----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 06:44:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [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 4.072308659999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.072308659999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.450841340000000 Atomic positions (fractional): *1 N 0.00000000000000 0.00000000000000 0.00000000000000 14.007 2 N 0.50000000000000 0.50000000000000 0.00000000000000 14.007 *3 Br 0.50000000000000 0.00000000000000 0.63115162100525 79.904 4 Br 0.00000000000000 0.50000000000000 0.36884837899475 79.904 *5 Th 0.00000000000000 0.50000000000000 0.84640185470188 232.038 6 Th 0.50000000000000 0.00000000000000 0.15359814529812 232.038 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.072308659999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.072308659999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.450841340000000 Atomic positions (fractional): *1 N 0.00000000000000 0.00000000000000 0.00000000000000 14.007 > 1 2 N 0.50000000000000 0.50000000000000 0.00000000000000 14.007 > 2 *3 Br 0.50000000000000 0.00000000000000 0.63115162100525 79.904 > 3 4 Br 0.00000000000000 0.50000000000000 0.36884837899475 79.904 > 4 *5 Th 0.00000000000000 0.50000000000000 0.84640185470188 232.038 > 5 6 Th 0.50000000000000 0.00000000000000 0.15359814529812 232.038 > 6 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.216925979999997 0.000000000000000 0.000000000000000 b 0.000000000000000 12.216925979999997 0.000000000000000 c 0.000000000000000 0.000000000000000 14.901682680000000 Atomic positions (fractional): *1 N 0.00000000000000 0.00000000000000 0.00000000000000 14.007 > 1 2 N 0.33333333333333 0.00000000000000 0.00000000000000 14.007 > 1 3 N 0.66666666666667 0.00000000000000 0.00000000000000 14.007 > 1 4 N 0.00000000000000 0.33333333333333 0.00000000000000 14.007 > 1 5 N 0.33333333333333 0.33333333333333 0.00000000000000 14.007 > 1 6 N 0.66666666666667 0.33333333333333 0.00000000000000 14.007 > 1 7 N 0.00000000000000 0.66666666666667 0.00000000000000 14.007 > 1 8 N 0.33333333333333 0.66666666666667 0.00000000000000 14.007 > 1 9 N 0.66666666666667 0.66666666666667 0.00000000000000 14.007 > 1 10 N 0.00000000000000 0.00000000000000 0.50000000000000 14.007 > 1 11 N 0.33333333333333 0.00000000000000 0.50000000000000 14.007 > 1 12 N 0.66666666666667 0.00000000000000 0.50000000000000 14.007 > 1 13 N 0.00000000000000 0.33333333333333 0.50000000000000 14.007 > 1 14 N 0.33333333333333 0.33333333333333 0.50000000000000 14.007 > 1 15 N 0.66666666666667 0.33333333333333 0.50000000000000 14.007 > 1 16 N 0.00000000000000 0.66666666666667 0.50000000000000 14.007 > 1 17 N 0.33333333333333 0.66666666666667 0.50000000000000 14.007 > 1 18 N 0.66666666666667 0.66666666666667 0.50000000000000 14.007 > 1 19 N 0.16666666666667 0.16666666666667 0.00000000000000 14.007 > 2 20 N 0.50000000000000 0.16666666666667 0.00000000000000 14.007 > 2 21 N 0.83333333333333 0.16666666666667 0.00000000000000 14.007 > 2 22 N 0.16666666666667 0.50000000000000 0.00000000000000 14.007 > 2 23 N 0.50000000000000 0.50000000000000 0.00000000000000 14.007 > 2 24 N 0.83333333333333 0.50000000000000 0.00000000000000 14.007 > 2 25 N 0.16666666666667 0.83333333333333 0.00000000000000 14.007 > 2 26 N 0.50000000000000 0.83333333333333 0.00000000000000 14.007 > 2 27 N 0.83333333333333 0.83333333333333 0.00000000000000 14.007 > 2 28 N 0.16666666666667 0.16666666666667 0.50000000000000 14.007 > 2 29 N 0.50000000000000 0.16666666666667 0.50000000000000 14.007 > 2 30 N 0.83333333333333 0.16666666666667 0.50000000000000 14.007 > 2 31 N 0.16666666666667 0.50000000000000 0.50000000000000 14.007 > 2 32 N 0.50000000000000 0.50000000000000 0.50000000000000 14.007 > 2 33 N 0.83333333333333 0.50000000000000 0.50000000000000 14.007 > 2 34 N 0.16666666666667 0.83333333333333 0.50000000000000 14.007 > 2 35 N 0.50000000000000 0.83333333333333 0.50000000000000 14.007 > 2 36 N 0.83333333333333 0.83333333333333 0.50000000000000 14.007 > 2 *37 Br 0.16666666666667 0.00000000000000 0.31557581050263 79.904 > 3 38 Br 0.50000000000000 0.00000000000000 0.31557581050263 79.904 > 3 39 Br 0.83333333333333 0.00000000000000 0.31557581050263 79.904 > 3 40 Br 0.16666666666667 0.33333333333333 0.31557581050263 79.904 > 3 41 Br 0.50000000000000 0.33333333333333 0.31557581050263 79.904 > 3 42 Br 0.83333333333333 0.33333333333333 0.31557581050263 79.904 > 3 43 Br 0.16666666666667 0.66666666666667 0.31557581050263 79.904 > 3 44 Br 0.50000000000000 0.66666666666667 0.31557581050263 79.904 > 3 45 Br 0.83333333333333 0.66666666666667 0.31557581050263 79.904 > 3 46 Br 0.16666666666667 0.00000000000000 0.81557581050262 79.904 > 3 47 Br 0.50000000000000 0.00000000000000 0.81557581050262 79.904 > 3 48 Br 0.83333333333333 0.00000000000000 0.81557581050262 79.904 > 3 49 Br 0.16666666666667 0.33333333333333 0.81557581050262 79.904 > 3 50 Br 0.50000000000000 0.33333333333333 0.81557581050262 79.904 > 3 51 Br 0.83333333333333 0.33333333333333 0.81557581050262 79.904 > 3 52 Br 0.16666666666667 0.66666666666667 0.81557581050262 79.904 > 3 53 Br 0.50000000000000 0.66666666666667 0.81557581050262 79.904 > 3 54 Br 0.83333333333333 0.66666666666667 0.81557581050262 79.904 > 3 55 Br 0.00000000000000 0.16666666666667 0.18442418949737 79.904 > 4 56 Br 0.33333333333333 0.16666666666667 0.18442418949737 79.904 > 4 57 Br 0.66666666666667 0.16666666666667 0.18442418949737 79.904 > 4 58 Br 0.00000000000000 0.50000000000000 0.18442418949737 79.904 > 4 59 Br 0.33333333333333 0.50000000000000 0.18442418949737 79.904 > 4 60 Br 0.66666666666667 0.50000000000000 0.18442418949737 79.904 > 4 61 Br 0.00000000000000 0.83333333333333 0.18442418949737 79.904 > 4 62 Br 0.33333333333333 0.83333333333333 0.18442418949737 79.904 > 4 63 Br 0.66666666666667 0.83333333333333 0.18442418949737 79.904 > 4 64 Br 0.00000000000000 0.16666666666667 0.68442418949737 79.904 > 4 65 Br 0.33333333333333 0.16666666666667 0.68442418949737 79.904 > 4 66 Br 0.66666666666667 0.16666666666667 0.68442418949737 79.904 > 4 67 Br 0.00000000000000 0.50000000000000 0.68442418949737 79.904 > 4 68 Br 0.33333333333333 0.50000000000000 0.68442418949737 79.904 > 4 69 Br 0.66666666666667 0.50000000000000 0.68442418949737 79.904 > 4 70 Br 0.00000000000000 0.83333333333333 0.68442418949737 79.904 > 4 71 Br 0.33333333333333 0.83333333333333 0.68442418949737 79.904 > 4 72 Br 0.66666666666667 0.83333333333333 0.68442418949737 79.904 > 4 *73 Th 0.00000000000000 0.16666666666667 0.42320092735094 232.038 > 5 74 Th 0.33333333333333 0.16666666666667 0.42320092735094 232.038 > 5 75 Th 0.66666666666667 0.16666666666667 0.42320092735094 232.038 > 5 76 Th 0.00000000000000 0.50000000000000 0.42320092735094 232.038 > 5 77 Th 0.33333333333333 0.50000000000000 0.42320092735094 232.038 > 5 78 Th 0.66666666666667 0.50000000000000 0.42320092735094 232.038 > 5 79 Th 0.00000000000000 0.83333333333333 0.42320092735094 232.038 > 5 80 Th 0.33333333333333 0.83333333333333 0.42320092735094 232.038 > 5 81 Th 0.66666666666667 0.83333333333333 0.42320092735094 232.038 > 5 82 Th 0.00000000000000 0.16666666666667 0.92320092735094 232.038 > 5 83 Th 0.33333333333333 0.16666666666667 0.92320092735094 232.038 > 5 84 Th 0.66666666666667 0.16666666666667 0.92320092735094 232.038 > 5 85 Th 0.00000000000000 0.50000000000000 0.92320092735094 232.038 > 5 86 Th 0.33333333333333 0.50000000000000 0.92320092735094 232.038 > 5 87 Th 0.66666666666667 0.50000000000000 0.92320092735094 232.038 > 5 88 Th 0.00000000000000 0.83333333333333 0.92320092735094 232.038 > 5 89 Th 0.33333333333333 0.83333333333333 0.92320092735094 232.038 > 5 90 Th 0.66666666666667 0.83333333333333 0.92320092735094 232.038 > 5 91 Th 0.16666666666667 0.00000000000000 0.07679907264906 232.038 > 6 92 Th 0.50000000000000 0.00000000000000 0.07679907264906 232.038 > 6 93 Th 0.83333333333333 0.00000000000000 0.07679907264906 232.038 > 6 94 Th 0.16666666666667 0.33333333333333 0.07679907264906 232.038 > 6 95 Th 0.50000000000000 0.33333333333333 0.07679907264906 232.038 > 6 96 Th 0.83333333333333 0.33333333333333 0.07679907264906 232.038 > 6 97 Th 0.16666666666667 0.66666666666667 0.07679907264906 232.038 > 6 98 Th 0.50000000000000 0.66666666666667 0.07679907264906 232.038 > 6 99 Th 0.83333333333333 0.66666666666667 0.07679907264906 232.038 > 6 100 Th 0.16666666666667 0.00000000000000 0.57679907264906 232.038 > 6 101 Th 0.50000000000000 0.00000000000000 0.57679907264906 232.038 > 6 102 Th 0.83333333333333 0.00000000000000 0.57679907264906 232.038 > 6 103 Th 0.16666666666667 0.33333333333333 0.57679907264906 232.038 > 6 104 Th 0.50000000000000 0.33333333333333 0.57679907264906 232.038 > 6 105 Th 0.83333333333333 0.33333333333333 0.57679907264906 232.038 > 6 106 Th 0.16666666666667 0.66666666666667 0.57679907264906 232.038 > 6 107 Th 0.50000000000000 0.66666666666667 0.57679907264906 232.038 > 6 108 Th 0.83333333333333 0.66666666666667 0.57679907264906 232.038 > 6 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.8721484 0.0000000 0.0000000 0.0000000 6.8721484 0.0000000 0.0000000 0.0000000 6.0481711 -------------------------- Born effective charges -------------------------- 1 N -4.4042590 0.0000000 0.0000000 0.0000000 -4.4042590 0.0000000 0.0000000 0.0000000 -2.6739395 2 N -4.4042590 0.0000000 0.0000000 0.0000000 -4.4042590 0.0000000 0.0000000 0.0000000 -2.6739395 3 Br -1.5768965 0.0000000 0.0000000 0.0000000 -1.5768965 0.0000000 0.0000000 0.0000000 -1.5267454 4 Br -1.5768965 0.0000000 0.0000000 0.0000000 -1.5768965 0.0000000 0.0000000 0.0000000 -1.5267454 5 Th 5.9811554 0.0000000 0.0000000 0.0000000 5.9811554 0.0000000 0.0000000 0.0000000 4.2006848 6 Th 5.9811554 0.0000000 0.0000000 0.0000000 5.9811554 0.0000000 0.0000000 0.0000000 4.2006848 ---------------------------------------------------------------------------- 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): 0.005 Solver_block: 80 / 80 - Time: 0.261 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.279 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) 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 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 06:44:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:44:53]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: 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 4.072308659999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.072308659999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.450841340000000 Atomic positions (fractional): 1 N 0.00000000000000 0.00000000000000 0.00000000000000 14.007 2 N 0.50000000000000 0.50000000000000 0.00000000000000 14.007 3 Br 0.50000000000000 0.00000000000000 0.63115162100525 79.904 4 Br 0.00000000000000 0.50000000000000 0.36884837899475 79.904 5 Th 0.00000000000000 0.50000000000000 0.84640185470188 232.038 6 Th 0.50000000000000 0.00000000000000 0.15359814529812 232.038 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.216925979999997 0.000000000000000 0.000000000000000 b 0.000000000000000 12.216925979999997 0.000000000000000 c 0.000000000000000 0.000000000000000 14.901682680000000 Atomic positions (fractional): 1 N 0.00000000000000 0.00000000000000 0.00000000000000 14.007 > 1 2 N 0.33333333333333 0.00000000000000 0.00000000000000 14.007 > 1 3 N 0.66666666666667 0.00000000000000 0.00000000000000 14.007 > 1 4 N 0.00000000000000 0.33333333333333 0.00000000000000 14.007 > 1 5 N 0.33333333333333 0.33333333333333 0.00000000000000 14.007 > 1 6 N 0.66666666666667 0.33333333333333 0.00000000000000 14.007 > 1 7 N 0.00000000000000 0.66666666666667 0.00000000000000 14.007 > 1 8 N 0.33333333333333 0.66666666666667 0.00000000000000 14.007 > 1 9 N 0.66666666666667 0.66666666666667 0.00000000000000 14.007 > 1 10 N 0.00000000000000 0.00000000000000 0.50000000000000 14.007 > 1 11 N 0.33333333333333 0.00000000000000 0.50000000000000 14.007 > 1 12 N 0.66666666666667 0.00000000000000 0.50000000000000 14.007 > 1 13 N 0.00000000000000 0.33333333333333 0.50000000000000 14.007 > 1 14 N 0.33333333333333 0.33333333333333 0.50000000000000 14.007 > 1 15 N 0.66666666666667 0.33333333333333 0.50000000000000 14.007 > 1 16 N 0.00000000000000 0.66666666666667 0.50000000000000 14.007 > 1 17 N 0.33333333333333 0.66666666666667 0.50000000000000 14.007 > 1 18 N 0.66666666666667 0.66666666666667 0.50000000000000 14.007 > 1 19 N 0.16666666666667 0.16666666666667 0.00000000000000 14.007 > 19 20 N 0.50000000000000 0.16666666666667 0.00000000000000 14.007 > 19 21 N 0.83333333333333 0.16666666666667 0.00000000000000 14.007 > 19 22 N 0.16666666666667 0.50000000000000 0.00000000000000 14.007 > 19 23 N 0.50000000000000 0.50000000000000 0.00000000000000 14.007 > 19 24 N 0.83333333333333 0.50000000000000 0.00000000000000 14.007 > 19 25 N 0.16666666666667 0.83333333333333 0.00000000000000 14.007 > 19 26 N 0.50000000000000 0.83333333333333 0.00000000000000 14.007 > 19 27 N 0.83333333333333 0.83333333333333 0.00000000000000 14.007 > 19 28 N 0.16666666666667 0.16666666666667 0.50000000000000 14.007 > 19 29 N 0.50000000000000 0.16666666666667 0.50000000000000 14.007 > 19 30 N 0.83333333333333 0.16666666666667 0.50000000000000 14.007 > 19 31 N 0.16666666666667 0.50000000000000 0.50000000000000 14.007 > 19 32 N 0.50000000000000 0.50000000000000 0.50000000000000 14.007 > 19 33 N 0.83333333333333 0.50000000000000 0.50000000000000 14.007 > 19 34 N 0.16666666666667 0.83333333333333 0.50000000000000 14.007 > 19 35 N 0.50000000000000 0.83333333333333 0.50000000000000 14.007 > 19 36 N 0.83333333333333 0.83333333333333 0.50000000000000 14.007 > 19 37 Br 0.16666666666667 0.00000000000000 0.31557581050263 79.904 > 37 38 Br 0.50000000000000 0.00000000000000 0.31557581050263 79.904 > 37 39 Br 0.83333333333333 0.00000000000000 0.31557581050263 79.904 > 37 40 Br 0.16666666666667 0.33333333333333 0.31557581050263 79.904 > 37 41 Br 0.50000000000000 0.33333333333333 0.31557581050263 79.904 > 37 42 Br 0.83333333333333 0.33333333333333 0.31557581050263 79.904 > 37 43 Br 0.16666666666667 0.66666666666667 0.31557581050263 79.904 > 37 44 Br 0.50000000000000 0.66666666666667 0.31557581050263 79.904 > 37 45 Br 0.83333333333333 0.66666666666667 0.31557581050263 79.904 > 37 46 Br 0.16666666666667 0.00000000000000 0.81557581050262 79.904 > 37 47 Br 0.50000000000000 0.00000000000000 0.81557581050262 79.904 > 37 48 Br 0.83333333333333 0.00000000000000 0.81557581050262 79.904 > 37 49 Br 0.16666666666667 0.33333333333333 0.81557581050262 79.904 > 37 50 Br 0.50000000000000 0.33333333333333 0.81557581050262 79.904 > 37 51 Br 0.83333333333333 0.33333333333333 0.81557581050262 79.904 > 37 52 Br 0.16666666666667 0.66666666666667 0.81557581050262 79.904 > 37 53 Br 0.50000000000000 0.66666666666667 0.81557581050262 79.904 > 37 54 Br 0.83333333333333 0.66666666666667 0.81557581050262 79.904 > 37 55 Br 0.00000000000000 0.16666666666667 0.18442418949737 79.904 > 55 56 Br 0.33333333333333 0.16666666666667 0.18442418949737 79.904 > 55 57 Br 0.66666666666667 0.16666666666667 0.18442418949737 79.904 > 55 58 Br 0.00000000000000 0.50000000000000 0.18442418949737 79.904 > 