----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:13:48]------------------------- 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 3.878406750000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.878406750000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.340084420000000 Atomic positions (fractional): *1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 2 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 *3 Cl 0.50000000000000 0.00000000000000 0.64899775496777 35.453 4 Cl 0.00000000000000 0.50000000000000 0.35100224503223 35.453 *5 Bi 0.00000000000000 0.50000000000000 0.82772247167694 208.980 6 Bi 0.50000000000000 0.00000000000000 0.17227752832306 208.980 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.878406750000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.878406750000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.340084420000000 Atomic positions (fractional): *1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 2 *3 Cl 0.50000000000000 0.00000000000000 0.64899775496777 35.453 > 3 4 Cl 0.00000000000000 0.50000000000000 0.35100224503223 35.453 > 4 *5 Bi 0.00000000000000 0.50000000000000 0.82772247167694 208.980 > 5 6 Bi 0.50000000000000 0.00000000000000 0.17227752832306 208.980 > 6 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.635220250000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.635220250000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.680168840000000 Atomic positions (fractional): *1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 1 3 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 1 4 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 1 5 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 1 6 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 1 7 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 1 8 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 1 9 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 1 10 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 1 11 O 0.33333333333333 0.00000000000000 0.50000000000000 15.999 > 1 12 O 0.66666666666667 0.00000000000000 0.50000000000000 15.999 > 1 13 O 0.00000000000000 0.33333333333333 0.50000000000000 15.999 > 1 14 O 0.33333333333333 0.33333333333333 0.50000000000000 15.999 > 1 15 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 1 16 O 0.00000000000000 0.66666666666667 0.50000000000000 15.999 > 1 17 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 1 18 O 0.66666666666667 0.66666666666667 0.50000000000000 15.999 > 1 19 O 0.16666666666667 0.16666666666667 0.00000000000000 15.999 > 2 20 O 0.50000000000000 0.16666666666667 0.00000000000000 15.999 > 2 21 O 0.83333333333333 0.16666666666667 0.00000000000000 15.999 > 2 22 O 0.16666666666667 0.50000000000000 0.00000000000000 15.999 > 2 23 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 2 24 O 0.83333333333333 0.50000000000000 0.00000000000000 15.999 > 2 25 O 0.16666666666667 0.83333333333333 0.00000000000000 15.999 > 2 26 O 0.50000000000000 0.83333333333333 0.00000000000000 15.999 > 2 27 O 0.83333333333333 0.83333333333333 0.00000000000000 15.999 > 2 28 O 0.16666666666667 0.16666666666667 0.50000000000000 15.999 > 2 29 O 0.50000000000000 0.16666666666667 0.50000000000000 15.999 > 2 30 O 0.83333333333333 0.16666666666667 0.50000000000000 15.999 > 2 31 O 0.16666666666667 0.50000000000000 0.50000000000000 15.999 > 2 32 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 2 33 O 0.83333333333333 0.50000000000000 0.50000000000000 15.999 > 2 34 O 0.16666666666667 0.83333333333333 0.50000000000000 15.999 > 2 35 O 0.50000000000000 0.83333333333333 0.50000000000000 15.999 > 2 36 O 0.83333333333333 0.83333333333333 0.50000000000000 15.999 > 2 *37 Cl 0.16666666666667 0.00000000000000 0.32449887748388 35.453 > 3 38 Cl 0.50000000000000 0.00000000000000 0.32449887748388 35.453 > 3 39 Cl 0.83333333333333 0.00000000000000 0.32449887748388 35.453 > 3 40 Cl 0.16666666666667 0.33333333333333 0.32449887748388 35.453 > 3 41 Cl 0.50000000000000 0.33333333333333 0.32449887748388 35.453 > 3 42 Cl 0.83333333333333 0.33333333333333 0.32449887748388 35.453 > 3 43 Cl 0.16666666666667 0.66666666666667 0.32449887748388 35.453 > 3 44 Cl 0.50000000000000 0.66666666666667 0.32449887748388 35.453 > 3 45 Cl 0.83333333333333 0.66666666666667 0.32449887748388 35.453 > 3 46 Cl 0.16666666666667 0.00000000000000 0.82449887748388 35.453 > 3 47 Cl 0.50000000000000 0.00000000000000 0.82449887748388 35.453 > 3 48 Cl 0.83333333333333 0.00000000000000 0.82449887748388 35.453 > 3 49 Cl 0.16666666666667 0.33333333333333 0.82449887748388 35.453 > 3 50 Cl 0.50000000000000 0.33333333333333 0.82449887748388 35.453 > 3 51 Cl 0.83333333333333 0.33333333333333 0.82449887748388 35.453 > 3 52 Cl 0.16666666666667 0.66666666666667 0.82449887748388 35.453 > 3 53 Cl 0.50000000000000 0.66666666666667 0.82449887748388 35.453 > 3 54 Cl 0.83333333333333 0.66666666666667 0.82449887748388 35.453 > 3 55 Cl 0.00000000000000 0.16666666666667 0.17550112251612 35.453 > 4 56 Cl 0.33333333333333 0.16666666666667 0.17550112251612 35.453 > 4 57 Cl 0.66666666666667 0.16666666666667 0.17550112251612 35.453 > 4 58 Cl 0.00000000000000 0.50000000000000 0.17550112251612 35.453 > 4 59 Cl 0.33333333333333 0.50000000000000 0.17550112251612 35.453 > 4 60 Cl 0.66666666666667 0.50000000000000 0.17550112251612 35.453 > 4 61 Cl 0.00000000000000 0.83333333333333 0.17550112251612 35.453 > 4 62 Cl 0.33333333333333 0.83333333333333 0.17550112251612 35.453 > 4 63 Cl 0.66666666666667 0.83333333333333 0.17550112251612 35.453 > 4 64 Cl 0.00000000000000 0.16666666666667 0.67550112251612 35.453 > 4 65 Cl 0.33333333333333 0.16666666666667 0.67550112251612 35.453 > 4 66 Cl 0.66666666666667 0.16666666666667 0.67550112251612 35.453 > 4 67 Cl 0.00000000000000 0.50000000000000 0.67550112251612 35.453 > 4 68 Cl 0.33333333333333 0.50000000000000 0.67550112251612 35.453 > 4 69 Cl 0.66666666666667 0.50000000000000 0.67550112251612 35.453 > 4 70 Cl 0.00000000000000 0.83333333333333 0.67550112251612 35.453 > 4 71 Cl 0.33333333333333 0.83333333333333 0.67550112251612 35.453 > 4 72 Cl 0.66666666666667 0.83333333333333 0.67550112251612 35.453 > 4 *73 Bi 0.00000000000000 0.16666666666667 0.41386123583847 208.980 > 5 74 Bi 0.33333333333333 0.16666666666667 0.41386123583847 208.980 > 5 75 Bi 0.66666666666667 0.16666666666667 0.41386123583847 208.980 > 5 76 Bi 0.00000000000000 0.50000000000000 0.41386123583847 208.980 > 5 77 Bi 0.33333333333333 0.50000000000000 0.41386123583847 208.980 > 5 78 Bi 0.66666666666667 0.50000000000000 0.41386123583847 208.980 > 5 79 Bi 0.00000000000000 0.83333333333333 0.41386123583847 208.980 > 5 80 Bi 0.33333333333333 0.83333333333333 0.41386123583847 208.980 > 5 81 Bi 0.66666666666667 0.83333333333333 0.41386123583847 208.980 > 5 82 Bi 0.00000000000000 0.16666666666667 0.91386123583847 208.980 > 5 83 Bi 0.33333333333333 0.16666666666667 0.91386123583847 208.980 > 5 84 Bi 0.66666666666667 0.16666666666667 0.91386123583847 208.980 > 5 85 Bi 0.00000000000000 0.50000000000000 0.91386123583847 208.980 > 5 86 Bi 0.33333333333333 0.50000000000000 0.91386123583847 208.980 > 5 87 Bi 0.66666666666667 0.50000000000000 0.91386123583847 208.980 > 5 88 Bi 0.00000000000000 0.83333333333333 0.91386123583847 208.980 > 5 89 Bi 0.33333333333333 0.83333333333333 0.91386123583847 208.980 > 5 90 Bi 0.66666666666667 0.83333333333333 0.91386123583847 208.980 > 5 91 Bi 0.16666666666667 0.00000000000000 0.08613876416153 208.980 > 6 92 Bi 0.50000000000000 0.00000000000000 0.08613876416153 208.980 > 6 93 Bi 0.83333333333333 0.00000000000000 0.08613876416153 208.980 > 6 94 Bi 0.16666666666667 0.33333333333333 0.08613876416153 208.980 > 6 95 Bi 0.50000000000000 0.33333333333333 0.08613876416153 208.980 > 6 96 Bi 0.83333333333333 0.33333333333333 0.08613876416153 208.980 > 6 97 Bi 0.16666666666667 0.66666666666667 0.08613876416153 208.980 > 6 98 Bi 0.50000000000000 0.66666666666667 0.08613876416153 208.980 > 6 99 Bi 0.83333333333333 0.66666666666667 0.08613876416153 208.980 > 6 100 Bi 0.16666666666667 0.00000000000000 0.58613876416153 208.980 > 6 101 Bi 0.50000000000000 0.00000000000000 0.58613876416153 208.980 > 6 102 Bi 0.83333333333333 0.00000000000000 0.58613876416153 208.980 > 6 103 Bi 0.16666666666667 0.33333333333333 0.58613876416153 208.980 > 6 104 Bi 0.50000000000000 0.33333333333333 0.58613876416153 208.980 > 6 105 Bi 0.83333333333333 0.33333333333333 0.58613876416153 208.980 > 6 106 Bi 0.16666666666667 0.66666666666667 0.58613876416153 208.980 > 6 107 Bi 0.50000000000000 0.66666666666667 0.58613876416153 208.980 > 6 108 Bi 0.83333333333333 0.66666666666667 0.58613876416153 208.980 > 6 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.7143115 0.0000000 0.0000000 0.0000000 6.7143115 0.0000000 0.0000000 0.0000000 5.2321064 -------------------------- Born effective charges -------------------------- 1 O -3.2945296 0.0000000 0.0000000 0.0000000 -3.2945296 0.0000000 0.0000000 0.0000000 -2.1427277 2 O -3.2945296 0.0000000 0.0000000 0.0000000 -3.2945296 0.0000000 0.0000000 0.0000000 -2.1427277 3 Cl -2.1155887 0.0000000 0.0000000 0.0000000 -2.1155887 0.0000000 0.0000000 0.0000000 -1.4310826 4 Cl -2.1155887 0.0000000 0.0000000 0.0000000 -2.1155887 0.0000000 0.0000000 0.0000000 -1.4310826 5 Bi 5.4101183 0.0000000 0.0000000 0.0000000 5.4101183 0.0000000 0.0000000 0.0000000 3.5738103 6 Bi 5.4101183 0.0000000 0.0000000 0.0000000 5.4101183 0.0000000 0.0000000 0.0000000 3.5738103 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 324/324 Permutation basis: 3366/3366 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 256 Number of blocks in projector: 262 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 96 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 72 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 64 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 24 Use standard eigh solver. Tree of FC basis block matrices: - (256, 250), data: False |-- (24, 24), data: True |-- (64, 61), data: True |-- (72, 72), data: True |-- (96, 93), data: True ----- Solver_atoms: 1 -- 108 / 108 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 80 / 80 - Time: 0.141 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.146 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 324/324 Permutation basis: 3366/3366 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 256 Number of blocks in projector: 262 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 96 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 72 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 64 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 24 Use standard eigh solver. Tree of FC basis block matrices: - (256, 250), data: False |-- (24, 24), data: True |-- (64, 61), data: True |-- (72, 72), data: True |-- (96, 93), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 05:13:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:13:52]------------------------- 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 3.878406750000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.878406750000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.340084420000000 Atomic positions (fractional): 1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 2 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 3 Cl 0.50000000000000 0.00000000000000 0.64899775496777 35.453 4 Cl 0.00000000000000 0.50000000000000 0.35100224503223 35.453 5 Bi 0.00000000000000 0.50000000000000 0.82772247167694 208.980 6 Bi 0.50000000000000 0.00000000000000 0.17227752832306 208.980 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.635220250000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.635220250000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.680168840000000 Atomic positions (fractional): 1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 1 3 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 1 4 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 1 5 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 1 6 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 1 7 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 1 8 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 1 9 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 1 10 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 1 11 