120 ( -0.382 0.000 -0.067) 0.388 7.189 ( -0.514 0.000 -2.369) 2.424 9.623 ( -74.539 0.000 29.892) 80.309 ======================= Grid point 340 (59/112) ======================= q-point: ( 0.17 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.059 ( 11.802 0.000 13.876) 18.216 1.434 ( 19.742 0.000 14.178) 24.305 2.128 ( 13.627 0.000 -2.443) 13.844 2.194 ( 8.329 0.000 -9.524) 12.652 2.297 ( 15.816 0.000 8.177) 17.804 3.067 ( -3.954 0.000 -2.797) 4.844 3.534 ( -1.445 0.000 -11.617) 11.707 3.853 ( -2.279 0.000 3.598) 4.259 3.996 ( 0.390 0.000 -2.787) 2.814 4.007 ( -2.066 0.000 -1.222) 2.400 4.362 ( 1.477 0.000 3.983) 4.248 4.474 ( 8.246 0.000 3.812) 9.085 5.482 ( 5.775 0.000 1.366) 5.934 6.348 ( 13.450 0.000 -4.881) 14.309 7.023 ( -4.961 0.000 -0.193) 4.965 7.105 ( -1.225 0.000 -0.298) 1.261 7.191 ( 1.162 0.000 -1.935) 2.257 8.496 ( -37.561 0.000 20.579) 42.829 ======================= Grid point 341 (60/112) ======================= q-point: ( 0.25 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.369 ( 17.893 0.000 2.595) 18.080 1.866 ( 22.702 0.000 9.105) 24.460 2.191 ( -0.968 0.000 -16.480) 16.508 2.393 ( 11.327 0.000 -7.036) 13.335 2.748 ( 19.824 0.000 14.113) 24.334 2.979 ( -1.317 0.000 2.657) 2.966 3.584 ( 4.065 0.000 -8.082) 9.046 3.770 ( -5.944 0.000 2.676) 6.519 3.949 ( -4.045 0.000 -1.226) 4.227 4.033 ( 4.310 0.000 -1.437) 4.543 4.456 ( 6.260 0.000 1.006) 6.340 4.622 ( 6.127 0.000 5.535) 8.257 5.629 ( 8.758 0.000 1.018) 8.817 6.540 ( 6.650 0.000 -6.944) 9.615 6.900 ( -7.233 0.000 -0.287) 7.239 7.068 ( -2.611 0.000 -0.944) 2.776 7.252 ( 5.173 0.000 -1.384) 5.354 8.022 ( -12.353 0.000 8.706) 15.113 ======================= Grid point 342 (61/112) ======================= q-point: ( 0.33 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.732 ( 16.966 0.000 -6.024) 18.003 2.178 ( 0.639 0.000 -11.812) 11.829 2.325 ( 22.550 0.000 4.712) 23.037 2.643 ( 13.417 0.000 -3.950) 13.987 2.801 ( -3.870 0.000 1.068) 4.015 3.216 ( 11.537 0.000 9.481) 14.933 3.619 ( -8.981 0.000 1.043) 9.041 3.669 ( 6.788 0.000 0.738) 6.828 3.830 ( -8.047 0.000 -0.621) 8.071 4.170 ( 8.226 0.000 -1.131) 8.304 4.573 ( 4.771 0.000 -0.221) 4.776 4.708 ( 2.463 0.000 4.926) 5.508 5.829 ( 10.992 0.000 0.641) 11.010 6.643 ( 4.168 0.000 -8.663) 9.613 6.735 ( -9.240 0.000 -0.281) 9.244 6.999 ( -4.127 0.000 -2.255) 4.703 7.398 ( 9.166 0.000 -0.925) 9.213 7.901 ( -1.959 0.000 3.113) 3.678 ======================= Grid point 343 (62/112) ======================= q-point: ( 0.42 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.002 ( 9.685 0.000 -10.567) 14.334 2.210 ( 0.704 0.000 -7.309) 7.343 2.746 ( 18.701 0.000 0.592) 18.711 2.793 ( 5.045 0.000 2.474) 5.619 2.924 ( 13.921 0.000 -0.213) 13.922 3.225 ( -8.081 0.000 2.749) 8.536 3.422 ( -9.938 0.000 -0.663) 9.960 3.624 ( -12.340 0.000 0.060) 12.340 3.920 ( 15.471 0.000 7.093) 17.020 4.288 ( 1.416 0.000 1.546) 2.097 4.643 ( 2.853 0.000 -0.253) 2.864 4.731 ( -0.001 0.000 1.676) 1.676 6.062 ( 12.009 0.000 0.314) 12.013 6.532 ( -10.848 0.000 -0.160) 10.849 6.722 ( 3.921 0.000 -8.614) 9.465 6.906 ( -4.979 0.000 -4.335) 6.602 7.599 ( 10.127 0.000 -0.530) 10.140 7.870 ( -2.380 0.000 0.888) 2.541 ======================= Grid point 344 (63/112) ======================= q-point: (-0.50 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.153 ( -5.756 0.000 -8.428) 10.206 2.153 ( 5.756 0.000 -8.425) 10.204 2.996 ( -12.883 0.000 2.327) 13.092 2.996 ( 12.884 0.000 2.326) 13.093 3.041 ( -8.278 0.000 -0.235) 8.282 3.041 ( 8.278 0.000 -0.235) 8.282 3.370 ( -9.907 0.000 -0.120) 9.908 3.370 ( 9.907 0.000 -0.120) 9.908 4.192 ( -10.281 0.000 5.637) 11.725 4.192 ( 10.281 0.000 5.637) 11.725 4.704 ( -2.680 0.000 -0.583) 2.743 4.704 ( 2.681 0.000 -0.584) 2.744 6.303 ( -11.864 0.000 0.048) 11.864 6.303 ( 11.864 0.000 0.048) 11.864 6.808 ( -4.681 0.000 -6.807) 8.261 6.808 ( 4.681 0.000 -6.807) 8.261 7.777 ( -7.026 0.000 -0.037) 7.026 7.777 ( 7.028 0.000 -0.034) 7.028 ======================= Grid point 352 (64/112) ======================= q-point: ( 0.08 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.035 ( 6.022 6.022 19.646) 21.413 1.115 ( 6.872 6.872 21.073) 23.206 1.900 ( 17.569 17.569 18.979) 31.265 2.123 ( 4.947 4.947 -11.809) 13.725 2.186 ( 6.161 6.161 -8.149) 11.930 3.087 ( -2.327 -2.327 -9.475) 10.030 3.575 ( -6.551 -6.551 -7.776) 12.096 3.925 ( 2.472 2.472 3.991) 5.305 3.929 ( -1.437 -1.437 -2.809) 3.467 4.134 ( 3.915 3.915 -0.673) 5.578 4.295 ( 2.406 2.406 2.547) 4.250 4.435 ( -3.846 -3.846 4.730) 7.208 5.326 ( -2.018 -2.018 1.251) 3.116 6.203 ( 17.504 17.504 -3.600) 25.015 7.016 ( -5.391 -5.391 -0.344) 7.632 7.173 ( 2.355 2.355 0.123) 3.333 7.184 ( -0.276 -0.276 -2.232) 2.266 9.058 ( -42.464 -42.464 28.806) 66.605 ======================= Grid point 353 (65/112) ======================= q-point: ( 0.17 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.163 ( 9.747 9.967 13.104) 19.133 1.415 ( 19.250 -0.698 15.698) 24.849 2.210 ( 6.630 5.969 -12.113) 15.044 2.253 ( 8.192 5.459 -10.409) 14.327 2.414 ( 20.282 11.928 14.832) 27.814 3.025 ( -3.785 -3.366 -2.323) 5.573 3.503 ( -0.092 -2.245 -11.557) 11.774 3.908 ( -0.017 0.156 -0.942) 0.955 3.949 ( -1.140 3.479 3.196) 4.861 4.136 ( -2.499 7.977 -0.897) 8.407 4.368 ( 3.732 -0.681 4.666) 6.014 4.452 ( 5.642 -1.113 1.871) 6.048 5.357 ( 4.455 -9.105 0.847) 10.172 6.495 ( 11.295 11.545 -4.618) 16.799 6.890 ( -7.164 -8.934 -0.596) 11.467 7.191 ( 1.384 0.302 -1.805) 2.294 7.205 ( 0.834 5.499 0.037) 5.562 8.322 ( -27.430 -14.731 17.140) 35.541 ======================= Grid point 354 (66/112) ======================= q-point: ( 0.25 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.426 ( 15.609 5.641 3.577) 16.978 1.829 ( 20.928 -2.494 9.721) 23.210 2.250 ( 0.329 5.176 -14.484) 15.385 2.451 ( 11.280 5.331 -7.733) 14.678 2.807 ( 8.920 3.098 6.523) 11.477 3.002 ( 8.872 4.817 5.969) 11.728 3.541 ( 2.470 -3.565 -6.281) 7.633 3.856 ( -6.585 7.438 