55 59 Br 0.33333333333333 0.50000000000000 0.18442418949737 79.904 > 55 60 Br 0.66666666666667 0.50000000000000 0.18442418949737 79.904 > 55 61 Br 0.00000000000000 0.83333333333333 0.18442418949737 79.904 > 55 62 Br 0.33333333333333 0.83333333333333 0.18442418949737 79.904 > 55 63 Br 0.66666666666667 0.83333333333333 0.18442418949737 79.904 > 55 64 Br 0.00000000000000 0.16666666666667 0.68442418949737 79.904 > 55 65 Br 0.33333333333333 0.16666666666667 0.68442418949737 79.904 > 55 66 Br 0.66666666666667 0.16666666666667 0.68442418949737 79.904 > 55 67 Br 0.00000000000000 0.50000000000000 0.68442418949737 79.904 > 55 68 Br 0.33333333333333 0.50000000000000 0.68442418949737 79.904 > 55 69 Br 0.66666666666667 0.50000000000000 0.68442418949737 79.904 > 55 70 Br 0.00000000000000 0.83333333333333 0.68442418949737 79.904 > 55 71 Br 0.33333333333333 0.83333333333333 0.68442418949737 79.904 > 55 72 Br 0.66666666666667 0.83333333333333 0.68442418949737 79.904 > 55 73 Th 0.00000000000000 0.16666666666667 0.42320092735094 232.038 > 73 74 Th 0.33333333333333 0.16666666666667 0.42320092735094 232.038 > 73 75 Th 0.66666666666667 0.16666666666667 0.42320092735094 232.038 > 73 76 Th 0.00000000000000 0.50000000000000 0.42320092735094 232.038 > 73 77 Th 0.33333333333333 0.50000000000000 0.42320092735094 232.038 > 73 78 Th 0.66666666666667 0.50000000000000 0.42320092735094 232.038 > 73 79 Th 0.00000000000000 0.83333333333333 0.42320092735094 232.038 > 73 80 Th 0.33333333333333 0.83333333333333 0.42320092735094 232.038 > 73 81 Th 0.66666666666667 0.83333333333333 0.42320092735094 232.038 > 73 82 Th 0.00000000000000 0.16666666666667 0.92320092735094 232.038 > 73 83 Th 0.33333333333333 0.16666666666667 0.92320092735094 232.038 > 73 84 Th 0.66666666666667 0.16666666666667 0.92320092735094 232.038 > 73 85 Th 0.00000000000000 0.50000000000000 0.92320092735094 232.038 > 73 86 Th 0.33333333333333 0.50000000000000 0.92320092735094 232.038 > 73 87 Th 0.66666666666667 0.50000000000000 0.92320092735094 232.038 > 73 88 Th 0.00000000000000 0.83333333333333 0.92320092735094 232.038 > 73 89 Th 0.33333333333333 0.83333333333333 0.92320092735094 232.038 > 73 90 Th 0.66666666666667 0.83333333333333 0.92320092735094 232.038 > 73 91 Th 0.16666666666667 0.00000000000000 0.07679907264906 232.038 > 91 92 Th 0.50000000000000 0.00000000000000 0.07679907264906 232.038 > 91 93 Th 0.83333333333333 0.00000000000000 0.07679907264906 232.038 > 91 94 Th 0.16666666666667 0.33333333333333 0.07679907264906 232.038 > 91 95 Th 0.50000000000000 0.33333333333333 0.07679907264906 232.038 > 91 96 Th 0.83333333333333 0.33333333333333 0.07679907264906 232.038 > 91 97 Th 0.16666666666667 0.66666666666667 0.07679907264906 232.038 > 91 98 Th 0.50000000000000 0.66666666666667 0.07679907264906 232.038 > 91 99 Th 0.83333333333333 0.66666666666667 0.07679907264906 232.038 > 91 100 Th 0.16666666666667 0.00000000000000 0.57679907264906 232.038 > 91 101 Th 0.50000000000000 0.00000000000000 0.57679907264906 232.038 > 91 102 Th 0.83333333333333 0.00000000000000 0.57679907264906 232.038 > 91 103 Th 0.16666666666667 0.33333333333333 0.57679907264906 232.038 > 91 104 Th 0.50000000000000 0.33333333333333 0.57679907264906 232.038 > 91 105 Th 0.83333333333333 0.33333333333333 0.57679907264906 232.038 > 91 106 Th 0.16666666666667 0.66666666666667 0.57679907264906 232.038 > 91 107 Th 0.50000000000000 0.66666666666667 0.57679907264906 232.038 > 91 108 Th 0.83333333333333 0.66666666666667 0.57679907264906 232.038 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.8721484 0.0000000 0.0000000 0.0000000 6.8721484 0.0000000 0.0000000 0.0000000 6.0481711 -------------------------- Born effective charges -------------------------- 1 N -4.4042590 0.0000000 0.0000000 0.0000000 -4.4042590 0.0000000 0.0000000 0.0000000 -2.6739395 2 N -4.4042590 0.0000000 0.0000000 0.0000000 -4.4042590 0.0000000 0.0000000 0.0000000 -2.6739395 3 Br -1.5768965 0.0000000 0.0000000 0.0000000 -1.5768965 0.0000000 0.0000000 0.0000000 -1.5267454 4 Br -1.5768965 0.0000000 0.0000000 0.0000000 -1.5768965 0.0000000 0.0000000 0.0000000 -1.5267454 5 Th 5.9811554 0.0000000 0.0000000 0.0000000 5.9811554 0.0000000 0.0000000 0.0000000 4.2006848 6 Th 5.9811554 0.0000000 0.0000000 0.0000000 5.9811554 0.0000000 0.0000000 0.0000000 4.2006848 ---------------------------------------------------------------------------- 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 (zz) 0.00000000 (zz) 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 06:44:58]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:44:59]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: 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 4.072308659999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.072308659999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.450841340000000 Atomic positions (fractional): 1 N 0.00000000000000 0.00000000000000 0.00000000000000 14.007 2 N 0.50000000000000 0.50000000000000 0.00000000000000 14.007 3 Br 0.50000000000000 0.00000000000000 0.63115162100525 79.904 4 Br 0.00000000000000 0.50000000000000 0.36884837899475 79.904 5 Th 0.00000000000000 0.50000000000000 0.84640185470188 232.038 6 Th 0.50000000000000 0.00000000000000 0.15359814529812 232.038 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.216925979999997 0.000000000000000 0.000000000000000 b 0.000000000000000 12.216925979999997 0.000000000000000 c 0.000000000000000 0.000000000000000 14.901682680000000 Atomic positions (fractional): 1 N 0.00000000000000 0.00000000000000 0.00000000000000 14.007 > 1 2 N 0.33333333333333 0.00000000000000 0.00000000000000 14.007 > 1 3 N 0.66666666666667 0.00000000000000 0.00000000000000 14.007 > 1 4 N 0.00000000000000 0.33333333333333 0.00000000000000 14.007 > 1 5 N 0.33333333333333 0.33333333333333 0.00000000000000 14.007 > 1 6 N 0.66666666666667 0.33333333333333 0.00000000000000 14.007 > 1 7 N 0.00000000000000 0.66666666666667 0.00000000000000 14.007 > 1 8 N 0.33333333333333 0.66666666666667 0.00000000000000 14.007 > 1 9 N 0.66666666666667 0.66666666666667 0.00000000000000 14.007 > 1 10 N 0.00000000000000 0.00000000000000 0.50000000000000 14.007 > 1 11 N 0.33333333333333 0.00000000000000 0.50000000000000 14.007 > 1 12 N 0.66666666666667 0.00000000000000 0.50000000000000 14.007 > 1 13 N 0.00000000000000 0.33333333333333 0.50000000000000 14.007 > 1 14 N 0.33333333333333 0.33333333333333 0.50000000000000 14.007 > 1 15 N 0.66666666666667 0.33333333333333 0.50000000000000 14.007 > 1 16 N 0.00000000000000 0.66666666666667 0.50000000000000 14.007 > 1 17 N 0.33333333333333 0.66666666666667 0.50000000000000 14.007 > 1 18 N 0.66666666666667 0.66666666666667 0.50000000000000 14.007 > 1 19 N 0.16666666666667 0.16666666666667 0.00000000000000 14.007 > 19 20 N 0.50000000000000 0.16666666666667 0.00000000000000 14.007 > 19 21 N 0.83333333333333 0.16666666666667 0.00000000000000 14.007 > 19 22 N 0.16666666666667 0.50000000000000 0.00000000000000 14.007 > 19 23 N 0.50000000000000 0.50000000000000 0.00000000000000 14.007 > 19 24 N 0.83333333333333 0.50000000000000 0.00000000000000 14.007 > 19 25 N 0.16666666666667 0.83333333333333 0.00000000000000 14.007 > 19 26 N 0.50000000000000 0.83333333333333 0.00000000000000 14.007 > 19 27 N 0.83333333333333 0.83333333333333 0.00000000000000 14.007 > 19 28 N 0.16666666666667 0.16666666666667 0.50000000000000 14.007 > 19 29 N 0.50000000000000 0.16666666666667 0.50000000000000 14.007 > 19 30 N 0.83333333333333 0.16666666666667 0.50000000000000 14.007 > 19 31 N 0.16666666666667 0.50000000000000 0.50000000000000 14.007 > 19 32 N 0.50000000000000 0.50000000000000 0.50000000000000 14.007 > 19 33 N 0.83333333333333 0.50000000000000 0.50000000000000 14.007 > 19 34 N 0.16666666666667 0.83333333333333 0.50000000000000 14.007 > 19 35 N 0.50000000000000 0.83333333333333 0.50000000000000 14.007 > 19 36 N 0.83333333333333 0.83333333333333 0.50000000000000 14.007 > 19 37 Br 0.16666666666667 0.00000000000000 0.31557581050263 79.904 > 37 38 Br 0.50000000000000 0.00000000000000 0.31557581050263 79.904 > 37 39 Br 0.83333333333333 0.00000000000000 0.31557581050263 79.904 > 37 40 Br 0.16666666666667 0.33333333333333 0.31557581050263 79.904 > 37 41 Br 0.50000000000000 0.33333333333333 0.31557581050263 79.904 > 37 42 Br 0.83333333333333 0.33333333333333 0.31557581050263 79.904 > 37 43 Br 0.16666666666667 0.66666666666667 0.31557581050263 79.904 > 37 44 Br 0.50000000000000 0.66666666666667 0.31557581050263 79.904 > 37 45 Br 0.83333333333333 0.66666666666667 0.31557581050263 79.904 > 37 46 Br 0.16666666666667 0.00000000000000 0.81557581050262 79.904 > 37 47 Br 0.50000000000000 0.00000000000000 0.81557581050262 79.904 > 37 48 Br 0.83333333333333 0.00000000000000 0.81557581050262 79.904 > 37 49 Br 0.16666666666667 0.33333333333333 0.81557581050262 79.904 > 37 50 Br 0.50000000000000 0.33333333333333 0.81557581050262 79.904 > 37 51 Br 0.83333333333333 0.33333333333333 0.81557581050262 79.904 > 37 52 Br 0.16666666666667 0.66666666666667 0.81557581050262 79.904 > 37 53 Br 0.50000000000000 0.66666666666667 0.81557581050262 79.904 > 37 54 Br 0.83333333333333 0.66666666666667 0.81557581050262 79.904 > 37 55 Br 0.00000000000000 0.16666666666667 0.18442418949737 79.904 > 55 56 Br 0.33333333333333 0.16666666666667 0.18442418949737 79.904 > 55 57 Br 0.66666666666667 0.16666666666667 0.18442418949737 79.904 > 55 58 Br 0.00000000000000 0.50000000000000 0.18442418949737 79.904 > 55 59 Br 0.33333333333333 0.50000000000000 0.18442418949737 79.904 > 55 60 Br 0.66666666666667 0.50000000000000 0.18442418949737 79.904 > 55 61 Br 0.00000000000000 0.83333333333333 0.18442418949737 79.904 > 55 62 Br 0.33333333333333 0.83333333333333 0.18442418949737 79.904 > 55 63 Br 0.66666666666667 0.83333333333333 0.18442418949737 79.904 > 55 64 Br 0.00000000000000 0.16666666666667 0.68442418949737 79.904 > 55 65 Br 0.33333333333333 0.16666666666667 0.68442418949737 79.904 > 55 66 Br 0.66666666666667 0.16666666666667 0.68442418949737 79.904 > 55 67 Br 0.00000000000000 0.50000000000000 0.68442418949737 79.904 > 55 68 Br 0.33333333333333 0.50000000000000 0.68442418949737 79.904 > 55 69 Br 0.66666666666667 0.50000000000000 0.68442418949737 79.904 > 55 70 Br 0.00000000000000 0.83333333333333 0.68442418949737 79.904 > 55 71 Br 0.33333333333333 0.83333333333333 0.68442418949737 79.904 > 55 72 Br 0.66666666666667 0.83333333333333 0.68442418949737 79.904 > 55 73 Th 0.00000000000000 0.16666666666667 0.42320092735094 232.038 > 73 74 Th 0.33333333333333 0.16666666666667 0.42320092735094 232.038 > 73 75 Th 0.66666666666667 0.16666666666667 0.42320092735094 232.038 > 73 76 Th 0.00000000000000 0.50000000000000 0.42320092735094 232.038 > 73 77 Th 0.33333333333333 0.50000000000000 0.42320092735094 232.038 > 73 78 Th 0.66666666666667 0.50000000000000 0.42320092735094 232.038 > 73 79 Th 0.00000000000000 0.83333333333333 0.42320092735094 232.038 > 73 80 Th 0.33333333333333 0.83333333333333 0.42320092735094 232.038 > 73 81 Th 0.66666666666667 0.83333333333333 0.42320092735094 232.038 > 73 82 Th 0.00000000000000 0.16666666666667 0.92320092735094 232.038 > 73 83 Th 0.33333333333333 0.16666666666667 0.92320092735094 232.038 > 73 84 Th 0.66666666666667 0.16666666666667 0.92320092735094 232.038 > 73 85 Th 0.00000000000000 0.50000000000000 0.92320092735094 232.038 > 73 86 Th 0.33333333333333 0.50000000000000 0.92320092735094 232.038 > 73 87 Th 0.66666666666667 0.50000000000000 0.92320092735094 232.038 > 73 88 Th 0.00000000000000 0.83333333333333 0.92320092735094 232.038 > 73 89 Th 0.33333333333333 0.83333333333333 0.92320092735094 232.038 > 73 90 Th 0.66666666666667 0.83333333333333 0.92320092735094 232.038 > 73 91 Th 0.16666666666667 0.00000000000000 0.07679907264906 232.038 > 91 92 Th 0.50000000000000 0.00000000000000 0.07679907264906 232.038 > 91 93 Th 0.83333333333333 0.00000000000000 0.07679907264906 232.038 > 91 94 Th 0.16666666666667 0.33333333333333 0.07679907264906 232.038 > 91 95 Th 0.50000000000000 0.33333333333333 0.07679907264906 232.038 > 91 96 Th 0.83333333333333 0.33333333333333 0.07679907264906 232.038 > 91 97 Th 0.16666666666667 0.66666666666667 0.07679907264906 232.038 > 91 98 Th 0.50000000000000 0.66666666666667 0.07679907264906 232.038 > 91 99 Th 0.83333333333333 0.66666666666667 0.07679907264906 232.038 > 91 100 Th 0.16666666666667 0.00000000000000 0.57679907264906 232.038 > 91 101 Th 0.50000000000000 0.00000000000000 0.57679907264906 232.038 > 91 102 Th 0.83333333333333 0.00000000000000 0.57679907264906 232.038 > 91 103 Th 0.16666666666667 0.33333333333333 0.57679907264906 232.038 > 91 104 Th 0.50000000000000 0.33333333333333 0.57679907264906 232.038 > 91 105 Th 0.83333333333333 0.33333333333333 0.57679907264906 232.038 > 91 106 Th 0.16666666666667 0.66666666666667 0.57679907264906 232.038 > 91 107 Th 0.50000000000000 0.66666666666667 0.57679907264906 232.038 > 91 108 Th 0.83333333333333 0.66666666666667 0.57679907264906 232.038 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.8721484 0.0000000 0.0000000 0.0000000 6.8721484 0.0000000 0.0000000 0.0000000 6.0481711 -------------------------- Born effective charges -------------------------- 1 N -4.4042590 0.0000000 0.0000000 0.0000000 -4.4042590 0.0000000 0.0000000 0.0000000 -2.6739395 2 N -4.4042590 0.0000000 0.0000000 0.0000000 -4.4042590 0.0000000 0.0000000 0.0000000 -2.6739395 3 Br -1.5768965 0.0000000 0.0000000 0.0000000 -1.5768965 0.0000000 0.0000000 0.0000000 -1.5267454 4 Br -1.5768965 0.0000000 0.0000000 0.0000000 -1.5768965 0.0000000 0.0000000 0.0000000 -1.5267454 5 Th 5.9811554 0.0000000 0.0000000 0.0000000 5.9811554 0.0000000 0.0000000 0.0000000 4.2006848 6 Th 5.9811554 0.0000000 0.0000000 0.0000000 5.9811554 0.0000000 0.0000000 0.0000000 4.2006848 ---------------------------------------------------------------------------- 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 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 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: 0.83, Number of G-points: 305, Lambda: 0.22 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: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 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 2.338 ( -0.000 0.000 0.000) 0.000 2.338 ( 0.000 -0.000 -0.000) 0.000 3.078 ( -0.000 0.000 -0.000) 0.000 3.329 ( 0.000 0.000 -0.000) 0.000 3.329 ( 0.000 0.000 -0.000) 0.000 3.609 ( -0.000 0.000 0.000) 0.000 3.609 ( -0.000 0.000 0.000) 0.000 3.819 ( 0.000 -0.000 -0.000) 0.000 5.446 ( 0.000 -0.000 0.000) 0.000 11.297 ( -0.000 0.000 -0.000) 0.000 11.297 ( 0.000 0.000 -0.000) 0.000 11.735 ( 0.000 0.000 -0.000) 0.000 16.218 ( 0.000 0.000 -0.000) 0.000 16.218 ( 0.000 -0.000 -0.000) 0.000 16.621 ( 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: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.407 ( 20.958 0.000 0.000) 20.958 0.634 ( 30.287 0.000 0.000) 30.287 0.906 ( 42.680 0.000 0.000) 42.680 2.364 ( 2.532 0.000 0.000) 2.532 2.932 ( -3.716 0.000 0.000) 3.716 2.995 ( -5.713 0.000 0.000) 5.713 3.318 ( -1.107 0.000 0.000) 1.107 3.478 ( 9.948 0.000 0.000) 9.948 3.586 ( -2.164 0.000 0.000) 2.164 3.677 ( 8.110 0.000 