O 0.33333333333333 0.00000000000000 0.50000000000000 15.999 > 1 12 O 0.66666666666667 0.00000000000000 0.50000000000000 15.999 > 1 13 O 0.00000000000000 0.33333333333333 0.50000000000000 15.999 > 1 14 O 0.33333333333333 0.33333333333333 0.50000000000000 15.999 > 1 15 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 1 16 O 0.00000000000000 0.66666666666667 0.50000000000000 15.999 > 1 17 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 1 18 O 0.66666666666667 0.66666666666667 0.50000000000000 15.999 > 1 19 O 0.16666666666667 0.16666666666667 0.00000000000000 15.999 > 19 20 O 0.50000000000000 0.16666666666667 0.00000000000000 15.999 > 19 21 O 0.83333333333333 0.16666666666667 0.00000000000000 15.999 > 19 22 O 0.16666666666667 0.50000000000000 0.00000000000000 15.999 > 19 23 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 19 24 O 0.83333333333333 0.50000000000000 0.00000000000000 15.999 > 19 25 O 0.16666666666667 0.83333333333333 0.00000000000000 15.999 > 19 26 O 0.50000000000000 0.83333333333333 0.00000000000000 15.999 > 19 27 O 0.83333333333333 0.83333333333333 0.00000000000000 15.999 > 19 28 O 0.16666666666667 0.16666666666667 0.50000000000000 15.999 > 19 29 O 0.50000000000000 0.16666666666667 0.50000000000000 15.999 > 19 30 O 0.83333333333333 0.16666666666667 0.50000000000000 15.999 > 19 31 O 0.16666666666667 0.50000000000000 0.50000000000000 15.999 > 19 32 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 19 33 O 0.83333333333333 0.50000000000000 0.50000000000000 15.999 > 19 34 O 0.16666666666667 0.83333333333333 0.50000000000000 15.999 > 19 35 O 0.50000000000000 0.83333333333333 0.50000000000000 15.999 > 19 36 O 0.83333333333333 0.83333333333333 0.50000000000000 15.999 > 19 37 Cl 0.16666666666667 0.00000000000000 0.32449887748388 35.453 > 37 38 Cl 0.50000000000000 0.00000000000000 0.32449887748388 35.453 > 37 39 Cl 0.83333333333333 0.00000000000000 0.32449887748388 35.453 > 37 40 Cl 0.16666666666667 0.33333333333333 0.32449887748388 35.453 > 37 41 Cl 0.50000000000000 0.33333333333333 0.32449887748388 35.453 > 37 42 Cl 0.83333333333333 0.33333333333333 0.32449887748388 35.453 > 37 43 Cl 0.16666666666667 0.66666666666667 0.32449887748388 35.453 > 37 44 Cl 0.50000000000000 0.66666666666667 0.32449887748388 35.453 > 37 45 Cl 0.83333333333333 0.66666666666667 0.32449887748388 35.453 > 37 46 Cl 0.16666666666667 0.00000000000000 0.82449887748388 35.453 > 37 47 Cl 0.50000000000000 0.00000000000000 0.82449887748388 35.453 > 37 48 Cl 0.83333333333333 0.00000000000000 0.82449887748388 35.453 > 37 49 Cl 0.16666666666667 0.33333333333333 0.82449887748388 35.453 > 37 50 Cl 0.50000000000000 0.33333333333333 0.82449887748388 35.453 > 37 51 Cl 0.83333333333333 0.33333333333333 0.82449887748388 35.453 > 37 52 Cl 0.16666666666667 0.66666666666667 0.82449887748388 35.453 > 37 53 Cl 0.50000000000000 0.66666666666667 0.82449887748388 35.453 > 37 54 Cl 0.83333333333333 0.66666666666667 0.82449887748388 35.453 > 37 55 Cl 0.00000000000000 0.16666666666667 0.17550112251612 35.453 > 55 56 Cl 0.33333333333333 0.16666666666667 0.17550112251612 35.453 > 55 57 Cl 0.66666666666667 0.16666666666667 0.17550112251612 35.453 > 55 58 Cl 0.00000000000000 0.50000000000000 0.17550112251612 35.453 > 55 59 Cl 0.33333333333333 0.50000000000000 0.17550112251612 35.453 > 55 60 Cl 0.66666666666667 0.50000000000000 0.17550112251612 35.453 > 55 61 Cl 0.00000000000000 0.83333333333333 0.17550112251612 35.453 > 55 62 Cl 0.33333333333333 0.83333333333333 0.17550112251612 35.453 > 55 63 Cl 0.66666666666667 0.83333333333333 0.17550112251612 35.453 > 55 64 Cl 0.00000000000000 0.16666666666667 0.67550112251612 35.453 > 55 65 Cl 0.33333333333333 0.16666666666667 0.67550112251612 35.453 > 55 66 Cl 0.66666666666667 0.16666666666667 0.67550112251612 35.453 > 55 67 Cl 0.00000000000000 0.50000000000000 0.67550112251612 35.453 > 55 68 Cl 0.33333333333333 0.50000000000000 0.67550112251612 35.453 > 55 69 Cl 0.66666666666667 0.50000000000000 0.67550112251612 35.453 > 55 70 Cl 0.00000000000000 0.83333333333333 0.67550112251612 35.453 > 55 71 Cl 0.33333333333333 0.83333333333333 0.67550112251612 35.453 > 55 72 Cl 0.66666666666667 0.83333333333333 0.67550112251612 35.453 > 55 73 Bi 0.00000000000000 0.16666666666667 0.41386123583847 208.980 > 73 74 Bi 0.33333333333333 0.16666666666667 0.41386123583847 208.980 > 73 75 Bi 0.66666666666667 0.16666666666667 0.41386123583847 208.980 > 73 76 Bi 0.00000000000000 0.50000000000000 0.41386123583847 208.980 > 73 77 Bi 0.33333333333333 0.50000000000000 0.41386123583847 208.980 > 73 78 Bi 0.66666666666667 0.50000000000000 0.41386123583847 208.980 > 73 79 Bi 0.00000000000000 0.83333333333333 0.41386123583847 208.980 > 73 80 Bi 0.33333333333333 0.83333333333333 0.41386123583847 208.980 > 73 81 Bi 0.66666666666667 0.83333333333333 0.41386123583847 208.980 > 73 82 Bi 0.00000000000000 0.16666666666667 0.91386123583847 208.980 > 73 83 Bi 0.33333333333333 0.16666666666667 0.91386123583847 208.980 > 73 84 Bi 0.66666666666667 0.16666666666667 0.91386123583847 208.980 > 73 85 Bi 0.00000000000000 0.50000000000000 0.91386123583847 208.980 > 73 86 Bi 0.33333333333333 0.50000000000000 0.91386123583847 208.980 > 73 87 Bi 0.66666666666667 0.50000000000000 0.91386123583847 208.980 > 73 88 Bi 0.00000000000000 0.83333333333333 0.91386123583847 208.980 > 73 89 Bi 0.33333333333333 0.83333333333333 0.91386123583847 208.980 > 73 90 Bi 0.66666666666667 0.83333333333333 0.91386123583847 208.980 > 73 91 Bi 0.16666666666667 0.00000000000000 0.08613876416153 208.980 > 91 92 Bi 0.50000000000000 0.00000000000000 0.08613876416153 208.980 > 91 93 Bi 0.83333333333333 0.00000000000000 0.08613876416153 208.980 > 91 94 Bi 0.16666666666667 0.33333333333333 0.08613876416153 208.980 > 91 95 Bi 0.50000000000000 0.33333333333333 0.08613876416153 208.980 > 91 96 Bi 0.83333333333333 0.33333333333333 0.08613876416153 208.980 > 91 97 Bi 0.16666666666667 0.66666666666667 0.08613876416153 208.980 > 91 98 Bi 0.50000000000000 0.66666666666667 0.08613876416153 208.980 > 91 99 Bi 0.83333333333333 0.66666666666667 0.08613876416153 208.980 > 91 100 Bi 0.16666666666667 0.00000000000000 0.58613876416153 208.980 > 91 101 Bi 0.50000000000000 0.00000000000000 0.58613876416153 208.980 > 91 102 Bi 0.83333333333333 0.00000000000000 0.58613876416153 208.980 > 91 103 Bi 0.16666666666667 0.33333333333333 0.58613876416153 208.980 > 91 104 Bi 0.50000000000000 0.33333333333333 0.58613876416153 208.980 > 91 105 Bi 0.83333333333333 0.33333333333333 0.58613876416153 208.980 > 91 106 Bi 0.16666666666667 0.66666666666667 0.58613876416153 208.980 > 91 107 Bi 0.50000000000000 0.66666666666667 0.58613876416153 208.980 > 91 108 Bi 0.83333333333333 0.66666666666667 0.58613876416153 208.980 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.7143115 0.0000000 0.0000000 0.0000000 6.7143115 0.0000000 0.0000000 0.0000000 5.2321064 -------------------------- Born effective charges -------------------------- 1 O -3.2945296 0.0000000 0.0000000 0.0000000 -3.2945296 0.0000000 0.0000000 0.0000000 -2.1427277 2 O -3.2945296 0.0000000 0.0000000 0.0000000 -3.2945296 0.0000000 0.0000000 0.0000000 -2.1427277 3 Cl -2.1155887 0.0000000 0.0000000 0.0000000 -2.1155887 0.0000000 0.0000000 0.0000000 -1.4310826 4 Cl -2.1155887 0.0000000 0.0000000 0.0000000 -2.1155887 0.0000000 0.0000000 0.0000000 -1.4310826 5 Bi 5.4101183 0.0000000 0.0000000 0.0000000 5.4101183 0.0000000 0.0000000 0.0000000 3.5738103 6 Bi 5.4101183 0.0000000 0.0000000 0.0000000 5.4101183 0.0000000 0.0000000 0.0000000 3.5738103 ---------------------------------------------------------------------------- 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 05:13:57]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:13:57]------------------------- 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 3.878406750000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.878406750000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.340084420000000 Atomic positions (fractional): 1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 2 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 3 Cl 0.50000000000000 0.00000000000000 0.64899775496777 35.453 4 Cl 0.00000000000000 0.50000000000000 0.35100224503223 35.453 5 Bi 0.00000000000000 0.50000000000000 0.82772247167694 208.980 6 Bi 0.50000000000000 0.00000000000000 0.17227752832306 208.980 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.635220250000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.635220250000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.680168840000000 Atomic positions (fractional): 1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 1 3 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 1 4 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 1 5 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 1 6 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 1 7 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 1 8 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 1 9 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 1 10 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 1 11 O 0.33333333333333 0.00000000000000 0.50000000000000 15.999 > 1 12 O 0.66666666666667 0.00000000000000 0.50000000000000 15.999 > 1 13 O 0.00000000000000 0.33333333333333 0.50000000000000 15.999 > 1 14 O 0.33333333333333 0.33333333333333 0.50000000000000 15.999 > 1 15 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 1 16 O 0.00000000000000 0.66666666666667 0.50000000000000 15.999 > 1 17 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 1 18 O 0.66666666666667 0.66666666666667 0.50000000000000 15.999 > 1 19 O 0.16666666666667 0.16666666666667 0.00000000000000 15.999 > 19 20 O 0.50000000000000 0.16666666666667 0.00000000000000 15.999 > 19 21 O 0.83333333333333 0.16666666666667 0.00000000000000 15.999 > 19 22 O 0.16666666666667 0.50000000000000 0.00000000000000 15.999 > 19 23 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 19 24 O 0.83333333333333 0.50000000000000 0.00000000000000 15.999 > 19 25 O 0.16666666666667 0.83333333333333 0.00000000000000 15.999 > 19 26 O 0.50000000000000 0.83333333333333 0.00000000000000 15.999 > 19 27 O 0.83333333333333 0.83333333333333 0.00000000000000 15.999 > 19 28 O 0.16666666666667 0.16666666666667 0.50000000000000 15.999 > 19 29 O 0.50000000000000 0.16666666666667 0.50000000000000 15.999 > 19 30 O 0.83333333333333 0.16666666666667 0.50000000000000 15.999 > 19 31 O 0.16666666666667 0.50000000000000 0.50000000000000 15.999 > 19 32 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 19 33 O 0.83333333333333 0.50000000000000 0.50000000000000 15.999 > 19 34 O 0.16666666666667 0.83333333333333 0.50000000000000 15.999 > 19 35 O 0.50000000000000 0.83333333333333 0.50000000000000 15.999 > 19 36 O 0.83333333333333 0.83333333333333 0.50000000000000 15.999 > 19 37 Cl 0.16666666666667 0.00000000000000 0.32449887748388 35.453 > 37 38 Cl 0.50000000000000 0.00000000000000 0.32449887748388 35.453 > 37 39 Cl 0.83333333333333 0.00000000000000 0.32449887748388 35.453 > 37 40 Cl 0.16666666666667 0.33333333333333 0.32449887748388 35.453 > 37 41 Cl 0.50000000000000 0.33333333333333 0.32449887748388 35.453 > 37 42 Cl 0.83333333333333 0.33333333333333 0.32449887748388 35.453 > 37 43 Cl 0.16666666666667 0.66666666666667 0.32449887748388 35.453 > 37 44 Cl 0.50000000000000 0.66666666666667 0.32449887748388 35.453 > 37 45 Cl 0.83333333333333 0.66666666666667 0.32449887748388 35.453 > 37 46 Cl 0.16666666666667 0.00000000000000 0.82449887748388 35.453 > 37 47 Cl 0.50000000000000 0.00000000000000 0.82449887748388 35.453 > 37 48 Cl 0.83333333333333 0.00000000000000 0.82449887748388 35.453 > 37 49 Cl 0.16666666666667 0.33333333333333 0.82449887748388 35.453 > 37 50 Cl 0.50000000000000 0.33333333333333 0.82449887748388 35.453 > 37 51 Cl 0.83333333333333 0.33333333333333 0.82449887748388 35.453 > 37 52 Cl 0.16666666666667 0.66666666666667 0.82449887748388 35.453 > 37 53 Cl 0.50000000000000 0.66666666666667 0.82449887748388 35.453 > 37 54 Cl 0.83333333333333 0.66666666666667 0.82449887748388 35.453 > 37 55 Cl 0.00000000000000 0.16666666666667 0.17550112251612 35.453 > 55 56 Cl 0.33333333333333 0.16666666666667 0.17550112251612 35.453 > 55 57 Cl 0.66666666666667 0.16666666666667 0.17550112251612 35.453 > 55 58 Cl 0.00000000000000 