3.306) 10.470 3.957 ( 3.071 0.081 -2.168) 3.760 4.075 ( -2.487 4.170 0.825) 4.925 4.461 ( 5.290 0.374 0.952) 5.388 4.581 ( 6.005 -3.765 4.174) 8.225 5.485 ( 7.957 -11.816 0.381) 14.250 6.672 ( 6.886 10.931 -6.715) 14.560 6.728 ( -8.861 -11.959 -0.778) 14.904 7.203 ( -1.002 8.380 -0.497) 8.454 7.256 ( 5.165 0.493 -1.297) 5.348 7.965 ( -9.462 -5.005 7.407) 13.017 ======================= Grid point 355 (67/112) ======================= q-point: ( 0.33 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.751 ( 15.675 1.940 -4.893) 16.536 2.141 ( 6.104 -2.389 -5.723) 8.702 2.358 ( 14.350 2.552 0.897) 14.602 2.693 ( 11.206 4.043 -4.473) 12.725 2.797 ( -0.227 0.245 0.839) 0.903 3.278 ( 7.057 5.002 4.680) 9.835 3.622 ( 8.564 -1.804 2.873) 9.211 3.688 ( -9.132 5.673 1.471) 10.851 3.906 ( -7.510 5.646 1.199) 9.472 4.151 ( 7.994 -1.781 -0.943) 8.244 4.560 ( 4.103 -1.244 -0.341) 4.301 4.669 ( 2.694 -3.544 3.969) 5.964 5.665 ( 9.730 -13.602 -0.047) 16.724 6.534 ( -10.348 -14.424 -0.809) 17.770 6.792 ( 5.255 12.141 -8.287) 15.610 7.163 ( -2.905 10.863 -1.763) 11.382 7.399 ( 8.835 0.101 -0.848) 8.876 7.874 ( -1.378 -2.429 2.726) 3.903 ======================= Grid point 356 (68/112) ======================= q-point: ( 0.42 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.008 ( 9.436 0.507 -10.129) 13.852 2.199 ( 0.767 -0.710 -7.047) 7.124 2.639 ( 10.369 -5.981 3.278) 12.411 2.802 ( 7.001 -1.011 -0.149) 7.075 3.023 ( 15.969 7.134 1.585) 17.562 3.242 ( -5.898 1.499 0.441) 6.102 3.471 ( -10.783 4.428 -0.645) 11.674 3.681 ( -12.163 5.033 2.767) 13.451 3.934 ( 15.085 1.610 6.135) 16.364 4.273 ( 2.078 -1.293 0.813) 2.579 4.619 ( 2.334 -2.197 -0.331) 3.222 4.696 ( 0.081 -3.305 1.430) 3.602 5.870 ( 10.670 -15.350 -0.420) 18.699 6.317 ( -11.188 -15.943 -0.775) 19.492 6.893 ( 4.991 13.421 -8.020) 16.412 7.089 ( -4.372 12.789 -3.768) 14.031 7.591 ( 9.646 -0.765 -0.467) 9.687 7.849 ( -2.243 -2.011 0.811) 3.120 ======================= Grid point 357 (69/112) ======================= q-point: (-0.50 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.150 ( -5.145 -0.228 -8.587) 10.013 2.150 ( 5.145 -0.228 -8.585) 10.011 2.829 ( -7.308 -7.964 1.808) 10.959 2.829 ( 7.309 -7.964 1.808) 10.959 3.223 ( -4.134 9.229 0.342) 10.118 3.223 ( 4.134 9.229 0.342) 10.119 3.402 ( -12.872 2.892 1.614) 13.291 3.402 ( 12.873 2.892 1.615) 13.292 4.194 ( -9.462 0.431 4.292) 10.399 4.194 ( 9.462 0.431 4.292) 10.399 4.671 ( -2.423 -3.072 -0.494) 3.944 4.671 ( 2.423 -3.072 -0.495) 3.944 6.091 ( -11.230 -16.296 -0.666) 19.802 6.091 ( 11.230 -16.296 -0.666) 19.802 6.994 ( -4.999 13.757 -6.154) 15.878 6.994 ( 4.999 13.757 -6.154) 15.878 7.760 ( -6.691 -1.606 -0.011) 6.882 7.760 ( 6.694 -1.607 -0.008) 6.884 ======================= Grid point 366 (70/112) ======================= q-point: ( 0.17 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.423 ( 11.465 11.465 7.790) 17.988 1.465 ( 9.892 9.892 17.232) 22.195 2.323 ( 4.732 4.732 -13.114) 14.723 2.387 ( 7.713 7.713 -12.002) 16.218 2.716 ( 14.487 14.487 9.710) 22.672 2.981 ( 1.338 1.338 0.542) 1.968 3.471 ( -0.706 -0.706 -8.329) 8.389 3.896 ( 0.664 0.664 -2.022) 2.230 4.044 ( 3.211 3.211 5.907) 7.451 4.266 ( -2.965 -2.965 7.649) 8.723 4.331 ( 5.327 5.327 -2.403) 7.908 4.464 ( 1.346 1.346 -0.509) 1.971 5.224 ( -2.858 -2.858 0.490) 4.071 6.693 ( -10.547 -10.547 -0.851) 14.941 6.724 ( 10.424 10.424 -5.573) 15.760 7.209 ( 1.849 1.849 -1.513) 3.021 7.300 ( 3.799 3.799 0.089) 5.373 8.026 ( -12.513 -12.513 10.146) 20.398 ======================= Grid point 367 (71/112) ======================= q-point: ( 0.25 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.594 ( 9.927 10.849 5.198) 15.597 1.802 ( 17.934 0.291 9.945) 20.508 2.379 ( 1.404 7.374 -11.077) 13.381 2.574 ( 10.829 6.152 -10.007) 15.976 2.809 ( -1.695 -1.542 -0.579) 2.364 3.212 ( 16.269 13.611 5.386) 21.885 3.471 ( 1.275 -2.562 -1.924) 3.448 3.950 ( 3.301 0.548 -0.745) 3.428 4.026 ( -4.496 7.422 4.242) 9.659 4.146 ( -5.643 0.910 6.171) 8.411 4.469 ( 4.108 0.671 -0.329) 4.176 4.503 ( 4.438 -2.792 -0.527) 5.270 5.246 ( 4.418 -10.380 0.103) 11.282 6.469 ( -11.709 -13.528 -0.907) 17.914 6.907 ( 7.998 11.496 -7.495) 15.884 7.276 ( 4.924 1.742 -1.053) 5.328 7.356 ( 1.698 6.559 -0.520) 6.795 7.857 ( -4.532 -4.926 4.700) 8.178 ======================= Grid point 368 (72/112) ======================= q-point: ( 0.33 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 506 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.815 ( 11.382 4.574 -2.512) 12.522 2.105 ( 10.313 -1.142 1.984) 10.564 2.426 ( 4.441 4.384 -3.821) 7.318 2.743 ( 1.241 1.011 -3.424) 3.780 2.851 ( 11.922 4.456 -2.007) 12.885 3.330 ( -3.112 -1.063 -0.603) 3.343 3.674 ( 16.440 7.600 4.428) 18.645 3.808 ( -10.978 4.699 2.173) 12.137 4.009 ( -8.929 3.507 6.824) 11.772 4.117 ( 8.005 -0.405 -0.743) 8.050 4.525 ( 2.570 -2.521 -1.052) 3.751 4.595 ( 3.068 -2.582 1.015) 4.137 5.372 ( 7.584 -14.234 -0.226) 16.130 6.227 ( -12.312 -15.718 -0.798) 19.982 7.051 ( 6.483 12.783 -8.709) 16.772 7.367 ( -0.438 9.038 -1.918) 9.249 7.406 ( 7.686 0.724 -0.656) 7.748 7.815 ( -0.615 -3.105 1.893) 3.688 ======================= Grid point 369 (73/112) ======================= q-point: ( 0.42 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.019 ( 8.307 0.623 -8.436) 11.856 2.199 ( 0.204 0.946 -5.786) 5.866 2.547 ( 7.042 -2.955 3.240) 8.296 2.777 ( 1.305 -0.952 -0.308) 1.645 3.147 ( 15.981 4.156 2.353) 16.679 3.260 ( -1.010 0.220 -0.028) 1.034 3.565 ( -11.766 3.593 0.169) 12.304 3.784 ( -13.242 4.220 6.691) 15.425 4.002 ( 14.115 5.545 2.719) 15.407 4.248 ( 3.663 -0.820 -0.357) 3.771 4.566 ( 1.499 -3.108 -1.028) 3.601 4.621 ( -0.197 -2.969 1.036) 3.151 5.542 ( 9.331 -16.206 -0.391) 18.705 5.980 ( -12.127 -16.912 -0.625) 20.820 7.171 ( 5.415 13.341 -8.274) 16.606 7.336 ( -2.549 11.288 -4.060) 12.263 7.571 ( 8.251 -1.084 -0.293) 8.327 7.795 ( -2.083 -3.135 0.659) 3.822 ======================= Grid point 