0.000) 8.110 3.871 ( 4.773 0.000 0.000) 4.773 5.386 ( -5.618 0.000 0.000) 5.618 11.400 ( 9.908 0.000 0.000) 9.908 11.726 ( -0.721 0.000 0.000) 0.721 15.800 ( -29.140 0.000 0.000) 29.140 16.150 ( -6.667 0.000 0.000) 6.667 16.946 ( 20.106 0.000 0.000) 20.106 17.024 ( 5.461 0.000 0.000) 5.461 ======================= Grid point 2 (3/112) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.863 ( 23.506 0.000 0.000) 23.506 1.227 ( 27.371 0.000 0.000) 27.371 1.712 ( 35.220 0.000 0.000) 35.220 2.439 ( 4.637 0.000 0.000) 4.637 2.844 ( -4.320 0.000 0.000) 4.320 2.880 ( -5.305 0.000 0.000) 5.305 3.284 ( -2.203 0.000 0.000) 2.203 3.521 ( -4.248 0.000 0.000) 4.248 3.617 ( 4.439 0.000 0.000) 4.439 3.981 ( 19.570 0.000 0.000) 19.570 3.993 ( 6.527 0.000 0.000) 6.527 5.235 ( -8.470 0.000 0.000) 8.470 11.696 ( 18.769 0.000 0.000) 18.769 11.715 ( -0.059 0.000 0.000) 0.059 15.145 ( -34.232 0.000 0.000) 34.232 15.947 ( -13.109 0.000 0.000) 13.109 17.171 ( 8.390 0.000 0.000) 8.390 17.329 ( 16.843 0.000 0.000) 16.843 ======================= Grid point 3 (4/112) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.357 ( 24.411 0.000 0.000) 24.411 1.748 ( 23.416 0.000 0.000) 23.416 2.303 ( 21.067 0.000 0.000) 21.067 2.549 ( 6.047 0.000 0.000) 6.047 2.782 ( -4.200 0.000 0.000) 4.200 2.784 ( -0.355 0.000 0.000) 0.355 3.228 ( -3.307 0.000 0.000) 3.307 3.413 ( -6.198 0.000 0.000) 6.198 3.691 ( 2.953 0.000 0.000) 2.953 4.104 ( 3.142 0.000 0.000) 3.142 4.400 ( 20.261 0.000 0.000) 20.261 5.081 ( -5.262 0.000 0.000) 5.262 11.739 ( 2.925 0.000 0.000) 2.925 12.154 ( 25.680 0.000 0.000) 25.680 14.421 ( -35.953 0.000 0.000) 35.953 15.616 ( -19.089 0.000 0.000) 19.089 17.349 ( 8.732 0.000 0.000) 8.732 17.623 ( 11.610 0.000 0.000) 11.610 ======================= Grid point 4 (5/112) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.847 ( 23.007 0.000 0.000) 23.007 2.184 ( 19.290 0.000 0.000) 19.290 2.525 ( 2.453 0.000 0.000) 2.453 2.681 ( 6.705 0.000 0.000) 6.705 2.713 ( -2.311 0.000 0.000) 2.311 2.871 ( 6.984 0.000 0.000) 6.984 3.148 ( -4.560 0.000 0.000) 4.560 3.268 ( -7.926 0.000 0.000) 7.926 3.740 ( 1.908 0.000 0.000) 1.908 4.082 ( -5.296 0.000 0.000) 5.296 4.779 ( 16.213 0.000 0.000) 16.213 5.058 ( 2.807 0.000 0.000) 2.807 11.851 ( 8.382 0.000 0.000) 8.382 12.729 ( 30.072 0.000 0.000) 30.072 13.696 ( -34.354 0.000 0.000) 34.354 15.170 ( -24.327 0.000 0.000) 24.327 17.521 ( 7.962 0.000 0.000) 7.962 17.798 ( 5.389 0.000 0.000) 5.389 ======================= Grid point 5 (6/112) ======================= q-point: ( 0.42 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.268 ( 16.905 0.000 0.000) 16.905 2.526 ( -1.068 0.000 0.000) 1.068 2.540 ( 15.569 0.000 0.000) 15.569 2.702 ( 2.035 0.000 0.000) 2.035 2.820 ( 6.731 0.000 0.000) 6.731 2.944 ( -1.199 0.000 0.000) 1.199 3.031 ( -7.480 0.000 0.000) 7.480 3.098 ( -8.046 0.000 0.000) 8.046 3.774 ( 1.634 0.000 0.000) 1.634 3.936 ( -7.339 0.000 0.000) 7.339 5.046 ( 9.603 0.000 0.000) 9.603 5.142 ( 3.753 0.000 0.000) 3.753 12.094 ( 15.562 0.000 0.000) 15.562 13.035 ( -29.795 0.000 0.000) 29.795 13.367 ( 31.812 0.000 0.000) 31.812 14.628 ( -28.484 0.000 0.000) 28.484 17.672 ( 6.796 0.000 0.000) 6.796 17.846 ( -0.439 0.000 0.000) 0.439 ======================= Grid point 6 (7/112) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.481 ( -4.417 0.000 0.000) 4.417 2.481 ( 4.417 0.000 0.000) 4.417 2.824 ( -12.255 0.000 0.000) 12.255 2.824 ( 12.255 0.000 0.000) 12.255 2.827 ( -8.684 0.000 0.000) 8.684 2.827 ( 8.684 0.000 0.000) 8.684 2.955 ( -6.518 0.000 0.000) 6.518 2.955 ( 6.518 0.000 0.000) 6.518 3.823 ( -3.590 0.000 0.000) 3.590 3.823 ( 3.590 0.000 0.000) 3.590 5.165 ( -2.054 0.000 0.000) 2.054 5.165 ( 2.054 0.000 0.000) 2.054 12.491 ( -23.149 0.000 0.000) 23.149 12.491 ( 23.149 0.000 0.000) 23.149 14.015 ( -31.136 0.000 0.000) 31.136 14.015 ( 31.136 0.000 0.000) 31.136 17.792 ( -4.573 0.000 0.000) 4.573 17.792 ( 4.573 0.000 0.000) 4.573 ======================= Grid point 14 (8/112) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.574 ( 14.727 14.727 0.000) 20.827 0.734 ( 17.478 17.478 0.000) 24.717 1.343 ( 29.917 29.917 0.000) 42.309 2.336 ( 0.043 0.043 0.000) 0.061 2.925 ( -5.066 -5.066 0.000) 7.164 2.962 ( -0.238 -0.238 0.000) 0.336 3.426 ( 3.668 3.668 0.000) 5.187 3.487 ( 3.902 3.902 0.000) 5.518 3.606 ( 0.981 0.981 0.000) 1.387 3.708 ( 5.545 5.545 0.000) 7.842 3.922 ( 4.624 4.624 0.000) 6.539 5.334 ( -4.853 -4.853 0.000) 6.863 11.220 ( -2.520 -2.520 0.000) 3.564 11.748 ( -0.429 -0.429 0.000) 0.606 15.573 ( -21.567 -21.567 0.000) 30.501 16.002 ( -10.636 -10.636 0.000) 15.042 17.158 ( 16.361 16.361 0.000) 23.138 17.233 ( 12.293 12.293 0.000) 17.384 ======================= Grid point 15 (9/112) ======================= q-point: ( 0.17 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.951 ( 21.197 8.681 0.000) 22.906 1.214 ( 25.949 3.145 0.000) 26.139 1.954 ( 28.083 18.818 0.000) 33.805 2.379 ( 3.666 -3.243 0.000) 4.895 2.820 ( -4.964 -4.670 0.000) 6.816 2.922 ( -2.625 4.849 0.000) 5.514 3.403 ( -2.890 8.783 0.000) 9.246 3.537 ( -2.071 0.770 0.000) 2.210 3.639 ( 3.118 3.463 0.000) 4.660 3.982 ( 19.032 0.615 0.000) 19.042 4.037 ( 5.902 3.965 0.000) 7.110 5.206 ( -7.015 -2.602 0.000) 7.482 11.375 ( 15.478 -18.853 0.000) 24.392 11.727 ( -0.824 -2.631 0.000) 2.757 15.004 ( -32.139 -13.909 0.000) 35.020 15.746 ( -14.838 -16.978 0.000) 22.548 17.454 ( 9.752 21.630 0.000) 23.726 17.504 ( 16.261 14.684 0.000) 21.910 ======================= Grid point 16 (10/112) ======================= q-point: ( 0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.412 ( 23.256 5.591 0.000) 23.919 1.728 ( 23.577 -0.109 0.000) 23.577 2.423 ( 13.004 7.264 0.000) 14.895 2.481 ( 9.465 -1.027 0.000) 9.520 2.728 ( -3.971 -4.415 0.000) 5.938 2.896 ( 1.111 7.700 0.000) 7.780 3.328 ( -4.350 7.566 0.000) 8.728 3.458 ( -5.097 4.545 0.000) 6.829 3.702 ( 2.769 1.377 0.000) 3.092 4.128 ( 1.863 2.041 0.000) 2.763 4.397 ( 20.271 -0.023 0.000) 20.271 5.087 ( -3.476 0.778 0.000) 3.562 11.693 ( 5.456 -4.800 0.000) 7.267 11.839 ( 21.425 -25.052 0.000) 32.964 14.307 ( -35.073 -11.129 0.000) 36.797 15.384 ( -20.540 -20.547 0.000) 29.052 17.641 ( 8.521 24.258 0.000) 25.711 17.797 ( 12.022 15.097 0.000) 19.299 ======================= Grid point 17 (11/112) ======================= q-point: ( 0.33 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.881 ( 22.000 3.572 0.000) 22.288 2.161 ( 18.340 -1.212 0.000) 18.380 2.517 ( 2.305 -1.863 0.000) 2.964 2.663 ( -2.190 -4.143 0.000) 4.686 2.708 ( 8.082 5.004 0.000) 9.506 2.982 ( 5.883 8.341 0.000) 10.207 3.226 ( -5.597 6.099 0.000) 8.277 3.337 ( -6.597 6.699 0.000) 9.402 3.749 ( 1.810 0.875 0.000) 2.010 4.085 ( -5.782 0.227 0.000) 5.786 4.778 ( 16.424 0.130 0.000) 16.424 5.089 ( 3.251 3.091 0.000) 4.486 11.799 ( 7.536 -5.163 0.000) 9.135 12.395 ( 30.124 -28.622 0.000) 41.553 13.597 ( -33.770 -9.715 0.000) 35.139 14.909 ( -25.780 -23.450 0.000) 34.850 17.801 ( 7.189 24.126 0.000) 25.174 17.986 ( 6.314 16.501 0.000) 17.668 ======================= Grid point 18 (12/112) ======================= q-point: ( 0.42 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.275 ( 14.976 0.859 0.000) 15.000 2.429 ( 5.619 -4.597 0.000) 7.260 2.594 ( 7.412 1.131 0.000) 7.498 2.652 ( 1.764 -3.608 0.000) 4.016 2.851 ( 6.397 4.347 0.000) 7.735 3.058 ( 0.827 8.881 0.000) 8.920 3.100 ( -6.732 5.629 0.000) 8.775 3.195 ( -7.072 8.478 0.000) 11.040 3.780 ( 1.513 0.588 0.000) 1.623 3.937 ( -7.228 0.105 0.000) 7.229 5.051 ( 9.998 0.674 0.000) 10.021 5.169 ( 3.202 2.739 0.000) 4.214 12.027 ( 14.935 -6.716 0.000) 16.376 12.947 ( -29.305 -8.673 0.000) 30.561 13.038 ( 32.334 -28.780 0.000) 43.287 14.338 ( -29.796 -26.004 0.000) 39.547 17.934 ( 5.697 22.773 0.000) 23.475 18.057 ( 0.781 18.510 0.000) 18.526 ======================= Grid point 19 (13/112) ======================= q-point: (-0.50 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.445 ( -2.672 -2.950 0.000) 3.980 2.445 ( 2.672 -2.950 0.000) 3.980 2.713 ( -0.126 -3.174 0.000) 3.176 2.713 ( 0.126 -3.174 0.000) 3.176 2.967 ( -5.463 6.390 0.000) 8.407 2.967 ( 5.463 6.390 0.000) 8.407 3.073 ( -3.500 10.239 0.000) 10.821 3.073 ( 3.500 10.239 0.000) 10.821 3.826 ( -3.467 0.328 0.000) 3.483 3.826 ( 3.467 0.328 0.000) 3.483 5.181 ( -2.635 1.596 0.000) 3.080 5.181 ( 2.635 1.596 0.000) 3.080 12.412 ( -22.666 -7.752 0.000) 23.955 12.412 ( 22.666 -7.752 0.000) 23.955 13.701 ( -32.093 -27.885 0.000) 42.515 13.701 ( 32.093 -27.885 0.000) 42.515 18.028 ( -3.299 20.754 0.000) 21.014 18.028 ( 3.299 20.754 0.000) 21.014 ======================= Grid point 28 (14/112) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.212 ( 16.337 16.337 0.000) 23.104 1.418 ( 15.838 15.838 0.000) 22.398 2.356 ( 18.846 18.846 0.000) 26.653 2.358 ( 1.204 1.204 0.000) 1.703 2.720 ( -4.852 -4.852 0.000) 6.862 2.990 ( 2.089 2.089 0.000) 2.954 3.497 ( -1.345 -1.345 0.000) 1.902 3.557 ( 2.730 2.730 0.000) 3.861 3.753 ( 3.695 3.695 0.000) 5.225 4.084 ( 12.063 12.063 0.000) 17.060 4.128 ( 4.066 4.066 0.000) 5.750 5.146 ( -2.611 -2.611 0.000) 3.693 11.157 ( -0.809 -0.809 0.000) 1.144 11.654 ( -3.707 -3.707 0.000) 5.242 14.582 ( -26.496 -26.496 0.000) 37.470 15.343 ( -21.497 -21.497 0.000) 30.401 17.840 ( 16.761 16.761 0.000) 23.704 17.870 ( 17.512 17.512 0.000) 24.765 ======================= Grid point 29 (15/112) ======================= q-point: ( 0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.592 ( 20.060 11.928 0.000) 23.338 1.797 ( 19.649 7.222 0.000) 20.934 2.412 ( 3.544 -0.274 0.000) 3.555 2.630 ( -3.708 -4.669 0.000) 5.963 2.677 ( 11.679 11.001 0.000) 16.044 3.044 ( 4.173 6.697 0.000) 7.891 3.434 ( -4.052 2.387 0.000) 4.703 3.583 ( -1.047 5.533 0.000) 5.632 3.769 ( -0.116 4.973 0.000) 4.974 4.167 ( -0.955 1.173 0.000) 1.513 4.431 ( 19.124 4.634 0.000) 19.678 5.126 ( 1.076 3.281 0.000) 3.453 11.314 ( 14.174 -20.460 0.000) 24.890 11.613 ( 0.999 -4.354 0.000) 4.467 13.968 ( -32.369 -21.844 0.000) 39.050 14.869 ( -25.071 -28.177 0.000) 37.716 18.156 ( 13.576 18.384 0.000) 22.853 18.163 ( 11.471 24.089 0.000) 26.681 ======================= Grid point 30 (16/112) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 296 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.001 ( 18.895 8.043 0.000) 20.536 2.166 ( 14.935 1.874 0.000) 15.052 2.494 ( 4.824 0.739 0.000) 4.880 2.576 ( -1.269 -3.709 0.000) 3.920 2.845 ( 6.065 6.951 0.000) 9.225 3.161 ( 6.187 8.716 0.000) 10.689 3.339 ( -5.186 4.461 0.000) 6.841 3.514 ( -5.122 8.986 0.000) 10.343 3.778 ( 0.813 1.888 0.000) 2.055 4.086 ( -6.391 -0.201 0.000) 6.394 4.804 ( 16.552 3.090 0.000) 16.839 5.186 ( 4.083 6.260 0.000) 7.474 11.576 ( 8.985 -21.777 0.000) 23.558 11.829 ( 22.058 -17.158 0.000) 27.945 13.300 ( -32.097 -19.181 0.000) 37.392 14.313 ( -29.193 -32.735 0.000) 43.861 18.353 ( 7.334 26.945 0.000) 27.926 18.383 ( 8.513 20.592 0.000) 22.282 ======================= Grid point 31 (17/112) ======================= q-point: ( 0.42 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.305 ( 9.049 1.728 0.000) 9.213 2.357 ( 3.995 -2.389 0.000) 4.655 2.606 ( 4.903 0.133 0.000) 4.905 2.628 ( 7.324 3.110 0.000) 7.957 2.968 ( 6.362 6.156 0.000) 8.852 3.225 ( -5.857 6.055 0.000) 8.424 3.257 ( 2.864 9.853 0.000) 10.261 3.396 ( -5.832 10.120 0.000) 11.680 3.796 ( 1.026 0.792 0.000) 1.296 3.940 ( -6.931 0.150 0.000) 6.933 5.087 ( 10.797 3.232 0.000) 11.270 5.256 ( 1.910 5.725 0.000) 6.035 11.799 ( 14.173 -16.736 0.000) 21.931 12.379 ( 29.913 -30.689 0.000) 42.855 12.679 ( -28.041 -17.421 0.000) 33.012 13.683 ( -31.981 -35.351 0.000) 47.671 18.471 ( 4.235 27.074 0.000) 27.403 18.503 ( 3.305 23.115 0.000) 23.350 ======================= Grid point 32 (18/112) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.384 ( -0.619 -2.554 0.000) 2.628 2.384 ( 0.619 -2.554 0.000) 2.628 2.705 ( -1.412 2.361 0.000) 2.751 2.705 ( 1.412 2.361 0.000) 2.751 3.101 ( -6.329 6.480 0.000) 9.058 3.101 ( 6.329 6.480 0.000) 9.058 3.302 ( -2.850 11.155 0.000) 11.513 3.302 ( 2.850 11.155 0.000) 11.513 3.834 ( -3.201 0.366 0.000) 3.222 3.834 ( 3.201 0.366 0.000) 3.222 5.239 ( -3.966 4.264 0.000) 5.823 5.239 ( 3.966 4.264 0.000) 5.823 12.167 ( -21.717 -16.433 0.000) 27.234 12.167 ( 21.717 -16.433 0.000) 27.234 13.021 ( -32.338 -35.206 0.000) 47.804 13.021 ( 32.338 -35.206 0.000) 47.804 18.525 ( -0.975 25.510 0.000) 25.529 18.525 ( 0.975 25.510 0.000) 25.529 ======================= Grid point 42 (19/112) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.882 ( 15.677 15.677 0.000) 22.170 2.005 ( 12.025 12.025 0.000) 17.006 2.448 ( 3.742 3.742 0.000) 5.292 2.551 ( -2.774 -2.774 0.000) 3.923 2.858 ( 6.554 6.554 0.000) 9.268 3.184 ( 7.239 7.239 0.000) 10.238 3.445 ( -0.957 -0.957 0.000) 1.353 3.659 ( 2.265 2.265 0.000) 3.203 3.829 ( -0.081 -0.081 0.000) 0.115 4.156 ( -2.445 -2.445 0.000) 3.458 4.622 ( 13.561 13.561 0.000) 19.177 5.220 ( 5.604 5.604 0.000) 7.925 11.048 ( -5.323 -5.323 0.000) 7.528 11.564 ( 0.285 0.285 0.000) 0.403 13.439 ( -28.862 -28.862 0.000) 40.817 14.266 ( -30.468 -30.468 0.000) 43.088 18.510 ( 15.692 15.692 0.000) 22.191 18.579 ( 16.358 16.358 0.000) 23.134 ======================= Grid point 43 (20/112) ======================= q-point: ( 0.33 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.186 ( 12.188 8.778 0.000) 15.019 2.229 ( 8.372 3.802 0.000) 9.195 2.541 ( 2.867 1.287 0.000) 3.142 2.566 ( 7.839 6.345 0.000) 10.085 2.967 ( 4.923 4.987 0.000) 7.008 3.330 ( 6.582 7.647 0.000) 10.090 3.406 ( -2.679 2.169 0.000) 3.447 3.662 ( -2.601 5.311 0.000) 5.913 3.804 ( -0.960 -0.169 0.000) 0.975 4.070 ( -5.639 -1.502 0.000) 5.836 4.927 ( 14.878 9.020 0.000) 17.399 5.333 ( 4.864 7.689 0.000) 9.098 11.078 ( 7.611 -20.407 0.000) 21.780 11.648 ( 8.261 -5.054 0.000) 9.685 12.829 ( -29.768 -25.995 0.000) 39.521 13.624 ( -32.159 -33.877 0.000) 46.710 18.783 ( 10.828 17.865 0.000) 20.890 18.840 ( 9.437 20.006 0.000) 22.121 ======================= Grid point 44 (21/112) ======================= q-point: ( 0.42 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.326 ( 2.549 0.283 0.000) 2.565 2.332 ( 2.274 -0.158 0.000) 2.280 2.685 ( 8.972 7.340 0.000) 11.592 2.735 ( 7.061 7.235 0.000) 10.110 3.083 ( 6.501 4.833 0.000) 8.101 3.336 ( -4.330 4.668 0.000) 6.367 3.441 ( 4.158 7.873 0.000) 8.904 3.576 ( -4.554 7.019 0.000) 8.367 3.803 ( 0.622 -0.366 0.000) 0.722 3.942 ( -6.360 -0.067 0.000) 6.361 5.195 ( 10.829 7.367 0.000) 13.097 5.397 ( 0.911 7.744 0.000) 7.797 11.335 ( 16.841 -25.289 0.000) 30.384 11.910 ( 17.524 -16.196 0.000) 23.862 12.247 ( -26.736 -23.991 0.000) 35.922 12.965 ( -31.617 -33.859 0.000) 46.325 18.951 ( 5.525 19.855 0.000) 20.609 18.976 ( 4.111 21.547 0.000) 21.935 ======================= Grid point 45 (22/112) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.349 ( -0.203 -0.871 0.000) 0.894 2.349 ( 0.203 -0.871 0.000) 0.894 2.802 ( -1.262 6.864 0.000) 6.979 2.802 ( 1.262 6.864 0.000) 6.979 3.223 ( -6.631 5.265 0.000) 8.467 3.223 ( 6.631 5.265 0.000) 8.467 3.505 ( -2.579 8.305 0.000) 8.696 3.505 ( 2.579 8.305 0.000) 8.696 3.838 ( -3.282 -0.032 0.000) 3.282 3.838 ( 3.282 -0.032 0.000) 3.282 5.358 ( -4.908 7.253 0.000) 8.758 5.358 ( 4.908 7.253 0.000) 