0.50000000000000 0.17550112251612 35.453 > 55 59 Cl 0.33333333333333 0.50000000000000 0.17550112251612 35.453 > 55 60 Cl 0.66666666666667 0.50000000000000 0.17550112251612 35.453 > 55 61 Cl 0.00000000000000 0.83333333333333 0.17550112251612 35.453 > 55 62 Cl 0.33333333333333 0.83333333333333 0.17550112251612 35.453 > 55 63 Cl 0.66666666666667 0.83333333333333 0.17550112251612 35.453 > 55 64 Cl 0.00000000000000 0.16666666666667 0.67550112251612 35.453 > 55 65 Cl 0.33333333333333 0.16666666666667 0.67550112251612 35.453 > 55 66 Cl 0.66666666666667 0.16666666666667 0.67550112251612 35.453 > 55 67 Cl 0.00000000000000 0.50000000000000 0.67550112251612 35.453 > 55 68 Cl 0.33333333333333 0.50000000000000 0.67550112251612 35.453 > 55 69 Cl 0.66666666666667 0.50000000000000 0.67550112251612 35.453 > 55 70 Cl 0.00000000000000 0.83333333333333 0.67550112251612 35.453 > 55 71 Cl 0.33333333333333 0.83333333333333 0.67550112251612 35.453 > 55 72 Cl 0.66666666666667 0.83333333333333 0.67550112251612 35.453 > 55 73 Bi 0.00000000000000 0.16666666666667 0.41386123583847 208.980 > 73 74 Bi 0.33333333333333 0.16666666666667 0.41386123583847 208.980 > 73 75 Bi 0.66666666666667 0.16666666666667 0.41386123583847 208.980 > 73 76 Bi 0.00000000000000 0.50000000000000 0.41386123583847 208.980 > 73 77 Bi 0.33333333333333 0.50000000000000 0.41386123583847 208.980 > 73 78 Bi 0.66666666666667 0.50000000000000 0.41386123583847 208.980 > 73 79 Bi 0.00000000000000 0.83333333333333 0.41386123583847 208.980 > 73 80 Bi 0.33333333333333 0.83333333333333 0.41386123583847 208.980 > 73 81 Bi 0.66666666666667 0.83333333333333 0.41386123583847 208.980 > 73 82 Bi 0.00000000000000 0.16666666666667 0.91386123583847 208.980 > 73 83 Bi 0.33333333333333 0.16666666666667 0.91386123583847 208.980 > 73 84 Bi 0.66666666666667 0.16666666666667 0.91386123583847 208.980 > 73 85 Bi 0.00000000000000 0.50000000000000 0.91386123583847 208.980 > 73 86 Bi 0.33333333333333 0.50000000000000 0.91386123583847 208.980 > 73 87 Bi 0.66666666666667 0.50000000000000 0.91386123583847 208.980 > 73 88 Bi 0.00000000000000 0.83333333333333 0.91386123583847 208.980 > 73 89 Bi 0.33333333333333 0.83333333333333 0.91386123583847 208.980 > 73 90 Bi 0.66666666666667 0.83333333333333 0.91386123583847 208.980 > 73 91 Bi 0.16666666666667 0.00000000000000 0.08613876416153 208.980 > 91 92 Bi 0.50000000000000 0.00000000000000 0.08613876416153 208.980 > 91 93 Bi 0.83333333333333 0.00000000000000 0.08613876416153 208.980 > 91 94 Bi 0.16666666666667 0.33333333333333 0.08613876416153 208.980 > 91 95 Bi 0.50000000000000 0.33333333333333 0.08613876416153 208.980 > 91 96 Bi 0.83333333333333 0.33333333333333 0.08613876416153 208.980 > 91 97 Bi 0.16666666666667 0.66666666666667 0.08613876416153 208.980 > 91 98 Bi 0.50000000000000 0.66666666666667 0.08613876416153 208.980 > 91 99 Bi 0.83333333333333 0.66666666666667 0.08613876416153 208.980 > 91 100 Bi 0.16666666666667 0.00000000000000 0.58613876416153 208.980 > 91 101 Bi 0.50000000000000 0.00000000000000 0.58613876416153 208.980 > 91 102 Bi 0.83333333333333 0.00000000000000 0.58613876416153 208.980 > 91 103 Bi 0.16666666666667 0.33333333333333 0.58613876416153 208.980 > 91 104 Bi 0.50000000000000 0.33333333333333 0.58613876416153 208.980 > 91 105 Bi 0.83333333333333 0.33333333333333 0.58613876416153 208.980 > 91 106 Bi 0.16666666666667 0.66666666666667 0.58613876416153 208.980 > 91 107 Bi 0.50000000000000 0.66666666666667 0.58613876416153 208.980 > 91 108 Bi 0.83333333333333 0.66666666666667 0.58613876416153 208.980 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.7143115 0.0000000 0.0000000 0.0000000 6.7143115 0.0000000 0.0000000 0.0000000 5.2321064 -------------------------- Born effective charges -------------------------- 1 O -3.2945296 0.0000000 0.0000000 0.0000000 -3.2945296 0.0000000 0.0000000 0.0000000 -2.1427277 2 O -3.2945296 0.0000000 0.0000000 0.0000000 -3.2945296 0.0000000 0.0000000 0.0000000 -2.1427277 3 Cl -2.1155887 0.0000000 0.0000000 0.0000000 -2.1155887 0.0000000 0.0000000 0.0000000 -1.4310826 4 Cl -2.1155887 0.0000000 0.0000000 0.0000000 -2.1155887 0.0000000 0.0000000 0.0000000 -1.4310826 5 Bi 5.4101183 0.0000000 0.0000000 0.0000000 5.4101183 0.0000000 0.0000000 0.0000000 3.5738103 6 Bi 5.4101183 0.0000000 0.0000000 0.0000000 5.4101183 0.0000000 0.0000000 0.0000000 3.5738103 ---------------------------------------------------------------------------- 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 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 13 13 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: 0.87, Number of G-points: 313, 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: 3.36e-05 3.36e-05 5.83e-04 5.83e-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 2.239 ( 0.000 0.000 -0.000) 0.000 2.239 ( 0.000 0.000 0.000) 0.000 2.815 ( 0.000 0.000 0.000) 0.000 2.815 ( -0.000 0.000 -0.000) 0.000 3.879 ( 0.000 0.000 0.000) 0.000 4.308 ( 0.000 0.000 0.000) 0.000 4.308 ( 0.000 0.000 0.000) 0.000 4.347 ( 0.000 0.000 0.000) 0.000 5.804 ( 0.000 0.000 0.000) 0.000 9.273 ( 0.000 -0.000 0.000) 0.000 9.273 ( 0.000 0.000 0.000) 0.000 12.121 ( 0.000 0.000 0.000) 0.000 13.630 ( -0.000 0.000 -0.000) 0.000 13.630 ( 0.000 0.000 0.000) 0.000 14.445 ( 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: 3.36e-05 3.36e-05 5.83e-04 5.83e-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| 0.270 ( 16.806 0.000 0.000) 16.806 0.544 ( 26.048 0.000 0.000) 26.048 0.811 ( 40.272 0.000 0.000) 40.272 2.233 ( -0.587 0.000 0.000) 0.587 2.444 ( 18.929 0.000 0.000) 18.929 2.891 ( 7.565 0.000 0.000) 7.565 3.903 ( 2.410 0.000 0.000) 2.410 4.296 ( -1.142 0.000 0.000) 1.142 4.312 ( -3.459 0.000 0.000) 3.459 4.324 ( 1.569 0.000 0.000) 1.569 5.033 ( -5.848 0.000 0.000) 5.848 5.784 ( -2.022 0.000 0.000) 2.022 9.393 ( 11.898 0.000 0.000) 11.898 12.099 ( -2.252 0.000 0.000) 2.252 13.426 ( -1.721 0.000 0.000) 1.721 13.594 ( -3.608 0.000 0.000) 3.608 13.605 ( -3.208 0.000 0.000) 3.208 14.345 ( -9.280 0.000 0.000) 9.280 ======================= Grid point 2 (3/112) ======================= q-point: ( 0.15 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-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| 0.649 ( 20.493 0.000 0.000) 20.493 1.013 ( 20.899 0.000 0.000) 20.899 1.581 ( 36.753 0.000 0.000) 36.753 2.216 ( -1.154 0.000 0.000) 1.154 2.906 ( 25.841 0.000 0.000) 25.841 3.105 ( 13.625 0.000 0.000) 13.625 3.975 ( 4.762 0.000 0.000) 4.762 4.218 ( -5.744 0.000 0.000) 5.744 4.264 ( -1.881 0.000 0.000) 1.881 4.366 ( 2.587 0.000 0.000) 2.587 4.877 ( -9.387 0.000 0.000) 9.387 5.721 ( -4.438 0.000 0.000) 4.438 9.729 ( 21.465 0.000 0.000) 21.465 12.033 ( -4.287 0.000 0.000) 4.287 13.371 ( -3.867 0.000 0.000) 3.867 13.451 ( -13.764 0.000 0.000) 13.764 13.488 ( -7.146 0.000 0.000) 7.146 14.140 ( -9.403 0.000 0.000) 9.403 ======================= Grid point 3 (4/112) ======================= q-point: ( 0.23 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-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| 1.056 ( 20.233 0.000 0.000) 20.233 1.370 ( 15.212 0.000 0.000) 15.212 2.188 ( -1.707 0.000 0.000) 1.707 2.233 ( 27.830 0.000 0.000) 27.830 3.411 ( 16.630 0.000 0.000) 16.630 3.413 ( 24.322 0.000 0.000) 24.322 4.061 ( 1.895 0.000 0.000) 1.895 4.104 ( -4.966 0.000 0.000) 4.966 4.259 ( 3.597 0.000 0.000) 3.597 4.420 ( 2.595 0.000 0.000) 2.595 4.680 ( -9.940 0.000 0.000) 9.940 5.608 ( -6.793 0.000 0.000) 6.793 10.220 ( 27.297 0.000 0.000) 27.297 11.932 ( -5.763 0.000 0.000) 5.763 13.056 ( -24.648 0.000 0.000) 24.648 13.279 ( -5.028 0.000 0.000) 5.028 13.311 ( -10.619 0.000 0.000) 10.619 13.997 ( -5.806 0.000 0.000) 5.806 ======================= Grid point 4 (5/112) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-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| 1.444 ( 18.818 0.000 0.000) 18.818 1.624 ( 10.718 0.000 0.000) 10.718 2.148 ( -2.298 0.000 0.000) 2.298 2.626 ( 10.530 0.000 0.000) 10.530 3.742 ( 16.199 0.000 0.000) 16.199 3.846 ( 19.077 0.000 0.000) 19.077 4.029 ( -3.379 0.000 0.000) 3.379 4.048 ( -0.575 0.000 0.000) 0.575 4.432 ( 12.049 0.000 0.000) 12.049 4.461 ( 1.314 0.000 0.000) 1.314 4.509 ( -6.369 0.000 0.000) 6.369 5.455 ( -8.511 0.000 0.000) 8.511 10.787 ( 29.270 0.000 0.000) 29.270 11.813 ( -6.044 0.000 0.000) 6.044 12.543 ( -25.538 0.000 0.000) 25.538 13.066 ( -14.124 0.000 0.000) 14.124 13.192 ( -3.089 0.000 0.000) 3.089 13.872 ( -7.453 0.000 0.000) 7.453 ======================= Grid point 5 (6/112) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-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| 1.804 ( 7.604 0.000 0.000) 7.604 1.804 ( 17.556 0.000 0.000) 17.556 2.096 ( -3.028 0.000 0.000) 3.028 2.655 ( -6.194 0.000 0.000) 6.194 3.962 ( -2.530 0.000 0.000) 2.530 4.035 ( -2.149 0.000 0.000) 2.149 4.038 ( 13.306 0.000 0.000) 13.306 4.178 ( 14.107 0.000 0.000) 14.107 4.463 ( -1.287 0.000 0.000) 1.287 4.463 ( 1.520 0.000 0.000) 1.520 4.683 ( 12.411 0.000 0.000) 12.411 5.277 ( -9.291 0.000 0.000) 9.291 11.361 ( 28.215 0.000 0.000) 28.215 11.708 ( -3.996 0.000 0.000) 3.996 12.088 ( -19.475 0.000 0.000) 19.475 12.750 ( -17.786 0.000 0.000) 17.786 13.179 ( 2.133 0.000 0.000) 2.133 13.694 ( -10.385 0.000 0.000) 10.385 ======================= Grid point 6 (7/112) ======================= q-point: ( 0.46 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-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| 1.933 ( 5.487 0.000 0.000) 5.487 2.026 ( -4.036 0.000 0.000) 4.036 2.141 ( 16.374 0.000 0.000) 16.374 2.444 ( -13.758 0.000 0.000) 13.758 3.938 ( 0.300 0.000 0.000) 0.300 3.974 ( -3.024 0.000 0.000) 3.024 4.262 ( 9.220 0.000 0.000) 9.220 4.402 ( -4.965 0.000 0.000) 4.965 4.405 ( 8.384 0.000 0.000) 8.384 4.494 ( -0.526 0.000 0.000) 0.526 4.906 ( 10.016 0.000 0.000) 10.016 5.093 ( -9.225 0.000 0.000) 9.225 11.678 ( 1.567 0.000 0.000) 1.567 11.791 ( -10.259 0.000 0.000) 10.259 11.894 ( 25.312 0.000 0.000) 25.312 12.360 ( -21.610 0.000 0.000) 21.610 13.281 ( 7.940 0.000 0.000) 7.940 13.475 ( -11.062 0.000 0.000) 11.062 ======================= Grid point 14 (8/112) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-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| 0.378 ( 11.655 11.655 0.000) 16.482 0.448 ( 11.541 11.541 0.000) 16.322 1.283 ( 30.151 30.151 0.000) 42.640 2.436 ( 9.409 9.409 0.000) 13.307 2.436 ( 8.623 8.623 0.000) 12.195 2.881 ( 3.203 3.203 0.000) 4.530 3.924 ( 2.200 2.200 0.000) 3.111 4.283 ( -2.918 -2.918 0.000) 4.126 4.292 ( -1.084 -1.084 0.000) 1.533 4.328 ( 1.068 1.068 0.000) 1.510 5.064 ( -2.008 -2.008 0.000) 2.839 5.775 ( -1.049 -1.049 0.000) 1.483 9.174 ( -4.747 -4.747 0.000) 6.713 12.075 ( -2.613 -2.613 0.000) 3.696 13.491 ( -7.199 -7.199 0.000) 10.181 13.611 ( 7.885 7.885 0.000) 11.152 13.618 ( -2.801 -2.801 0.000) 3.961 14.276 ( -5.874 -5.874 0.000) 8.307 ======================= Grid point 15 (9/112) ======================= q-point: ( 0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.695 ( 18.770 5.793 0.000) 19.644 0.866 ( 24.190 -6.312 0.000) 25.000 1.870 ( 28.228 21.825 0.000) 35.681 2.412 ( -1.706 18.104 0.000) 18.184 2.897 ( 25.816 -0.924 0.000) 25.833 3.042 ( 12.098 -3.730 0.000) 12.660 3.990 ( 4.318 1.558 0.000) 4.591 4.204 ( -4.666 -1.471 0.000) 4.892 4.252 ( -2.450 -1.337 0.000) 2.791 4.368 ( 2.684 0.414 0.000) 2.715 4.933 ( -9.761 2.866 0.000) 10.173 5.731 ( -3.660 0.965 0.000) 3.785 9.314 ( 16.100 -29.217 0.000) 33.359 11.998 ( -4.987 -3.783 0.000) 6.260 13.307 ( -11.848 -11.201 0.000) 16.304 13.443 ( -14.941 -7.701 0.000) 16.809 13.670 ( -0.608 21.301 0.000) 21.309 14.175 ( -3.291 3.487 0.000) 4.795 ======================= Grid point 16 (10/112) ======================= q-point: ( 0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.081 ( 19.584 3.280 0.000) 19.857 1.306 ( 19.383 -4.161 0.000) 19.824 2.368 ( -2.782 16.589 0.000) 16.821 2.372 ( 21.333 11.776 0.000) 24.368 3.324 ( 15.561 -7.094 0.000) 17.102 3.406 ( 24.519 -0.800 0.000) 24.532 4.061 ( 0.767 -0.023 0.000) 0.767 4.118 ( -3.241 0.977 0.000) 3.385 4.238 ( 3.222 -1.743 0.000) 3.663 4.428 ( 3.329 0.777 0.000) 3.418 4.721 ( -10.745 2.993 0.000) 11.154 5.629 ( -6.510 1.982 0.000) 6.805 9.732 ( 24.625 -39.365 0.000) 46.432 11.884 ( -6.307 -5.156 0.000) 8.146 12.965 ( -23.304 -9.204 0.000) 25.056 13.113 ( -16.199 -16.952 0.000) 23.447 13.625 ( -3.144 27.161 0.000) 27.342 14.135 ( -1.607 