370 (74/112) ======================= q-point: (-0.50 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.147 ( -4.731 0.104 -8.627) 9.839 2.147 ( 4.732 0.104 -8.624) 9.837 2.706 ( -7.630 -4.158 2.660) 9.087 2.706 ( 7.630 -4.158 2.660) 9.088 3.342 ( -8.502 1.333 -0.455) 8.618 3.342 ( 8.502 1.334 -0.455) 8.618 3.487 ( -15.496 5.795 5.500) 17.435 3.487 ( 15.496 5.795 5.500) 17.435 4.219 ( -6.736 2.046 0.815) 7.087 4.219 ( 6.736 2.046 0.814) 7.087 4.598 ( -1.740 -3.462 -0.074) 3.876 4.598 ( 1.741 -3.462 -0.074) 3.876 5.747 ( -11.014 -17.069 -0.491) 20.320 5.747 ( 11.014 -17.069 -0.491) 20.320 7.268 ( -4.197 12.815 -6.441) 14.944 7.268 ( 4.197 12.815 -6.441) 14.944 7.716 ( -5.803 -2.604 0.077) 6.361 7.717 ( 5.806 -2.605 0.080) 6.364 ======================= Grid point 380 (75/112) ======================= q-point: ( 0.25 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.823 ( 7.446 7.446 -1.207) 10.599 1.862 ( 9.368 9.368 13.781) 19.116 2.510 ( 3.970 3.970 -7.722) 9.548 2.699 ( 7.362 7.362 -12.520) 16.284 2.783 ( -0.364 -0.364 -0.176) 0.544 3.346 ( -2.190 -2.190 -0.672) 3.169 3.578 ( 14.111 14.111 3.603) 20.279 3.977 ( 0.759 0.759 1.668) 1.984 4.038 ( -6.202 -6.202 6.787) 11.091 4.166 ( 2.658 2.658 7.231) 8.150 4.458 ( -1.678 -1.678 -1.802) 2.979 4.525 ( 4.078 4.078 -3.458) 6.725 5.111 ( -2.681 -2.681 0.259) 3.800 6.192 ( -13.955 -13.955 -0.781) 19.751 7.119 ( 9.470 9.470 -8.825) 16.038 7.331 ( 3.834 3.834 -0.688) 5.466 7.464 ( 4.187 4.187 -1.216) 6.044 7.785 ( -2.177 -2.177 2.425) 3.919 ======================= Grid point 381 (76/112) ======================= q-point: ( 0.33 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.928 ( 5.425 6.045 -2.540) 8.510 2.102 ( 10.895 1.360 8.030) 13.603 2.517 ( -1.909 3.562 -8.054) 9.011 2.780 ( 1.213 3.664 -1.861) 4.285 2.917 ( 12.266 1.739 -4.579) 13.207 3.272 ( -3.938 -3.877 1.720) 5.787 3.781 ( -7.264 -3.445 5.203) 9.576 3.895 ( 9.234 8.706 1.207) 12.748 4.027 ( -3.118 -0.220 2.805) 4.199 4.182 ( 1.764 5.177 5.479) 7.742 4.455 ( 1.667 -3.303 -0.702) 3.766 4.599 ( 2.594 2.311 -2.845) 4.491 5.129 ( 3.894 -9.288 0.234) 10.074 5.915 ( -13.541 -15.200 -0.492) 20.362 7.287 ( 7.270 10.486 -9.437) 15.871 7.429 ( 5.765 1.727 -0.346) 6.028 7.523 ( 1.737 6.345 -2.677) 7.102 7.759 ( -0.931 -2.438 1.147) 2.850 ======================= Grid point 382 (77/112) ======================= q-point: ( 0.42 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.044 ( 5.975 2.094 -6.635) 9.172 2.231 ( 0.451 2.054 -1.497) 2.581 2.518 ( 4.058 -0.484 -0.933) 4.192 2.776 ( -2.959 1.094 0.276) 3.167 3.156 ( 9.009 -2.149 4.401) 10.255 3.259 ( 5.261 -1.776 -2.042) 5.916 3.578 ( -8.973 -1.813 4.569) 10.231 3.845 ( -12.056 1.684 3.774) 12.745 4.121 ( 9.377 4.669 -0.787) 10.505 4.253 ( 3.020 1.430 2.380) 4.103 4.505 ( 3.049 -1.211 0.134) 3.283 4.617 ( -0.869 2.163 -1.652) 2.857 5.247 ( 7.532 -12.795 0.158) 14.848 5.654 ( -12.305 -15.341 -0.179) 19.667 7.412 ( 5.201 10.479 -8.694) 14.575 7.533 ( -0.486 7.882 -4.528) 9.103 7.552 ( 5.902 -0.394 -0.325) 5.924 7.731 ( -2.220 -3.133 0.520) 3.875 ======================= Grid point 383 (78/112) ======================= q-point: (-0.50 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.161 ( -5.496 1.491 -7.580) 9.481 2.161 ( 5.497 1.491 -7.578) 9.480 2.656 ( -7.873 -1.238 2.948) 8.498 2.656 ( 7.873 -1.238 2.948) 8.498 3.296 ( -6.016 -4.744 2.561) 8.078 3.296 ( 6.017 -4.743 2.561) 8.078 3.591 ( -11.430 3.404 2.890) 12.271 3.591 ( 11.430 3.404 2.890) 12.271 4.253 ( -3.413 0.700 0.140) 3.487 4.253 ( 3.413 0.700 0.139) 3.487 4.572 ( -3.237 1.592 -0.367) 3.626 4.572 ( 3.238 1.592 -0.366) 3.626 5.426 ( -10.259 -14.536 0.045) 17.792 5.426 ( 10.259 -14.536 0.045) 17.792 7.495 ( -3.054 9.639 -6.933) 12.260 7.495 ( 3.054 9.639 -6.933) 12.260 7.662 ( -4.592 -2.609 0.149) 5.284 7.662 ( 4.594 -2.610 0.152) 5.286 ======================= Grid point 394 (79/112) ======================= q-point: ( 0.33 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.026 ( 3.723 3.723 -5.353) 7.509 2.184 ( 6.451 6.451 11.614) 14.769 2.528 ( -2.244 -2.244 -10.538) 11.005 2.887 ( 2.865 2.865 7.118) 8.190 2.951 ( 4.995 4.995 -12.565) 14.415 3.186 ( -4.074 -4.074 3.649) 6.819 3.648 ( -7.565 -7.565 7.044) 12.809 3.991 ( -4.854 -4.854 -1.242) 6.977 4.066 ( 7.199 7.199 -0.479) 10.192 4.247 ( 1.372 1.372 7.819) 8.056 4.460 ( 4.307 4.307 0.264) 6.097 4.653 ( 2.353 2.353 -3.688) 4.967 5.015 ( -2.047 -2.047 0.638) 2.965 5.624 ( -13.622 -13.622 -0.084) 19.264 7.469 ( 7.635 7.635 -9.682) 14.503 7.475 ( 2.880 2.880 0.035) 4.073 7.620 ( 3.226 3.226 -3.687) 5.865 7.718 ( -1.688 -1.688 0.433) 2.426 ======================= Grid point 395 (80/112) ======================= q-point: ( 0.42 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.106 ( 4.695 4.085 -5.739) 8.465 2.286 ( 0.778 3.653 4.407) 5.777 2.497 ( 2.262 -2.165 -4.912) 5.825 2.815 ( -7.796 1.727 2.700) 8.430 3.112 ( 6.602 -1.972 0.373) 6.900 3.166 ( 2.970 -5.495 -2.200) 6.622 3.529 ( -2.763 -2.708 5.378) 6.625 3.821 ( -10.960 -4.583 -2.245) 12.090 4.186 ( 4.873 2.742 2.117) 5.979 4.272 ( 0.702 0.335 6.453) 6.500 4.567 ( 5.184 6.374 -0.518) 8.232 4.678 ( -0.032 3.252 -3.164) 4.537 5.040 ( 4.254 -7.607 0.702) 8.744 5.372 ( -11.363 -12.582 0.271) 16.956 7.538 ( 3.313 0.308 0.011) 3.327 7.595 ( 4.824 6.821 -8.553) 11.956 7.645 ( -0.829 0.644 -2.216) 2.452 7.694 ( -0.714 1.833 -3.077) 3.652 ======================= Grid point 396 (81/112) ======================= q-point: (-0.50 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.213 ( -5.634 3.766 -4.983) 8.412 2.214 ( 5.635 3.765 -4.981) 8.410 2.633 ( -9.178 -1.757 3.131) 9.855 2.633 ( 9.179 -1.756 3.131) 9.856 3.194 ( -2.244 -4.455 0.705) 5.038 3.194 ( 2.245 -4.455 0.705) 5.038 3.601 ( -9.342 -2.351 -0.208) 9.636 3.601 ( 9.342 -2.351 -0.208) 9.636 4.258 ( -2.162 0.517 4.473) 4.995 4.258 ( 2.162 0.517 4.473) 4.995 4.649 ( -2.813 5.097 -2.042) 6.170 4.649 ( 2.813 5.097 -2.042) 