8.758 11.742 ( -22.528 -24.028 0.000) 32.937 11.742 ( 22.528 -24.028 0.000) 32.937 12.363 ( -26.411 -28.058 0.000) 38.533 12.363 ( 26.411 -28.058 0.000) 38.533 19.012 ( -0.582 21.284 0.000) 21.291 19.012 ( 0.582 21.284 0.000) 21.291 ======================= Grid point 56 (23/112) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.301 ( 2.519 2.519 0.000) 3.562 2.302 ( 2.948 2.948 0.000) 4.169 2.665 ( 10.059 10.059 0.000) 14.225 2.737 ( 9.519 9.519 0.000) 13.461 3.058 ( 4.343 4.343 0.000) 6.142 3.432 ( 0.385 0.385 0.000) 0.544 3.471 ( 6.065 6.065 0.000) 8.578 3.738 ( 1.515 1.515 0.000) 2.143 3.762 ( -2.659 -2.659 0.000) 3.761 4.021 ( -3.401 -3.401 0.000) 4.809 5.150 ( 11.776 11.776 0.000) 16.654 5.477 ( 5.816 5.816 0.000) 8.225 10.824 ( -3.894 -3.894 0.000) 5.506 11.588 ( -0.576 -0.576 0.000) 0.815 12.278 ( -26.923 -26.923 0.000) 38.076 12.940 ( -32.764 -32.764 0.000) 46.336 19.098 ( 12.674 12.674 0.000) 17.924 19.166 ( 11.975 11.975 0.000) 16.935 ======================= Grid point 57 (24/112) ======================= q-point: ( 0.42 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.331 ( 0.978 0.450 0.000) 1.076 2.343 ( 1.015 0.968 0.000) 1.402 2.870 ( 8.281 9.748 0.000) 12.791 2.910 ( 6.208 9.299 0.000) 11.181 3.165 ( 6.394 3.295 0.000) 7.193 3.413 ( -2.740 2.737 0.000) 3.872 3.577 ( 4.221 5.454 0.000) 6.897 3.677 ( -2.900 2.837 0.000) 4.057 3.784 ( 1.546 -0.985 0.000) 1.833 3.932 ( -5.037 -0.986 0.000) 5.133 5.374 ( 9.481 9.416 0.000) 13.362 5.553 ( 1.211 6.879 0.000) 6.984 10.915 ( 12.106 -13.719 0.000) 18.297 11.638 ( 5.881 -11.150 0.000) 12.606 11.751 ( -24.457 -23.058 0.000) 33.613 12.310 ( -27.670 -30.162 0.000) 40.931 19.298 ( 6.845 13.891 0.000) 15.486 19.338 ( 5.049 13.728 0.000) 14.627 ======================= Grid point 58 (25/112) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.347 ( -0.465 0.511 0.000) 0.691 2.347 ( 0.465 0.511 0.000) 0.691 2.966 ( -0.884 8.584 0.000) 8.630 2.966 ( 0.884 8.584 0.000) 8.630 3.309 ( -6.908 2.977 0.000) 7.522 3.309 ( 6.908 2.977 0.000) 7.522 3.639 ( -1.866 5.023 0.000) 5.359 3.639 ( 1.866 5.023 0.000) 5.359 3.834 ( -3.903 -0.299 0.000) 3.914 3.834 ( 3.903 -0.299 0.000) 3.914 5.519 ( -4.483 7.965 0.000) 9.140 5.519 ( 4.483 7.965 0.000) 9.140 11.275 ( -21.645 -19.350 0.000) 29.033 11.275 ( 21.645 -19.350 0.000) 29.033 11.856 ( -16.135 -22.280 0.000) 27.509 11.856 ( 16.135 -22.280 0.000) 27.509 19.378 ( -1.005 14.324 0.000) 14.359 19.378 ( 1.005 14.324 0.000) 14.359 ======================= Grid point 70 (26/112) ======================= q-point: ( 0.42 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.346 ( 0.923 0.923 0.000) 1.306 2.361 ( 0.581 0.581 0.000) 0.822 3.046 ( 6.708 6.708 0.000) 9.487 3.082 ( 6.354 6.354 0.000) 8.986 3.229 ( 3.686 3.686 0.000) 5.213 3.427 ( -2.052 -2.052 0.000) 2.903 3.670 ( 3.703 3.703 0.000) 5.236 3.711 ( 1.551 1.551 0.000) 2.193 3.782 ( 0.664 0.664 0.000) 0.940 3.895 ( -2.787 -2.787 0.000) 3.942 5.553 ( 7.441 7.441 0.000) 10.523 5.657 ( 2.858 2.858 0.000) 4.042 10.807 ( 3.096 3.096 0.000) 4.378 11.338 ( -17.515 -17.515 0.000) 24.770 11.460 ( -5.571 -5.571 0.000) 7.879 11.754 ( -22.800 -22.800 0.000) 32.244 19.515 ( 7.301 7.301 0.000) 10.325 19.541 ( 6.217 6.217 0.000) 8.792 ======================= Grid point 71 (27/112) ======================= q-point: (-0.50 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.362 ( -0.469 0.765 0.000) 0.897 2.362 ( 0.469 0.765 0.000) 0.897 3.130 ( -1.356 6.883 0.000) 7.015 3.130 ( 1.356 6.883 0.000) 7.015 3.336 ( -5.929 -0.391 0.000) 5.942 3.336 ( 5.929 -0.391 0.000) 5.942 3.724 ( -1.272 3.593 0.000) 3.811 3.724 ( 1.272 3.593 0.000) 3.811 3.824 ( -3.596 -0.875 0.000) 3.700 3.824 ( 3.596 -0.875 0.000) 3.700 5.659 ( -2.667 5.149 0.000) 5.799 5.659 ( 2.667 5.149 0.000) 5.799 11.006 ( -14.653 -6.686 0.000) 16.106 11.006 ( 14.653 -6.686 0.000) 16.106 11.451 ( -6.112 -16.426 0.000) 17.526 11.451 ( 6.112 -16.426 0.000) 17.526 19.597 ( -0.665 7.049 0.000) 7.080 19.597 ( 0.665 7.049 0.000) 7.080 ======================= Grid point 90 (28/112) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.371 ( 0.000 0.000 0.000) 0.000 2.371 ( 0.000 0.000 0.000) 0.000 3.217 ( 0.000 0.000 0.000) 0.000 3.217 ( 0.000 0.000 0.000) 0.000 3.316 ( 0.000 0.000 0.000) 0.000 3.316 ( 0.000 0.000 0.000) 0.000 3.783 ( 0.000 0.000 0.000) 0.000 3.783 ( 0.000 0.000 0.000) 0.000 3.795 ( -0.000 -0.000 0.000) 0.000 3.795 ( 0.000 0.000 0.000) 0.000 5.714 ( 0.000 0.000 0.000) 0.000 5.714 ( 0.000 0.000 0.000) 0.000 10.960 ( 0.000 0.000 0.000) 0.000 10.960 ( 0.000 0.000 0.000) 0.000 11.256 ( 0.000 0.000 0.000) 0.000 11.256 ( 0.000 0.000 0.000) 0.000 19.669 ( 0.000 0.000 0.000) 0.000 19.669 ( 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: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.383 ( 0.000 0.000 19.052) 19.052 0.383 ( 0.000 0.000 19.052) 19.052 0.424 ( -0.000 -0.000 21.231) 21.231 2.305 ( -0.000 0.000 -3.267) 3.267 2.305 ( 0.000 0.000 -3.267) 3.267 3.349 ( 0.000 0.000 1.989) 1.989 3.349 ( 0.000 -0.000 1.989) 1.989 3.598 ( 0.000 0.000 -1.056) 1.056 3.598 ( 0.000 0.000 -1.056) 1.056 3.666 ( -0.000 -0.000 -11.623) 11.623 4.104 ( -0.000 -0.000 6.250) 6.250 5.458 ( -0.000 -0.000 1.118) 1.118 11.302 ( 0.000 0.000 0.421) 0.421 11.302 ( -0.000 0.000 0.421) 0.421 11.730 ( -0.000 0.000 -0.391) 0.391 16.215 ( -0.000 -0.000 -0.319) 0.319 16.215 ( 0.000 0.000 -0.319) 0.319 18.509 ( -0.000 -0.000 0.063) 0.063 ======================= Grid point 170 (30/112) ======================= q-point: ( 0.08 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.429 ( 13.630 0.000 5.326) 14.634 0.739 ( 25.813 0.000 9.696) 27.574 1.032 ( 37.208 0.000 10.412) 38.637 2.332 ( 2.545 0.000 -3.260) 4.135 2.587 ( 12.500 0.000 -16.860) 20.988 3.101 ( -16.021 0.000 1.322) 16.075 3.337 ( -1.159 0.000 1.936) 2.256 3.577 ( -2.113 0.000 -1.001) 2.338 3.589 ( 1.631 0.000 3.053) 3.461 3.664 ( 7.165 0.000 -1.086) 7.247 4.021 ( 2.979 0.000 12.724) 13.068 5.375 ( -5.876 0.000 -0.716) 5.920 11.403 ( 9.842 0.000 0.353) 9.848 11.720 ( -0.647 0.000 -0.560) 0.856 14.179 ( 117.286 0.000 -102.617) 155.841 16.146 ( -6.656 0.000 -0.308) 6.663 16.172 ( -1.701 0.000 -4.747) 5.043 18.005 ( -29.184 0.000 20.145) 35.461 ======================= Grid point 171 (31/112) ======================= q-point: ( 0.17 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.796 ( 20.839 0.000 -5.545) 21.564 1.281 ( 26.002 0.000 5.293) 26.535 1.775 ( 33.571 0.000 5.245) 33.979 2.407 ( 4.705 0.000 -3.193) 5.686 2.707 ( 0.123 0.000 -11.781) 11.782 2.886 ( -5.402 0.000 0.584) 5.433 3.302 ( -2.328 0.000 1.753) 2.914 3.513 ( -4.144 0.000 -0.836) 4.227 3.639 ( 2.930 0.000 1.585) 3.331 3.873 ( 10.382 0.000 -4.162) 11.185 4.182 ( 12.604 0.000 11.078) 16.781 5.229 ( -7.864 0.000 -0.606) 7.887 11.698 ( 18.666 0.000 0.179) 18.667 11.710 ( 0.032 0.000 -0.387) 0.389 15.053 ( -13.425 0.000 -9.806) 16.625 15.944 ( -13.096 0.000 -0.282) 13.099 16.486 ( 31.212 0.000 -40.246) 50.930 17.675 ( -3.996 0.000 12.525) 13.147 ======================= Grid point 172 (32/112) ======================= q-point: ( 0.25 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.249 ( 22.826 0.000 -10.153) 24.983 1.782 ( 22.719 0.000 3.426) 22.976 2.351 ( 21.290 0.000 3.741) 21.616 2.520 ( 6.231 0.000 -2.956) 6.896 2.671 ( -1.281 0.000 -7.530) 7.638 2.826 ( -1.721 0.000 1.434) 2.241 3.242 ( -3.544 0.000 1.378) 3.803 3.408 ( -6.029 0.000 -0.547) 6.054 3.701 ( 2.913 0.000 0.932) 3.058 4.027 ( 4.227 0.000 -5.802) 7.179 4.507 ( 17.574 0.000 8.541) 19.539 5.091 ( -4.460 0.000 0.864) 4.543 11.737 ( 3.025 0.000 -0.198) 3.031 12.154 ( 25.581 0.000 -0.028) 25.581 14.471 ( -35.336 0.000 5.215) 35.718 15.613 ( -19.082 0.000 -0.261) 19.084 17.052 ( 21.977 0.000 -24.542) 32.944 17.717 ( 5.312 0.000 4.961) 7.269 ======================= Grid point 173 (33/112) ======================= q-point: ( 0.33 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.711 ( 21.903 0.000 -12.422) 25.180 2.207 ( 18.799 0.000 2.283) 18.937 2.578 ( 2.687 0.000 4.075) 4.881 2.657 ( 7.045 0.000 -2.434) 7.454 2.688 ( 0.122 0.000 -2.669) 2.672 2.847 ( 4.828 0.000 -2.039) 5.241 3.155 ( -4.958 0.000 0.724) 5.010 3.267 ( -7.660 0.000 -0.089) 7.660 3.752 ( 2.071 0.000 1.183) 2.385 4.034 ( -3.357 0.000 -4.182) 5.363 4.848 ( 14.891 0.000 6.149) 16.111 5.079 ( 3.082 0.000 1.962) 3.653 11.851 ( 8.508 0.000 0.018) 8.508 12.727 ( 30.007 0.000 -0.194) 30.008 13.735 ( -35.345 0.000 3.851) 35.554 15.168 ( -24.333 0.000 -0.260) 24.334 17.405 ( 13.476 0.000 -10.567) 17.125 17.819 ( 3.671 0.000 1.440) 3.944 ======================= Grid point 174 (34/112) ======================= q-point: ( 0.42 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.123 ( 17.680 0.000 -12.163) 21.460 2.553 ( 15.138 0.000 1.351) 15.198 2.564 ( -4.453 0.000 1.466) 4.688 2.700 ( 3.468 0.000 -0.166) 3.472 2.804 ( 7.219 0.000 -1.583) 7.391 2.904 ( -1.020 0.000 -3.821) 3.954 3.031 ( -7.678 0.000 -0.067) 7.678 3.102 ( -8.023 0.000 0.398) 8.033 3.790 ( 1.827 0.000 1.550) 2.396 3.930 ( -5.528 0.000 -0.563) 5.557 5.094 ( 8.798 0.000 4.462) 9.865 5.167 ( 4.082 0.000 2.497) 4.785 12.098 ( 15.775 0.000 0.341) 15.779 13.056 ( -30.510 0.000 2.025) 30.577 13.364 ( 31.787 0.000 -0.282) 31.788 14.625 ( -28.496 0.000 -0.280) 28.498 17.631 ( 8.967 0.000 -3.949) 9.799 17.847 ( -1.085 0.000 -0.057) 1.087 ======================= Grid point 175 (35/112) ======================= q-point: (-0.50 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.412 ( -10.468 0.000 -6.511) 12.328 2.412 ( 10.468 0.000 -6.511) 12.328 2.814 ( -6.470 0.000 -1.325) 6.604 2.814 ( 6.470 0.000 -1.325) 6.604 2.829 ( -11.824 0.000 0.445) 11.833 2.829 ( 11.824 0.000 0.445) 11.833 2.950 ( -7.102 0.000 -0.453) 7.117 2.950 ( 7.102 0.000 -0.453) 7.117 3.838 ( -3.248 0.000 1.481) 3.570 3.838 ( 3.248 0.000 1.481) 3.570 5.200 ( -1.544 0.000 3.294) 3.638 5.200 ( 1.544 0.000 3.294) 3.638 12.501 ( -23.545 0.000 0.930) 23.564 12.501 ( 23.545 0.000 0.930) 23.564 14.012 ( -31.140 0.000 -0.299) 31.142 14.012 ( 31.140 0.000 -0.299) 31.142 17.778 ( -5.424 0.000 -1.277) 5.572 17.778 ( 5.424 0.000 -1.277) 5.572 ======================= Grid point 183 (36/112) ======================= q-point: ( 0.08 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.563 ( 11.391 11.391 0.566) 16.119 0.816 ( 15.232 15.232 7.740) 22.890 1.429 ( 27.978 27.978 7.468) 40.265 2.305 ( 0.143 0.143 -3.036) 3.043 2.722 ( 7.594 7.594 -15.595) 18.935 2.958 ( -8.694 -8.694 0.595) 12.309 3.441 ( 3.356 3.356 1.460) 4.966 3.562 ( 0.178 0.178 3.110) 3.120 3.594 ( 0.583 0.583 -1.092) 1.369 3.701 ( 5.797 5.797 -0.641) 8.224 4.047 ( 3.223 3.223 10.644) 11.579 5.324 ( -4.694 -4.694 -0.874) 6.695 11.231 ( -2.265 -2.265 1.059) 3.374 11.745 ( -0.411 -0.411 -0.366) 0.688 14.990 ( 36.629 36.629 -57.813) 77.626 15.997 ( -10.697 -10.697 -0.477) 15.136 16.298 ( 14.929 14.929 -22.772) 31.053 17.846 ( -9.507 -9.507 16.823) 21.535 ======================= Grid point 184 (37/112) ======================= q-point: ( 0.17 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.881 ( 19.067 8.354 -6.213) 21.724 1.262 ( 24.854 2.508 4.608) 25.401 2.008 ( 26.923 18.143 4.657) 32.798 2.349 ( 3.691 -2.980 -2.975) 5.600 2.766 ( -4.141 -0.241 -8.656) 9.599 2.864 ( 0.681 2.242 -1.005) 2.550 3.418 ( -3.246 8.276 1.259) 8.979 3.543 ( -2.950 1.883 0.313) 3.514 3.638 ( 3.351 1.397 -0.037) 3.631 3.912 ( 11.210 4.248 -3.112) 12.385 4.180 ( 10.828 -0.010 9.507) 14.410 5.203 ( -6.446 -2.321 -0.321) 6.859 11.385 ( 15.267 -18.119 0.963) 23.713 11.724 ( -0.781 -2.651 -0.315) 2.781 15.008 ( -23.968 -8.493 0.695) 25.438 15.740 ( -14.679 -16.959 -0.577) 22.437 16.853 ( 30.640 29.946 -38.810) 57.808 17.770 ( 2.164 8.495 8.534) 12.234 ======================= Grid point 185 (38/112) ======================= q-point: ( 0.25 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.308 ( 21.960 6.028 -9.762) 24.777 1.761 ( 23.135 -0.254 3.156) 23.350 2.435 ( 5.242 -2.827 -1.477) 6.136 2.480 ( 17.084 8.526 1.609) 19.161 2.687 ( -2.644 -1.876 -3.978) 5.132 2.886 ( 1.562 6.568 -0.369) 6.762 3.337 ( -4.627 7.017 0.776) 8.441 3.461 ( -4.924 5.270 0.275) 7.217 3.706 ( 3.029 0.805 0.362) 3.154 4.059 ( 2.977 3.150 -5.207) 6.775 4.491 ( 17.668 -1.416 7.558) 19.269 5.097 ( -2.806 0.885 0.988) 3.104 11.693 ( 5.061 -4.421 -0.019) 6.720 11.842 ( 21.679 -24.935 0.341) 33.043 14.363 ( -35.409 -10.865 5.666) 37.469 15.381 ( -20.490 -20.604 -0.335) 29.060 17.372 ( 19.869 26.787 -21.900) 39.899 17.879 ( 6.938 14.121 3.812) 16.189 ======================= Grid point 186 (39/112) ======================= q-point: ( 0.33 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.754 ( 21.062 4.424 -11.496) 24.400 2.191 ( 18.577 -0.774 2.530) 18.764 2.519 ( 3.354 -3.642 -0.451) 4.972 2.647 ( -1.202 -3.598 -1.650) 4.136 2.725 ( 7.231 6.052 1.663) 9.575 2.956 ( 4.638 8.590 -2.316) 10.033 3.229 ( -5.886 5.714 0.225) 8.207 3.346 ( -6.219 7.484 0.826) 9.766 3.758 ( 2.030 0.608 0.900) 2.302 4.041 ( -4.170 0.741 -3.854) 5.726 4.838 ( 15.317 -0.741 5.411) 16.261 5.109 ( 3.515 3.051 1.917) 5.034 11.799 ( 7.635 -5.231 -0.031) 9.255 12.396 ( 29.991 -28.282 0.167) 41.223 13.635 ( -34.785 -9.829 3.744) 36.341 14.906 ( -25.758 -23.466 -0.283) 34.845 17.691 ( 12.107 24.611 -10.000) 29.194 18.006 ( 4.746 16.386 1.252) 17.106 ======================= Grid point 187 (40/112) ======================= q-point: ( 0.42 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.142 ( 16.133 2.148 -10.742) 19.501 2.482 ( 4.712 -4.183 3.174) 7.055 2.571 ( 5.255 -0.235 -1.918) 5.599 2.653 ( 3.132 -3.364 -0.385) 4.612 2.858 ( 6.129 5.071 0.542) 7.974 3.013 ( 0.546 8.930 -3.955) 9.782 3.098 ( -6.694 5.570 -0.219) 8.711 3.209 ( -7.039 9.288 1.114) 11.707 3.793 ( 1.693 0.353 1.302) 2.165 3.930 ( -5.603 -0.006 -0.700) 5.646 5.094 ( 9.361 0.213 4.026) 10.192 5.194 ( 3.489 2.659 2.420) 5.010 12.030 ( 15.151 -6.786 0.275) 16.604 12.965 ( -28.393 -9.315 1.772) 29.934 13.040 ( 30.644 -27.992 0.149) 41.505 14.335 ( -29.766 -25.964 -0.236) 39.499 17.891 ( 7.734 22.661 -4.075) 24.289 18.057 ( 0.089 18.425 -0.158) 18.426 ======================= Grid point 188 (41/112) ======================= q-point: (-0.50 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.395 ( -8.609 -1.258 -4.840) 9.956 2.395 ( 8.609 -1.258 -4.840) 9.956 2.703 ( -1.798 -3.867 -0.938) 4.367 2.703 ( 1.798 -3.867 -0.938) 4.367 2.961 ( -4.807 6.465 -0.618) 8.080 2.961 ( 4.807 6.465 -0.618) 8.080 3.070 ( -5.640 10.253 -0.327) 11.707 3.070 ( 5.640 10.253 -0.327) 11.707 3.839 ( -3.122 0.069 1.222) 3.353 3.839 ( 3.122 0.069 1.222) 3.353 5.213 ( -2.217 1.383 3.088) 4.045 5.213 ( 2.217 1.383 3.088) 4.045 12.421 ( -23.062 -7.807 0.873) 24.363 12.421 ( 23.062 -7.807 0.873) 24.363 13.700 ( -32.040 -27.767 -0.158) 42.398 13.700 ( 32.040 -27.767 -0.158) 42.398 18.013 ( -4.189 20.576 -1.476) 21.050 18.013 ( 4.189 20.576 -1.476) 21.050 ======================= Grid point 197 (42/112) ======================= q-point: ( 0.17 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.132 ( 15.798 15.798 -7.553) 23.584 1.453 ( 15.342 15.342 3.435) 21.968 2.333 ( 1.343 1.343 -2.572) 3.197 2.393 ( 17.712 17.712 2.858) 25.211 2.694 ( -4.046 -4.046 -2.764) 6.355 2.955 ( 