10.959 0.000) 11.076 ======================= Grid point 17 (11/112) ======================= q-point: ( 0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.460 ( 18.461 2.131 0.000) 18.584 1.628 ( 13.332 0.686 0.000) 13.349 2.302 ( -3.739 14.221 0.000) 14.705 2.663 ( 6.961 3.352 0.000) 7.726 3.633 ( 14.957 -8.893 0.000) 17.401 3.842 ( 18.914 -0.597 0.000) 18.923 4.016 ( -3.314 -1.222 0.000) 3.533 4.100 ( 1.430 3.678 0.000) 3.947 4.375 ( 7.437 -2.942 0.000) 7.997 4.509 ( 5.945 2.335 0.000) 6.387 4.538 ( -6.869 2.403 0.000) 7.277 5.478 ( -8.492 2.193 0.000) 8.771 10.254 ( 27.357 -43.890 0.000) 51.718 11.758 ( -6.130 -6.021 0.000) 8.593 12.467 ( -25.096 -7.676 0.000) 26.244 12.774 ( -18.606 -24.132 0.000) 30.472 13.571 ( -1.675 29.965 0.000) 30.012 14.084 ( -3.893 16.140 0.000) 16.603 ======================= Grid point 18 (12/112) ======================= q-point: ( 0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.811 ( 16.900 1.208 0.000) 16.943 1.847 ( 9.007 3.995 0.000) 9.853 2.222 ( -4.260 11.565 0.000) 12.324 2.653 ( -6.844 -0.103 0.000) 6.845 3.878 ( 7.982 -8.824 0.000) 11.899 3.939 ( -2.505 -2.343 0.000) 3.430 4.149 ( 3.636 4.350 0.000) 5.670 4.183 ( 13.962 0.524 0.000) 13.971 4.442 ( -0.035 -1.679 0.000) 1.680 4.481 ( 0.883 1.659 0.000) 1.880 4.699 ( 11.491 1.186 0.000) 11.552 5.299 ( -9.431 2.042 0.000) 9.649 10.799 ( 27.326 -45.240 0.000) 52.852 11.658 ( -3.412 -6.225 0.000) 7.099 12.015 ( -19.754 -7.745 0.000) 21.218 12.371 ( -21.885 -30.159 0.000) 37.263 13.577 ( 2.525 30.676 0.000) 30.780 13.976 ( -6.878 20.951 0.000) 22.051 ======================= Grid point 19 (13/112) ======================= q-point: ( 0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.997 ( 6.345 5.938 0.000) 8.691 2.082 ( 2.445 3.595 0.000) 4.348 2.182 ( 8.099 5.651 0.000) 9.875 2.444 ( -13.123 0.172 0.000) 13.124 3.912 ( -0.088 -2.633 0.000) 2.634 3.927 ( -0.900 -4.432 0.000) 4.523 4.271 ( 7.342 0.720 0.000) 7.378 4.383 ( -0.651 -1.012 0.000) 1.203 4.421 ( 4.531 0.810 0.000) 4.603 4.501 ( -0.776 0.741 0.000) 1.073 4.916 ( 10.218 0.945 0.000) 10.262 5.110 ( -9.550 1.575 0.000) 9.679 11.322 ( 24.592 -41.193 0.000) 47.975 11.653 ( 4.288 -8.115 0.000) 9.178 11.691 ( -13.792 -13.915 0.000) 19.592 11.923 ( -21.912 -30.316 0.000) 37.406 13.671 ( 6.610 29.076 0.000) 29.818 13.822 ( -8.194 25.519 0.000) 26.803 ======================= Grid point 28 (14/112) ======================= q-point: ( 0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-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| 0.895 ( 13.745 13.745 0.000) 19.439 0.935 ( 13.161 13.161 0.000) 18.612 2.298 ( 19.704 19.704 0.000) 27.865 2.799 ( 8.280 8.280 0.000) 11.710 2.923 ( 14.244 14.244 0.000) 20.144 3.042 ( 4.324 4.324 0.000) 6.116 4.035 ( 2.714 2.714 0.000) 3.838 4.164 ( -2.168 -2.168 0.000) 3.066 4.211 ( -2.347 -2.347 0.000) 3.319 4.392 ( 2.051 2.051 0.000) 2.901 4.908 ( -5.565 -5.565 0.000) 7.870 5.739 ( -1.004 -1.004 0.000) 1.420 8.926 ( -7.311 -7.311 0.000) 10.340 11.888 ( -6.965 -6.965 0.000) 9.850 13.034 ( -16.158 -16.158 0.000) 22.851 13.176 ( -18.544 -18.544 0.000) 26.226 13.996 ( 10.652 10.652 0.000) 15.064 14.266 ( 5.099 5.099 0.000) 7.211 ======================= Grid point 29 (15/112) ======================= q-point: ( 0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.206 ( 16.837 9.203 0.000) 19.188 1.292 ( 20.216 4.130 0.000) 20.634 2.613 ( 11.447 10.891 0.000) 15.801 2.759 ( -4.995 20.235 0.000) 20.843 3.200 ( 10.909 -4.180 0.000) 11.683 3.388 ( 24.422 -0.193 0.000) 24.423 4.050 ( -2.398 -1.490 0.000) 2.823 4.137 ( -0.076 1.112 0.000) 1.115 4.218 ( 4.458 0.587 0.000) 4.497 4.447 ( 3.541 1.168 0.000) 3.728 4.748 ( -9.345 -0.994 0.000) 9.398 5.673 ( -5.578 1.670 0.000) 5.823 8.998 ( 12.537 -29.802 0.000) 32.331 11.736 ( -8.057 -9.317 0.000) 12.317 12.672 ( -20.238 -20.931 0.000) 29.116 12.741 ( -24.532 -18.905 0.000) 30.971 14.117 ( 2.611 19.976 0.000) 20.146 14.355 ( 3.558 10.428 0.000) 11.019 ======================= Grid point 30 (16/112) ======================= q-point: ( 0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.542 ( 16.774 6.222 0.000) 17.890 1.667 ( 16.705 3.623 0.000) 17.093 2.639 ( -6.882 17.685 0.000) 18.977 2.734 ( 0.649 3.165 0.000) 3.231 3.448 ( 13.412 -8.976 0.000) 16.138 3.818 ( 16.672 -1.542 0.000) 16.743 3.989 ( -0.920 -1.322 0.000) 1.610 4.166 ( 2.454 2.808 0.000) 3.729 4.343 ( 6.297 0.080 0.000) 6.298 4.540 ( 6.399 0.823 0.000) 6.451 4.583 ( -6.250 1.834 0.000) 6.514 5.530 ( -8.503 2.430 0.000) 8.844 9.354 ( 22.164 -42.285 0.000) 47.741 11.583 ( -7.023 -11.080 0.000) 13.118 12.222 ( -27.554 -24.558 0.000) 36.909 12.250 ( -21.536 -19.752 0.000) 29.222 14.140 ( 0.491 24.734 0.000) 24.739 14.396 ( 0.424 14.308 0.000) 14.314 ======================= Grid point 31 (17/112) ======================= q-point: ( 0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.862 ( 15.280 3.963 0.000) 15.786 1.945 ( 11.449 5.456 0.000) 12.683 2.495 ( -7.337 14.429 0.000) 16.187 2.656 ( -7.677 0.525 0.000) 7.695 3.694 ( 10.061 -9.495 0.000) 13.834 3.878 ( -2.381 -3.345 0.000) 4.106 4.196 ( 13.626 0.681 0.000) 13.643 4.210 ( 2.181 1.839 0.000) 2.853 4.417 ( 1.058 -0.366 0.000) 1.120 4.525 ( -0.039 2.767 0.000) 2.768 4.716 ( 10.734 0.368 0.000) 10.740 5.346 ( -9.846 2.235 0.000) 10.096 9.846 ( 27.069 -47.120 0.000) 54.341 11.473 ( -3.663 -11.957 0.000) 12.506 11.648 ( -30.216 -32.699 0.000) 44.522 11.855 ( -17.564 -16.681 0.000) 24.223 14.160 ( 1.867 25.818 0.000) 25.886 14.373 ( -2.641 17.858 0.000) 18.053 ======================= Grid point 32 (18/112) ======================= q-point: ( 0.46 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.131 ( 9.718 2.850 0.000) 10.127 2.131 ( 7.662 5.801 0.000) 9.610 2.367 ( -3.970 11.058 0.000) 11.749 2.465 ( -10.475 2.381 0.000) 10.742 3.814 ( 2.567 -6.469 0.000) 6.959 3.842 ( -1.172 -4.026 0.000) 4.193 4.283 ( 5.092 0.384 0.000) 5.106 4.367 ( -1.006 -0.533 0.000) 1.138 4.439 ( 5.608 1.052 0.000) 5.706 4.523 ( -1.577 1.542 0.000) 2.205 4.934 ( 10.862 0.605 0.000) 10.879 5.144 ( -10.382 1.548 0.000) 10.497 10.417 ( 30.243 -46.289 0.000) 55.293 11.033 ( -31.451 -40.993 0.000) 51.668 11.455 ( 2.302 -12.491 0.000) 12.702 11.577 ( -10.139 -13.767 0.000) 17.098 14.217 ( 3.823 24.302 0.000) 24.601 14.301 ( -4.273 21.333 0.000) 21.757 ======================= Grid point 42 (19/112) ======================= q-point: ( 0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-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| 1.431 ( 12.957 12.957 0.000) 18.324 1.478 ( 13.743 13.743 0.000) 19.435 2.764 ( 3.953 3.953 0.000) 5.590 3.011 ( 1.777 1.777 0.000) 2.512 3.183 ( 2.623 2.623 0.000) 3.710 3.504 ( 14.415 14.415 0.000) 20.385 4.000 ( -3.179 -3.179 0.000) 4.495 4.169 ( 2.081 2.081 0.000) 2.943 4.274 ( 4.812 4.812 0.000) 6.805 4.478 ( 2.094 2.094 0.000) 2.962 4.688 ( -4.298 -4.298 0.000) 6.078 5.662 ( -3.198 -3.198 0.000) 4.523 8.631 ( -7.078 -7.078 0.000) 10.010 11.535 ( -10.428 -10.428 0.000) 14.748 12.199 ( -25.829 -25.829 0.000) 36.527 12.331 ( -22.675 -22.675 0.000) 32.067 14.401 ( 9.341 9.341 0.000) 13.210 14.532 ( 7.127 7.127 0.000) 10.080 ======================= Grid point 43 (20/112) ======================= q-point: ( 0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.701 ( 13.887 9.506 0.000) 16.829 1.782 ( 15.485 8.013 0.000) 17.435 2.772 ( -2.818 0.448 0.000) 2.854 2.917 ( -8.355 8.227 0.000) 11.726 3.303 ( 9.194 -4.958 0.000) 10.446 3.828 ( 10.937 4.100 0.000) 11.680 3.962 ( 3.818 -1.454 0.000) 4.085 4.207 ( 1.288 1.147 0.000) 1.725 4.383 ( 4.947 3.902 0.000) 6.301 4.545 ( 5.412 -0.198 0.000) 5.415 4.613 ( -2.524 1.507 0.000) 2.940 5.548 ( -7.853 -1.132 0.000) 7.935 8.682 ( 10.999 -24.094 0.000) 26.486 11.340 ( -8.803 -12.832 0.000) 15.561 11.641 ( -30.908 -30.060 0.000) 43.115 11.877 ( -21.821 -21.196 0.000) 30.421 14.522 ( 3.620 14.002 0.000) 14.463 14.635 ( 3.329 9.671 0.000) 10.227 ======================= Grid point 44 (21/112) ======================= q-point: ( 0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.968 ( 12.694 6.596 0.000) 14.305 2.053 ( 11.498 5.471 0.000) 12.733 2.672 ( -6.727 0.879 0.000) 6.784 2.733 ( -9.578 8.177 0.000) 12.594 3.517 ( 10.986 -7.770 0.000) 13.456 3.831 ( -2.958 -0.905 0.000) 3.094 4.213 ( 13.407 1.507 0.000) 13.492 4.226 ( 1.410 0.028 0.000) 1.410 4.434 ( 0.346 1.997 0.000) 2.027 4.590 ( -0.415 3.731 0.000) 3.754 4.710 ( 10.504 -1.031 0.000) 10.555 5.368 ( -10.059 -0.488 0.000) 10.071 9.026 ( 22.992 -33.929 0.000) 40.985 10.975 ( -35.728 -33.222 0.000) 48.787 11.201 ( -4.881 -14.988 0.000) 15.762 11.498 ( -15.947 -20.340 0.000) 25.847 14.573 ( 2.012 15.889 0.000) 16.016 14.668 ( 0.161 11.856 0.000) 11.857 ======================= Grid point 45 (22/112) ======================= q-point: ( 0.46 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.188 ( 8.618 3.716 0.000) 9.385 2.229 ( 5.278 3.642 0.000) 6.413 2.538 ( -5.166 4.275 0.000) 6.706 2.561 ( -6.870 7.392 0.000) 10.091 3.689 ( 5.978 -5.642 0.000) 8.220 3.772 ( -3.092 -2.621 0.000) 4.053 4.287 ( 4.536 0.125 0.000) 4.537 4.366 ( -1.452 0.679 0.000) 1.603 4.464 ( 6.126 1.526 0.000) 6.313 4.564 ( -2.939 2.553 0.000) 3.893 4.932 ( 11.495 -1.005 0.000) 11.538 5.157 ( -11.080 -0.612 0.000) 11.097 9.573 ( 31.578 -37.366 0.000) 48.923 10.253 ( -36.201 -36.300 0.000) 51.266 11.160 ( 1.111 -16.938 0.000) 16.975 11.255 ( -8.519 -18.800 0.000) 20.640 14.612 ( 2.044 15.543 0.000) 15.677 14.651 ( -1.645 13.925 0.000) 14.022 ======================= Grid point 56 (23/112) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-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| 1.907 ( 10.882 10.882 0.000) 15.389 1.972 ( 10.349 10.349 0.000) 14.635 2.752 ( -2.381 -2.381 0.000) 3.367 2.940 ( -4.642 -4.642 0.000) 6.564 3.278 ( 2.981 2.981 0.000) 4.216 3.898 ( -2.008 -2.008 0.000) 2.840 4.028 ( 11.706 11.706 0.000) 16.554 4.213 ( -0.110 -0.110 0.000) 0.156 4.487 ( 5.376 5.376 0.000) 7.602 4.541 ( 0.955 0.955 0.000) 1.351 4.646 ( 1.634 1.634 0.000) 2.310 5.474 ( -6.232 -6.232 0.000) 8.813 8.417 ( -2.946 -2.946 0.000) 4.167 11.030 ( -32.085 -32.085 0.000) 45.375 11.093 ( -11.619 -11.619 0.000) 16.432 11.437 ( -21.878 -21.878 0.000) 30.940 14.718 ( 6.503 6.503 0.000) 9.197 14.781 ( 5.181 5.181 0.000) 7.328 ======================= Grid point 57 (24/112) ======================= q-point: ( 0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.117 ( 9.845 8.111 0.000) 12.756 2.162 ( 8.329 5.337 0.000) 9.892 2.685 ( -4.064 0.394 0.000) 4.084 2.798 ( -8.419 -1.159 0.000) 8.498 3.416 ( 9.842 -1.633 0.000) 9.976 3.834 ( -3.943 0.299 0.000) 3.954 4.225 ( 1.860 0.290 0.000) 1.882 4.279 ( 11.958 5.514 0.000) 13.168 4.493 ( -2.133 3.839 0.000) 4.392 4.663 ( -0.330 3.238 0.000) 3.254 4.678 ( 9.841 -2.013 0.000) 10.045 5.315 ( -9.431 -4.867 0.000) 10.613 8.541 ( 14.803 -14.577 0.000) 20.776 10.352 ( -36.159 -29.723 0.000) 46.807 10.896 ( -7.830 -15.242 0.000) 17.135 11.060 ( -15.309 -22.914 0.000) 27.557 14.805 ( 2.836 8.115 0.000) 8.597 14.848 ( 1.797 6.536 0.000) 6.778 ======================= Grid point 58 (25/112) ======================= q-point: ( 0.46 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.276 ( 5.407 4.880 0.000) 7.283 2.290 ( 3.975 2.644 0.000) 4.774 2.611 ( -2.326 3.005 0.000) 3.800 2.646 ( -5.853 1.560 0.000) 6.057 3.609 ( 8.525 -2.053 0.000) 8.769 3.743 ( -5.321 -0.432 0.000) 5.338 4.298 ( 5.214 1.271 0.000) 5.367 4.400 ( -3.550 2.727 0.000) 4.477 4.506 ( 6.994 2.896 0.000) 7.570 4.622 ( -3.981 3.152 0.000) 5.078 4.890 ( 11.197 -3.293 0.000) 11.671 5.111 ( -10.915 -4.066 0.000) 11.647 8.977 ( 28.319 -22.199 0.000) 35.983 9.625 ( -35.922 -26.635 0.000) 44.720 10.799 ( -1.647 -19.005 0.000) 19.076 10.844 ( -6.455 -21.951 0.000) 22.881 14.845 ( 1.362 8.346 0.000) 8.456 14.861 ( -0.232 7.651 0.000) 7.655 ======================= Grid point 70 (26/112) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-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| 2.257 ( 4.179 4.179 0.000) 5.911 2.271 ( 6.795 6.795 0.000) 9.610 2.685 ( -0.519 -0.519 0.000) 0.734 2.728 ( -4.675 -4.675 0.000) 6.611 3.464 ( 6.046 6.046 0.000) 8.550 3.815 ( -2.392 -2.392 0.000) 3.382 4.254 ( 2.999 2.999 0.000) 4.241 4.422 ( 8.117 8.117 0.000) 11.478 4.555 ( -0.101 -0.101 0.000) 0.142 4.663 ( 3.168 3.168 0.000) 4.481 4.704 ( 0.584 0.584 0.000) 0.826 5.182 ( -8.254 -8.254 0.000) 11.673 8.445 ( 