6.169 5.172 ( -8.509 -10.716 0.537) 13.694 5.172 ( 8.509 -10.716 0.537) 13.694 7.601 ( -2.831 -1.326 -0.241) 3.135 7.601 ( 2.832 -1.323 -0.241) 3.135 7.668 ( -2.224 5.583 -6.827) 9.096 7.668 ( 2.225 5.580 -6.825) 9.092 ======================= Grid point 408 (82/112) ======================= q-point: ( 0.42 0.42 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.203 ( 5.366 5.366 -4.309) 8.726 2.372 ( 2.946 2.946 10.672) 11.456 2.441 ( -0.956 -0.956 -8.237) 8.347 2.757 ( -8.141 -8.141 5.947) 12.958 3.099 ( 2.416 2.416 -12.148) 12.620 3.133 ( 0.749 0.749 0.923) 1.405 3.483 ( -1.188 -1.188 4.914) 5.193 3.679 ( -8.579 -8.579 -3.558) 12.644 4.241 ( 2.529 2.529 5.519) 6.576 4.282 ( 0.497 0.497 8.170) 8.201 4.695 ( 5.100 5.100 -1.981) 7.480 4.731 ( 1.834 1.834 -3.190) 4.112 4.948 ( -1.229 -1.229 0.978) 1.994 5.152 ( -9.380 -9.380 0.537) 13.276 7.547 ( 0.815 0.815 0.566) 1.284 7.608 ( -2.099 -2.099 0.505) 3.011 7.709 ( 4.069 4.069 -8.657) 10.395 7.751 ( 1.962 1.962 -6.665) 7.219 ======================= Grid point 409 (83/112) ======================= q-point: (-0.50 0.42 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.311 ( -5.190 5.835 -0.906) 7.862 2.311 ( 5.190 5.835 -0.904) 7.861 2.565 ( -9.421 -5.114 3.361) 11.234 2.565 ( 9.423 -5.114 3.361) 11.235 3.144 ( -0.601 -0.505 -6.608) 6.654 3.144 ( 0.601 -0.504 -6.608) 6.654 3.523 ( -5.652 -4.443 0.792) 7.233 3.523 ( 5.652 -4.443 0.792) 7.233 4.279 ( -1.035 1.176 7.497) 7.659 4.279 ( 1.035 1.176 7.497) 7.659 4.747 ( -0.421 4.282 -2.731) 5.096 4.747 ( 0.421 4.282 -2.731) 5.096 4.998 ( -5.682 -6.540 0.770) 8.698 4.998 ( 5.682 -6.540 0.770) 8.698 7.571 ( -1.560 -1.153 0.660) 2.049 7.571 ( 1.562 -1.154 0.662) 2.052 7.760 ( -1.010 3.142 -7.845) 8.511 7.760 ( 1.010 3.142 -7.845) 8.511 ======================= Grid point 428 (84/112) ======================= q-point: (-0.50 -0.50 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.429 ( -0.007 -0.007 10.443) 10.443 2.429 ( -0.000 -0.000 10.443) 10.443 2.452 ( -0.001 -0.001 -5.972) 5.972 2.452 ( 0.010 0.010 -5.971) 5.971 3.147 ( 0.000 0.000 -11.980) 11.980 3.147 ( 0.000 0.000 -11.980) 11.980 3.469 ( 0.000 0.000 3.593) 3.593 3.469 ( 0.000 0.000 3.593) 3.593 4.292 ( 0.000 0.000 8.311) 8.311 4.292 ( 0.000 0.000 8.311) 8.311 4.801 ( -0.000 -0.000 -3.142) 3.142 4.801 ( 0.000 0.000 -3.142) 3.142 4.922 ( -0.000 -0.000 1.107) 1.107 4.922 ( 0.000 0.000 1.107) 1.107 7.559 ( 0.000 0.000 0.771) 0.771 7.559 ( 0.001 0.001 0.772) 0.772 7.792 ( 0.000 0.000 -7.980) 7.980 7.792 ( 0.000 0.000 -7.980) 7.980 ======================= Grid point 507 (85/112) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.367 ( 0.000 0.000 17.938) 17.938 1.367 ( 0.000 0.000 17.938) 17.938 1.762 ( -0.000 0.000 -14.228) 14.228 1.762 ( 0.000 -0.000 -14.228) 14.228 2.094 ( -0.000 -0.000 31.322) 31.322 2.685 ( 0.000 0.000 -26.166) 26.166 3.913 ( 0.000 0.000 1.298) 1.298 3.913 ( 0.000 0.000 1.298) 1.298 3.976 ( 0.000 0.000 -1.378) 1.378 4.057 ( -0.000 0.000 0.115) 0.115 4.057 ( 0.000 0.000 0.115) 0.115 5.018 ( -0.000 -0.000 2.623) 2.623 5.394 ( 0.000 0.000 0.730) 0.730 5.394 ( 0.000 0.000 0.730) 0.730 7.123 ( -0.000 0.000 -0.009) 0.009 7.123 ( 0.000 0.000 -0.009) 0.009 7.159 ( 0.000 0.000 -1.130) 1.130 10.813 ( -0.000 -0.000 0.821) 0.821 ======================= Grid point 508 (86/112) ======================= q-point: ( 0.08 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.373 ( -0.008 0.000 21.927) 21.927 1.459 ( 8.952 0.000 16.676) 18.927 1.757 ( 1.954 0.000 -17.217) 17.327 1.820 ( 5.728 0.000 -13.601) 14.758 2.289 ( 15.658 0.000 25.757) 30.143 2.760 ( 7.766 0.000 -22.422) 23.728 3.654 ( -17.925 0.000 -0.345) 17.928 3.922 ( 0.682 0.000 1.625) 1.762 3.939 ( 1.152 0.000 -0.918) 1.474 4.034 ( -2.247 0.000 -0.322) 2.270 4.303 ( 12.446 0.000 0.755) 12.469 4.586 ( -18.411 0.000 2.190) 18.541 5.420 ( 2.664 0.000 0.702) 2.755 5.912 ( 26.238 0.000 -0.482) 26.242 7.097 ( -2.594 0.000 -0.033) 2.595 7.119 ( -0.465 0.000 -0.033) 0.467 7.154 ( -0.281 0.000 -1.056) 1.092 9.973 ( -66.061 0.000 8.426) 66.597 ======================= Grid point 509 (87/112) ======================= q-point: ( 0.17 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.388 ( 2.484 0.000 18.782) 18.945 1.708 ( 15.324 0.000 13.788) 20.614 1.819 ( 3.111 0.000 -19.256) 19.506 1.985 ( 10.562 0.000 -11.927) 15.931 2.650 ( 19.350 0.000 18.660) 26.882 2.968 ( 10.208 0.000 -9.531) 13.966 3.350 ( -9.290 0.000 -5.679) 10.889 3.920 ( -2.036 0.000 3.225) 3.814 3.956 ( 0.779 0.000 -1.153) 1.391 3.974 ( -2.904 0.000 -2.211) 3.650 4.411 ( -0.739 0.000 1.195) 1.405 4.531 ( 10.252 0.000 1.728) 10.396 5.502 ( 5.561 0.000 0.607) 5.594 6.284 ( 11.729 0.000 -1.747) 11.859 7.020 ( -5.052 0.000 -0.086) 5.052 7.101 ( -1.519 0.000 -0.138) 1.525 7.162 ( 1.563 0.000 -0.850) 1.779 8.775 ( -46.484 0.000 7.772) 47.129 ======================= Grid point 510 (88/112) ======================= q-point: ( 0.25 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.487 ( 7.261 0.000 8.104) 10.881 1.885 ( 4.065 0.000 -13.307) 13.914 2.052 ( 18.306 0.000 10.069) 20.892 2.237 ( 14.412 0.000 -9.179) 17.087 2.892 ( -1.604 0.000 1.838) 2.439 3.139 ( 14.318 0.000 11.963) 18.658 3.413 ( 11.799 0.000 -9.655) 15.246 3.816 ( -7.498 0.000 1.641) 7.676 3.925 ( -3.205 0.000 -1.018) 3.363 3.996 ( 3.830 0.000 -1.492) 4.111 4.469 ( 4.894 0.000 0.346) 4.906 4.706 ( 6.854 0.000 2.576) 7.322 5.644 ( 8.478 0.000 0.454) 8.490 6.437 ( 4.798 0.000 -3.074) 5.699 6.896 ( -7.272 0.000 -0.128) 7.273 7.053 ( -3.311 0.000 -0.435) 3.339 7.231 ( 5.543 0.000 -0.610) 5.576 8.147 ( -18.092 0.000 3.666) 18.460 ======================= Grid point 511 (89/112) ======================= q-point: ( 0.33 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.662 ( 9.606 0.000 -1.498) 9.722 2.001 ( 7.218 0.000 -5.549) 9.104 2.418 ( 17.708 0.000 4.400) 18.246 2.561 ( 17.655 0.000 -4.070) 18.118 2.809 ( -3.479 0.000 0.081) 3.480 3.344 ( 2.208 0.000 3.399) 4.053 