4.175 4.175 -2.380) 6.366 3.509 ( -1.587 -1.587 1.160) 2.526 3.560 ( 2.525 2.525 0.241) 3.579 3.721 ( 3.570 3.570 -2.790) 5.769 4.086 ( 12.151 12.151 0.234) 17.185 4.194 ( 2.610 2.610 5.696) 6.787 5.151 ( -2.161 -2.161 0.412) 3.084 11.175 ( -0.775 -0.775 1.814) 2.119 11.651 ( -3.679 -3.679 -0.311) 5.212 14.645 ( -25.902 -25.902 6.438) 37.193 15.337 ( -21.481 -21.481 -0.605) 30.384 17.480 ( 28.118 28.118 -27.141) 48.144 17.984 ( 11.582 11.582 3.574) 16.764 ======================= Grid point 198 (43/112) ======================= q-point: ( 0.25 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.501 ( 19.518 12.710 -8.612) 24.833 1.826 ( 19.580 6.992 2.776) 20.975 2.390 ( 3.867 -0.165 -2.205) 4.455 2.603 ( -1.347 -2.730 -2.588) 3.996 2.713 ( 9.545 9.277 2.963) 13.636 3.036 ( 4.530 7.308 -0.369) 8.606 3.441 ( -4.211 2.824 0.670) 5.114 3.588 ( -0.756 4.981 0.523) 5.065 3.756 ( 0.957 4.002 -1.365) 4.335 4.152 ( -2.160 5.133 -1.232) 5.704 4.473 ( 18.682 1.123 3.758) 19.089 5.139 ( 1.454 3.432 1.291) 3.944 11.326 ( 13.567 -20.403 1.223) 24.533 11.612 ( 1.295 -4.202 -0.073) 4.398 14.021 ( -33.351 -22.297 5.332) 40.470 14.864 ( -24.973 -28.191 -0.443) 37.664 17.958 ( 18.614 27.449 -15.657) 36.675 18.216 ( 10.584 17.395 1.616) 20.426 ======================= Grid point 199 (44/112) ======================= q-point: ( 0.33 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 506 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.899 ( 18.445 9.630 -9.005) 22.673 2.201 ( 15.830 1.930 2.743) 16.181 2.482 ( 5.176 0.577 -1.302) 5.368 2.569 ( -1.049 -3.389 -0.672) 3.611 2.864 ( 5.656 6.729 1.671) 8.947 3.143 ( 5.058 8.986 -1.622) 10.438 3.343 ( -5.372 5.025 0.337) 7.364 3.530 ( -4.356 8.802 1.545) 9.941 3.779 ( 1.204 1.441 0.063) 1.879 4.062 ( -6.122 1.167 -2.238) 6.622 4.839 ( 16.264 1.617 3.234) 16.661 5.205 ( 4.278 6.216 1.844) 7.768 11.574 ( 8.834 -21.547 -0.213) 23.289 11.837 ( 22.003 -17.273 0.805) 27.984 13.333 ( -32.994 -19.478 3.283) 38.455 14.310 ( -29.122 -32.708 -0.281) 43.795 18.255 ( 10.974 27.631 -8.403) 30.895 18.401 ( 7.144 20.498 0.660) 21.717 ======================= Grid point 200 (45/112) ======================= q-point: ( 0.42 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.214 ( 11.519 4.586 -6.781) 14.132 2.409 ( 2.864 -2.737 2.952) 4.940 2.580 ( 4.852 0.836 -2.068) 5.340 2.621 ( 6.234 1.876 -0.942) 6.578 2.979 ( 5.853 6.163 0.892) 8.546 3.220 ( 1.505 10.516 -2.886) 11.008 3.223 ( -4.903 6.049 -0.353) 7.795 3.425 ( -5.761 10.589 2.270) 12.266 3.802 ( 1.197 0.421 0.630) 1.416 3.931 ( -5.930 0.123 -0.900) 5.999 5.117 ( 10.594 2.464 2.828) 11.238 5.278 ( 2.074 5.570 2.189) 6.334 11.800 ( 14.435 -16.870 0.044) 22.203 12.382 ( 29.633 -30.495 0.370) 42.523 12.698 ( -28.591 -17.565 1.784) 33.603 13.682 ( -31.901 -35.299 -0.139) 47.578 18.425 ( 5.952 26.986 -4.197) 27.951 18.501 ( 2.510 22.982 -0.465) 23.123 ======================= Grid point 201 (46/112) ======================= q-point: (-0.50 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.373 ( -4.713 -0.842 -1.192) 4.933 2.373 ( 4.713 -0.842 -1.192) 4.933 2.680 ( -1.956 1.870 -2.286) 3.543 2.680 ( 1.956 1.870 -2.286) 3.543 3.097 ( -5.739 6.660 -0.406) 8.801 3.097 ( 5.739 6.660 -0.406) 8.801 3.302 ( -5.619 11.412 -0.015) 12.720 3.302 ( 5.619 11.412 -0.015) 12.720 3.840 ( -2.872 -0.006 0.582) 2.931 3.840 ( 2.872 -0.006 0.582) 2.931 5.264 ( -3.799 3.881 2.501) 5.979 5.264 ( 3.799 3.881 2.501) 5.979 12.175 ( -22.132 -16.517 0.722) 27.625 12.175 ( 22.132 -16.517 0.722) 27.625 13.022 ( -32.201 -35.117 0.068) 47.646 13.022 ( 32.201 -35.117 0.068) 47.646 18.506 ( -1.911 25.285 -1.891) 25.428 18.506 ( 1.911 25.285 -1.891) 25.428 ======================= Grid point 211 (47/112) ======================= q-point: ( 0.25 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.808 ( 16.445 16.445 -7.168) 24.336 2.030 ( 11.861 11.861 2.473) 16.956 2.430 ( 4.006 4.006 -1.884) 5.971 2.544 ( -2.204 -2.204 -0.723) 3.199 2.879 ( 6.262 6.262 1.770) 9.031 3.181 ( 6.825 6.825 -0.137) 9.653 3.461 ( -0.532 -0.532 1.653) 1.816 3.656 ( 2.179 2.179 -0.298) 3.095 3.809 ( 0.461 0.461 -2.024) 2.127 4.180 ( -3.060 -3.060 2.287) 4.895 4.625 ( 13.530 13.530 0.269) 19.136 5.236 ( 5.718 5.718 1.568) 8.237 11.057 ( -5.705 -5.705 0.827) 8.111 11.566 ( 0.419 0.419 0.213) 0.630 13.479 ( -29.590 -29.590 3.983) 42.036 14.263 ( -30.378 -30.378 -0.350) 42.963 18.439 ( 19.330 19.330 -9.179) 28.837 18.551 ( 14.657 14.657 -0.461) 20.734 ======================= Grid point 212 (48/112) ======================= q-point: ( 0.33 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.128 ( 13.181 11.695 -5.093) 18.342 2.258 ( 9.311 3.163 2.197) 10.076 2.531 ( 1.634 0.373 -0.754) 1.838 2.556 ( 8.228 6.611 -1.041) 10.606 2.985 ( 4.825 5.039 1.596) 7.157 3.305 ( 4.883 6.531 -1.860) 8.364 3.432 ( -2.098 3.782 1.980) 4.757 3.667 ( -1.468 4.691 0.572) 4.949 3.800 ( -0.424 -0.040 -0.532) 0.682 4.072 ( -6.676 -0.835 0.137) 6.730 4.936 ( 15.207 8.203 0.871) 17.300 5.352 ( 4.938 7.646 1.766) 9.272 11.079 ( 7.343 -20.438 0.103) 21.718 11.652 ( 8.307 -5.191 0.398) 9.804 12.856 ( -30.365 -26.323 2.618) 40.272 13.622 ( -32.094 -33.824 -0.187) 46.628 18.754 ( 11.686 20.347 -5.168) 24.027 18.801 ( 9.687 18.020 -1.447) 20.510 ======================= Grid point 213 (49/112) ======================= q-point: ( 0.42 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.301 ( 4.616 3.263 -1.171) 5.773 2.371 ( 1.505 -1.013 2.549) 3.129 2.648 ( 8.713 6.811 -3.369) 11.561 2.725 ( 6.609 7.450 -0.966) 10.005 3.095 ( 6.053 4.993 1.109) 7.925 3.333 ( -3.551 4.656 -0.274) 5.862 3.420 ( 2.730 8.627 -1.618) 9.192 3.608 ( -3.909 6.907 2.714) 8.388 3.803 ( 0.713 -0.539 0.007) 0.894 3.933 ( -6.245 -0.041 -0.878) 6.307 5.210 ( 11.026 6.706 1.376) 12.979 5.416 ( 0.893 7.535 1.827) 7.805 11.335 ( 16.989 -25.252 -0.025) 30.435 11.914 ( 17.427 -16.340 0.352) 23.892 12.263 ( -27.219 -24.083 1.548) 36.377 12.965 ( -31.549 -33.856 -0.068) 46.278 18.928 ( 5.558 21.189 -3.446) 22.175 18.946 ( 4.527 19.986 -1.660) 20.560 ======================= Grid point 214 (50/112) ======================= q-point: (-0.50 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.362 ( -1.767 -0.159 1.294) 2.196 2.362 ( 1.767 -0.159 1.294) 2.196 2.777 ( -2.169 7.194 -2.462) 7.907 2.777 ( 2.169 7.194 -2.462) 7.907 3.224 ( -6.210 5.517 0.005) 8.307 3.224 ( 6.210 5.517 0.005) 8.307 3.509 ( -5.370 8.484 0.456) 10.051 3.509 ( 5.370 8.484 0.456) 10.051 3.837 ( -2.963 -0.295 -0.061) 2.978 3.837 ( 2.963 -0.295 -0.061) 2.978 5.375 ( -5.024 6.830 1.688) 8.645 5.375 ( 5.024 6.830 1.688) 8.645 11.749 ( -22.957 -24.051 0.596) 33.254 11.749 ( 22.957 -24.051 0.596) 33.254 12.364 ( -26.279 -28.097 0.131) 38.471 12.364 ( 26.279 -28.097 0.131) 38.471 18.988 ( -0.420 21.064 -2.339) 21.198 18.988 ( 0.420 21.064 -2.339) 21.198 ======================= Grid point 225 (51/112) ======================= q-point: ( 0.33 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.309 ( 4.363 4.363 0.635) 6.203 2.317 ( 2.895 2.895 1.494) 4.358 2.627 ( 9.287 9.287 -3.583) 13.614 2.732 ( 9.618 9.618 -0.504) 13.612 3.078 ( 4.408 4.408 1.820) 6.494 3.399 ( 2.642 2.642 -2.098) 4.285 3.505 ( 3.433 3.433 2.406) 5.419 3.733 ( 1.519 1.519 -0.470) 2.199 3.773 ( -1.775 -1.775 0.886) 2.662 4.020 ( -3.985 -3.985 -0.034) 5.635 5.151 ( 11.772 11.772 0.177) 16.649 5.494 ( 5.729 5.729 1.650) 8.268 10.824 ( -3.947 -3.947 -0.041) 5.582 11.590 ( -0.659 -0.659 0.179) 0.949 12.299 ( -27.195 -27.195 2.019) 38.513 12.938 ( -32.779 -32.779 -0.144) 46.357 19.087 ( 12.630 12.630 -1.707) 17.943 19.117 ( 12.272 12.272 -4.161) 17.847 ======================= Grid point 226 (52/112) ======================= q-point: ( 0.42 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.348 ( 1.269 1.597 1.730) 2.675 2.364 ( 1.006 0.339 2.179) 2.424 2.836 ( 9.094 10.320 -3.297) 14.145 2.903 ( 5.935 9.332 -0.681) 11.080 3.182 ( 6.015 3.525 1.563) 7.145 3.411 ( -2.021 2.799 -0.302) 3.466 3.567 ( 3.014 5.777 -0.512) 6.536 3.707 ( -2.228 2.854 2.557) 4.432 3.781 ( 1.465 -1.134 -0.187) 1.862 3.923 ( -5.133 -1.095 -1.004) 5.344 5.378 ( 9.705 9.148 0.453) 13.344 5.567 ( 1.027 6.642 1.384) 6.862 10.915 ( 12.273 -13.668 0.050) 18.370 11.638 ( 5.826 -11.278 0.060) 12.694 11.766 ( -24.794 -23.080 1.437) 33.905 12.308 ( -27.662 -30.284 -0.182) 41.016 19.281 ( 6.378 13.640 -1.828) 15.168 19.298 ( 5.592 13.759 -3.730) 15.314 ======================= Grid point 227 (53/112) ======================= q-point: (-0.50 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.368 ( -0.524 0.669 2.066) 2.234 2.368 ( 0.524 0.669 2.066) 2.234 2.950 ( -1.592 9.024 -1.620) 9.305 2.950 ( 1.592 9.024 -1.620) 9.305 3.316 ( -6.441 3.300 0.590) 7.261 3.316 ( 6.441 3.300 0.590) 7.261 3.645 ( -4.061 4.964 0.582) 6.440 3.645 ( 4.061 4.964 0.582) 6.440 3.830 ( -3.514 -0.363 -0.378) 3.553 3.830 ( 3.514 -0.363 -0.378) 3.553 5.529 ( -4.733 7.650 0.943) 9.045 5.529 ( 4.733 7.650 0.943) 9.045 11.281 ( -22.048 -19.294 0.630) 29.305 11.281 ( 22.048 -19.294 0.630) 29.305 11.855 ( -16.049 -22.417 -0.055) 27.570 11.855 ( 16.049 -22.417 -0.055) 27.570 19.350 ( -0.448 14.141 -2.746) 14.413 19.350 ( 0.449 14.141 -2.746) 14.413 ======================= Grid point 239 (54/112) ======================= q-point: ( 0.42 0.42 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.371 ( 0.835 0.835 2.476) 2.743 2.379 ( 0.705 0.705 1.827) 2.082 3.026 ( 7.385 7.385 -1.957) 10.625 3.073 ( 6.145 6.145 -0.968) 8.744 3.250 ( 3.739 3.739 1.999) 5.653 3.430 ( -1.531 -1.531 0.262) 2.181 3.660 ( 3.659 3.659 -0.319) 5.184 3.738 ( 0.977 0.977 2.197) 2.595 3.779 ( 0.723 0.723 -0.317) 1.071 3.884 ( -2.660 -2.660 -1.074) 3.912 5.555 ( 7.470 7.470 0.240) 10.566 5.666 ( 2.619 2.619 0.906) 3.813 10.810 ( 3.279 3.279 0.257) 4.645 11.352 ( -17.599 -17.599 1.388) 24.928 11.458 ( -5.666 -5.666 -0.145) 8.015 11.748 ( -22.935 -22.935 -0.497) 32.439 19.491 ( 6.943 6.943 -2.369) 10.101 19.504 ( 6.433 6.433 -3.564) 9.770 ======================= Grid point 240 (55/112) ======================= q-point: (-0.50 0.42 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.384 ( -0.293 0.749 2.146) 2.291 2.384 ( 0.293 0.749 2.146) 2.291 3.119 ( -1.496 6.926 -1.122) 7.173 3.119 ( 1.496 6.926 -1.122) 7.173 3.350 ( -5.418 0.048 1.385) 5.593 3.350 ( 5.418 0.048 1.385) 5.593 3.727 ( -2.410 3.402 0.303) 4.180 3.727 ( 2.410 3.402 0.303) 4.180 3.820 ( -3.172 -0.789 -0.340) 3.286 3.820 ( 3.172 -0.789 -0.340) 3.286 5.664 ( -2.851 4.993 0.471) 5.769 5.664 ( 2.851 4.993 0.471) 5.769 11.014 ( -15.040 -6.513 0.832) 16.411 11.014 ( 15.040 -6.513 0.832) 16.411 11.447 ( -5.943 -16.653 -0.396) 17.686 11.447 ( 5.943 -16.653 -0.396) 17.686 19.565 ( -0.345 6.943 -3.041) 7.587 19.565 ( 0.345 6.943 -3.041) 7.587 ======================= Grid point 259 (56/112) ======================= q-point: (-0.50 -0.50 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.392 ( 0.000 0.000 2.108) 2.108 2.392 ( 0.000 0.000 2.108) 2.108 3.202 ( 0.000 0.000 -1.486) 1.486 3.202 ( 0.000 0.000 -1.486) 1.486 3.339 ( 0.000 0.000 2.249) 2.249 3.339 ( 0.000 0.000 2.249) 2.249 3.783 ( 0.000 0.000 0.014) 0.014 3.783 ( 0.000 0.000 0.014) 0.014 3.794 ( -0.000 -0.000 -0.163) 0.163 3.794 ( 0.000 0.000 -0.163) 0.163 5.717 ( 0.000 0.000 0.315) 0.315 5.717 ( 0.000 0.000 0.315) 0.315 10.973 ( 0.000 0.000 1.228) 1.228 10.973 ( 0.000 0.000 1.228) 1.228 11.248 ( 0.000 0.000 -0.847) 0.847 11.248 ( 0.000 0.000 -0.847) 0.847 19.636 ( 0.000 0.000 -3.150) 3.150 19.636 ( 0.000 0.000 -3.150) 3.150 ======================= Grid point 338 (57/112) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.711 ( 0.000 0.000 14.546) 14.546 0.711 ( 0.000 0.000 14.546) 14.546 0.792 ( 0.000 0.000 16.441) 16.441 2.225 ( 0.000 0.000 -4.655) 4.655 2.225 ( -0.000 0.000 -4.655) 4.655 3.400 ( 0.000 0.000 3.104) 3.104 3.400 ( -0.000 0.000 3.104) 3.104 3.439 ( 0.000 0.000 -11.124) 11.124 3.569 ( -0.000 0.000 -2.035) 2.035 3.569 ( 0.000 0.000 -2.035) 2.035 4.200 ( -0.000 0.000 3.672) 3.672 5.483 ( -0.000 0.000 1.368) 1.368 11.311 ( -0.000 -0.000 0.525) 0.525 11.311 ( -0.000 0.000 0.525) 0.525 11.721 ( -0.000 0.000 -0.488) 0.488 16.207 ( 0.000 -0.000 -0.398) 0.398 16.207 ( 0.000 0.000 -0.398) 0.398 18.511 ( -0.000 -0.000 0.079) 0.079 ======================= Grid point 339 (58/112) ======================= q-point: ( 0.08 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.629 ( -1.487 0.000 13.627) 13.708 0.949 ( 19.870 0.000 10.814) 22.623 1.213 ( 30.119 0.000 6.777) 30.872 2.251 ( 2.552 0.000 -4.672) 5.323 2.344 ( 8.761 0.000 -8.985) 12.550 3.097 ( -14.731 0.000 -1.310) 14.789 3.386 ( -1.313 0.000 3.000) 3.275 3.548 ( -1.964 0.000 -1.932) 2.755 3.593 ( 6.312 0.000 -0.769) 6.359 3.642 ( 5.862 0.000 -1.319) 6.009 4.217 ( 3.324 0.000 6.824) 7.590 5.371 ( -7.767 0.000 0.254) 7.771 11.411 ( 9.694 0.000 0.440) 9.704 11.707 ( -0.359 0.000 -0.701) 0.788 12.922 ( 114.426 0.000 -35.937) 119.937 16.129 ( -8.944 0.000 -1.244) 9.030 16.139 ( -6.633 0.000 -0.384) 6.644 18.195 ( -24.009 0.000 4.348) 24.400 ======================= Grid point 340 (59/112) ======================= q-point: ( 0.17 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.713 ( 10.320 0.000 -2.092) 10.530 1.407 ( 23.336 0.000 7.128) 24.400 1.853 ( 30.011 0.000 1.570) 30.052 2.327 ( 4.820 0.000 -4.663) 6.706 2.492 ( 4.850 0.000 -8.698) 9.959 2.899 ( -4.796 0.000 0.687) 4.845 3.345 ( -2.694 0.000 2.645) 3.776 3.489 ( -3.828 0.000 -1.606) 4.152 3.665 ( 2.566 0.000 1.096) 2.790 3.811 ( 7.899 0.000 -2.550) 8.300 4.371 ( 11.742 0.000 7.895) 14.149 5.215 ( -7.051 0.000 -0.683) 7.084 11.702 ( 18.435 0.000 0.223) 18.437 11.702 ( 0.239 0.000 -0.440) 0.501 14.789 ( 48.005 0.000 -15.562) 50.465 15.899 ( 0.090 0.000 -19.454) 19.454 15.937 ( -13.066 0.000 -0.352) 13.071 17.823 ( -9.126 0.000 4.287) 10.083 ======================= Grid point 341 (60/112) ======================= q-point: ( 0.25 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.022 ( 18.739 0.000 -12.048) 22.278 1.868 ( 21.238 0.000 5.137) 21.851 2.373 ( 19.611 0.000 -3.194) 19.869 2.445 ( 6.607 0.000 -4.481) 7.983 2.559 ( 2.899 0.000 -1.992) 3.517 2.851 ( -1.449 0.000 1.276) 1.931 3.275 ( -4.223 0.000 1.925) 4.641 3.393 ( -5.502 0.000 -0.994) 5.591 3.723 ( 3.092 0.000 1.234) 3.330 3.926 ( 3.385 0.000 -4.319) 5.488 4.665 ( 15.778 0.000 7.154) 17.324 5.107 ( -2.711 0.000 0.714) 2.803 11.733 ( 3.241 0.000 -0.209) 3.248 12.154 ( 25.360 0.000 -0.035) 25.360 14.616 ( -36.018 0.000 9.414) 37.228 15.607 ( -19.067 0.000 -0.325) 19.070 16.537 ( 39.159 0.000 -26.673) 47.380 17.780 ( 2.331 0.000 1.952) 3.040 ======================= Grid point 342 (61/112) ======================= q-point: ( 0.33 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.441 ( 21.462 0.000 -14.158) 25.711 2.267 ( 17.662 0.000 3.814) 18.069 2.594 ( 7.832 0.000 -3.915) 8.756 2.598 ( 4.654 0.000 -3.756) 5.980 2.661 ( 3.551 0.000 1.928) 4.041 2.812 ( -1.324 0.000 -1.450) 1.963 3.171 ( -5.966 0.000 0.799) 6.020 3.265 ( -6.930 0.000 -0.099) 6.930 3.783 ( 2.596 0.000 1.915) 3.226 3.953 ( -0.614 0.000 -3.776) 3.826 4.972 ( 13.392 0.000 5.933) 14.647 5.122 ( 3.883 0.000 2.256) 4.491 11.852 ( 8.783 0.000 0.046) 8.783 12.723 ( 29.861 0.000 -0.242) 