4.492 4.492 0.000) 6.353 9.773 ( -29.301 -29.301 0.000) 41.438 10.618 ( -12.245 -12.245 0.000) 17.318 10.647 ( -17.048 -17.048 0.000) 24.109 14.916 ( 3.537 3.537 0.000) 5.002 14.938 ( 2.771 2.771 0.000) 3.919 ======================= Grid point 71 (27/112) ======================= q-point: ( 0.46 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.330 ( 3.066 1.259 0.000) 3.314 2.357 ( 1.248 2.514 0.000) 2.807 2.657 ( -1.563 0.613 0.000) 1.679 2.664 ( -1.346 2.367 0.000) 2.723 3.612 ( 7.636 2.069 0.000) 7.911 3.740 ( -5.123 -0.285 0.000) 5.131 4.348 ( 6.147 3.973 0.000) 7.319 4.473 ( -5.685 4.583 0.000) 7.303 4.580 ( 6.427 4.373 0.000) 7.774 4.679 ( -3.193 2.240 0.000) 3.900 4.805 ( 9.293 -4.977 0.000) 10.542 4.999 ( -9.854 -6.982 0.000) 12.077 8.695 ( 19.919 -6.445 0.000) 20.936 9.190 ( -28.542 -17.829 0.000) 33.653 10.426 ( -5.038 -18.740 0.000) 19.405 10.436 ( -5.466 -16.656 0.000) 17.530 14.960 ( 1.188 3.713 0.000) 3.899 14.968 ( 0.465 3.403 0.000) 3.435 ======================= Grid point 84 (28/112) ======================= q-point: ( 0.46 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-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| 2.348 ( 0.929 0.929 0.000) 1.313 2.368 ( -0.804 -0.804 0.000) 1.137 2.683 ( 1.499 1.499 0.000) 2.120 2.695 ( 0.517 0.517 0.000) 0.731 3.671 ( 3.216 3.216 0.000) 4.549 3.722 ( -1.732 -1.732 0.000) 2.449 4.454 ( 6.271 6.271 0.000) 8.869 4.543 ( -0.197 -0.197 0.000) 0.278 4.663 ( 3.417 3.417 0.000) 4.832 4.699 ( -0.346 -0.346 0.000) 0.489 4.735 ( 0.683 0.683 0.000) 0.966 4.847 ( -7.910 -7.910 0.000) 11.187 8.698 ( 5.891 5.891 0.000) 8.331 8.891 ( -12.713 -12.713 0.000) 17.978 10.163 ( -6.554 -6.554 0.000) 9.269 10.181 ( -7.878 -7.878 0.000) 11.141 15.006 ( 1.071 1.071 0.000) 1.514 15.008 ( 0.844 0.844 0.000) 1.194 ======================= Grid point 169 (29/112) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-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| 0.337 ( -0.000 0.000 15.691) 15.691 0.337 ( -0.000 -0.000 15.691) 15.691 0.441 ( 0.000 0.000 21.452) 21.452 2.241 ( -0.000 0.000 0.141) 0.141 2.241 ( 0.000 0.000 0.141) 0.141 2.888 ( 0.000 0.000 7.273) 7.273 2.888 ( 0.000 0.000 7.273) 7.273 4.252 ( -0.000 -0.000 -5.589) 5.589 4.252 ( 0.000 -0.000 -5.589) 5.589 4.293 ( -0.000 0.000 -5.141) 5.141 5.485 ( 0.000 0.000 2.986) 2.986 5.799 ( 0.000 0.000 -0.510) 0.510 9.276 ( 0.000 0.000 0.235) 0.235 9.276 ( 0.000 0.000 0.235) 0.235 12.121 ( 0.000 0.000 -0.015) 0.015 13.628 ( 0.000 0.000 -0.218) 0.218 13.628 ( 0.000 0.000 -0.218) 0.218 16.005 ( 0.000 0.000 0.215) 0.215 ======================= Grid point 170 (30/112) ======================= q-point: ( 0.08 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.389 ( 6.527 0.000 11.293) 13.043 0.627 ( 21.390 0.000 7.218) 22.575 0.902 ( 34.519 0.000 7.565) 35.338 2.235 ( -0.569 0.000 0.162) 0.591 2.458 ( 19.719 0.000 1.375) 19.767 2.962 ( 7.344 0.000 7.053) 10.182 3.571 ( 22.576 0.000 -21.485) 31.165 4.159 ( -5.948 0.000 -8.861) 10.673 4.270 ( 1.749 0.000 -5.407) 5.683 4.330 ( 0.507 0.000 -0.473) 0.693 5.239 ( -12.323 0.000 12.901) 17.840 5.753 ( -1.785 0.000 -2.671) 3.213 9.395 ( 11.844 0.000 0.181) 11.846 11.436 ( 96.197 0.000 -88.448) 130.679 12.104 ( -1.131 0.000 -0.401) 1.200 13.592 ( -3.603 0.000 -0.213) 3.609 13.629 ( -0.309 0.000 -0.161) 0.349 15.311 ( -46.591 0.000 28.954) 54.855 ======================= Grid point 171 (31/112) ======================= q-point: ( 0.15 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.646 ( 17.626 0.000 0.367) 17.630 1.043 ( 19.417 0.000 2.755) 19.612 1.600 ( 34.312 0.000 1.555) 34.347 2.218 ( -1.145 0.000 0.194) 1.161 2.933 ( 26.264 0.000 2.605) 26.392 3.168 ( 13.109 0.000 6.310) 14.549 3.840 ( 8.743 0.000 -14.976) 17.341 4.034 ( -6.009 0.000 -9.142) 10.940 4.312 ( -1.993 0.000 2.198) 2.967 4.318 ( 2.916 0.000 -4.891) 5.694 5.030 ( -9.732 0.000 11.160) 14.808 5.702 ( -3.735 0.000 -1.779) 4.137 9.730 ( 21.388 0.000 0.053) 21.389 12.023 ( -3.710 0.000 -1.932) 4.183 12.564 ( 26.969 0.000 -47.928) 54.995 13.486 ( -7.139 0.000 -0.201) 7.142 13.573 ( -7.313 0.000 0.839) 7.361 14.523 ( -31.305 0.000 22.063) 38.299 ======================= Grid point 172 (32/112) ======================= q-point: ( 0.23 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.026 ( 19.844 0.000 -2.757) 20.035 1.381 ( 14.656 0.000 1.045) 14.693 2.190 ( -1.716 0.000 0.196) 1.727 2.213 ( 26.151 0.000 -2.073) 26.233 3.441 ( 23.775 0.000 2.461) 23.902 3.461 ( 15.875 0.000 5.021) 16.650 3.867 ( -4.495 0.000 -17.324) 17.898 4.059 ( 7.676 0.000 -2.037) 7.941 4.273 ( -0.690 0.000 1.720) 1.854 4.379 ( 3.028 0.000 -4.118) 5.111 4.843 ( -9.030 0.000 11.931) 14.963 5.600 ( -6.444 0.000 -0.797) 6.493 10.219 ( 27.232 0.000 -0.086) 27.232 11.926 ( -5.658 0.000 -0.750) 5.708 12.814 ( -0.227 0.000 -19.523) 19.525 13.293 ( -17.902 0.000 -0.167) 17.902 13.309 ( -10.613 0.000 -0.189) 10.615 14.101 ( -12.594 0.000 8.334) 15.102 ======================= Grid point 173 (33/112) ======================= q-point: ( 0.31 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.415 ( 19.133 0.000 -2.808) 19.338 1.629 ( 10.516 0.000 0.398) 10.523 2.150 ( -2.319 0.000 0.167) 2.325 2.582 ( 9.959 0.000 -4.227) 10.819 3.743 ( 2.243 0.000 -14.248) 14.424 3.776 ( 15.375 0.000 3.434) 15.754 3.913 ( 13.217 0.000 1.476) 13.299 4.148 ( 2.220 0.000 2.636) 3.447 4.379 ( 10.474 0.000 -1.468) 10.577 4.429 ( 1.815 0.000 -3.173) 3.655 4.685 ( -5.993 0.000 11.854) 13.282 5.451 ( -8.399 0.000 -0.380) 8.408 10.785 ( 29.233 0.000 -0.184) 29.234 11.808 ( -6.028 0.000 -0.531) 6.051 12.537 ( -23.268 0.000 -0.535) 23.274 13.064 ( -14.124 0.000 -0.183) 14.125 13.096 ( -2.235 0.000 -9.022) 9.294 13.908 ( -9.046 0.000 3.211) 9.599 ======================= Grid point 174 (34/112) ======================= q-point: ( 0.38 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.781 ( 17.831 0.000 -2.155) 17.960 1.806 ( 7.531 0.000 0.162) 7.533 2.097 ( -3.052 0.000 0.121) 3.054 2.612 ( -5.608 0.000 -4.015) 6.897 3.775 ( 2.530 0.000 -12.876) 13.122 4.048 ( -0.753 0.000 0.671) 1.009 4.056 ( 12.530 0.000 1.841) 12.664 4.291 ( 10.801 0.000 6.229) 12.468 4.442 ( -0.732 0.000 -2.107) 2.230 4.513 ( 1.428 0.000 4.544) 4.763 4.711 ( 9.529 0.000 2.977) 9.983 5.275 ( -9.114 0.000 -0.109) 9.114 11.358 ( 28.206 0.000 -0.227) 28.207 11.702 ( -4.079 0.000 -0.557) 4.116 12.088 ( -19.876 0.000 -0.023) 19.876 12.748 ( -17.793 0.000 -0.189) 17.794 13.117 ( 3.977 0.000 -5.859) 7.081 13.707 ( -11.333 0.000 1.207) 11.398 ======================= Grid point 175 (35/112) ======================= q-point: ( 0.46 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.933 ( 5.470 0.000 0.085) 5.471 2.027 ( -4.047 0.000 0.084) 4.048 2.120 ( 16.219 0.000 -1.987) 16.340 2.415 ( -13.135 0.000 -2.739) 13.418 3.851 ( 5.142 0.000 -6.731) 8.470 3.968 ( -6.011 0.000 -1.462) 6.187 4.266 ( 8.526 0.000 0.378) 8.534 4.393 ( -4.348 0.000 -0.931) 4.446 4.467 ( 6.271 0.000 5.054) 8.054 4.531 ( -0.253 0.000 3.534) 3.543 4.915 ( 9.725 0.000 0.943) 9.771 5.096 ( -8.897 0.000 0.409) 8.906 11.670 ( 1.495 0.000 -0.722) 1.660 11.785 ( -10.429 0.000 -0.662) 10.450 11.891 ( 25.320 0.000 -0.227) 25.321 12.357 ( -21.621 0.000 -0.208) 21.622 13.251 ( 9.302 0.000 -2.852) 9.729 13.469 ( -12.116 0.000 -0.608) 12.132 ======================= Grid point 183 (36/112) ======================= q-point: ( 0.08 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.445 ( 6.124 6.124 6.756) 10.984 0.536 ( 8.604 8.604 7.603) 14.347 1.327 ( 28.100 28.100 3.764) 39.917 2.439 ( 9.467 9.467 0.296) 13.391 2.458 ( 9.269 9.269 2.199) 13.292 2.945 ( 2.768 2.768 6.399) 7.502 3.739 ( 9.992 9.992 -14.913) 20.544 4.130 ( -3.344 -3.344 -9.778) 10.862 4.279 ( 1.342 1.342 -5.002) 5.350 4.332 ( -0.320 -0.320 0.908) 1.014 5.194 ( -5.359 -5.359 9.599) 12.230 5.744 ( -0.780 -0.780 -2.779) 2.990 9.177 ( -4.731 -4.731 0.278) 6.696 12.076 ( -2.572 -2.572 0.073) 3.638 12.273 ( 49.726 49.726 -71.149) 100.038 13.488 ( -7.234 -7.234 -0.295) 10.235 13.687 ( 2.040 2.040 -0.066) 2.886 14.972 ( -27.378 -27.378 28.048) 47.810 ======================= Grid point 184 (37/112) ======================= q-point: ( 0.15 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.678 ( 16.718 4.782 -1.166) 17.427 0.901 ( 22.252 -6.295 3.121) 23.335 1.877 ( 26.450 20.871 0.497) 33.697 2.424 ( -1.675 18.936 1.142) 19.044 2.921 ( 26.157 -1.165 2.426) 26.295 3.094 ( 11.338 -4.341 5.090) 13.164 3.905 ( 7.399 4.855 -9.845) 13.238 4.036 ( -5.311 -0.398 -9.455) 10.852 4.308 ( -1.597 -0.310 2.106) 2.661 4.324 ( 2.526 0.661 -3.913) 4.704 5.038 ( -9.511 -0.479 8.238) 12.592 5.709 ( -3.138 0.677 -2.052) 3.810 9.312 ( 15.742 -28.890 -0.257) 32.902 11.998 ( -4.998 -3.472 -0.043) 6.086 12.931 ( 16.600 24.455 -36.245) 46.769 13.315 ( -10.191 -12.180 -0.600) 15.892 13.658 ( -6.194 4.266 -0.680) 7.552 14.458 ( -20.551 -5.115 16.935) 27.116 ======================= Grid point 185 (38/112) ======================= q-point: ( 0.23 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.046 ( 19.464 2.983 -3.264) 19.960 1.317 ( 18.755 -4.132 1.047) 19.233 2.330 ( 13.258 11.971 -2.490) 18.035 2.396 ( 3.712 16.661 1.042) 17.101 3.348 ( 14.075 -7.845 1.846) 16.219 3.440 ( 24.314 -1.122 3.344) 24.568 3.921 ( -3.671 3.176 -12.368) 13.286 4.073 ( 7.222 1.491 -1.925) 7.622 4.277 ( 0.005 0.410 2.511) 2.544 4.382 ( 2.928 0.579 -4.117) 5.085 4.845 ( -9.441 -0.315 9.652) 13.505 5.615 ( -6.266 1.405 -1.356) 6.563 9.724 ( 24.463 -39.399 -0.764) 46.382 11.884 ( -6.311 -4.895 -0.025) 7.987 12.923 ( -16.256 -1.201 -4.548) 16.923 13.097 ( -13.040 -15.400 -1.518) 20.236 13.501 ( -5.038 20.813 -9.853) 23.572 14.212 ( -6.267 9.242 6.102) 12.725 ======================= Grid point 186 (39/112) ======================= q-point: ( 0.31 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.429 ( 18.848 2.055 -2.983) 19.193 1.633 ( 13.158 0.697 0.410) 13.183 2.307 ( -3.719 14.338 0.462) 14.820 2.622 ( 6.383 3.669 -3.999) 8.378 3.598 ( 10.244 -8.597 -5.042) 14.292 3.860 ( 15.297 2.132 0.290) 15.448 3.915 ( 5.402 0.667 -2.132) 5.846 4.160 ( 2.833 1.077 2.188) 3.738 4.378 ( 7.884 -0.302 0.485) 7.905 4.436 ( 3.463 1.289 -3.918) 5.386 4.686 ( -5.620 -0.249 9.928) 11.411 5.467 ( -8.422 1.510 -1.078) 8.624 10.244 ( 27.357 -44.060 -0.911) 51.870 11.757 ( -6.182 -5.837 -0.056) 8.503 12.477 ( -25.006 -7.053 1.015) 26.002 12.774 ( -18.620 -24.006 0.027) 30.381 13.472 ( 0.699 30.074 -9.378) 31.510 14.112 ( -5.158 15.713 2.518) 16.729 ======================= Grid point 187 (40/112) ======================= q-point: ( 0.38 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.787 ( 17.002 1.142 -2.286) 17.193 1.850 ( 9.091 4.041 0.218) 9.951 2.226 ( -4.294 11.715 0.413) 12.485 2.613 ( -6.262 0.196 -3.789) 7.322 3.741 ( 5.036 -3.434 -9.913) 11.636 3.995 ( 2.525 -2.959 3.187) 5.029 4.101 ( 7.701 2.273 -0.568) 8.050 4.292 ( 9.817 -0.030 5.113) 11.068 4.423 ( -0.431 -1.429 -1.321) 1.993 4.527 ( 1.392 1.250 3.942) 4.364 4.717 ( 9.336 0.422 2.109) 9.580 5.290 ( -9.253 1.340 -0.846) 9.388 10.791 ( 27.429 -45.333 -0.800) 52.991 11.655 ( -3.534 -6.131 -0.218) 7.080 12.017 ( -20.238 -7.499 0.207) 21.583 12.370 ( -21.965 -30.253 -0.094) 37.386 13.519 ( 4.249 30.833 -5.500) 31.607 13.985 ( -7.731 20.696 0.812) 22.108 ======================= Grid point 188 (41/112) ======================= q-point: ( 0.46 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.996 ( 6.306 5.689 -0.066) 8.493 2.069 ( 4.592 2.565 -1.284) 5.414 2.177 ( 5.700 6.931 -0.383) 8.982 2.418 ( -12.423 0.519 -2.468) 12.676 3.838 ( 5.286 -1.479 -5.085) 7.482 3.949 ( -5.287 -1.988 0.349) 5.659 4.263 ( 7.601 -0.064 -0.257) 7.605 4.377 ( -3.537 -1.211 -1.001) 3.870 4.469 ( 6.072 0.093 4.365) 7.478 4.537 ( -0.741 0.523 3.205) 3.331 4.921 ( 9.876 0.441 0.441) 9.896 5.107 ( -9.161 0.929 -0.264) 9.212 11.316 ( 24.720 -41.029 -0.557) 47.904 11.649 ( 4.188 -8.200 -0.441) 9.218 11.687 ( -13.897 -13.437 -0.401) 19.335 11.920 ( -22.055 -30.662 -0.304) 37.771 13.641 ( 7.808 29.009 -2.802) 30.172 13.814 ( -9.133 25.330 -0.823) 26.938 ======================= Grid point 197 (42/112) ======================= q-point: ( 0.15 0.15 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.863 ( 13.177 13.177 -3.000) 18.875 0.959 ( 12.396 12.396 2.268) 17.676 2.283 ( 18.387 18.387 -1.502) 26.046 2.841 ( 8.678 8.678 4.060) 12.927 2.926 ( 14.086 14.086 0.343) 19.923 3.083 ( 3.830 3.830 4.008) 6.738 