3.635 ( -10.321 0.000 0.514) 10.334 3.705 ( 17.012 0.000 2.111) 17.142 3.821 ( -7.454 0.000 -0.326) 7.461 4.124 ( 8.450 0.000 -2.435) 8.794 4.567 ( 4.263 0.000 -0.199) 4.268 4.793 ( 1.648 0.000 2.775) 3.227 5.838 ( 10.728 0.000 0.287) 10.732 6.513 ( 3.423 0.000 -3.979) 5.249 6.730 ( -9.191 0.000 -0.126) 9.192 6.966 ( -5.380 0.000 -1.024) 5.477 7.385 ( 9.459 0.000 -0.419) 9.469 7.946 ( -4.433 0.000 1.380) 4.643 ======================= Grid point 512 (90/112) ======================= q-point: ( 0.42 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.859 ( 9.865 0.000 -3.972) 10.634 2.110 ( 1.516 0.000 -2.771) 3.159 2.756 ( 15.908 0.000 0.316) 15.911 2.818 ( 5.658 0.000 0.493) 5.679 2.919 ( 16.736 0.000 -0.161) 16.737 3.256 ( -9.357 0.000 0.715) 9.384 3.412 ( -11.100 0.000 -0.272) 11.103 3.625 ( -11.904 0.000 0.016) 11.904 4.038 ( 14.848 0.000 4.174) 15.424 4.277 ( 4.960 0.000 -1.520) 5.188 4.634 ( 2.842 0.000 -0.364) 2.865 4.779 ( -2.633 0.000 2.043) 3.333 6.066 ( 11.791 0.000 0.141) 11.792 6.530 ( -10.723 0.000 -0.072) 10.723 6.593 ( 4.735 0.000 -3.949) 6.166 6.842 ( -6.751 0.000 -1.952) 7.028 7.591 ( 10.435 0.000 -0.240) 10.438 7.883 ( -3.376 0.000 0.409) 3.401 ======================= Grid point 513 (91/112) ======================= q-point: (-0.50 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.040 ( -4.998 0.000 -3.099) 5.881 2.040 ( 4.999 0.000 -3.096) 5.880 3.021 ( -12.682 0.000 0.536) 12.693 3.021 ( 12.683 0.000 0.535) 12.694 3.037 ( -9.877 0.000 -0.108) 9.878 3.037 ( 9.877 0.000 -0.108) 9.878 3.368 ( -11.278 0.000 -0.050) 11.278 3.368 ( 11.278 0.000 -0.050) 11.278 4.263 ( -6.678 0.000 1.709) 6.893 4.263 ( 6.678 0.000 1.709) 6.893 4.705 ( -4.209 0.000 0.366) 4.225 4.705 ( 4.209 0.000 0.366) 4.225 6.304 ( -11.687 0.000 0.021) 11.687 6.304 ( 11.687 0.000 0.021) 11.687 6.706 ( -6.458 0.000 -3.084) 7.157 6.706 ( 6.458 0.000 -3.084) 7.157 7.776 ( -7.490 0.000 -0.013) 7.490 7.777 ( 7.494 0.000 -0.007) 7.494 ======================= Grid point 521 (92/112) ======================= q-point: ( 0.08 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.425 ( 2.376 2.376 20.367) 20.643 1.494 ( 5.937 5.937 17.750) 19.636 1.809 ( 4.633 4.633 -17.431) 18.622 1.865 ( 4.939 4.939 -14.473) 16.070 2.426 ( 12.244 12.244 22.256) 28.199 2.826 ( 6.592 6.592 -17.960) 20.235 3.483 ( -12.451 -12.451 -1.987) 17.720 3.893 ( -1.518 -1.518 -0.940) 2.343 3.988 ( 3.417 3.417 2.144) 5.286 4.119 ( 2.986 2.986 -0.736) 4.286 4.330 ( 4.346 4.346 0.990) 6.225 4.498 ( -6.075 -6.075 1.701) 8.758 5.345 ( -2.289 -2.289 0.541) 3.282 6.164 ( 16.694 16.694 -0.825) 23.623 7.011 ( -5.596 -5.596 -0.153) 7.915 7.151 ( -0.068 -0.068 -0.992) 0.996 7.175 ( 2.427 2.427 0.047) 3.432 9.423 ( -45.103 -45.103 9.475) 64.485 ======================= Grid point 522 (93/112) ======================= q-point: ( 0.17 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.455 ( 2.423 6.259 15.857) 17.219 1.708 ( 13.147 1.137 12.826) 18.403 1.905 ( 5.017 7.218 -14.343) 16.822 2.025 ( 10.679 3.744 -13.171) 17.365 2.724 ( 15.513 6.458 13.666) 21.659 2.988 ( 7.117 2.071 -2.729) 7.899 3.293 ( -2.764 -3.207 -8.418) 9.423 3.879 ( 0.316 -2.342 -1.030) 2.578 4.029 ( -1.268 6.990 4.116) 8.210 4.098 ( -2.500 8.595 -2.858) 9.397 4.426 ( 0.060 1.156 1.367) 1.791 4.485 ( 8.804 -4.297 1.264) 9.878 5.369 ( 4.115 -9.511 0.360) 10.369 6.433 ( 9.668 11.280 -1.745) 14.958 6.881 ( -7.326 -9.192 -0.266) 11.758 7.164 ( 1.792 0.369 -0.800) 1.997 7.206 ( 0.604 5.758 0.011) 5.789 8.559 ( -35.246 -18.659 6.715) 40.441 ======================= Grid point 523 (94/112) ======================= q-point: ( 0.25 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.543 ( 6.262 5.360 7.136) 10.903 1.908 ( 5.705 2.741 -6.669) 9.194 2.099 ( 15.333 4.104 5.658) 16.851 2.283 ( 14.849 4.169 -9.571) 18.151 2.855 ( -2.630 -3.120 0.452) 4.105 3.185 ( 13.906 4.613 10.059) 17.772 3.415 ( 11.199 0.561 -6.931) 13.182 3.909 ( -6.918 7.660 1.565) 10.439 3.916 ( 1.354 0.196 -1.292) 1.882 4.067 ( -1.631 6.145 -0.858) 6.416 4.473 ( 3.912 0.315 0.358) 3.941 4.650 ( 6.764 -5.534 2.208) 9.014 5.490 ( 7.600 -12.332 0.133) 14.486 6.574 ( 5.209 10.897 -2.950) 12.433 6.717 ( -8.990 -12.250 -0.347) 15.198 7.196 ( -1.659 8.581 -0.221) 8.743 7.236 ( 5.538 0.590 -0.587) 5.600 8.072 ( -14.263 -6.644 3.154) 16.048 ======================= Grid point 524 (95/112) ======================= q-point: ( 0.33 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.695 ( 8.479 3.222 -1.136) 9.142 2.019 ( 5.861 2.194 -4.490) 7.702 2.427 ( 16.054 0.583 4.026) 16.561 2.604 ( 15.207 3.246 -4.103) 16.081 2.802 ( 0.620 0.028 -0.011) 0.621 3.336 ( -0.020 -0.463 1.405) 1.480 3.683 ( 1.749 2.747 1.756) 3.700 3.727 ( 3.650 4.258 2.668) 6.210 3.910 ( -5.965 7.684 -0.458) 9.738 4.112 ( 7.530 -1.089 -2.088) 7.889 4.554 ( 3.582 -1.280 -0.143) 3.806 4.740 ( 2.067 -5.025 2.361) 5.924 5.663 ( 9.404 -14.089 -0.093) 16.939 6.522 ( -10.363 -14.586 -0.376) 17.896 6.669 ( 4.716 12.248 -3.720) 13.642 7.137 ( -4.109 10.970 -0.784) 11.741 7.386 ( 9.127 0.209 -0.386) 9.138 7.914 ( -3.490 -2.946 1.212) 4.725 ======================= Grid point 525 (96/112) ======================= q-point: ( 0.42 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.871 ( 8.848 1.160 -3.817) 9.706 2.102 ( 0.816 -0.446 -2.695) 2.851 2.706 ( 9.739 -3.995 3.575) 11.117 2.769 ( 8.105 -2.093 -2.836) 8.838 3.044 ( 17.984 8.148 0.559) 19.752 3.250 ( -6.465 0.130 0.297) 6.473 3.461 ( -12.146 4.380 -0.358) 12.916 3.713 ( -12.392 7.562 0.736) 14.535 4.035 ( 14.133 -0.077 3.573) 14.578 4.260 ( 4.934 -1.567 -1.356) 5.351 4.610 ( 2.405 -2.233 -0.314) 3.297 4.737 ( -2.081 -3.965 1.747) 4.807 5.862 ( 10.426 -15.690 -0.285) 18.840 6.305 ( -11.167 -16.057 -0.388) 19.562 6.775 ( 5.922 13.609 -3.569) 15.264 7.034 ( -6.044 12.838 -1.653) 14.285 7.584 ( 9.939 -0.672 -0.211) 9.964 7.861 ( -3.114 -2.115 0.373) 3.783 ======================= Grid point 526 (97/112) ======================= q-point: (-0.50 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.034 ( -4.774 -0.480 -3.211) 5.773 2.034 ( 4.774 -0.481 -3.208) 5.772 2.857 ( -4.293 -7.025 0.878) 8.280 2.857 ( 4.294 -7.025 0.878) 8.280 3.217 ( -5.874 7.965 -0.443) 9.907 3.217 ( 5.874 7.966 -0.443) 9.907 3.424 ( -15.343 5.535 0.603) 16.322 3.424 ( 15.343 5.535 0.603) 16.322 4.249 ( -6.274 -1.210 1.341) 6.529 4.249 ( 6.274 -1.210 1.341) 6.529 4.672 ( -3.757 -3.000 0.340) 4.820 4.672 ( 3.757 -3.000 0.341) 4.820 6.079 ( -11.133 -16.468 -0.377) 19.881 6.079 ( 11.133 -16.468 -0.377) 19.881 6.903 ( -6.714 13.860 -2.705) 15.637 6.903 ( 6.714 13.860 -2.705) 15.637 7.760 ( -7.112 -1.566 -0.001) 7.282 7.760 ( 7.116 -1.566 0.004) 7.286 ======================= Grid point 535 (98/112) ======================= q-point: ( 0.17 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.589 ( 5.558 5.558 7.867) 11.121 1.797 ( 8.602 8.602 16.894) 20.819 2.076 ( 8.251 8.251 -10.299) 15.563 2.127 ( 7.609 7.609 -14.831) 18.323 2.824 ( 0.992 0.992 1.698) 2.202 3.088 ( 9.583 9.583 9.336) 16.456 3.305 ( 4.742 4.742 -9.012) 11.233 3.859 ( 0.688 0.688 -1.295) 1.620 4.149 ( 4.128 4.128 4.386) 7.301 4.277 ( 4.494 4.494 -2.920) 6.994 4.366 ( -2.590 -2.590 2.677) 4.536 4.458 ( 0.808 0.808 -0.123) 1.150 5.231 ( -3.084 -3.084 0.196) 4.365 6.644 ( 9.044 9.044 -2.355) 13.005 6.681 ( -10.662 -10.662 -0.379) 15.083 7.187 ( 2.149 2.149 -0.670) 3.112 7.301 ( 3.614 3.614 0.018) 5.111 8.171 ( -17.120 -17.120 4.229) 24.578 ======================= Grid point 536 (99/112) ======================= q-point: ( 0.25 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.681 ( 4.434 7.516 3.380) 9.358 1.997 ( 8.592 5.982 7.811) 13.062 2.214 ( 8.431 7.763 -3.762) 12.062 2.373 ( 14.986 3.905 -9.930) 18.397 2.794 ( -2.046 -2.434 -0.571) 3.230 3.300 ( 7.066 5.265 2.748) 9.230 3.462 ( 11.874 5.292 0.492) 13.009 3.922 ( 5.795 1.578 -1.382) 6.163 4.095 ( -10.751 8.604 2.334) 13.966 4.205 ( -2.881 6.509 0.742) 7.156 4.473 ( 1.886 -0.704 0.337) 2.041 4.502 ( 7.288 -7.992 0.215) 10.818 5.248 ( 4.118 -10.300 0.030) 11.093 6.456 ( -11.684 -13.522 -0.406) 17.875 6.797 ( 6.590 10.538 -3.320) 12.864 7.260 ( 5.267 1.963 -0.469) 5.640 7.348 ( 0.959 6.322 -0.254) 6.399 7.926 ( -7.390 -6.859 2.048) 10.289 ======================= Grid point 537 (100/112) ======================= q-point: ( 0.33 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 506 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.782 ( 5.615 5.058 -0.874) 7.607 2.102 ( 2.625 6.118 -1.261) 6.776 2.435 ( 12.054 0.359 3.390) 12.527 2.639 ( 7.134 -0.066 -5.455) 8.981 2.842 ( 11.389 3.668 0.049) 11.965 3.328 ( -2.462 -0.533 0.141) 2.522 3.747 ( 11.493 4.538 2.332) 12.575 3.846 ( -9.501 5.413 1.599) 11.051 4.087 ( 8.793 1.641 -1.702) 9.105 4.091 ( -8.585 6.803 1.961) 11.128 4.516 ( 2.249 -2.420 -0.042) 3.304 4.615 ( 3.534 -6.318 0.771) 7.280 5.368 ( 7.397 -14.008 -0.125) 15.842 6.215 ( -12.198 -15.569 -0.362) 19.781 6.922 ( 6.155 12.215 -3.900) 14.224 7.339 ( -1.822 8.752 -0.861) 8.981 7.396 ( 8.022 0.859 -0.297) 8.074 7.843 ( -1.943 -3.732 0.846) 4.291 ======================= Grid point 538 (101/112) ======================= q-point: ( 0.42 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.904 ( 6.400 2.017 -3.215) 7.441 2.111 ( -1.982 1.619 -2.702) 3.721 2.637 ( 7.402 -2.684 5.469) 9.586 2.733 ( 4.805 -1.253 -4.071) 6.421 3.182 ( 18.657 4.698 1.080) 19.269 3.264 ( -2.112 0.645 0.200) 2.218 3.559 ( -12.710 4.462 -0.406) 13.477 3.869 ( -13.368 6.310 2.163) 14.940 4.048 ( 12.107 1.721 1.560) 12.328 4.235 ( 4.573 -0.023 -0.731) 4.631 4.555 ( 1.811 -2.900 -0.193) 3.424 4.643 ( -0.638 -4.590 0.843) 4.710 5.536 ( 9.243 -15.867 -0.214) 18.364 5.971 ( -12.018 -16.630 -0.296) 20.520 7.048 ( 6.355 12.937 -3.696) 14.880 7.276 ( -4.279 10.872 -1.801) 11.822 7.567 ( 8.507 -0.923 -0.130) 8.557 7.805 ( -2.670 -3.242 0.303) 4.211 ======================= Grid point 539 (102/112) ======================= q-point: (-0.50 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.029 ( -4.559 0.184 -3.348) 5.659 2.029 ( 4.560 0.184 -3.345) 5.658 2.754 ( -3.622 -3.268 1.652) 5.150 2.754 ( 3.622 -3.268 1.652) 5.150 3.319 ( -7.720 2.064 -1.011) 8.055 3.319 ( 7.721 2.064 -1.011) 8.056 3.563 ( -16.514 6.816 2.023) 17.979 3.563 ( 16.514 6.816 2.023) 17.979 4.229 ( -5.240 -0.226 0.213) 5.250 4.229 ( 5.241 -0.226 0.213) 5.250 4.603 ( -2.788 -3.292 0.323) 4.327 4.603 ( 2.788 -3.293 0.323) 4.327 5.739 ( -10.948 -16.706 -0.252) 19.975 5.739 ( 10.948 -16.706 -0.252) 19.975 7.173 ( -5.870 12.403 -2.860) 14.017 7.173 ( 5.870 12.403 -2.860) 14.017 7.718 ( -6.120 -2.516 0.038) 6.617 7.718 ( 6.124 -2.517 0.044) 6.621 ======================= Grid point 549 (103/112) ======================= q-point: ( 0.25 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.807 ( 4.639 4.639 -0.412) 6.574 2.144 ( 8.223 8.223 15.364) 19.269 2.397 ( 4.865 4.865 -3.429) 7.687 2.437 ( 7.400 7.400 -14.743) 18.080 2.780 ( 1.864 1.864 -0.117) 2.639 3.346 ( -0.471 -0.471 0.180) 0.689 3.643 ( 11.473 11.473 2.328) 16.392 3.988 ( 4.584 4.584 0.038) 6.483 4.118 ( -9.020 -9.020 1.633) 12.860 4.295 ( 2.963 2.963 5.595) 6.990 4.441 ( -1.811 -1.811 -0.110) 2.563 4.449 ( 3.815 3.815 -4.092) 6.771 5.114 ( -2.610 -2.610 0.111) 3.693 6.180 ( -13.787 -13.787 -0.348) 19.501 6.988 ( 8.589 8.589 -3.944) 12.771 7.320 ( 4.124 4.124 -0.310) 5.840 7.446 ( 3.395 3.395 -0.560) 4.834 7.821 ( -3.454 -3.454 1.076) 5.002 ======================= Grid point 550 (104/112) ======================= q-point: ( 0.33 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.880 ( 3.187 4.355 -1.526) 5.608 2.252 ( -0.328 8.295 4.502) 9.444 2.444 ( 5.709 0.033 2.487) 6.227 2.631 ( 7.356 0.481 -10.009) 12.431 2.916 ( 12.265 3.470 1.158) 12.799 3.304 ( -3.110 -2.126 1.112) 3.927 3.834 ( -6.133 -0.344 1.101) 6.241 3.911 ( 4.345 4.281 0.386) 6.112 4.064 ( -0.581 -1.590 0.853) 1.896 4.273 ( -2.021 8.269 3.152) 9.077 4.459 ( 2.728 -2.715 0.955) 