29.862 13.829 ( -38.118 0.000 5.341) 38.490 15.162 ( -24.345 0.000 -0.324) 24.348 17.174 ( 23.539 0.000 -12.034) 26.436 17.838 ( 2.169 0.000 0.540) 2.235 ======================= Grid point 343 (62/112) ======================= q-point: ( 0.42 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.877 ( 20.697 0.000 -12.123) 23.986 2.559 ( -10.887 0.000 -1.357) 10.971 2.590 ( 13.946 0.000 2.445) 14.159 2.692 ( 4.666 0.000 -0.861) 4.745 2.762 ( 8.508 0.000 -2.679) 8.919 2.822 ( -0.122 0.000 -4.090) 4.092 3.029 ( -7.984 0.000 -0.100) 7.985 3.111 ( -8.077 0.000 0.457) 8.090 3.829 ( 1.984 0.000 2.293) 3.032 3.918 ( -2.335 0.000 -0.709) 2.440 5.190 ( 7.568 0.000 4.848) 8.988 5.224 ( 4.764 0.000 3.035) 5.648 12.106 ( 16.253 0.000 0.440) 16.259 13.104 ( -32.219 0.000 2.625) 32.326 13.358 ( 31.732 0.000 -0.352) 31.734 14.619 ( -28.524 0.000 -0.349) 28.527 17.543 ( 13.389 0.000 -4.644) 14.172 17.842 ( -2.061 0.000 -0.376) 2.095 ======================= Grid point 344 (63/112) ======================= q-point: (-0.50 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.268 ( -17.078 0.000 -7.458) 18.635 2.268 ( 17.078 0.000 -7.458) 18.635 2.780 ( -3.591 0.000 -1.953) 4.087 2.780 ( 3.591 0.000 -1.953) 4.087 2.840 ( -10.588 0.000 0.682) 10.610 2.840 ( 10.588 0.000 0.682) 10.610 2.939 ( -8.647 0.000 -0.691) 8.674 2.939 ( 8.647 0.000 -0.691) 8.674 3.870 ( -2.171 0.000 1.587) 2.689 3.870 ( 2.171 0.000 1.587) 2.689 5.274 ( -0.592 0.000 3.858) 3.903 5.274 ( 0.592 0.000 3.858) 3.903 12.522 ( -24.453 0.000 1.183) 24.481 12.522 ( 24.453 0.000 1.183) 24.481 14.005 ( -31.149 0.000 -0.373) 31.152 14.005 ( 31.149 0.000 -0.373) 31.152 17.749 ( -7.143 0.000 -1.597) 7.320 17.749 ( 7.143 0.000 -1.597) 7.320 ======================= Grid point 352 (64/112) ======================= q-point: ( 0.08 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.643 ( 1.321 1.321 7.441) 7.672 0.988 ( 11.611 11.611 9.081) 18.765 1.563 ( 24.974 24.974 5.170) 35.694 2.230 ( 0.376 0.376 -4.319) 4.351 2.462 ( 7.661 7.661 -10.457) 15.057 2.970 ( -7.743 -7.743 0.436) 10.959 3.476 ( 2.453 2.453 1.981) 3.995 3.558 ( 1.861 1.861 -1.750) 3.160 3.595 ( -0.603 -0.603 0.351) 0.922 3.685 ( 6.585 6.585 -1.025) 9.369 4.229 ( 2.068 2.068 7.159) 7.733 5.310 ( -5.083 -5.083 -0.394) 7.200 11.255 ( -1.694 -1.694 1.318) 2.734 11.736 ( -0.373 -0.373 -0.457) 0.698 14.001 ( 76.886 76.886 -37.559) 115.037 15.986 ( -10.835 -10.835 -0.595) 15.334 16.103 ( -6.617 -6.617 -4.113) 10.221 18.026 ( -12.179 -12.179 4.735) 17.863 ======================= Grid point 353 (65/112) ======================= q-point: ( 0.17 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.765 ( 11.554 5.660 -4.807) 13.735 1.370 ( 22.583 1.275 5.951) 23.389 2.081 ( 23.770 17.045 1.736) 29.302 2.276 ( 3.865 -2.344 -4.156) 6.141 2.580 ( 3.237 5.096 -7.942) 9.976 2.877 ( -0.898 -0.297 1.250) 1.568 3.444 ( -3.591 6.842 1.304) 7.836 3.541 ( -2.824 4.303 -0.588) 5.180 3.640 ( 3.530 -1.804 0.324) 3.978 3.868 ( 8.220 6.489 -1.653) 10.603 4.346 ( 10.236 -2.254 7.063) 12.639 5.195 ( -5.471 -1.761 -0.408) 5.762 11.408 ( 14.829 -16.521 1.258) 22.236 11.717 ( -0.681 -2.706 -0.390) 2.817 15.044 ( 1.914 8.058 3.494) 8.989 15.724 ( -13.567 -15.983 -1.305) 21.005 16.135 ( 27.137 25.390 -32.810) 49.574 17.873 ( -1.366 5.184 3.158) 6.222 ======================= Grid point 354 (66/112) ======================= q-point: ( 0.25 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.089 ( 19.002 6.793 -11.734) 23.343 1.837 ( 22.027 -0.878 4.288) 22.458 2.372 ( 5.648 -3.524 -3.974) 7.753 2.480 ( 13.020 6.640 -3.432) 15.013 2.633 ( 3.945 4.528 -0.065) 6.005 2.894 ( 1.259 5.069 1.023) 5.323 3.353 ( -5.171 5.710 0.796) 7.744 3.468 ( -4.322 7.031 0.382) 8.263 3.715 ( 3.637 -0.590 0.515) 3.720 3.968 ( 1.902 4.549 -3.851) 6.257 4.631 ( 16.082 -3.242 6.325) 17.583 5.118 ( -1.324 1.236 0.983) 2.060 11.692 ( 4.290 -3.788 -0.043) 5.723 11.851 ( 22.127 -24.457 0.524) 32.985 14.510 ( -37.658 -11.066 8.912) 40.249 15.374 ( -20.431 -20.706 -0.317) 29.091 16.906 ( 35.122 31.287 -24.312) 52.949 17.928 ( 4.988 12.968 1.596) 13.985 ======================= Grid point 355 (67/112) ======================= q-point: ( 0.33 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.506 ( 21.046 6.464 -12.940) 25.537 2.247 ( 17.769 -0.919 3.173) 18.073 2.490 ( 5.626 -4.314 -2.284) 7.448 2.603 ( 1.663 -2.028 -2.678) 3.748 2.758 ( 5.551 6.471 1.412) 8.642 2.911 ( 0.775 8.810 -2.005) 9.069 3.233 ( -6.480 5.069 0.198) 8.230 3.364 ( -5.801 9.000 0.965) 10.751 3.781 ( 2.697 -0.169 1.427) 3.056 3.964 ( -1.835 1.307 -3.649) 4.288 4.948 ( 14.043 -2.086 5.333) 15.166 5.152 ( 4.222 3.009 2.257) 5.654 11.798 ( 7.854 -5.407 -0.034) 9.535 12.401 ( 29.687 -27.485 0.267) 40.457 13.724 ( -37.436 -10.263 4.997) 39.138 14.900 ( -25.728 -23.498 -0.340) 34.845 17.472 ( 20.930 25.707 -11.485) 35.083 18.023 ( 3.462 16.148 0.503) 16.523 ======================= Grid point 356 (68/112) ======================= q-point: ( 0.42 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.926 ( 19.532 4.885 -10.669) 22.785 2.516 ( -6.541 -2.682 -0.712) 7.105 2.550 ( 11.193 -2.491 1.026) 11.513 2.633 ( 4.029 -3.335 -1.481) 5.436 2.863 ( 5.318 6.152 -0.040) 8.132 2.931 ( 1.695 9.941 -4.043) 10.865 3.093 ( -6.959 5.395 -0.286) 8.810 3.227 ( -7.623 10.146 0.691) 12.709 3.826 ( 1.879 -0.251 1.927) 2.703 3.914 ( -2.642 -0.273 -0.862) 2.793 5.181 ( 8.368 -0.633 4.439) 9.494 5.249 ( 4.090 2.493 2.948) 5.624 12.036 ( 15.638 -6.959 0.345) 17.120 13.006 ( -20.602 -12.436 2.195) 24.165 13.044 ( 21.029 -24.567 0.276) 32.339 14.330 ( -29.700 -25.874 -0.295) 39.391 17.799 ( 11.853 22.428 -4.827) 25.823 18.050 ( -0.994 18.226 -0.466) 18.260 ======================= Grid point 357 (69/112) ======================= q-point: (-0.50 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.284 ( -14.971 1.789 -5.876) 16.182 2.284 ( 14.971 1.789 -5.876) 16.183 2.681 ( -1.409 -4.574 -1.171) 4.927 2.681 ( 1.409 -4.574 -1.171) 4.927 2.948 ( -4.491 6.291 -0.568) 7.751 2.948 ( 4.491 6.291 -0.568) 7.751 3.062 ( -7.683 10.481 -0.433) 13.003 3.062 ( 7.683 10.481 -0.433) 13.003 3.865 ( -2.093 -0.453 1.305) 2.508 3.865 ( 2.093 -0.453 1.305) 2.508 5.282 ( -1.439 0.956 3.639) 4.028 5.282 ( 1.439 0.956 3.639) 4.028 12.442 ( -23.972 -7.940 1.103) 25.276 12.442 ( 23.972 -7.940 1.103) 25.276 13.696 ( -31.925 -27.502 -0.198) 42.138 13.696 ( 31.925 -27.502 -0.198) 42.138 17.979 ( -5.994 20.179 -1.842) 21.131 17.979 ( 5.994 20.179 -1.842) 21.131 ======================= Grid point 366 (70/112) ======================= q-point: ( 0.17 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.964 ( 13.754 13.754 -8.890) 21.387 1.537 ( 14.338 14.338 4.835) 20.846 2.268 ( 1.594 1.594 -3.814) 4.430 2.412 ( 12.813 12.813 -1.882) 18.217 2.643 ( 2.622 2.622 -1.170) 3.888 2.936 ( 5.307 5.307 0.492) 7.521 3.537 ( -1.533 -1.533 1.621) 2.708 3.565 ( 2.085 2.085 0.282) 2.963 3.663 ( 2.932 2.932 -2.981) 5.107 4.092 ( 12.340 12.340 0.301) 17.454 4.304 ( 0.586 0.586 5.076) 5.144 5.159 ( -1.175 -1.175 0.431) 1.716 11.217 ( -0.714 -0.714 2.246) 2.463 11.644 ( -3.605 -3.605 -0.383) 5.112 14.818 ( -26.087 -26.087 10.953) 38.484 15.323 ( -21.445 -21.445 -0.755) 30.337 16.894 ( 40.279 40.279 -30.871) 64.791 18.032 ( 9.813 9.813 1.785) 13.992 ======================= Grid point 367 (71/112) ======================= q-point: ( 0.25 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.306 ( 18.892 14.144 -10.532) 25.844 1.894 ( 18.992 6.872 4.015) 20.592 2.333 ( 4.500 0.030 -3.487) 5.693 2.539 ( 1.621 -0.268 -3.637) 3.991 2.766 ( 7.690 7.890 2.187) 11.233 3.042 ( 4.427 8.084 1.014) 9.272 3.457 ( -4.649 4.121 0.933) 6.282 3.603 ( -0.062 3.906 1.010) 4.035 3.720 ( 2.990 1.678 -2.187) 4.067 4.131 ( -4.602 10.591 -0.838) 11.578 4.549 ( 18.188 -3.512 3.709) 18.892 5.168 ( 2.316 3.835 1.509) 4.727 11.354 ( 12.082 -20.328 1.446) 23.692 11.611 ( 2.101 -3.852 0.006) 4.388 14.151 ( -36.175 -23.745 7.335) 43.889 14.854 ( -24.760 -28.271 -0.519) 37.585 17.608 ( 28.508 33.763 -18.630) 47.955 18.241 ( 9.823 16.311 1.074) 19.071 ======================= Grid point 368 (72/112) ======================= q-point: ( 0.33 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 506 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.706 ( 19.531 12.903 -9.932) 25.428 2.259 ( 15.371 2.003 3.213) 15.830 2.445 ( 6.422 0.462 -2.426) 6.881 2.552 ( -0.083 -2.400 -1.011) 2.606 2.894 ( 5.039 6.569 1.281) 8.378 3.112 ( 2.553 9.637 -1.316) 10.056 3.349 ( -6.035 5.881 0.263) 8.431 3.566 ( -3.285 8.743 1.998) 9.551 3.779 ( 2.435 -0.012 -0.163) 2.440 4.015 ( -5.985 3.633 -2.348) 7.385 4.908 ( 15.933 -0.940 3.489) 16.337 5.247 ( 4.749 6.155 2.246) 8.092 11.569 ( 8.552 -21.085 -0.277) 22.755 11.856 ( 21.825 -17.508 1.048) 27.999 13.410 ( -35.159 -20.233 4.206) 40.783 14.304 ( -28.974 -32.655 -0.346) 43.657 18.067 ( 16.989 29.513 -10.018) 35.497 18.410 ( 6.241 19.950 0.329) 20.906 ======================= Grid point 369 (73/112) ======================= q-point: ( 0.42 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.077 ( 16.020 9.498 -6.909) 19.864 2.457 ( 0.840 -2.550 2.148) 3.438 2.542 ( 3.503 0.691 -1.677) 3.945 2.596 ( 5.597 1.353 -1.391) 5.924 2.993 ( 4.705 6.364 0.402) 7.924 3.165 ( 2.938 11.805 -2.487) 12.416 3.217 ( -5.869 6.197 -0.279) 8.539 3.465 ( -6.785 11.630 1.628) 13.563 3.818 ( 1.584 -0.558 0.903) 1.906 3.910 ( -3.905 -0.039 -1.122) 4.064 5.180 ( 10.289 0.974 3.260) 10.837 5.329 ( 2.419 5.240 2.685) 6.365 11.801 ( 15.020 -17.169 0.041) 22.811 12.392 ( 29.138 -30.135 0.534) 41.922 12.739 ( -29.994 -17.853 2.181) 34.973 13.679 ( -31.717 -35.179 -0.172) 47.366 18.330 ( 9.267 26.925 -5.063) 28.922 18.488 ( 1.277 22.546 -0.753) 22.595 ======================= Grid point 370 (74/112) ======================= q-point: (-0.50 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.342 ( -9.694 3.358 -1.826) 10.420 2.342 ( 9.694 3.358 -1.826) 10.420 2.633 ( -2.443 0.475 -2.211) 3.329 2.633 ( 2.443 0.475 -2.211) 3.329 3.086 ( -4.965 6.936 -0.620) 8.552 3.086 ( 4.965 6.936 -0.620) 8.552 3.302 ( -8.233 11.942 0.023) 14.506 3.302 ( 8.233 11.942 0.023) 14.506 3.853 ( -2.010 -0.766 0.603) 2.234 3.853 ( 2.010 -0.766 0.603) 2.234 5.321 ( -3.500 3.092 3.001) 5.552 5.321 ( 3.500 3.092 3.001) 5.552 12.191 ( -23.083 -16.720 0.896) 28.517 12.191 ( 23.083 -16.720 0.896) 28.517 13.023 ( -31.901 -34.912 0.088) 47.291 13.023 ( 31.901 -34.912 0.088) 47.291 18.462 ( -3.774 24.780 -2.355) 25.176 18.462 ( 3.774 24.780 -2.355) 25.176 ======================= Grid point 380 (75/112) ======================= q-point: ( 0.25 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.644 ( 18.157 18.157 -8.774) 27.135 2.095 ( 11.542 11.542 4.182) 16.850 2.378 ( 4.558 4.558 -3.461) 7.316 2.524 ( -0.662 -0.662 -1.208) 1.528 2.912 ( 6.037 6.037 1.436) 8.658 3.186 ( 5.601 5.601 0.692) 7.951 3.504 ( 0.139 0.139 2.641) 2.648 3.650 ( 1.980 1.980 -0.366) 2.825 3.758 ( 1.368 1.368 -3.055) 3.616 4.229 ( -4.067 -4.067 2.456) 6.253 4.631 ( 13.460 13.460 0.336) 19.038 5.272 ( 6.003 6.003 1.917) 8.704 11.076 ( -6.535 -6.535 0.951) 9.290 11.572 ( 0.694 0.694 0.340) 1.039 13.573 ( -31.402 -31.402 5.148) 44.707 14.255 ( -30.176 -30.176 -0.437) 42.677 18.210 ( 24.449 24.449 -12.674) 36.826 18.557 ( 13.875 13.875 0.609) 19.631 ======================= Grid point 381 (76/112) ======================= q-point: ( 0.33 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.013 ( 16.804 16.302 -6.168) 24.211 2.306 ( 8.299 2.236 2.698) 9.008 2.519 ( 0.772 -0.218 -0.581) 0.990 2.529 ( 9.218 7.202 -1.535) 11.798 3.018 ( 4.683 5.400 1.587) 7.322 3.276 ( 3.515 6.044 -1.043) 7.069 3.467 ( -3.583 5.405 1.489) 6.654 3.683 ( 0.843 3.058 1.118) 3.364 3.780 ( 1.048 0.144 -1.485) 1.824 4.076 ( -8.926 0.737 0.279) 8.961 4.956 ( 15.917 6.443 1.074) 17.205 5.392 ( 5.108 7.563 2.187) 9.384 11.081 ( 6.773 -20.489 0.108) 21.580 11.661 ( 8.383 -5.528 0.519) 10.055 12.917 ( -31.755 -27.100 3.277) 41.876 13.618 ( -31.948 -33.706 -0.234) 46.442 18.609 ( 14.891 22.688 -8.167) 28.341 18.793 ( 8.985 16.794 -0.105) 19.047 ======================= Grid point 382 (77/112) ======================= q-point: ( 0.42 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.279 ( 8.589 8.720 -1.145) 12.293 2.423 ( 1.628 -0.817 2.734) 3.285 2.577 ( 6.987 4.599 -3.617) 9.113 2.704 ( 5.647 7.929 -1.037) 9.790 3.116 ( 4.950 5.495 0.857) 7.446 3.327 ( -1.672 4.670 -0.260) 4.967 3.394 ( 0.798 9.908 -1.035) 9.994 3.660 ( -4.008 7.014 2.443) 8.440 3.803 ( 1.199 -0.958 -0.076) 1.536 3.911 ( -6.062 -0.033 -1.218) 6.183 5.241 ( 11.468 5.303 1.682) 12.746 5.458 ( 0.846 7.081 2.260) 7.481 11.334 ( 17.311 -25.168 -0.035) 30.547 11.922 ( 17.244 -16.679 0.457) 23.995 12.299 ( -28.343 -24.294 1.891) 37.378 12.963 ( -31.388 -33.847 -0.078) 46.161 18.836 ( 7.679 21.710 -5.090) 23.584 18.920 ( 3.426 18.952 -1.280) 19.302 ======================= Grid point 383 (78/112) ======================= q-point: (-0.50 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.394 ( -3.457 1.548 1.909) 4.241 2.394 ( 3.457 1.548 1.909) 4.241 2.720 ( -4.196 7.759 -3.062) 9.338 2.720 ( 4.196 7.759 -3.062) 9.338 3.221 ( -5.589 6.061 -0.217) 8.247 3.221 ( 5.589 6.061 -0.217) 8.247 3.520 ( -8.285 8.866 0.550) 12.147 3.520 ( 8.285 8.866 0.550) 12.147 3.836 ( -2.165 -0.833 -0.108) 2.322 3.836 ( 2.165 -0.833 -0.108) 2.322 5.414 ( -5.291 5.921 2.076) 8.207 5.414 ( 5.291 5.921 2.076) 8.207 11.762 ( -23.920 -24.114 0.719) 33.973 11.762 ( 23.920 -24.114 0.719) 33.973 12.368 ( -25.992 -28.177 0.176) 38.335 12.368 ( 25.992 -28.177 0.176) 38.335 18.934 ( -2.004 20.568 -2.915) 20.870 18.934 ( 2.004 20.568 -2.915) 20.870 ======================= Grid point 394 (79/112) ======================= q-point: ( 0.33 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.317 ( 10.488 10.488 0.061) 14.833 2.352 ( 2.682 2.682 1.939) 4.260 2.553 ( 5.605 5.605 -3.429) 8.637 2.720 ( 9.939 9.939 -0.693) 14.072 3.118 ( 4.555 4.555 2.046) 6.758 3.366 ( 3.176 3.176 -1.242) 4.660 3.550 ( 2.100 2.100 2.115) 3.646 3.722 ( 1.518 1.518 -0.609) 2.232 3.784 ( 0.180 0.180 0.070) 0.263 4.023 ( -5.321 -5.321 0.346) 7.533 5.156 ( 11.763 11.763 0.221) 16.637 5.532 ( 5.535 5.535 2.052) 8.092 10.823 ( -4.065 -4.065 -0.051) 5.748 11.594 ( -0.848 -0.848 0.223) 1.219 12.345 ( -27.815 -27.815 2.495) 39.415 12.935 ( -32.813 -32.813 -0.180) 46.404 18.987 ( 14.326 14.326 -6.444) 21.260 19.081 ( 11.149 11.149 -0.890) 15.792 ======================= Grid point 395 (80/112) ======================= q-point: ( 0.42 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.389 ( 1.784 2.623 2.177) 3.847 2.420 ( 0.961 0.359 3.371) 3.524 2.758 ( 10.972 11.581 -4.505) 16.577 2.888 ( 5.356 9.292 -0.792) 10.754 3.215 ( 5.148 4.217 1.646) 6.855 3.403 ( -0.620 2.717 -0.471) 2.826 3.566 ( 1.471 6.802 0.325) 6.967 3.755 ( -0.253 2.588 1.967) 3.261 3.780 ( 0.295 -1.073 0.196) 1.130 3.897 ( -5.690 -1.471 -1.448) 6.053 5.389 ( 10.209 8.542 0.571) 13.324 5.599 ( 0.618 6.118 1.724) 6.386 10.916 ( 12.629 -13.566 0.049) 18.535 11.640 ( 5.739 -11.556 0.089) 12.903 11.799 ( -25.587 -23.125 1.751) 34.533 12.304 ( -27.626 -30.560 -0.216) 41.197 19.204 ( 7.147 14.184 -4.905) 16.623 19.246 ( 4.998 12.717 -2.037) 13.815 ======================= Grid point 396 (81/112) ======================= q-point: (-0.50 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.417 ( -0.905 0.927 2.764) 3.053 2.417 ( 0.905 0.927 2.764) 3.053 2.912 ( -3.287 9.916 -2.081) 10.652 2.912 ( 3.287 9.916 -2.081) 10.652 3.327 ( -5.500 4.113 0.520) 6.888 3.327 ( 5.500 4.113 0.520) 6.888 3.659 ( -6.500 4.876 0.734) 8.159 3.659 ( 6.500 4.876 0.734) 8.159 3.821 ( -2.458 -0.487 -0.437) 2.544 3.821 ( 2.458 -0.487 -0.437) 2.544 5.551 ( -5.290 6.947 1.180) 8.811 5.551 ( 5.290 6.947 1.180) 8.811 11.296 ( -22.941 -19.186 0.742) 29.916 11.296 ( 22.941 -19.186 0.742) 29.916 11.854 ( -15.861 -22.704 -0.036) 27.696 11.854 ( 15.861 -22.704 -0.036) 27.696 19.287 ( -0.991 13.727 -3.429) 14.183 19.287 ( 0.991 13.727 -3.429) 14.183 ======================= Grid point 408 (82/112) ======================= q-point: ( 0.42 0.42 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.422 ( 0.991 0.991 2.293) 2.688 2.430 ( 0.487 0.487 3.342) 3.412 2.979 ( 8.824 8.824 -2.671) 12.761 3.050 ( 5.656 5.656 -1.224) 8.092 3.295 ( 3.955 3.955 2.402) 6.087 3.432 ( -0.265 -0.265 -0.138) 0.400 3.668 ( 3.384 3.384 1.120) 4.915 3.771 ( 0.860 0.860 -0.424) 1.288 3.782 ( -0.185 -0.185 2.120) 2.136 3.856 ( -2.307 -2.307 -1.819) 3.735 5.561 ( 7.532 7.532 0.299) 10.656 5.687 ( 2.082 2.082 1.133) 3.154 10.815 ( 3.664 3.664 0.275) 5.188 11.384 ( -17.781 -17.781 1.713) 25.204 11.455 ( -5.853 -5.853 -0.137) 8.279 11.737 ( -23.238 -23.238 -0.621) 32.869 19.420 ( 6.998 6.998 -4.487) 10.867 19.438 ( 6.053 6.053 -2.931) 9.048 ======================= Grid point 409 (83/112) ======================= q-point: (-0.50 0.42 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.434 ( -0.197 0.672 2.744) 2.832 2.434 ( 0.197 0.672 2.744) 2.832 3.091 ( -1.854 6.870 -1.626) 7.300 3.091 ( 1.854 6.870 -1.626) 7.300 3.382 ( -4.117 1.220 1.696) 4.617 3.382 ( 4.117 1.220 1.696) 4.617 3.735 ( -3.317 2.977 0.447) 4.480 3.735 ( 3.317 2.977 0.447) 4.480 3.813 ( -2.035 -0.607 -0.387) 2.159 3.813 ( 2.035 -0.607 -0.387) 2.159 5.675 ( -3.267 4.635 0.589) 5.701 5.675 ( 3.267 4.635 0.589) 5.701 11.033 ( -15.930 -6.135 0.961) 17.097 11.033 ( 15.930 -6.135 0.961) 17.097 11.439 ( -5.539 -17.148 -0.425) 18.026 11.439 ( 5.539 -17.148 -0.425) 18.026 19.495 ( -0.425 6.700 -3.804) 7.716 19.495 ( 0.425 6.700 -3.804) 7.716 ======================= Grid point 428 (84/112) ======================= q-point: (-0.50 -0.50 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.441 ( 0.000 0.000 2.666) 2.666 2.441 ( 0.000 0.000 2.666) 2.666 3.167 ( 0.000 0.000 -1.915) 1.915 3.167 ( 0.000 0.000 -1.915) 1.915 3.390 ( 0.000 0.000 2.650) 2.650 3.390 ( 0.000 0.000 2.650) 2.650 3.784 ( 0.000 0.000 0.120) 0.120 3.784 ( 0.000 0.000 0.120) 0.120 3.790 ( -0.000 -0.000 -0.223) 0.223 3.790 ( 0.000 0.000 -0.223) 0.223 5.724 ( 0.000 0.000 0.389) 0.389 5.724 ( 0.000 0.000 0.389) 0.389 11.001 ( 0.000 0.000 1.527) 1.527 11.001 ( 0.000 0.000 1.527) 1.527 11.228 ( 0.000 0.000 -1.058) 1.058 11.228 ( 0.000 0.000 -1.058) 1.058 19.563 ( 0.000 0.000 -3.943) 3.943 19.563 ( 0.000 0.000 -3.943) 3.943 ======================= Grid point 507 (85/112) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.913 ( 0.000 0.000 5.800) 5.800 0.913 ( -0.000 0.000 5.800) 5.800 1.022 ( -0.000 -0.000 6.571) 6.571 2.150 ( 0.000 0.000 -2.429) 2.429 2.150 ( -0.000 -0.000 -2.429) 2.429 3.277 ( 0.000 0.000 -4.851) 4.851 3.462 ( -0.000 -0.000 3.281) 3.281 3.462 ( -0.000 0.000 3.281) 3.281 3.522 ( 0.000 0.000 -2.833) 2.833 3.522 ( 0.000 0.000 -2.833) 2.833 4.246 ( 0.000 0.000 1.145) 1.145 5.503 ( 0.000 0.000 0.599) 0.599 11.319 ( 0.000 0.000 0.234) 0.234 11.319 ( 0.000 0.000 0.234) 0.234 11.714 ( 0.000 0.000 -0.218) 0.218 16.201 ( -0.000 0.000 -0.177) 0.177 16.201 ( 0.000 0.000 -0.177) 0.177 18.512 ( -0.000 0.000 0.035) 0.035 ======================= Grid point 508 (86/112) ======================= q-point: ( 0.08 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.869 ( -9.468 0.000 8.901) 12.995 1.108 ( 17.000 0.000 4.811) 17.667 1.265 ( 25.859 0.000 -0.614) 25.867 2.176 ( 2.497 0.000 -2.464) 3.508 2.235 ( 7.159 0.000 -2.595) 7.615 3.068 ( -11.628 0.000 -1.164) 11.686 3.446 ( -1.564 0.000 3.125) 3.495 3.504 ( -1.719 0.000 -2.679) 3.183 3.591 ( 7.778 0.000 0.609) 7.802 3.614 ( 6.218 0.000 -1.462) 6.388 4.295 ( 5.155 0.000 1.808) 5.463 5.378 ( -9.204 0.000 0.292) 9.208 11.418 ( 9.575 0.000 0.196) 9.577 11.697 ( -0.006 0.000 -0.307) 0.307 12.536 ( 97.703 0.000 -8.325) 98.057 16.113 ( -10.518 0.000 -0.429) 10.527 16.134 ( -6.614 0.000 -0.171) 6.616 18.240 ( -21.806 0.000 0.949) 21.827 ======================= Grid point 509 (87/112) ======================= q-point: ( 0.17 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.713 ( -2.451 0.000 0.971) 2.637 1.520 ( 21.629 0.000 3.609) 21.928 1.835 ( 26.841 0.000 -1.903) 26.908 2.251 ( 4.773 0.000 -2.559) 5.416 2.400 ( 8.343 0.000 -1.579) 8.491 2.909 ( -3.858 0.000 0.285) 3.869 3.397 ( -3.349 0.000 2.447) 4.148 3.453 ( -3.217 0.000 -2.014) 3.796 3.680 ( 2.877 0.000 0.481) 2.917 3.775 ( 6.853 0.000 -1.054) 6.934 4.472 ( 12.158 0.000 2.656) 12.445 5.206 ( -6.925 0.000 -0.275) 6.931 11.696 ( 0.405 0.000 -0.181) 0.444 11.705 ( 18.250 0.000 0.099) 18.251 14.560 ( 87.292 0.000 -6.617) 87.542 15.684 ( -30.302 0.000 -4.747) 30.671 15.932 ( -13.042 0.000 -0.157) 13.043 17.871 ( -10.406 0.000 1.093) 10.463 ======================= Grid point 510 (88/112) ======================= q-point: ( 0.25 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.840 ( 14.252 0.000 -5.663) 15.336 1.955 ( 20.339 0.000 3.019) 20.562 2.288 ( 16.665 0.000 -3.219) 16.973 2.369 ( 6.663 0.000 -2.709) 7.193 2.563 ( 7.443 0.000 0.659) 7.472 2.871 ( -1.411 0.000 0.657) 1.557 3.308 ( -5.278 0.000 1.250) 5.424 3.373 ( -4.566 0.000 -0.865) 4.647 3.742 ( 3.462 0.000 0.587) 3.512 3.868 ( 2.591 0.000 -1.582) 3.035 4.763 ( 15.154 0.000 2.730) 15.398 5.115 ( -1.412 0.000 0.152) 1.420 11.730 ( 3.408 0.000 -0.081) 3.409 12.153 ( 25.182 0.000 -0.016) 25.182 14.788 ( -42.552 0.000 6.538) 43.051 15.603 ( -19.056 0.000 -0.145) 19.056 16.128 ( 54.876 0.000 -13.078) 56.412 17.802 ( 1.282 0.000 0.498) 1.375 ======================= Grid point 511 (89/112) ======================= q-point: ( 0.33 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.228 ( 22.177 0.000 -6.511) 23.113 2.339 ( 17.064 0.000 2.989) 17.324 2.521 ( 8.141 0.000 -3.010) 8.679 2.533 ( 8.359 0.000 -2.091) 8.616 2.692 ( 4.331 0.000 0.965) 4.437 2.790 ( -7.006 0.000 -0.737) 7.044 3.183 ( -6.934 0.000 0.324) 6.942 3.264 ( -6.170 0.000 -0.038) 6.170 3.817 ( 3.418 0.000 1.324) 3.665 3.898 ( 0.614 0.000 -1.769) 1.872 5.055 ( 12.644 0.000 2.360) 12.863 5.154 ( 4.746 0.000 0.869) 4.825 11.853 ( 8.995 0.000 0.028) 8.995 12.719 ( 29.744 0.000 -0.108) 29.744 13.912 ( -41.054 0.000 2.611) 41.136 15.157 ( -24.355 0.000 -0.144) 24.356 16.997 ( 31.280 0.000 -5.293) 31.725 17.843 ( 1.531 0.000 0.086) 1.534 ======================= Grid point 512 (90/112) ======================= q-point: ( 0.42 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.702 ( 23.383 0.000 -5.144) 23.942 2.534 ( -15.032 0.000 -0.869) 15.057 2.644 ( 12.288 0.000 3.086) 12.670 2.672 ( 4.841 0.000 -0.789) 4.905 2.705 ( 10.217 0.000 -3.175) 10.699 2.766 ( 0.991 0.000 -1.486) 1.786 3.027 ( -8.140 0.000 -0.048) 8.140 3.118 ( -8.184 0.000 0.191) 8.187 3.869 ( 1.673 0.000 1.695) 2.382 3.902 ( -0.145 0.000 -0.936) 0.947 5.259 ( 6.934 0.000 1.970) 7.209 5.269 ( 5.284 0.000 1.316) 5.445 12.113 ( 16.634 0.000 0.201) 16.635 13.143 ( -33.701 0.000 1.206) 33.722 13.352 ( 31.688 0.000 -0.157) 31.689 14.613 ( -28.547 0.000 -0.155) 28.548 17.474 ( 16.766 0.000 -2.027) 16.888 17.836 ( -2.645 0.000 -0.218) 2.654 ======================= Grid point 513 (91/112) ======================= q-point: (-0.50 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.160 ( -20.824 0.000 -3.187) 21.066 2.160 ( 20.824 0.000 -3.187) 21.066 2.750 ( -2.462 0.000 -0.912) 2.626 2.750 ( 2.462 0.000 -0.912) 2.626 2.852 ( -9.013 0.000 0.395) 9.021 2.852 ( 9.013 0.000 0.395) 9.021 2.927 ( -10.435 0.000 -0.400) 10.443 2.927 ( 10.435 0.000 -0.400) 10.443 3.892 ( -0.759 0.000 0.635) 0.990 3.892 ( 0.759 0.000 0.635) 0.990 5.330 ( -0.027 0.000 1.639) 1.639 5.330 ( 0.027 0.000 1.639) 1.639 12.540 ( -25.198 0.000 0.535) 25.204 12.540 ( 25.198 0.000 0.535) 25.204 13.999 ( -31.157 0.000 -0.166) 31.157 13.999 ( 31.157 0.000 -0.166) 31.157 17.725 ( -8.419 0.000 -0.713) 8.449 17.725 ( 8.419 0.000 -0.713) 8.449 ======================= Grid point 521 (92/112) ======================= q-point: ( 0.08 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.786 ( -6.725 -6.725 5.314) 10.895 1.124 ( 9.476 9.476 4.104) 14.015 1.605 ( 23.239 23.239 -0.055) 32.865 2.161 ( 0.587 0.587 -2.241) 2.390 2.338 ( 7.371 7.371 -2.791) 10.792 2.973 ( -6.143 -6.143 0.011) 8.688 3.508 ( 1.246 1.246 1.024) 2.038 3.531 ( 1.589 1.589 -0.812) 2.390 3.597 ( 0.572 0.572 -0.022) 0.809 3.667 ( 7.715 7.715 -0.619) 10.929 4.316 ( 2.542 2.542 2.100) 4.163 5.307 ( -5.744 -5.744 -0.008) 8.123 11.275 ( -1.238 -1.238 0.586) 1.846 11.729 ( -0.342 -0.342 -0.203) 0.524 13.556 ( 79.592 79.592 -10.611) 113.059 15.977 ( -10.945 -10.945 -0.265) 15.480 16.059 ( -11.197 -11.197 -1.005) 15.867 18.077 ( -12.214 -12.214 1.150) 17.312 ======================= Grid point 522 (93/112) ======================= q-point: ( 0.17 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.712 ( 2.212 1.333 -1.017) 2.776 1.461 ( 20.945 0.505 2.830) 21.141 2.073 ( 20.467 16.249 -1.308) 26.166 2.210 ( 4.027 -1.877 -2.243) 4.977 2.496 ( 7.719 7.009 -1.421) 10.523 2.897 ( -0.781 0.056 0.686) 1.041 3.464 ( -4.015 5.025 0.680) 6.468 3.526 ( -1.679 5.660 -0.679) 5.943 3.648 ( 3.359 -2.910 0.352) 4.458 3.846 ( 6.888 8.004 -0.610) 10.577 4.438 ( 10.259 -3.193 2.440) 11.018 5.189 ( -4.990 -1.389 -0.183) 5.183 11.427 ( 14.508 -15.286 0.577) 21.082 11.711 ( -0.597 -2.760 -0.172) 2.829 15.145 ( 52.770 39.285 6.032) 66.063 15.600 ( -13.882 -1.984 -13.442) 19.425 15.755 ( -14.383 -15.514 -3.316) 21.413 17.910 ( -2.371 4.378 0.897) 5.059 ======================= Grid point 523 (94/112) ======================= q-point: ( 0.25 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.910 ( 16.145 7.330 -5.538) 18.576 1.905 ( 21.281 -1.532 2.225) 21.452 2.312 ( 6.239 -2.998 -1.684) 7.124 2.402 ( 11.073 6.444 -3.013) 13.161 2.648 ( 7.117 6.505 0.663) 9.665 2.913 ( 0.812 4.851 0.722) 4.971 3.364 ( -5.595 4.632 0.320) 7.270 3.473 ( -3.545 8.414 0.143) 9.131 3.723 ( 4.025 -1.720 0.280) 4.386 3.917 ( 0.831 5.463 -1.382) 5.696 4.717 ( 15.547 -4.364 2.377) 16.321 5.131 ( -0.174 1.658 0.338) 1.701 11.691 ( 3.799 -3.490 -0.028) 5.159 11.859 ( 22.353 -23.871 0.266) 32.704 14.660 ( -42.604 -12.774 5.150) 44.775 15.371 ( -20.650 -20.774 -0.022) 29.291 16.539 ( 48.068 34.967 -11.343) 60.514 17.947 ( 4.245 12.760 0.474) 13.456 ======================= Grid point 524 (95/112) ======================= q-point: ( 0.33 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.313 ( 21.972 8.279 -5.852) 24.198 2.301 ( 16.755 -1.532 1.877) 16.930 2.451 ( 7.069 -4.034 -1.370) 8.254 2.558 ( 4.596 -0.114 -1.590) 4.864 2.776 ( 5.002 6.199 0.463) 7.978 2.884 ( -3.342 8.919 -0.755) 9.554 3.236 ( -6.896 4.695 0.075) 8.343 3.378 ( -5.770 10.049 0.400) 11.594 3.805 ( 3.591 -1.125 0.869) 3.863 3.913 ( -0.759 1.683 -1.544) 2.407 5.023 ( 13.477 -2.906 2.094) 13.945 5.185 ( 4.911 3.067 0.938) 5.866 11.797 ( 8.027 -5.571 -0.014) 9.771 12.405 ( 29.436 -26.814 0.136) 39.818 13.801 ( -40.021 -10.816 2.369) 41.524 14.895 ( -25.734 -23.519 -0.145) 34.863 17.302 ( 27.743 26.445 -5.065) 38.662 18.028 ( 2.841 16.157 0.118) 16.406 ======================= Grid point 525 (96/112) ======================= q-point: ( 0.42 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.773 ( 22.256 6.852 -4.504) 23.719 2.493 ( -7.039 -1.360 -0.794) 7.213 2.578 ( 6.988 -4.441 1.222) 8.369 2.607 ( 4.839 -3.024 -1.061) 5.804 2.860 ( 4.490 7.309 -0.103) 8.579 2.873 ( 3.863 10.842 -1.808) 11.650 3.089 ( -7.134 5.291 -0.113) 8.882 3.236 ( -8.108 10.465 0.213) 13.240 3.859 ( 1.734 -0.930 1.313) 2.365 3.898 ( -0.646 -0.322 -0.784) 1.066 5.245 ( 7.854 -1.171 1.818) 8.146 5.293 ( 4.545 2.373 1.284) 5.286 12.041 ( 16.030 -7.112 0.154) 17.538 13.035 ( 23.038 -25.213 0.566) 34.158 13.053 ( -24.161 -11.572 0.563) 26.795 14.325 ( -29.649 -25.803 -0.131) 39.305 17.728 ( 15.021 22.204 -2.119) 26.891 18.043 ( -1.704 18.116 -0.244) 18.197 ======================= Grid point 526 (97/112) ======================= q-point: (-0.50 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.198 ( -18.682 3.827 -2.559) 19.241 2.198 ( 18.682 3.827 -2.559) 19.241 2.664 ( -0.641 -4.623 -0.553) 4.700 2.664 ( 0.641 -4.623 -0.553) 4.700 2.941 ( -4.414 5.903 -0.173) 7.372 2.941 ( 4.414 5.903 -0.173) 7.372 3.055 ( -8.672 10.779 -0.206) 13.836 3.055 ( 8.672 10.779 -0.206) 13.836 3.884 ( -0.813 -0.828 0.521) 1.272 3.884 ( 0.813 -0.828 0.521) 1.272 5.335 ( -0.950 0.658 1.552) 1.935 5.335 ( 0.950 0.658 1.552) 1.935 12.458 ( -24.721 -8.057 0.496) 26.006 12.458 ( 24.721 -8.057 0.496) 26.006 13.693 ( -31.835 -27.290 -0.088) 41.930 13.693 ( 31.835 -27.290 -0.088) 41.930 17.952 ( -7.356 19.866 -0.820) 21.200 17.952 ( 7.356 19.866 -0.820) 21.200 ======================= Grid point 535 (98/112) ======================= q-point: ( 0.17 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.832 ( 11.086 11.086 -3.972) 16.174 1.614 ( 13.714 13.714 2.524) 19.558 2.206 ( 1.656 1.656 -2.088) 3.138 2.355 ( 9.799 9.799 -2.351) 14.056 2.645 ( 7.372 7.372 0.452) 10.435 2.955 ( 5.468 5.468 0.841) 7.779 3.566 ( -1.057 -1.057 1.195) 1.914 3.569 ( 1.753 1.753 0.119) 2.482 3.615 ( 2.209 2.209 -1.752) 3.582 4.096 ( 12.487 12.487 0.137) 17.659 4.373 ( -0.431 -0.431 1.866) 1.963 5.165 ( -0.410 -0.410 0.161) 0.602 11.250 ( -0.682 -0.682 0.994) 1.385 11.638 ( -3.529 -3.529 -0.168) 4.994 15.017 ( -31.141 -31.141 7.563) 44.684 15.312 ( -21.415 -21.415 -0.336) 30.288 16.418 ( 51.529 51.529 -15.362) 74.474 18.056 ( 9.336 9.336 0.644) 13.219 ======================= Grid point 536 (99/112) ======================= q-point: ( 0.25 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.146 ( 18.687 15.391 -4.891) 24.698 1.962 ( 18.695 7.344 2.380) 20.226 2.273 ( 4.758 -0.384 -2.127) 5.226 2.484 ( 3.862 1.800 -1.722) 4.595 2.792 ( 6.695 7.157 0.619) 9.820 3.064 ( 3.694 8.388 0.820) 9.202 3.471 ( -5.121 5.361 0.410) 7.425 3.622 ( 0.236 4.424 0.822) 4.506 3.683 ( 4.705 -1.561 -1.364) 5.141 4.120 ( -6.167 13.500 -0.262) 14.844 4.601 ( 17.971 -5.917 1.454) 18.976 5.190 ( 3.018 4.221 0.637) 5.228 11.375 ( 10.744 -20.289 0.602) 22.966 11.612 ( 2.914 -3.588 0.049) 4.622 14.265 ( -39.374 -25.532 3.613) 47.067 14.847 ( -24.622 -28.429 -0.204) 37.609 17.330 ( 36.504 38.363 -8.409) 53.619 18.256 ( 9.401 16.117 0.436) 18.664 ======================= Grid point 537 (100/112) ======================= q-point: ( 0.33 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 506 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.560 ( 20.977 15.462 -4.359) 26.422 2.320 ( 14.568 3.033 2.909) 15.163 2.395 ( 7.366 -0.510 -2.606) 7.830 2.536 ( 1.169 -1.373 -0.548) 1.885 2.910 ( 4.823 