3.999 ( 0.306 0.306 -11.163) 11.171 4.010 ( 2.452 2.452 -2.456) 4.250 4.293 ( -1.015 -1.015 3.928) 4.182 4.356 ( 2.419 2.419 -3.510) 4.901 4.968 ( -6.552 -6.552 5.224) 10.637 5.711 ( -1.234 -1.234 -2.685) 3.203 8.929 ( -7.343 -7.343 0.250) 10.387 11.891 ( -6.926 -6.926 0.257) 9.798 13.030 ( -16.181 -16.181 -0.421) 22.887 13.121 ( -8.223 -8.223 -5.852) 13.018 13.797 ( 10.302 10.302 -14.140) 20.303 14.390 ( -0.891 -0.891 7.962) 8.061 ======================= Grid point 198 (43/112) ======================= q-point: ( 0.23 0.15 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.169 ( 16.989 9.351 -3.490) 19.705 1.303 ( 19.683 4.012 1.007) 20.113 2.567 ( 9.508 10.373 -3.845) 14.587 2.795 ( -4.401 21.037 2.815) 21.676 3.219 ( 9.733 -4.046 1.749) 10.685 3.412 ( 24.626 -1.048 2.313) 24.757 3.955 ( -1.701 0.526 -7.513) 7.721 4.115 ( 4.848 2.495 -0.862) 5.520 4.292 ( 2.093 1.397 4.525) 5.177 4.409 ( 2.783 2.036 -3.524) 4.931 4.807 ( -8.718 -3.780 5.326) 10.892 5.643 ( -5.563 0.787 -2.901) 6.323 8.995 ( 12.211 -29.443 -0.217) 31.875 11.738 ( -8.086 -9.265 0.261) 12.300 12.668 ( -20.166 -21.203 -0.382) 29.264 12.765 ( -24.035 -17.784 2.421) 29.997 13.970 ( 6.042 21.429 -13.147) 25.856 14.404 ( 1.386 9.270 3.676) 10.068 ======================= Grid point 199 (44/112) ======================= q-point: ( 0.31 0.15 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.512 ( 17.189 6.402 -2.891) 18.569 1.672 ( 16.531 3.581 0.379) 16.918 2.617 ( -4.308 11.855 -2.312) 12.824 2.728 ( -2.298 9.515 -0.305) 9.793 3.434 ( 11.406 -7.505 -1.504) 13.736 3.846 ( 17.047 -1.959 2.685) 17.368 3.949 ( 2.293 1.893 -2.574) 3.933 4.186 ( 3.284 1.485 1.210) 3.802 4.377 ( 3.716 0.603 2.521) 4.530 4.481 ( 5.749 2.827 -3.295) 7.204 4.663 ( -4.549 -2.020 5.769) 7.619 5.501 ( -8.441 1.439 -2.829) 9.018 9.347 ( 22.060 -41.984 -0.653) 47.431 11.584 ( -7.124 -11.048 0.134) 13.147 12.232 ( -26.341 -29.007 0.360) 39.184 12.255 ( -23.378 -15.381 1.057) 28.004 14.049 ( 2.708 25.369 -8.513) 26.896 14.417 ( -0.548 13.928 1.783) 14.053 ======================= Grid point 200 (45/112) ======================= q-point: ( 0.38 0.15 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.838 ( 15.359 4.063 -2.251) 16.046 1.947 ( 11.443 5.367 0.175) 12.640 2.491 ( -7.088 12.531 -0.405) 14.402 2.635 ( -7.364 3.067 -1.922) 8.205 3.643 ( 8.937 -6.147 -4.122) 11.604 3.936 ( -0.032 -2.818 4.958) 5.703 4.146 ( 8.117 2.256 -1.340) 8.530 4.287 ( 7.738 -0.555 3.359) 8.454 4.401 ( 0.239 -0.524 -0.929) 1.093 4.560 ( 0.384 2.167 3.080) 3.786 4.718 ( 9.756 -0.464 0.384) 9.775 5.320 ( -9.620 1.314 -2.558) 10.041 9.840 ( 27.188 -46.917 -0.617) 54.229 11.471 ( -3.821 -11.931 -0.122) 12.528 11.654 ( -30.495 -33.071 0.576) 44.989 11.851 ( -17.765 -16.243 -0.302) 24.074 14.104 ( 3.267 25.906 -5.298) 26.643 14.377 ( -3.456 17.574 0.314) 17.913 ======================= Grid point 201 (46/112) ======================= q-point: ( 0.46 0.15 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.099 ( 9.582 2.933 -2.184) 10.256 2.134 ( 6.871 5.141 -0.513) 8.596 2.368 ( -3.597 10.261 0.117) 10.874 2.457 ( -9.583 4.289 -0.804) 10.530 3.786 ( 6.020 -3.706 -1.416) 7.210 3.892 ( -4.337 -3.476 3.605) 6.624 4.269 ( 5.765 0.656 -0.869) 5.867 4.360 ( -2.522 -0.369 -1.055) 2.759 4.469 ( 6.348 -0.063 2.833) 6.952 4.550 ( -1.782 0.926 2.323) 3.071 4.926 ( 10.352 -0.073 -0.727) 10.377 5.126 ( -9.876 0.713 -1.807) 10.065 10.414 ( 30.456 -46.136 -0.276) 55.283 11.035 ( -31.669 -40.932 0.140) 51.753 11.451 ( 2.172 -12.430 -0.416) 12.625 11.571 ( -10.160 -13.634 -0.538) 17.012 14.185 ( 4.868 24.138 -3.055) 24.812 14.288 ( -5.162 21.078 -1.253) 21.737 ======================= Grid point 211 (47/112) ======================= q-point: ( 0.23 0.23 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.399 ( 13.267 13.267 -3.075) 19.013 1.485 ( 13.496 13.496 0.667) 19.098 2.706 ( 3.337 3.337 -4.915) 6.814 3.065 ( 1.915 1.915 4.447) 5.207 3.204 ( 2.581 2.581 2.005) 4.164 3.511 ( 14.329 14.329 0.645) 20.274 3.959 ( 0.114 0.114 -3.392) 3.395 4.167 ( 2.683 2.683 0.373) 3.813 4.344 ( 3.873 3.873 5.423) 7.708 4.452 ( 2.149 2.149 -2.599) 3.999 4.708 ( -5.425 -5.425 2.122) 7.960 5.619 ( -3.612 -3.612 -4.275) 6.661 8.632 ( -7.101 -7.101 0.113) 10.043 11.538 ( -10.466 -10.466 0.268) 14.803 12.194 ( -25.812 -25.812 -0.432) 36.506 12.356 ( -23.092 -23.092 2.420) 32.746 14.292 ( 11.267 11.267 -9.996) 18.810 14.560 ( 6.214 6.214 2.187) 9.057 ======================= Grid point 212 (48/112) ======================= q-point: ( 0.31 0.23 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.676 ( 14.215 9.818 -2.425) 17.446 1.785 ( 15.306 7.873 0.215) 17.214 2.706 ( -2.913 0.848 -5.059) 5.899 2.969 ( -8.391 8.602 3.715) 12.578 3.316 ( 8.498 -3.871 1.309) 9.429 3.847 ( 13.444 3.873 1.809) 14.107 3.975 ( 4.210 0.610 1.198) 4.420 4.217 ( 2.059 1.338 1.084) 2.684 4.405 ( 0.901 2.305 1.576) 2.934 4.525 ( 6.675 0.606 -1.153) 6.801 4.629 ( -1.995 -0.072 1.417) 2.448 5.502 ( -7.797 -1.813 -4.599) 9.232 8.681 ( 10.878 -23.850 -0.086) 26.214 11.342 ( -8.901 -12.861 0.130) 15.641 11.639 ( -30.656 -30.236 -0.176) 43.058 11.890 ( -22.497 -21.192 1.273) 30.933 14.445 ( 4.999 14.728 -7.187) 17.134 14.647 ( 2.565 9.183 0.995) 9.586 ======================= Grid point 213 (49/112) ======================= q-point: ( 0.38 0.23 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.947 ( 12.660 6.784 -1.993) 14.501 2.053 ( 11.365 5.322 -0.102) 12.550 2.613 ( -5.782 2.055 -3.761) 7.197 2.783 ( -9.819 8.002 2.983) 13.014 3.516 ( 10.606 -5.977 0.191) 12.176 3.898 ( -2.026 -0.719 6.316) 6.672 4.191 ( 7.815 2.361 -0.696) 8.193 4.270 ( 6.774 -0.968 2.717) 7.362 4.411 ( 0.235 1.722 -2.008) 2.655 4.611 ( -0.641 2.595 1.575) 3.103 4.701 ( 10.204 -1.031 -0.611) 10.274 5.325 ( -9.747 -1.150 -4.226) 10.686 9.025 ( 23.033 -33.685 -0.168) 40.807 10.977 ( -35.632 -33.366 0.191) 48.816 11.200 ( -4.989 -14.960 -0.079) 15.771 11.501 ( -16.311 -20.085 0.244) 25.875 14.519 ( 3.019 16.026 -5.090) 17.084 14.665 ( -0.603 11.484 -0.305) 11.504 ======================= Grid point 214 (50/112) ======================= q-point: ( 0.46 0.23 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.161 ( 8.272 3.846 -2.316) 9.412 2.218 ( 3.916 3.301 -1.278) 5.279 2.518 ( -1.824 5.533 -0.653) 5.862 2.597 ( -8.234 7.333 2.191) 11.242 3.701 ( 7.729 -4.396 1.514) 9.020 3.827 ( -5.026 -2.753 5.139) 7.697 4.284 ( 4.711 0.778 -0.149) 4.777 4.365 ( -2.250 0.904 -0.395) 2.457 4.473 ( 7.186 0.799 1.049) 7.306 4.579 ( -3.148 2.018 1.247) 3.942 4.911 ( 10.792 -1.532 -1.946) 11.072 5.123 ( -10.504 -1.219 -3.318) 11.083 9.573 ( 31.707 -37.216 0.021) 48.892 10.255 ( -36.263 -36.278 0.221) 51.295 11.158 ( 1.067 -16.808 -0.236) 16.843 11.253 ( -8.625 -18.566 -0.189) 20.473 14.577 ( 2.918 15.397 -3.360) 16.028 14.632 ( -2.464 13.638 -1.772) 13.971 ======================= Grid point 225 (51/112) ======================= q-point: ( 0.31 0.31 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.888 ( 11.161 11.161 -1.863) 15.894 1.971 ( 10.231 10.231 -0.044) 14.469 2.691 ( -1.976 -1.976 -4.498) 5.295 2.999 ( -4.454 -4.454 4.475) 7.727 3.304 ( 3.104 3.104 2.483) 5.043 3.956 ( -0.953 -0.953 5.540) 5.702 4.032 ( 11.652 11.652 0.411) 16.483 4.227 ( -0.182 -0.182 1.427) 1.450 4.475 ( 3.427 3.427 -1.069) 4.963 4.514 ( 0.975 0.975 -2.675) 3.009 4.665 ( 2.436 2.436 1.788) 3.882 5.420 ( -6.313 -6.313 -5.372) 10.420 8.419 ( -2.890 -2.890 0.198) 4.092 11.026 ( -32.051 -32.051 -0.325) 45.328 11.094 ( -11.663 -11.663 0.054) 16.494 11.449 ( -22.008 -22.008 1.154) 31.146 14.655 ( 7.167 7.167 -5.937) 11.746 14.782 ( 4.592 4.592 0.050) 6.494 ======================= Grid point 226 (52/112) ======================= q-point: ( 0.38 0.31 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.100 ( 9.680 8.377 -1.580) 12.898 2.160 ( 8.298 5.362 -0.238) 9.883 2.639 ( -2.906 0.845 -2.904) 4.195 2.856 ( -8.666 -0.507 4.165) 9.629 3.437 ( 9.527 -1.202 2.130) 9.836 3.896 ( -4.431 -0.418 6.191) 7.625 4.233 ( 2.187 1.165 0.801) 2.604 4.288 ( 11.688 4.473 0.843) 12.543 4.469 ( -1.544 3.929 -2.218) 4.769 4.629 ( 5.861 -1.117 -2.764) 6.576 4.707 ( 3.029 1.801 2.081) 4.093 5.264 ( -9.103 -5.037 -5.092) 11.583 8.544 ( 14.803 -14.434 0.226) 20.676 10.351 ( -35.985 -29.874 -0.086) 46.770 10.896 ( -7.826 -15.168 0.009) 17.069 11.068 ( -15.550 -22.627 0.769) 27.466 14.755 ( 3.464 8.323 -4.780) 10.204 14.837 ( 1.145 6.088 -1.073) 6.287 ======================= Grid point 227 (53/112) ======================= q-point: ( 0.46 0.31 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.252 ( 5.206 5.023 -1.915) 7.484 2.281 ( 2.913 3.152 -1.202) 4.457 2.605 ( 0.653 3.332 0.355) 3.414 2.691 ( -7.277 2.219 3.186) 8.249 3.633 ( 9.160 -2.087 2.351) 9.684 3.787 ( -6.533 -1.366 4.324) 7.952 4.305 ( 4.919 1.569 0.740) 5.216 4.398 ( -3.403 2.535 -0.167) 4.247 4.508 ( 7.739 2.834 0.282) 8.246 4.628 ( -3.864 2.824 0.458) 4.808 4.863 ( 10.233 -3.374 -2.568) 11.077 5.070 ( -10.320 -4.245 -4.140) 11.902 8.979 ( 28.322 -22.144 0.236) 35.952 9.627 ( -35.840 -26.720 0.174) 44.704 10.800 ( -1.557 -18.785 0.095) 18.849 10.847 ( -6.636 -21.616 0.356) 22.615 14.807 ( 2.018 8.263 -3.586) 9.231 14.837 ( -0.910 7.362 -2.322) 7.773 ======================= Grid point 239 (54/112) ======================= q-point: ( 0.38 0.38 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.256 ( 4.259 4.259 -0.067) 6.023 2.259 ( 6.833 6.833 -1.211) 9.739 2.650 ( 0.286 0.286 -1.292) 1.354 2.797 ( -4.361 -4.361 4.574) 7.679 3.484 ( 5.678 5.678 1.976) 8.269 3.857 ( -3.530 -3.530 4.226) 6.541 4.269 ( 3.037 3.037 1.478) 4.542 4.424 ( 8.004 8.004 0.146) 11.320 4.536 ( 0.310 0.310 -1.892) 1.942 4.621 ( 2.978 2.978 -3.237) 5.312 4.734 ( 0.496 0.496 1.993) 2.113 5.132 ( -7.978 -7.978 -4.961) 12.326 8.449 ( 4.463 4.463 0.329) 6.320 9.770 ( -29.311 -29.311 -0.271) 41.454 10.620 ( -12.088 -12.088 0.225) 17.097 10.659 ( -16.968 -16.968 1.164) 24.025 14.871 ( 3.836 3.836 -4.320) 6.934 14.917 ( 2.290 2.290 -1.944) 3.777 ======================= Grid point 240 (55/112) ======================= q-point: ( 0.46 0.38 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.325 ( 2.683 1.934 -0.403) 3.331 2.346 ( 1.372 2.824 -1.032) 3.305 2.662 ( 1.455 2.690 1.515) 3.413 2.714 ( -3.634 0.953 3.615) 5.214 3.627 ( 7.676 1.481 1.538) 7.968 3.763 ( -5.825 -1.274 2.344) 6.407 4.356 ( 5.545 3.820 0.933) 6.798 4.467 ( -4.864 4.334 -0.594) 6.541 4.583 ( 6.560 4.383 0.246) 7.893 4.678 ( -2.110 1.799 -0.287) 2.788 4.782 ( 7.458 -4.456 -2.043) 8.925 4.959 ( -9.270 -6.753 -4.070) 12.170 8.697 ( 19.791 -6.577 0.164) 20.856 9.189 ( -28.395 -18.026 -0.113) 33.634 10.437 ( -5.227 -18.398 1.029) 19.154 10.442 ( -5.236 -16.350 0.603) 17.178 14.922 ( 1.585 3.720 -3.665) 5.457 14.938 ( -0.000 3.147 -2.842) 4.240 ======================= Grid point 253 (56/112) ======================= q-point: ( 0.46 0.46 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.350 ( 0.951 0.951 0.145) 1.353 2.366 ( -0.406 -0.406 -0.205) 0.609 2.712 ( 2.061 2.061 2.842) 4.071 2.731 ( 0.223 0.223 3.315) 3.330 3.677 ( 2.995 2.995 0.628) 4.281 3.730 ( -2.174 -2.174 0.869) 3.195 4.455 ( 5.749 5.749 0.200) 8.133 4.536 ( 0.061 0.061 -0.715) 0.720 4.665 ( 3.384 3.384 0.185) 4.790 4.690 ( 0.751 0.751 -1.590) 1.912 4.722 ( -0.619 -0.619 -0.613) 1.068 4.813 ( -7.442 -7.442 -3.333) 11.039 8.696 ( 5.692 5.692 -0.190) 8.052 8.887 ( -12.744 -12.744 -0.383) 18.027 10.178 ( -6.508 -6.508 1.444) 9.316 10.193 ( -7.604 -7.604 1.188) 10.819 14.968 ( 1.177 1.177 -3.559) 3.929 14.974 ( 0.651 0.651 -3.273) 3.400 ======================= Grid point 338 (57/112) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-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| 0.588 ( 0.000 0.000 9.834) 9.834 0.588 ( 0.000 0.000 9.834) 9.834 0.810 ( 0.000 0.000 15.706) 15.706 2.244 ( -0.000 0.000 0.175) 0.175 2.244 ( 0.000 0.000 0.175) 0.175 3.084 ( 0.000 0.000 12.181) 12.181 3.084 ( 0.000 0.000 12.181) 12.181 4.098 ( -0.000 -0.000 -9.809) 9.809 4.098 ( 0.000 0.000 -9.809) 9.809 4.174 ( -0.000 0.000 -6.288) 6.288 5.553 ( 0.000 0.000 3.595) 3.595 5.784 ( 0.000 0.000 -0.936) 0.936 9.281 ( 0.000 0.000 0.292) 0.292 9.281 ( -0.000 0.000 0.292) 0.292 12.121 ( 0.000 0.000 -0.019) 0.019 13.623 ( 0.000 0.000 -0.272) 0.272 13.623 ( 0.000 0.000 -0.272) 0.272 16.011 ( 0.000 0.000 0.268) 0.268 ======================= Grid point 339 (58/112) ======================= q-point: ( 0.08 