3.965 4.542 ( 3.953 -0.298 -2.645) 4.765 5.133 ( 3.842 -8.887 0.112) 9.683 5.907 ( -13.303 -14.912 -0.220) 19.985 7.147 ( 7.286 10.055 -4.242) 13.122 7.424 ( 5.995 1.972 -0.144) 6.312 7.483 ( 0.405 5.613 -1.207) 5.755 7.776 ( -1.565 -2.886 0.518) 3.324 ======================= Grid point 551 (105/112) ======================= q-point: ( 0.42 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.952 ( 4.228 2.889 -2.560) 5.724 2.171 ( -5.802 4.249 -2.618) 7.654 2.597 ( 7.690 -1.330 6.927) 10.434 2.729 ( 2.603 0.965 -5.189) 5.885 3.207 ( 13.991 -2.379 1.127) 14.237 3.254 ( -0.806 -2.061 0.696) 2.320 3.604 ( -9.360 -0.361 -0.273) 9.371 3.912 ( -12.082 -2.112 2.194) 12.460 4.111 ( 9.360 4.454 -0.273) 10.370 4.291 ( 1.129 5.166 1.254) 5.435 4.513 ( 2.739 -0.505 0.519) 2.833 4.588 ( 0.522 -0.421 -1.125) 1.309 5.249 ( 7.466 -12.323 0.075) 14.408 5.651 ( -12.100 -14.976 -0.084) 19.253 7.282 ( 6.190 10.276 -3.930) 12.624 7.463 ( -2.367 7.656 -2.115) 8.288 7.551 ( 6.324 -0.597 -0.020) 6.352 7.739 ( -2.535 -3.240 0.250) 4.121 ======================= Grid point 552 (106/112) ======================= q-point: (-0.50 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.052 ( -4.876 2.405 -3.185) 6.301 2.052 ( 4.877 2.404 -3.182) 6.300 2.718 ( -3.768 -0.563 2.380) 4.492 2.718 ( 3.768 -0.563 2.380) 4.492 3.296 ( -4.034 -4.350 -0.963) 6.011 3.297 ( 4.035 -4.350 -0.963) 6.011 3.646 ( -12.687 0.924 1.865) 12.857 3.646 ( 12.687 0.924 1.865) 12.857 4.257 ( -4.757 2.961 0.151) 5.605 4.257 ( 4.757 2.960 0.151) 5.605 4.567 ( -2.253 0.251 -0.097) 2.269 4.567 ( 2.253 0.251 -0.096) 2.269 5.427 ( -10.135 -14.107 0.016) 17.371 5.427 ( 10.135 -14.107 0.016) 17.371 7.392 ( -4.624 9.340 -3.122) 10.879 7.392 ( 4.624 9.340 -3.122) 10.880 7.665 ( -4.805 -2.592 0.099) 5.460 7.665 ( 4.808 -2.593 0.104) 5.464 ======================= Grid point 563 (107/112) ======================= q-point: ( 0.33 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.953 ( 3.206 3.206 -2.013) 4.960 2.387 ( -2.490 -2.490 -3.909) 5.261 2.429 ( 5.713 5.713 13.634) 15.848 2.696 ( 5.353 5.353 -13.837) 15.773 2.990 ( 4.250 4.250 3.014) 6.724 3.245 ( -3.440 -3.440 2.005) 5.263 3.705 ( -8.915 -8.915 0.273) 12.611 3.990 ( -6.441 -6.441 0.556) 9.126 4.060 ( 8.260 8.260 -0.174) 11.683 4.380 ( 1.346 1.346 5.283) 5.615 4.466 ( 4.486 4.486 0.274) 6.350 4.575 ( 2.559 2.559 -3.717) 5.187 5.024 ( -1.892 -1.892 0.280) 2.691 5.623 ( -13.327 -13.327 -0.037) 18.847 7.326 ( 7.814 7.814 -4.339) 11.872 7.475 ( 3.118 3.118 0.013) 4.410 7.564 ( 2.390 2.390 -1.747) 3.804 7.726 ( -2.193 -2.193 0.298) 3.116 ======================= Grid point 564 (108/112) ======================= q-point: ( 0.42 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.025 ( 4.284 4.508 -2.323) 6.639 2.268 ( -6.973 4.813 -2.599) 8.862 2.580 ( 7.540 -0.413 9.469) 12.111 2.773 ( 0.733 3.388 -7.348) 8.125 3.090 ( 4.990 -8.924 1.085) 10.282 3.187 ( -1.787 -4.092 0.445) 4.487 3.563 ( -3.468 -2.867 -0.467) 4.524 3.812 ( -10.384 -7.060 0.569) 12.569 4.217 ( 6.996 5.701 0.925) 9.072 4.381 ( -1.049 2.922 4.020) 5.079 4.560 ( 3.852 4.854 -0.154) 6.198 4.615 ( 1.064 2.544 -2.725) 3.877 5.050 ( 4.208 -7.319 0.311) 8.448 5.376 ( -11.138 -12.303 0.121) 16.596 7.460 ( 5.478 7.406 -3.958) 10.026 7.545 ( 3.754 0.132 0.081) 3.757 7.581 ( -0.527 4.021 -2.386) 4.705 7.680 ( -2.544 -2.393 0.089) 3.493 ======================= Grid point 565 (109/112) ======================= q-point: (-0.50 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.131 ( -5.172 5.491 -2.632) 7.989 2.131 ( 5.173 5.490 -2.630) 7.989 2.717 ( -5.570 -0.023 3.695) 6.684 2.717 ( 5.570 -0.022 3.694) 6.684 3.158 ( -2.033 -8.760 -2.573) 9.354 3.158 ( 2.034 -8.760 -2.574) 9.354 3.614 ( -7.933 -3.248 0.781) 8.608 3.614 ( 7.933 -3.248 0.782) 8.608 4.330 ( -4.135 3.827 2.410) 6.128 4.330 ( 4.136 3.827 2.410) 6.128 4.613 ( -1.369 3.777 -1.358) 4.240 4.613 ( 1.369 3.777 -1.358) 4.240 5.180 ( -8.340 -10.442 0.240) 13.366 5.180 ( 8.340 -10.442 0.240) 13.366 7.545 ( -3.039 5.746 -3.112) 7.206 7.545 ( 3.039 5.749 -3.113) 7.209 7.620 ( -3.458 -1.628 -0.040) 3.823 7.620 ( 3.461 -1.632 -0.035) 3.826 ======================= Grid point 577 (110/112) ======================= q-point: ( 0.42 0.42 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.136 ( 6.409 6.409 -2.103) 9.304 2.328 ( 0.160 0.160 -3.215) 3.223 2.595 ( 2.594 2.594 12.050) 12.596 2.860 ( 2.742 2.742 -12.407) 12.999 2.888 ( -7.737 -7.737 6.391) 12.672 3.097 ( -4.931 -4.931 -3.835) 7.959 3.521 ( -0.754 -0.754 0.175) 1.081 3.661 ( -7.264 -7.264 0.538) 10.286 4.324 ( 4.696 4.696 2.648) 7.150 4.413 ( 0.426 0.426 4.654) 4.693 4.660 ( 3.915 3.915 -1.275) 5.681 4.667 ( 2.232 2.232 -2.780) 4.206 4.963 ( -1.138 -1.138 0.423) 1.665 5.160 ( -9.238 -9.238 0.248) 13.067 7.555 ( 0.958 0.958 0.249) 1.378 7.581 ( 4.520 4.520 -3.810) 7.441 7.610 ( -1.063 -1.063 -0.581) 1.612 7.659 ( 0.157 0.157 -2.210) 2.222 ======================= Grid point 578 (111/112) ======================= q-point: (-0.50 0.42 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.265 ( -3.892 7.299 -2.046) 8.521 2.265 ( 3.892 7.299 -2.043) 8.520 2.697 ( -7.428 -2.458 7.726) 10.996 2.697 ( 7.429 -2.457 7.725) 10.996 2.986 ( -6.045 -7.040 -8.058) 12.289 2.986 ( 6.045 -7.038 -8.059) 12.289 3.547 ( -3.592 -2.802 0.977) 4.659 3.547 ( 3.592 -2.802 0.978) 4.660 4.396 ( -2.257 2.457 3.932) 5.157 4.396 ( 2.257 2.457 3.932) 5.157 4.695 ( -0.239 3.851 -2.129) 4.407 4.695 ( 0.239 3.851 -2.129) 4.407 5.010 ( -5.432 -6.382 0.359) 8.388 5.010 ( 5.432 -6.382 0.359) 8.388 7.580 ( -1.475 -0.811 0.185) 1.693 7.580 ( 1.477 -0.811 0.187) 1.695 7.645 ( -1.849 2.760 -3.387) 4.744 7.646 ( 1.849 2.759 -3.386) 4.743 ======================= Grid point 597 (112/112) ======================= q-point: (-0.50 -0.50 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.365 ( 0.000 0.000 -2.596) 2.596 2.365 ( -0.000 -0.000 -2.593) 2.593 2.645 ( 0.000 0.000 11.382) 11.382 2.645 ( 0.001 0.001 11.382) 11.382 2.915 ( 0.000 0.000 -11.732) 11.732 2.915 ( -0.000 -0.000 -11.731) 11.731 3.517 ( 0.000 0.000 1.344) 1.344 3.517 ( 0.000 0.000 1.344) 1.344 4.421 ( 0.000 0.000 4.319) 4.319 4.421 ( 0.000 0.000 4.319) 4.319 4.741 ( -0.000 -0.000 -2.390) 2.390 4.741 ( 0.000 0.000 -2.390) 2.390 4.938 ( -0.000 -0.000 0.491) 0.491 4.938 ( 0.000 0.000 0.491) 0.491 7.570 ( 0.000 0.000 0.338) 0.338 7.571 ( 0.002 0.002 0.341) 0.341 7.674 ( -0.000 -0.000 -3.550) 3.550 7.674 ( 0.000 0.000 -3.550) 3.550 =================== 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 3/18144 10.0 459.964 459.964 580.648 0.000 0.000 0.000 3/18144 20.0 143.041 143.041 142.491 0.000 -0.000 0.000 3/18144 30.0 62.030 62.030 55.673 0.000 -0.000 0.000 3/18144 40.0 37.154 37.154 31.258 0.000 -0.000 0.000 3/18144 50.0 26.016 26.016 20.833 0.000 -0.000 0.000 3/18144 60.0 19.879 19.879 15.303 0.000 -0.000 0.000 3/18144 70.0 16.059 16.059 11.979 0.000 -0.000 0.000 3/18144 80.0 13.479 13.479 9.805 0.000 -0.000 0.000 3/18144 90.0 11.630 11.630 8.290 0.000 -0.000 0.000 3/18144 100.0 10.243 10.243 7.182 0.000 -0.000 0.000 3/18144 110.0 9.163 9.163 6.339 0.000 -0.000 0.000 3/18144 120.0 8.299 8.299 5.678 0.000 -0.000 0.000 3/18144 130.0 7.591 7.591 5.146 0.000 -0.000 0.000 3/18144 140.0 6.999 6.999 4.708 0.000 -0.000 0.000 3/18144 150.0 6.497 6.497 4.342 0.000 -0.000 0.000 3/18144 160.0 6.065 6.065 4.030 0.000 -0.000 0.000 3/18144 170.0 5.689 5.689 3.762 0.000 -0.000 0.000 3/18144 180.0 5.358 5.358 3.529 0.000 -0.000 0.000 3/18144 190.0 5.065 5.065 3.323 0.000 -0.000 0.000 3/18144 200.0 4.803 4.803 3.142 0.000 -0.000 0.000 3/18144 210.0 4.568 4.568 2.979 0.000 -0.000 0.000 3/18144 220.0 4.355 4.355 2.834 0.000 -0.000 0.000 3/18144 230.0 4.162 4.162 2.702 0.000 -0.000 0.000 3/18144 240.0 3.985 3.985 2.582 0.000 -0.000 0.000 3/18144 250.0 3.823 3.823 2.473 0.000 -0.000 0.000 3/18144 260.0 3.674 3.674 2.373 0.000 -0.000 0.000 3/18144 270.0 3.537 3.537 2.280 0.000 -0.000 0.000 3/18144 280.0 3.409 3.409 2.195 0.000 -0.000 0.000 3/18144 290.0 3.291 3.291 2.116 0.000 -0.000 0.000 3/18144 300.0 3.181 3.181 2.043 0.000 -0.000 0.000 3/18144 310.0 3.077 3.077 1.975 0.000 -0.000 0.000 3/18144 320.0 2.981 2.981 1.911 0.000 -0.000 0.000 3/18144 330.0 2.890 2.890 1.851 0.000 -0.000 0.000 3/18144 340.0 2.805 2.805 1.795 0.000 -0.000 0.000 3/18144 350.0 2.725 2.725 1.743 0.000 -0.000 0.000 3/18144 360.0 2.649 2.649 1.693 0.000 -0.000 0.000 3/18144 370.0 2.577 2.577 1.646 0.000 -0.000 0.000 3/18144 380.0 2.510 2.510 1.602 0.000 -0.000 0.000 3/18144 390.0 2.445 2.445 1.560 0.000 -0.000 0.000 3/18144 400.0 2.384 2.384 1.520 0.000 -0.000 0.000 3/18144 410.0 2.326 2.326 1.483 0.000 -0.000 0.000 3/18144 420.0 2.271 2.271 1.447 0.000 -0.000 0.000 3/18144 430.0 2.218 2.218 1.412 0.000 -0.000 0.000 3/18144 440.0 2.168 2.168 1.380 0.000 -0.000 0.000 3/18144 450.0 2.120 2.120 1.349 0.000 -0.000 0.000 3/18144 460.0 2.074 2.074 1.319 0.000 -0.000 0.000 3/18144 470.0 2.030 2.030 1.291 0.000 -0.000 0.000 3/18144 480.0 1.988 1.988 1.263 0.000 -0.000 0.000 3/18144 490.0 1.947 1.947 1.237 0.000 -0.000 0.000 3/18144 500.0 1.909 1.909 1.212 0.000 -0.000 0.000 3/18144 510.0 1.871 1.871 1.188 0.000 -0.000 0.000 3/18144 520.0 1.835 1.835 1.165 0.000 -0.000 0.000 3/18144 530.0 1.801 1.801 1.143 0.000 -0.000 0.000 3/18144 540.0 1.768 1.768 1.122 0.000 -0.000 0.000 3/18144 550.0 1.736 1.736 1.101 0.000 -0.000 0.000 3/18144 560.0 1.705 1.705 1.081 0.000 -0.000 0.000 3/18144 570.0 1.675 1.675 1.062 0.000 -0.000 0.000 3/18144 580.0 1.646 1.646 1.044 0.000 -0.000 0.000 3/18144 590.0 1.618 1.618 1.026 0.000 -0.000 0.000 3/18144 600.0 1.592 1.592 1.009 0.000 -0.000 0.000 3/18144 610.0 1.566 1.566 0.992 0.000 -0.000 0.000 3/18144 620.0 1.541 1.541 0.976 0.000 -0.000 0.000 3/18144 630.0 1.516 1.516 0.960 0.000 -0.000 0.000 3/18144 640.0 1.493 1.493 0.945 0.000 -0.000 0.000 3/18144 650.0 1.470 1.470 0.931 0.000 -0.000 0.000 3/18144 660.0 1.448 1.448 0.916 0.000 -0.000 0.000 3/18144 670.0 1.426 1.426 0.903 0.000 -0.000 0.000 3/18144 680.0 1.405 1.405 0.889 0.000 -0.000 0.000 3/18144 690.0 1.385 1.385 0.876 0.000 -0.000 0.000 3/18144 700.0 1.365 1.365 0.864 0.000 -0.000 0.000 3/18144 710.0 1.346 1.346 0.852 0.000 -0.000 0.000 3/18144 720.0 1.328 1.328 0.840 0.000 -0.000 0.000 3/18144 730.0 1.309 1.309 0.828 0.000 -0.000 0.000 3/18144 740.0 1.292 1.292 0.817 0.000 -0.000 0.000 3/18144 750.0 1.275 1.275 0.806 0.000 -0.000 0.000 3/18144 760.0 1.258 1.258 0.795 0.000 -0.000 0.000 3/18144 770.0 1.242 1.242 0.785 0.000 -0.000 0.000 3/18144 780.0 1.226 1.226 0.775 0.000 -0.000 0.000 3/18144 790.0 1.210 1.210 0.765 0.000 -0.000 0.000 3/18144 800.0 1.195 1.195 0.756 0.000 -0.000 0.000 3/18144 810.0 1.181 1.181 0.746 0.000 -0.000 0.000 3/18144 820.0 1.166 1.166 0.737 0.000 -0.000 0.000 3/18144 830.0 1.152 1.152 0.728 0.000 -0.000 0.000 3/18144 840.0 1.139 1.139 0.720 0.000 -0.000 0.000 3/18144 850.0 1.125 1.125 0.711 0.000 -0.000 0.000 3/18144 860.0 1.112 1.112 0.703 0.000 -0.000 0.000 3/18144 870.0 1.100 1.100 0.695 0.000 -0.000 0.000 3/18144 880.0 1.087 1.087 0.687 0.000 -0.000 0.000 3/18144 890.0 1.075 1.075 0.679 0.000 -0.000 0.000 3/18144 900.0 1.063 1.063 0.671 0.000 -0.000 0.000 3/18144 910.0 1.052 1.052 0.664 0.000 -0.000 0.000 3/18144 920.0 1.040 1.040 0.657 0.000 -0.000 0.000 3/18144 930.0 1.029 1.029 0.650 0.000 -0.000 0.000 3/18144 940.0 1.018 1.018 0.643 0.000 -0.000 0.000 3/18144 950.0 1.007 1.007 0.636 0.000 -0.000 0.000 3/18144 960.0 0.997 0.997 0.629 0.000 -0.000 0.000 3/18144 970.0 0.987 0.987 0.623 0.000 -0.000 0.000 3/18144 980.0 0.977 0.977 0.617 0.000 -0.000 0.000 3/18144 990.0 0.967 0.967 0.610 0.000 -0.000 0.000 3/18144 1000.0 0.957 0.957 0.604 0.000 -0.000 0.000 3/18144 Thermal conductivity related properties were written into "kappa-m12127.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:09:13]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|