6.639 0.386) 8.215 3.096 ( 0.367 10.271 -0.383) 10.285 3.352 ( -6.601 6.271 0.069) 9.106 3.597 ( -3.022 9.160 0.941) 9.691 3.774 ( 3.839 -1.772 -0.180) 4.232 3.982 ( -6.213 5.289 -0.929) 8.212 4.957 ( 15.838 -2.521 1.418) 16.100 5.280 ( 5.156 6.147 0.979) 8.083 11.565 ( 8.375 -20.764 -0.127) 22.389 11.872 ( 21.635 -17.675 0.479) 27.941 13.474 ( -37.074 -20.943 1.923) 42.624 14.298 ( -28.869 -32.623 -0.152) 43.562 17.919 ( 21.776 30.741 -4.461) 37.936 18.414 ( 5.603 19.817 0.125) 20.595 ======================= Grid point 538 (101/112) ======================= q-point: ( 0.42 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.976 ( 19.050 12.689 -2.945) 23.078 2.491 ( -0.924 -1.104 1.393) 2.003 2.516 ( 2.611 -0.427 -1.146) 2.884 2.575 ( 5.677 1.449 -0.636) 5.893 2.996 ( 3.753 6.612 0.006) 7.603 3.132 ( 3.596 12.876 -0.908) 13.400 3.213 ( -5.742 6.276 -0.097) 8.507 3.485 ( -7.770 12.420 0.533) 14.660 3.833 ( 1.925 -1.567 0.506) 2.533 3.892 ( -2.514 -0.112 -0.577) 2.582 5.227 ( 10.153 -0.036 1.373) 10.245 5.368 ( 2.674 4.994 1.177) 5.786 11.801 ( 15.485 -17.405 0.014) 23.296 12.400 ( 28.824 -29.896 0.258) 41.529 12.771 ( -31.236 -18.074 0.962) 36.101 13.676 ( -31.566 -35.080 -0.076) 47.192 18.255 ( 11.877 26.798 -2.247) 29.398 18.476 ( 0.353 22.280 -0.343) 22.286 ======================= Grid point 539 (102/112) ======================= q-point: (-0.50 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.313 ( -13.231 6.852 -0.914) 14.928 2.313 ( 13.231 6.852 -0.914) 14.928 2.603 ( -2.418 -0.712 -0.812) 2.648 2.603 ( 2.418 -0.712 -0.812) 2.648 3.077 ( -4.640 7.045 -0.275) 8.440 3.077 ( 4.640 7.045 -0.275) 8.440 3.302 ( -9.260 12.336 0.008) 15.425 3.302 ( 9.260 12.336 0.008) 15.425 3.861 ( -1.093 -1.319 0.233) 1.728 3.861 ( 1.093 -1.319 0.233) 1.728 5.365 ( -3.323 2.523 1.297) 4.370 5.365 ( 3.323 2.523 1.297) 4.370 12.205 ( -23.867 -16.897 0.397) 29.246 12.205 ( 23.867 -16.897 0.397) 29.246 13.024 ( -31.667 -34.742 0.040) 47.009 13.024 ( 31.667 -34.742 0.040) 47.009 18.427 ( -5.227 24.376 -1.047) 24.952 18.427 ( 5.227 24.376 -1.047) 24.952 ======================= Grid point 549 (103/112) ======================= q-point: ( 0.25 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.513 ( 19.684 19.684 -3.948) 28.116 2.179 ( 12.295 12.295 3.962) 17.834 2.305 ( 3.998 3.998 -3.646) 6.728 2.505 ( 0.690 0.690 -0.622) 1.157 2.930 ( 6.097 6.097 0.436) 8.634 3.201 ( 4.535 4.535 0.614) 6.443 3.550 ( 0.339 0.339 1.713) 1.779 3.644 ( 1.817 1.817 -0.161) 2.575 3.705 ( 2.013 2.013 -1.954) 3.453 4.264 ( -4.648 -4.648 0.995) 6.648 4.636 ( 13.403 13.403 0.150) 18.956 5.301 ( 6.257 6.257 0.839) 8.888 11.089 ( -7.163 -7.163 0.393) 10.137 11.577 ( 0.881 0.881 0.179) 1.259 13.651 ( -33.079 -33.079 2.375) 46.841 14.248 ( -30.013 -30.013 -0.195) 42.446 18.021 ( 28.331 28.331 -5.719) 40.472 18.566 ( 13.513 13.513 0.312) 19.114 ======================= Grid point 550 (104/112) ======================= q-point: ( 0.33 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.921 ( 19.360 19.136 -2.758) 27.361 2.352 ( 5.719 0.783 1.636) 6.000 2.495 ( 10.835 8.188 -1.187) 13.632 2.517 ( 1.658 0.438 -0.154) 1.722 3.039 ( 4.663 5.838 0.574) 7.494 3.265 ( 2.615 5.957 -0.139) 6.508 3.485 ( -5.231 6.492 0.475) 8.351 3.710 ( 2.274 1.539 1.664) 3.211 3.746 ( 2.531 0.169 -1.949) 3.199 4.080 ( -10.567 2.060 0.157) 10.767 4.972 ( 16.460 5.101 0.475) 17.239 5.425 ( 5.248 7.509 0.966) 9.212 11.083 ( 6.348 -20.509 0.041) 21.469 11.669 ( 8.417 -5.825 0.239) 10.238 12.966 ( -32.928 -27.769 1.466) 43.099 13.615 ( -31.830 -33.611 -0.104) 46.291 18.487 ( 17.618 23.994 -3.682) 29.994 18.792 ( 8.285 16.392 -0.011) 18.367 ======================= Grid point 551 (105/112) ======================= q-point: ( 0.42 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.261 ( 12.485 13.533 -0.636) 18.424 2.472 ( 3.019 0.097 2.368) 3.838 2.518 ( 3.733 1.541 -2.534) 4.767 2.689 ( 4.860 8.300 -0.410) 9.627 3.126 ( 4.021 5.981 0.236) 7.211 3.325 ( -0.674 4.687 -0.026) 4.735 3.381 ( -0.029 10.830 -0.337) 10.835 3.695 ( -4.719 7.332 0.975) 8.774 3.801 ( 2.188 -1.463 -0.090) 2.633 3.893 ( -6.104 -0.051 -0.591) 6.133 5.266 ( 11.819 4.251 0.738) 12.582 5.491 ( 0.803 6.732 0.998) 6.853 11.333 ( 17.559 -25.100 -0.018) 30.632 11.929 ( 17.124 -16.964 0.208) 24.105 12.327 ( -29.277 -24.470 0.828) 38.165 12.962 ( -31.250 -33.834 -0.031) 46.058 18.760 ( 9.547 21.752 -2.282) 23.864 18.901 ( 2.386 18.496 -0.555) 18.657 ======================= Grid point 552 (106/112) ======================= q-point: (-0.50 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.426 ( -4.798 3.074 1.068) 5.797 2.426 ( 4.798 3.074 1.068) 5.797 2.673 ( -6.086 8.009 -1.504) 10.171 2.673 ( 6.086 8.009 -1.504) 10.171 3.217 ( -5.292 6.450 -0.139) 8.344 3.217 ( 5.292 6.450 -0.139) 8.344 3.528 ( -9.556 9.160 0.229) 13.239 3.528 ( 9.556 9.160 0.229) 13.239 3.834 ( -1.346 -1.215 -0.059) 1.814 3.834 ( 1.346 -1.215 -0.059) 1.814 5.445 ( -5.511 5.232 0.914) 7.654 5.445 ( 5.511 5.232 0.914) 7.654 11.773 ( -24.691 -24.175 0.311) 34.557 11.773 ( 24.691 -24.175 0.311) 34.557 12.370 ( -25.773 -28.233 0.083) 38.228 12.370 ( 25.773 -28.233 0.083) 38.228 18.891 ( -3.375 20.167 -1.297) 20.488 18.891 ( 3.375 20.167 -1.297) 20.488 ======================= Grid point 563 (107/112) ======================= q-point: ( 0.33 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.312 ( 17.627 17.627 -0.385) 24.931 2.382 ( 2.379 2.379 0.901) 3.483 2.510 ( 0.460 0.460 -1.062) 1.246 2.709 ( 10.334 10.334 -0.342) 14.618 3.147 ( 4.714 4.714 0.831) 6.719 3.352 ( 3.094 3.094 -0.283) 4.384 3.581 ( 1.489 1.489 0.977) 2.322 3.713 ( 1.509 1.509 -0.280) 2.152 3.778 ( 1.536 1.536 -0.437) 2.215 4.030 ( -6.180 -6.180 0.319) 8.746 5.159 ( 11.756 11.756 0.098) 16.625 5.563 ( 5.382 5.382 0.910) 7.666 10.822 ( -4.156 -4.156 -0.023) 5.878 11.598 ( -1.001 -1.001 0.099) 1.420 12.382 ( -28.322 -28.322 1.103) 40.069 12.932 ( -32.840 -32.840 -0.080) 46.442 18.890 ( 15.511 15.511 -2.916) 22.129 19.068 ( 10.428 10.428 -0.355) 14.751 ======================= Grid point 564 (108/112) ======================= q-point: ( 0.42 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.421 ( 2.143 2.705 0.976) 3.587 2.480 ( -0.233 0.271 2.342) 2.369 2.681 ( 13.659 13.324 -2.796) 19.285 2.876 ( 4.908 9.169 -0.338) 10.405 3.238 ( 4.404 4.963 0.647) 6.667 3.396 ( 0.142 2.376 -0.192) 2.388 3.574 ( 0.632 7.928 0.335) 7.960 3.772 ( 2.953 -0.774 0.216) 3.060 3.792 ( -1.121 2.217 0.502) 2.535 3.876 ( -7.259 -1.925 -0.625) 7.536 5.397 ( 10.617 8.053 0.256) 13.328 5.624 ( 0.294 5.705 0.766) 5.764 10.917 ( 12.897 -13.497 0.017) 18.668 11.641 ( 5.694 -11.769 0.044) 13.074 11.825 ( -26.248 -23.156 0.765) 35.010 12.301 ( -27.576 -30.783 -0.091) 41.329 19.131 ( 8.258 14.398 -2.207) 16.744 19.216 ( 4.030 12.098 -0.887) 12.783 ======================= Grid point 565 (109/112) ======================= q-point: (-0.50 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.460 ( -1.541 0.975 1.337) 2.261 2.460 ( 1.541 0.975 1.337) 2.261 2.880 ( -4.907 10.644 -0.999) 11.764 2.880 ( 4.907 10.644 -0.999) 11.764 3.334 ( -4.838 4.795 0.173) 6.814 3.334 ( 4.838 4.795 0.173) 6.814 3.669 ( -7.563 4.847 0.316) 8.989 3.669 ( 7.563 4.847 0.316) 8.989 3.815 ( -1.324 -0.547 -0.174) 1.444 3.815 ( 1.324 -0.547 -0.174) 1.444 5.568 ( -5.734 6.389 0.527) 8.601 5.568 ( 5.734 6.389 0.527) 8.601 11.306 ( -23.644 -19.119 0.314) 30.408 11.306 ( 23.644 -19.119 0.314) 30.408 11.854 ( -15.719 -22.914 -0.004) 27.788 11.854 ( 15.719 -22.914 -0.004) 27.788 19.236 ( -2.068 13.389 -1.528) 13.633 19.236 ( 2.068 13.389 -1.528) 13.633 ======================= Grid point 577 (110/112) ======================= q-point: ( 0.42 0.42 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.456 ( 1.233 1.233 1.029) 2.025 2.482 ( -0.085 -0.085 1.651) 1.655 2.936 ( 10.131 10.131 -1.358) 14.391 3.032 ( 5.241 5.241 -0.553) 7.432 3.332 ( 4.275 4.275 1.153) 6.155 3.426 ( 0.555 0.555 -0.318) 0.847 3.695 ( 3.400 3.400 1.197) 4.955 3.765 ( 0.974 0.974 -0.200) 1.391 3.810 ( -2.365 -2.365 0.433) 3.373 3.824 ( -0.848 -0.848 -0.857) 1.475 5.565 ( 7.581 7.581 0.133) 10.722 5.704 ( 1.651 1.651 0.505) 2.389 10.819 ( 3.941 3.941 0.106) 5.575 11.409 ( -17.920 -17.920 0.756) 25.354 11.454 ( -5.974 -5.974 -0.045) 8.448 11.728 ( -23.482 -23.482 -0.277) 33.209 19.353 ( 7.411 7.411 -2.013) 10.672 19.394 ( 5.375 5.375 -1.295) 7.711 ======================= Grid point 578 (111/112) ======================= q-point: (-0.50 0.42 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.475 ( -0.640 0.561 1.258) 1.519 2.475 ( 0.640 0.561 1.258) 1.519 3.065 ( -2.262 6.790 -0.792) 7.200 3.065 ( 2.262 6.790 -0.792) 7.200 3.407 ( -2.619 2.224 0.712) 3.508 3.407 ( 2.619 2.224 0.712) 3.508 3.742 ( -2.630 2.656 0.212) 3.743 3.742 ( 2.630 2.656 0.212) 3.743 3.807 ( -1.668 -0.474 -0.140) 1.740 3.807 ( 1.668 -0.474 -0.140) 1.740 5.684 ( -3.602 4.342 0.262) 5.648 5.684 ( 3.602 4.342 0.262) 5.648 11.047 ( -16.655 -5.854 0.396) 17.659 11.047 ( 16.655 -5.854 0.396) 17.659 11.433 ( -5.198 -17.521 -0.160) 18.276 11.433 ( 5.198 -17.521 -0.160) 18.276 19.438 ( -1.020 6.502 -1.697) 6.797 19.438 ( 1.020 6.502 -1.697) 6.797 ======================= Grid point 597 (112/112) ======================= q-point: (-0.50 -0.50 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.481 ( 0.000 0.000 1.209) 1.209 2.481 ( 0.000 0.000 1.209) 1.209 3.138 ( 0.000 0.000 -0.882) 0.882 3.138 ( 0.000 0.000 -0.882) 0.882 3.428 ( 0.000 0.000 1.111) 1.111 3.428 ( 0.000 0.000 1.111) 1.111 3.786 ( 0.000 0.000 -0.106) 0.106 3.786 ( 0.000 0.000 -0.106) 0.106 3.787 ( -0.000 -0.000 0.104) 0.104 3.787 ( 0.000 0.000 0.104) 0.104 5.730 ( 0.000 0.000 0.171) 0.171 5.730 ( 0.000 0.000 0.171) 0.171 11.024 ( 0.000 0.000 0.678) 0.678 11.024 ( 0.000 0.000 0.678) 0.678 11.212 ( -0.000 -0.000 -0.471) 0.471 11.212 ( 0.000 0.000 -0.471) 0.471 19.505 ( 0.000 0.000 -1.760) 1.760 19.505 ( 0.000 0.000 -1.760) 1.760 =================== 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 1001.153 1001.153 294.378 0.000 0.000 0.000 3/18144 20.0 265.270 265.270 53.894 0.000 0.000 0.000 3/18144 30.0 116.440 116.440 20.238 0.000 0.000 0.000 3/18144 40.0 74.772 74.772 11.912 0.000 0.000 0.000 3/18144 50.0 56.044 56.044 8.492 0.000 0.000 0.000 3/18144 60.0 45.370 45.370 6.653 0.000 0.000 0.000 3/18144 70.0 38.456 38.456 5.502 0.000 0.000 0.000 3/18144 80.0 33.607 33.607 4.710 0.000 0.000 0.000 3/18144 90.0 30.009 30.009 4.130 0.000 0.000 0.000 3/18144 100.0 27.219 27.219 3.685 0.000 0.000 0.000 3/18144 110.0 24.979 24.979 3.332 0.000 0.000 0.000 3/18144 120.0 23.130 23.130 3.046 0.000 0.000 0.000 3/18144 130.0 21.568 21.568 2.808 0.000 0.000 0.000 3/18144 140.0 20.225 20.225 2.607 0.000 0.000 0.000 3/18144 150.0 19.053 19.053 2.436 0.000 0.000 0.000 3/18144 160.0 18.019 18.019 2.287 0.000 0.000 0.000 3/18144 170.0 17.097 17.097 2.157 0.000 0.000 0.000 3/18144 180.0 16.269 16.269 2.042 0.000 0.000 0.000 3/18144 190.0 15.520 15.520 1.939 0.000 0.000 0.000 3/18144 200.0 14.839 14.839 1.847 0.000 0.000 0.000 3/18144 210.0 14.216 14.216 1.764 0.000 0.000 0.000 3/18144 220.0 13.644 13.644 1.688 0.000 0.000 0.000 3/18144 230.0 13.116 13.116 1.619 0.000 0.000 0.000 3/18144 240.0 12.628 12.628 1.555 0.000 0.000 0.000 3/18144 250.0 12.175 12.175 1.497 0.000 0.000 0.000 3/18144 260.0 11.753 11.753 1.443 0.000 0.000 0.000 3/18144 270.0 11.359 11.359 1.392 0.000 0.000 0.000 3/18144 280.0 10.991 10.991 1.346 0.000 0.000 0.000 3/18144 290.0 10.645 10.645 1.302 0.000 0.000 0.000 3/18144 300.0 10.321 10.321 1.261 0.000 0.000 0.000 3/18144 310.0 10.015 10.015 1.223 0.000 0.000 0.000 3/18144 320.0 9.727 9.727 1.187 0.000 0.000 0.000 3/18144 330.0 9.454 9.454 1.153 0.000 0.000 0.000 3/18144 340.0 9.197 9.197 1.121 0.000 0.000 0.000 3/18144 350.0 8.952 8.952 1.090 0.000 0.000 0.000 3/18144 360.0 8.721 8.721 1.062 0.000 0.000 0.000 3/18144 370.0 8.500 8.500 1.034 0.000 0.000 0.000 3/18144 380.0 8.291 8.291 1.008 0.000 0.000 0.000 3/18144 390.0 8.091 8.091 0.984 0.000 0.000 0.000 3/18144 400.0 7.901 7.901 0.960 0.000 0.000 0.000 3/18144 410.0 7.719 7.719 0.938 0.000 0.000 0.000 3/18144 420.0 7.545 7.545 0.917 0.000 0.000 0.000 3/18144 430.0 7.379 7.379 0.896 0.000 0.000 0.000 3/18144 440.0 7.220 7.220 0.877 0.000 0.000 0.000 3/18144 450.0 7.067 7.067 0.858 0.000 0.000 0.000 3/18144 460.0 6.921 6.921 0.840 0.000 0.000 0.000 3/18144 470.0 6.780 6.780 0.823 0.000 0.000 0.000 3/18144 480.0 6.645 6.645 0.806 0.000 0.000 0.000 3/18144 490.0 6.516 6.516 0.791 0.000 0.000 0.000 3/18144 500.0 6.391 6.391 0.775 0.000 0.000 0.000 3/18144 510.0 6.271 6.271 0.761 0.000 0.000 0.000 3/18144 520.0 6.155 6.155 0.746 0.000 0.000 0.000 3/18144 530.0 6.043 6.043 0.733 0.000 0.000 0.000 3/18144 540.0 5.935 5.935 0.720 0.000 0.000 0.000 3/18144 550.0 5.831 5.831 0.707 0.000 0.000 0.000 3/18144 560.0 5.731 5.731 0.695 0.000 0.000 0.000 3/18144 570.0 5.634 5.634 0.683 0.000 0.000 0.000 3/18144 580.0 5.540 5.540 0.672 0.000 0.000 0.000 3/18144 590.0 5.449 5.449 0.660 0.000 0.000 0.000 3/18144 600.0 5.361 5.361 0.650 0.000 0.000 0.000 3/18144 610.0 5.276 5.276 0.639 0.000 0.000 0.000 3/18144 620.0 5.193 5.193 0.629 0.000 0.000 0.000 3/18144 630.0 5.113 5.113 0.620 0.000 0.000 0.000 3/18144 640.0 5.036 5.036 0.610 0.000 0.000 0.000 3/18144 650.0 4.960 4.960 0.601 0.000 0.000 0.000 3/18144 660.0 4.887 4.887 0.592 0.000 0.000 0.000 3/18144 670.0 4.816 4.816 0.583 0.000 0.000 0.000 3/18144 680.0 4.747 4.747 0.575 0.000 0.000 0.000 3/18144 690.0 4.680 4.680 0.567 0.000 0.000 0.000 3/18144 700.0 4.615 4.615 0.559 0.000 0.000 0.000 3/18144 710.0 4.551 4.551 0.551 0.000 0.000 0.000 3/18144 720.0 4.490 4.490 0.544 0.000 0.000 0.000 3/18144 730.0 4.429 4.429 0.536 0.000 0.000 0.000 3/18144 740.0 4.371 4.371 0.529 0.000 0.000 0.000 3/18144 750.0 4.314 4.314 0.522 0.000 0.000 0.000 3/18144 760.0 4.258 4.258 0.516 0.000 0.000 0.000 3/18144 770.0 4.204 4.204 0.509 0.000 0.000 0.000 3/18144 780.0 4.151 4.151 0.503 0.000 0.000 0.000 3/18144 790.0 4.100 4.100 0.496 0.000 0.000 0.000 3/18144 800.0 4.050 4.050 0.490 0.000 0.000 0.000 3/18144 810.0 4.001 4.001 0.484 0.000 0.000 0.000 3/18144 820.0 3.953 3.953 0.479 0.000 0.000 0.000 3/18144 830.0 3.906 3.906 0.473 0.000 0.000 0.000 3/18144 840.0 3.860 3.860 0.467 0.000 0.000 0.000 3/18144 850.0 3.816 3.816 0.462 0.000 0.000 0.000 3/18144 860.0 3.772 3.772 0.457 0.000 0.000 0.000 3/18144 870.0 3.729 3.729 0.452 0.000 0.000 0.000 3/18144 880.0 3.688 3.688 0.446 0.000 0.000 0.000 3/18144 890.0 3.647 3.647 0.442 0.000 0.000 0.000 3/18144 900.0 3.607 3.607 0.437 0.000 0.000 0.000 3/18144 910.0 3.568 3.568 0.432 0.000 0.000 0.000 3/18144 920.0 3.530 3.530 0.427 0.000 0.000 0.000 3/18144 930.0 3.493 3.493 0.423 0.000 0.000 0.000 3/18144 940.0 3.456 3.456 0.418 0.000 0.000 0.000 3/18144 950.0 3.420 3.420 0.414 0.000 0.000 0.000 3/18144 960.0 3.385 3.385 0.410 0.000 0.000 0.000 3/18144 970.0 3.351 3.351 0.406 0.000 0.000 0.000 3/18144 980.0 3.317 3.317 0.402 0.000 0.000 0.000 3/18144 990.0 3.284 3.284 0.398 0.000 0.000 0.000 3/18144 1000.0 3.251 3.251 0.394 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 06:45:43]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|