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.646 ( -2.758 0.000 13.531) 13.809 0.770 ( 15.417 0.000 6.452) 16.713 1.032 ( 26.584 0.000 4.591) 26.977 2.239 ( -0.527 0.000 0.199) 0.564 2.492 ( 21.870 0.000 1.921) 21.954 3.151 ( 6.688 0.000 11.777) 13.544 3.321 ( 14.952 0.000 -4.313) 15.562 3.979 ( -6.296 0.000 -9.191) 11.140 4.121 ( 2.239 0.000 -9.505) 9.765 4.292 ( 5.571 0.000 -3.082) 6.366 5.436 ( -11.398 0.000 7.558) 13.676 5.698 ( -2.638 0.000 -2.826) 3.866 9.399 ( 11.726 0.000 0.226) 11.728 10.377 ( 80.533 0.000 -29.137) 85.642 12.103 ( -1.637 0.000 0.040) 1.638 13.587 ( -3.593 0.000 -0.266) 3.603 13.624 ( -0.287 0.000 -0.292) 0.410 15.605 ( -35.641 0.000 6.989) 36.320 ======================= Grid point 340 (59/112) ======================= q-point: ( 0.15 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.687 ( 8.992 0.000 3.910) 9.805 1.102 ( 16.682 0.000 2.897) 16.931 1.621 ( 29.989 0.000 0.215) 29.989 2.223 ( -1.116 0.000 0.243) 1.142 2.996 ( 26.839 0.000 3.347) 27.047 3.338 ( 11.699 0.000 10.504) 15.723 3.516 ( 4.294 0.000 -14.807) 15.417 3.908 ( 0.532 0.000 -4.849) 4.878 4.183 ( 3.828 0.000 -8.625) 9.436 4.346 ( -0.112 0.000 1.156) 1.162 5.217 ( -9.549 0.000 7.458) 12.116 5.661 ( -2.462 0.000 -2.127) 3.254 9.731 ( 21.218 0.000 0.066) 21.218 11.679 ( 42.517 0.000 -29.961) 52.013 12.085 ( 3.351 0.000 -2.310) 4.070 13.481 ( -7.123 0.000 -0.251) 7.127 13.571 ( -6.832 0.000 -0.471) 6.848 14.830 ( -37.695 0.000 10.126) 39.032 ======================= Grid point 341 (60/112) ======================= q-point: ( 0.23 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.969 ( 17.828 0.000 -2.551) 18.009 1.404 ( 13.537 0.000 1.169) 13.588 2.158 ( 22.908 0.000 -3.243) 23.136 2.194 ( -1.730 0.000 0.256) 1.749 3.430 ( 7.532 0.000 -8.768) 11.559 3.596 ( 13.892 0.000 8.421) 16.245 3.602 ( 15.030 0.000 -3.320) 15.392 4.017 ( 9.104 0.000 -2.172) 9.359 4.265 ( 4.251 0.000 -7.261) 8.414 4.311 ( -2.070 0.000 1.936) 2.834 5.051 ( -7.724 0.000 8.708) 11.640 5.581 ( -5.661 0.000 -1.115) 5.770 10.217 ( 27.085 0.000 -0.107) 27.085 11.893 ( -3.773 0.000 -3.007) 4.825 12.446 ( 18.443 0.000 -15.581) 24.144 13.273 ( -23.344 0.000 -1.489) 23.392 13.305 ( -10.601 0.000 -0.236) 10.603 14.253 ( -19.298 0.000 6.485) 20.359 ======================= Grid point 342 (61/112) ======================= q-point: ( 0.31 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.348 ( 19.687 0.000 -3.538) 20.002 1.638 ( 10.092 0.000 0.459) 10.102 2.154 ( -2.368 0.000 0.223) 2.379 2.482 ( 9.011 0.000 -5.319) 10.464 3.457 ( 1.632 0.000 -13.153) 13.253 3.869 ( 13.211 0.000 5.885) 14.463 3.980 ( 15.340 0.000 4.236) 15.914 4.167 ( 5.012 0.000 -0.471) 5.034 4.342 ( 3.243 0.000 -5.551) 6.429 4.371 ( 10.438 0.000 0.281) 10.442 4.898 ( -7.558 0.000 9.317) 11.997 5.443 ( -7.994 0.000 -0.471) 8.008 10.780 ( 29.150 0.000 -0.230) 29.151 11.791 ( -5.682 0.000 -1.133) 5.794 12.532 ( -16.473 0.000 0.477) 16.480 12.888 ( -3.637 0.000 -11.179) 11.756 13.060 ( -14.124 0.000 -0.228) 14.125 13.976 ( -11.601 0.000 3.318) 12.066 ======================= Grid point 343 (62/112) ======================= q-point: ( 0.38 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.731 ( 18.556 0.000 -2.682) 18.748 1.809 ( 7.379 0.000 0.189) 7.381 2.100 ( -3.109 0.000 0.163) 3.113 2.521 ( -4.264 0.000 -4.760) 6.390 3.543 ( 6.959 0.000 -10.145) 12.302 4.059 ( -3.159 0.000 0.343) 3.177 4.107 ( 10.453 0.000 3.278) 10.955 4.378 ( 12.255 0.000 3.041) 12.626 4.385 ( 0.846 0.000 -3.610) 3.708 4.592 ( 6.998 0.000 2.736) 7.514 4.798 ( 0.668 0.000 5.360) 5.402 5.276 ( -8.561 0.000 0.145) 8.562 11.353 ( 28.185 0.000 -0.283) 28.186 11.688 ( -4.152 0.000 -0.826) 4.233 12.089 ( -21.134 0.000 0.188) 21.135 12.744 ( -17.809 0.000 -0.236) 17.811 12.980 ( 8.183 0.000 -7.280) 10.952 13.733 ( -13.268 0.000 1.327) 13.335 ======================= Grid point 344 (63/112) ======================= q-point: ( 0.46 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.935 ( 5.438 0.000 0.104) 5.439 2.029 ( -4.078 0.000 0.110) 4.080 2.075 ( 15.914 0.000 -2.346) 16.086 2.353 ( -11.803 0.000 -3.221) 12.234 3.720 ( 10.495 0.000 -5.994) 12.086 3.929 ( -9.474 0.000 -2.155) 9.716 4.277 ( 6.627 0.000 0.801) 6.675 4.368 ( -2.623 0.000 -1.493) 3.017 4.555 ( 5.418 0.000 3.503) 6.452 4.613 ( -1.290 0.000 4.221) 4.414 4.939 ( 9.190 0.000 1.374) 9.293 5.109 ( -8.224 0.000 0.896) 8.273 11.653 ( 1.360 0.000 -0.925) 1.644 11.769 ( -10.831 0.000 -0.827) 10.862 11.886 ( 25.336 0.000 -0.283) 25.338 12.353 ( -21.647 0.000 -0.259) 21.648 13.184 ( 12.293 0.000 -3.513) 12.785 13.454 ( -14.405 0.000 -0.802) 14.427 ======================= Grid point 352 (64/112) ======================= q-point: ( 0.08 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.614 ( -2.638 -2.638 9.405) 10.118 0.685 ( 5.170 5.170 6.685) 9.907 1.393 ( 24.794 24.794 2.340) 35.143 2.446 ( 9.606 9.606 0.383) 13.590 2.514 ( 10.858 10.858 3.159) 15.678 3.113 ( 1.362 1.362 10.168) 10.348 3.507 ( 11.141 11.141 -7.102) 17.283 3.944 ( -2.960 -2.960 -8.907) 9.842 4.144 ( 2.306 2.306 -8.293) 8.911 4.326 ( 2.420 2.420 -1.342) 3.676 5.356 ( -7.549 -7.549 6.554) 12.527 5.685 ( -0.641 -0.641 -2.910) 3.048 9.184 ( -4.717 -4.717 0.305) 6.678 11.263 ( 60.885 60.885 -33.546) 92.408 12.078 ( -2.462 -2.462 0.122) 3.484 13.481 ( -7.313 -7.313 -0.368) 10.349 13.683 ( 1.963 1.963 -0.271) 2.789 15.300 ( -27.351 -27.351 9.077) 39.731 ======================= Grid point 353 (65/112) ======================= q-point: ( 0.15 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.674 ( 10.288 1.121 0.978) 10.395 0.966 ( 18.907 -6.194 3.074) 20.132 1.880 ( 23.204 19.287 -0.334) 30.175 2.450 ( -1.678 20.524 1.290) 20.633 2.981 ( 26.517 -1.469 3.294) 26.761 3.218 ( 8.193 -5.658 6.517) 11.900 3.668 ( 4.571 8.775 -10.550) 14.464 3.913 ( 1.791 0.665 -4.436) 4.830 4.204 ( 3.509 2.319 -7.179) 8.320 4.351 ( -0.317 0.399 1.560) 1.641 5.184 ( -8.745 -3.600 6.081) 11.243 5.662 ( -2.354 -0.034 -2.491) 3.427 9.305 ( 14.923 -28.166 -0.355) 31.877 11.989 ( -3.728 0.335 -1.558) 4.054 12.303 ( 37.942 37.271 -24.744) 58.660 13.305 ( -10.619 -12.431 -0.471) 16.356 13.643 ( -7.942 1.141 -0.816) 8.065 14.705 ( -27.835 -10.671 8.659) 31.043 ======================= Grid point 354 (66/112) ======================= q-point: ( 0.23 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.974 ( 18.346 1.950 -3.606) 18.798 1.340 ( 17.574 -4.125 1.092) 18.085 2.276 ( 14.951 10.666 -2.800) 18.578 2.412 ( -1.122 18.736 0.609) 18.780 3.346 ( 6.665 -6.076 -3.514) 9.679 3.523 ( 23.769 -2.454 4.619) 24.337 3.737 ( 5.276 6.138 -3.675) 8.889 4.037 ( 9.013 2.127 -1.832) 9.440 4.274 ( 3.144 1.296 -5.933) 6.838 4.327 ( -0.710 1.430 1.789) 2.398 5.023 ( -7.678 -3.039 7.819) 11.372 5.581 ( -5.754 -0.052 -1.954) 6.077 9.705 ( 24.074 -39.446 -1.030) 46.224 11.882 ( -6.204 -3.887 -0.239) 7.325 12.790 ( 7.812 21.400 -8.237) 24.225 13.063 ( -12.591 -14.856 -1.771) 19.554 13.337 ( -18.391 2.669 -5.940) 19.510 14.325 ( -10.967 6.530 4.991) 13.705 ======================= Grid point 355 (67/112) ======================= q-point: ( 0.31 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.358 ( 19.656 1.814 -3.858) 20.114 1.642 ( 12.807 0.686 0.445) 12.833 2.320 ( -3.619 14.743 0.899) 15.208 2.527 ( 5.322 4.359 -5.195) 8.621 3.436 ( 4.311 -1.899 -9.406) 10.520 3.885 ( 11.244 1.512 3.696) 11.932 3.964 ( 15.790 -1.745 4.153) 16.420 4.174 ( 4.279 0.757 -0.532) 4.378 4.345 ( 3.272 0.601 -5.108) 6.096 4.396 ( 9.680 2.439 0.889) 10.022 4.874 ( -7.179 -2.609 8.627) 11.522 5.441 ( -8.115 -0.233 -1.510) 8.257 10.222 ( 27.363 -44.430 -1.226) 52.194 11.755 ( -6.248 -5.285 -0.130) 8.184 12.507 ( -25.552 -6.414 2.081) 26.427 12.776 ( -18.715 -23.404 0.246) 29.968 13.251 ( 5.767 30.482 -12.044) 33.279 14.166 ( -7.183 14.824 2.620) 16.680 ======================= Grid point 356 (68/112) ======================= q-point: ( 0.38 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.734 ( 17.793 1.010 -2.834) 18.046 1.854 ( 8.852 4.071 0.194) 9.745 2.238 ( -4.417 12.300 0.784) 13.092 2.525 ( -4.931 0.698 -4.655) 6.817 3.554 ( 7.804 0.950 -8.356) 11.473 4.054 ( 0.519 -0.589 2.703) 2.815 4.118 ( 6.896 1.201 1.859) 7.243 4.342 ( 7.244 -2.315 -0.055) 7.606 4.399 ( 5.075 0.285 -0.801) 5.146 4.601 ( 5.972 0.903 2.856) 6.681 4.785 ( 1.555 -1.389 4.518) 4.976 5.271 ( -8.667 -0.435 -0.904) 8.725 10.771 ( 27.683 -45.529 -1.062) 53.295 11.650 ( -3.787 -5.891 -0.271) 7.009 12.022 ( -21.454 -7.081 0.281) 22.594 12.368 ( -22.173 -30.406 -0.072) 37.632 13.391 ( 8.099 31.207 -6.791) 32.948 14.003 ( -9.485 20.138 0.874) 22.278 ======================= Grid point 357 (69/112) ======================= q-point: ( 0.46 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.995 ( 6.367 4.977 -0.061) 8.082 2.036 ( 8.058 1.334 -1.896) 8.385 2.173 ( 1.461 8.961 0.029) 9.079 2.361 ( -10.841 1.166 -3.013) 11.312 3.740 ( 10.535 1.697 -4.480) 11.573 3.945 ( -9.132 1.384 -0.511) 9.251 4.268 ( 6.331 -0.739 0.682) 6.411 4.354 ( -2.311 -1.246 -1.247) 2.907 4.545 ( 5.479 -0.952 2.907) 6.275 4.609 ( -1.665 -0.434 3.670) 4.054 4.934 ( 9.142 -0.594 0.847) 9.200 5.104 ( -8.268 -0.608 0.034) 8.290 11.303 ( 25.023 -40.636 -0.723) 47.728 11.639 ( 4.005 -8.408 -0.532) 9.328 11.678 ( -14.163 -12.400 -0.539) 18.832 11.913 ( -22.384 -31.400 -0.358) 38.564 13.576 ( 10.439 28.848 -3.458) 30.873 13.794 ( -11.177 24.908 -1.059) 27.322 ======================= Grid point 366 (70/112) ======================= q-point: ( 0.15 0.15 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.797 ( 11.163 11.163 -3.294) 16.127 1.010 ( 10.940 10.940 2.610) 15.690 2.246 ( 16.110 16.110 -2.059) 22.875 2.934 ( 8.977 8.977 4.816) 13.579 2.935 ( 13.981 13.981 0.533) 19.779 3.182 ( 2.168 2.168 5.576) 6.363 3.780 ( 2.477 2.477 -9.927) 10.527 3.965 ( 5.381 5.381 -2.127) 7.902 4.268 ( 3.517 3.517 -5.066) 7.099 4.356 ( 0.052 0.052 2.555) 2.556 5.074 ( -7.125 -7.125 4.952) 11.227 5.646 ( -2.029 -2.029 -3.583) 4.590 8.934 ( -7.416 -7.416 0.227) 10.490 11.897 ( -6.836 -6.836 0.383) 9.675 12.954 ( 18.882 18.882 -10.194) 28.582 13.020 ( -16.232 -16.232 -0.526) 22.961 13.569 ( -5.433 -5.433 -8.216) 11.249 14.522 ( -5.638 -5.638 5.347) 9.601 ======================= Grid point 367 (71/112) ======================= q-point: ( 0.23 0.15 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.086 ( 17.107 9.353 -4.480) 20.005 1.326 ( 18.548 3.907 1.152) 18.990 2.488 ( 8.000 9.096 -3.841) 12.708 2.847 ( -5.391 22.905 2.259) 23.639 3.255 ( 6.216 -2.501 1.472) 6.860 3.468 ( 24.751 -2.867 3.068) 25.105 3.824 ( 3.368 3.238 -4.942) 6.801 4.102 ( 7.125 4.187 -0.475) 8.278 4.325 ( 2.284 3.604 -4.351) 6.094 4.366 ( 1.813 2.571 2.681) 4.133 4.925 ( -7.438 -6.746 6.129) 11.764 5.569 ( -5.685 -1.476 -4.289) 7.273 8.990 ( 11.489 -28.643 -0.333) 30.863 11.745 ( -8.168 -9.130 0.367) 12.255 12.658 ( -20.112 -21.617 -0.487) 29.530 12.834 ( -23.542 -16.056 4.642) 28.872 13.668 ( 11.061 23.907 -16.375) 31.017 14.474 ( -0.581 7.647 3.239) 8.325 ======================= Grid point 368 (72/112) ======================= q-point: ( 0.31 0.15 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.443 ( 18.171 6.761 -3.827) 19.762 1.680 ( 16.137 3.484 0.394) 16.514 2.557 ( -0.872 5.214 -3.317) 6.241 2.729 ( -6.268 17.415 0.338) 18.512 3.390 ( 7.701 -2.485 -2.702) 8.531 3.911 ( 18.310 -2.954 3.593) 18.891 3.929 ( 7.166 2.724 0.651) 7.693 4.199 ( 3.109 1.826 0.120) 3.607 4.369 ( 1.324 1.555 -3.484) 4.038 4.468 ( 8.974 4.657 1.731) 10.257 4.789 ( -5.998 -5.964 6.707) 10.795 5.429 ( -8.221 -1.213 -4.264) 9.340 9.332 ( 21.831 -41.287 -0.870) 46.712 11.587 ( -7.363 -10.970 0.189) 13.213 12.228 ( -23.632 -28.111 -0.447) 36.728 12.295 ( -27.830 -16.677 2.471) 32.538 13.851 ( 7.293 26.886 -10.518) 29.777 14.454 ( -2.061 13.146 1.838) 13.433 ======================= Grid point 369 (73/112) ======================= q-point: ( 0.38 0.15 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.786 ( 15.946 4.249 -2.799) 16.738 1.950 ( 11.117 5.108 0.062) 12.235 2.480 ( -5.857 7.168 -0.746) 9.286 2.596 ( -7.407 9.936 -1.726) 12.513 3.563 ( 9.668 -0.522 -3.629) 10.340 4.041 ( 2.527 -0.392 5.306) 5.890 4.150 ( 5.529 1.863 1.576) 6.044 4.304 ( 6.536 -0.905 -0.987) 6.672 4.393 ( 3.261 -0.914 -0.722) 3.463 4.627 ( 1.941 1.597 3.288) 4.139 4.740 ( 5.250 -3.007 2.034) 6.383 5.256 ( -8.887 -1.239 -3.614) 9.674 9.825 ( 27.476 -46.440 -0.804) 53.966 11.468 ( -4.183 -11.875 -0.142) 12.591 11.667 ( -30.966 -33.969 0.632) 45.970 11.845 ( -18.408 -15.212 -0.284) 23.882 13.981 ( 6.312 26.099 -6.536) 27.635 14.383 ( -5.129 16.945 0.280) 17.707 ======================= Grid point 370 (74/112) ======================= q-point: ( 0.46 0.15 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.053 ( 10.141 2.134 -2.254) 10.605 2.118 ( 4.731 4.610 -0.983) 6.678 2.372 ( -3.125 8.609 0.236) 9.162 2.438 ( -7.817 8.356 -1.035) 11.489 3.768 ( 10.703 0.527 -0.507) 10.727 3.967 ( -8.423 0.355 3.774) 9.236 4.261 ( 5.366 0.381 0.081) 5.380 4.334 ( -1.629 -0.382 -1.328) 2.136 4.520 ( 5.934 -1.478 1.761) 6.363 4.598 ( -2.485 -0.456 2.348) 3.449 4.913 ( 9.025 -1.599 -0.494) 9.178 5.083 ( -8.483 -1.511 -2.198) 8.893 10.408 ( 30.949 -45.783 -0.350) 55.263 11.038 ( -32.148 -40.800 0.172) 51.944 11.441 ( 1.873 -12.295 -0.518) 12.448 11.558 ( -10.213 -13.327 -0.674) 16.804 14.114 ( 7.168 23.760 -3.789) 25.105 14.258 ( -7.105 20.508 -1.589) 21.761 ======================= Grid point 380 (75/112) ======================= q-point: ( 0.23 0.23 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.324 ( 13.923 13.923 -4.206) 20.134 1.501 ( 12.943 12.943 0.844) 18.324 2.608 ( 2.888 2.888 -4.587) 6.142 3.153 ( 1.599 1.599 4.134) 4.712 3.252 ( 2.560 2.560 2.586) 4.449 3.527 ( 14.074 14.074 0.966) 19.928 3.896 ( 4.405 4.405 -2.719) 6.797 4.184 ( 3.715 3.715 1.197) 5.388 4.388 ( 2.264 2.264 -3.514) 4.755 4.439 ( 4.744 4.744 3.738) 7.680 4.775 ( -7.508 -7.508 4.697) 11.610 5.509 ( -4.819 -4.819 -6.547) 9.450 8.634 ( -7.131 -7.131 0.089) 10.086 11.544 ( -10.565 -10.565 0.372) 14.945 12.184 ( -25.773 -25.773 -0.539) 36.452 12.416 ( -24.382 -24.382 3.391) 34.647 14.061 ( 14.932 14.932 -12.298) 24.437 14.604 ( 5.088 5.088 2.158) 7.512 ======================= Grid point 381 (76/112) ======================= q-point: ( 0.31 0.23 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.616 ( 15.056 10.409 -3.337) 18.606 1.789 ( 14.822 7.620 0.228) 16.667 2.613 ( -1.937 1.124 -4.040) 4.619 3.034 ( -9.491 10.186 2.773) 14.196 3.349 ( 7.140 -1.251 1.837) 7.478 3.888 ( 17.252 2.528 2.060) 17.557 4.000 ( 6.413 4.238 1.231) 7.785 4.245 ( 2.521 2.555 1.501) 3.891 4.400 ( -1.518 1.642 -2.185) 3.127 4.546 ( 6.035 0.308 3.199) 6.837 4.668 ( -2.509 -3.254 2.723) 4.929 5.382 ( -7.719 -3.741 -7.269) 11.244 8.679 ( 10.623 -23.284 -0.132) 25.593 11.345 ( -9.134 -12.934 0.178) 15.835 11.634 ( -30.133 -30.497 -0.293) 42.874 11.921 ( -24.043 -21.374 1.704) 32.215 14.278 ( 7.761 16.238 -8.863) 20.061 14.668 ( 1.269 8.263 1.029) 8.423 ======================= Grid point 382 (77/112) ======================= q-point: ( 0.38 0.23 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.899 ( 12.974 7.123 -2.556) 15.020 2.048 ( 10.709 4.969 -0.335) 11.811 2.552 ( -3.557 2.564 -2.347) 4.973 2.830 ( -10.579 9.665 1.794) 14.441 3.529 ( 10.598 -2.523 1.077) 10.947 4.046 ( 0.672 0.946 8.066) 8.149 4.193 ( 6.722 2.704 0.962) 7.309 4.309 ( 6.161 0.349 0.624) 6.203 4.370 ( 0.623 -0.336 -1.854) 1.985 4.628 ( 0.192 -2.871 0.179) 2.883 4.707 ( 7.193 1.264 1.433) 7.442 5.215 ( -8.823 -3.107 -6.616) 11.457 9.021 ( 23.134 -33.123 -0.217) 40.402 10.981 ( -35.375 -33.667 0.188) 48.835 11.198 ( -5.237 -14.903 -0.095) 15.797 11.507 ( -17.174 -19.532 0.350) 26.011 14.400 ( 5.181 16.302 -6.313) 18.233 14.657 ( -2.193 10.685 -0.450) 10.917 ======================= Grid point 383 (78/112) ======================= q-point: ( 0.46 0.23 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.112 ( 8.041 4.026 -2.348) 9.294 2.186 ( 1.859 2.874 -1.758) 3.848 2.515 ( 1.592 6.543 0.211) 6.737 2.632 ( -8.871 8.590 1.296) 12.416 3.749 ( 11.078 -2.315 3.072) 11.726 3.951 ( -8.739 -1.854 7.089) 11.404 4.284 ( 4.441 1.794 0.248) 4.796 4.348 ( -1.450 1.766 -1.173) 2.569 4.497 ( 7.377 -0.482 0.864) 7.443 4.599 ( -3.068 0.684 0.571) 3.195 4.869 ( 8.511 -2.758 -1.976) 9.163 5.040 ( -8.732 -3.002 -4.779) 10.397 9.573 ( 31.999 -36.878 0.027) 48.825 10.260 ( -36.385 -36.235 0.266) 51.351 11.152 ( 0.972 -16.511 -0.293) 16.542 11.248 ( -8.876 -18.033 -0.226) 20.100 14.498 ( 4.846 15.061 -4.185) 16.365 14.590 ( -4.261 12.999 -2.228) 13.860 ======================= Grid point 394 (79/112) ======================= q-point: ( 0.31 0.31 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.841 ( 11.769 11.769 -2.708) 16.863 1.970 ( 9.964 9.964 -0.054) 14.091 2.614 ( -0.709 -0.709 -3.111) 3.268 3.080 ( -4.474 -4.474 3.565) 7.262 3.364 ( 3.420 3.420 3.372) 5.896 4.043 ( 11.553 11.553 0.703) 16.354 4.079 ( 3.288 3.288 5.859) 7.480 4.274 ( -0.507 -0.507 3.572) 3.643 4.447 ( 0.960 0.960 -3.807) 4.042 4.458 ( -1.513 -1.513 -0.266) 2.156 4.707 ( 3.328 3.328 2.224) 5.205 5.278 ( -6.617 -6.617 -8.743) 12.807 8.423 ( -2.755 -2.755 0.241) 3.904 11.019 ( -31.981 -31.981 -0.404) 45.230 11.095 ( -11.762 -11.762 0.069) 16.634 11.476 ( -22.308 -22.308 1.438) 31.581 14.516 ( 8.524 8.524 -7.375) 14.131 14.783 ( 3.425 3.425 -0.020) 4.843 ======================= Grid point 395 (80/112) ======================= q-point: ( 0.38 0.31 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.061 ( 9.881 8.871 -2.159) 13.453 2.153 ( 7.724 5.503 -0.445) 9.494 2.598 ( -0.424 2.195 -1.266) 2.570 2.929 ( -9.337 0.458 3.066) 9.838 3.491 ( 9.036 -0.480 3.115) 9.570 4.056 ( -5.572 -1.475 9.522) 11.131 4.255 ( 2.997 2.847 1.470) 4.387 4.308 ( 10.883 2.567 1.087) 11.234 4.417 ( -0.240 4.011 -2.862) 4.933 4.562 ( 6.289 -2.654 -3.773) 7.799 4.750 ( 1.161 2.073 2.195) 3.235 5.129 ( -8.163 -5.561 -8.312) 12.909 8.549 ( 14.801 -14.114 0.281) 20.454 10.349 ( -35.605 -30.193 -0.127) 46.684 10.897 ( -7.815 -15.003 0.011) 16.917 11.086 ( -16.080 -22.000 0.977) 27.268 14.643 ( 4.822 8.750 -5.962) 11.634 14.812 ( -0.257 5.126 -1.365) 5.311 ======================= Grid point 396 (81/112) ======================= q-point: ( 0.46 0.31 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.213 ( 5.097 5.826 -1.903) 7.971 2.251 ( 1.613 3.796 -1.513) 4.393 2.623 ( 3.674 4.394 1.209) 5.854 2.748 ( -8.315 3.250 2.422) 9.250 3.695 ( 10.740 -2.525 3.722) 11.644 3.898 ( -9.477 -3.360 6.490) 11.967 4.327 ( 4.141 2.508 1.601) 5.099 4.394 ( -2.108 2.679 -0.187) 3.413 4.515 ( 8.309 2.453 0.247) 8.667 4.625 ( -1.900 1.713 -1.273) 2.857 4.808 ( 6.232 -3.267 -2.420) 7.441 4.962 ( -8.442 -4.804 -6.381) 11.621 8.984 ( 28.324 -22.027 0.288) 35.882 9.631 ( -35.647 -26.913 0.198) 44.666 10.802 ( -1.348 -18.284 0.127) 18.334 10.856 ( -7.051 -20.860 0.464) 22.025 14.723 ( 3.477 8.067 -4.478) 9.860 14.783 ( -2.414 6.721 -2.906) 7.709 ======================= Grid point 408 (82/112) ======================= q-point: ( 0.38 0.38 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.228 ( 7.149 7.149 -1.691) 10.251 2.255 ( 4.412 4.412 -0.127) 6.240 2.644 ( 2.577 2.577 0.434) 3.669 2.880 ( -4.407 -4.407 3.593) 7.194 3.533 ( 4.813 4.813 2.737) 7.337 3.968 ( -6.443 -6.443 6.625) 11.266 4.312 ( 3.347 3.347 3.014) 5.612 4.427 ( 7.275 7.275 0.137) 10.290 4.490 ( 1.766 1.766 -2.553) 3.571 4.551 ( 3.091 3.091 -3.685) 5.717 4.770 ( -0.278 -0.278 1.611) 1.659 5.000 ( -7.165 -7.165 -8.088) 12.964 8.456 ( 4.389 4.389 0.399) 6.220 9.764 ( -29.335 -29.335 -0.339) 41.488 10.625 ( -11.728 -11.728 0.286) 16.589 10.687 ( -16.789 -16.789 1.451) 23.788 14.769 ( 4.489 4.489 -5.400) 8.334 14.872 ( 1.231 1.231 -2.433) 2.992 ======================= Grid point 409 (83/112) ======================= q-point: ( 0.46 0.38 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.316 ( 2.145 3.368 -0.533) 4.028 2.324 ( 1.785 3.380 -1.015) 3.955 2.705 ( 3.589 4.126 2.422) 5.981 2.786 ( -4.575 1.372 3.398) 5.862 3.667 ( 7.959 -0.054 2.296) 8.284 3.826 ( -7.742 -3.752 3.751) 9.386 4.386 ( 3.984 3.508 2.221) 5.754 4.456 ( -2.595 3.660 -0.330) 4.498 4.586 ( 6.509 4.305 -0.097) 7.805 4.648 ( 3.104 -0.033 -3.113) 4.397 4.750 ( 0.272 -2.158 -0.753) 2.302 4.853 ( -7.407 -6.049 -6.217) 11.406 8.701 ( 19.499 -6.879 0.185) 20.678 9.186 ( -28.076 -18.460 -0.155) 33.601 10.456 ( -4.715 -15.659 0.767) 16.371 10.461 ( -5.643 -17.644 1.296) 18.570 14.836 ( 2.474 3.731 -4.581) 6.405 14.871 ( -1.039 2.573 -3.552) 4.508 ======================= Grid point 422 (84/112) ======================= q-point: ( 0.46 0.46 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.352 ( 0.990 0.990 0.079) 1.403 2.362 ( 0.315 0.315 -0.253) 0.513 2.780 ( 2.981 2.981 3.734) 5.631 2.807 ( 0.274 0.274 4.033) 4.052 3.693 ( 2.484 2.484 0.943) 3.637 3.754 ( -3.431 -3.431 1.473) 5.071 4.465 ( 4.197 4.197 0.929) 6.007 4.518 ( 0.677 0.677 -0.986) 1.374 4.635 ( 1.260 1.260 -3.433) 3.868 4.669 ( 3.296 3.296 0.244) 4.668 4.717 ( -2.615 -2.615 -2.075) 4.241 4.733 ( -4.921 -4.921 -2.731) 7.476 8.691 ( 5.259 5.259 -0.252) 7.442 8.878 ( -12.816 -12.816 -0.478) 18.131 10.211 ( -6.407 -6.407 1.795) 9.237 10.221 ( -7.002 -7.002 1.488) 10.013 14.885 ( 1.414 1.414 -4.450) 4.878 14.897 ( 0.216 0.216 -4.090) 4.102 ======================= Grid point 507 (85/112) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-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| 0.715 ( 0.000 0.000 3.223) 3.223 0.715 ( -0.000 -0.000 3.223) 3.223 1.026 ( 0.000 0.000 5.904) 5.904 2.247 ( 0.000 0.000 0.077) 0.077 2.247 ( -0.000 0.000 0.077) 0.077 3.312 ( 0.000 0.000 8.994) 8.994 3.312 ( 0.000 0.000 8.994) 8.994 3.907 ( -0.000 0.000 -7.856) 7.856 3.907 ( 0.000 -0.000 -7.856) 7.856 4.079 ( -0.000 0.000 -2.820) 2.820 5.609 ( -0.000 0.000 1.758) 1.758 5.766 ( -0.000 0.000 -0.686) 0.686 9.286 ( -0.000 0.000 0.130) 0.130 9.286 ( -0.000 0.000 0.130) 0.130 12.121 ( 0.000 0.000 -0.009) 0.009 13.619 ( 0.000 0.000 -0.121) 0.121 13.619 ( 0.000 0.000 -0.121) 0.121 16.015 ( 0.000 0.000 0.119) 0.119 ======================= Grid point 508 (86/112) ======================= q-point: ( 0.08 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.857 ( 12.592 0.000 2.317) 12.804 0.866 ( -7.703 0.000 7.742) 10.921 1.063 ( 24.286 0.000 -0.945) 24.304 2.242 ( -0.494 0.000 0.088) 0.502 2.522 ( 23.650 0.000 0.942) 23.669 3.325 ( 0.507 0.000 2.067) 2.128 3.373 ( 5.961 0.000 8.766) 10.600 3.830 ( -2.906 0.000 -4.976) 5.762 3.935 ( 2.770 0.000 -7.689) 8.173 4.236 ( 9.621 0.000 -1.932) 9.813 5.547 ( -12.065 0.000 3.945) 12.694 5.644 ( -1.710 0.000 -2.530) 3.054 9.403 ( 11.630 0.000 0.100) 11.631 10.058 ( 63.763 0.000 -6.832) 64.128 12.104 ( -1.549 0.000 0.030) 1.549 13.583 ( -3.584 0.000 -0.118) 3.586 13.620 ( -0.361 0.000 -0.139) 0.386 15.679 ( -30.996 0.000 1.565) 31.036 ======================= Grid point 509 (87/112) ======================= q-point: ( 0.15 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.766 ( 1.286 0.000 2.934) 3.204 1.143 ( 14.946 0.000 1.131) 14.988 1.612 ( 27.755 0.000 -0.629) 27.762 2.226 ( -1.088 0.000 0.108) 1.093 3.040 ( 25.331 0.000 0.903) 25.347 3.325 ( 0.971 0.000 -4.536) 4.639 3.537 ( 10.181 0.000 8.025) 12.964 3.841 ( 4.070 0.000 -1.837) 4.465 4.012 ( 4.883 0.000 -7.155) 8.663 4.359 ( 2.093 0.000 0.264) 2.110 5.314 ( -9.263 0.000 2.465) 9.585 5.629 ( -1.638 0.000 -0.930) 1.884 9.732 ( 21.081 0.000 0.029) 21.081 11.279 ( 50.969 0.000 -10.257) 51.991 12.073 ( -0.477 0.000 -0.040) 0.479 13.477 ( -7.110 0.000 -0.112) 7.111 13.563 ( -7.191 0.000 -0.285) 7.197 14.951 ( -37.879 0.000 2.835) 37.985 ======================= Grid point 510 (88/112) ======================= q-point: ( 0.23 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.937 ( 14.789 0.000 -0.722) 14.807 1.421 ( 12.756 0.000 0.477) 12.765 2.105 ( 20.782 0.000 -1.743) 20.854 2.198 ( -1.735 0.000 0.117) 1.739 3.243 ( 0.375 0.000 -5.991) 6.003 3.627 ( 24.268 0.000 1.773) 24.333 3.759 ( 11.742 0.000 6.736) 13.537 3.982 ( 9.450 0.000 -1.147) 9.519 4.120 ( 5.763 0.000 -6.208) 8.471 4.340 ( -2.435 0.000 0.808) 2.566 5.169 ( -6.421 0.000 3.167) 7.159 5.562 ( -5.099 0.000 -0.602) 5.134 10.215 ( 26.967 0.000 -0.047) 26.967 11.821 ( 3.237 0.000 -3.039) 4.440 12.258 ( 20.526 0.000 -4.105) 20.933 13.248 ( -25.280 0.000 -0.768) 25.292 13.301 ( -10.590 0.000 -0.105) 10.591 14.340 ( -21.700 0.000 2.298) 21.821 ======================= Grid point 511 (89/112) ======================= q-point: ( 0.31 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.294 ( 19.944 0.000 -1.613) 20.009 1.644 ( 9.781 0.000 0.191) 9.783 2.157 ( -2.407 0.000 0.105) 2.409 2.401 ( 8.627 0.000 -2.434) 8.964 3.274 ( 3.663 0.000 -5.008) 6.205 3.986 ( 10.757 0.000 5.007) 11.865 4.061 ( 15.455 0.000 3.842) 15.925 4.136 ( 5.908 0.000 -2.518) 6.422 4.231 ( 5.099 0.000 -4.856) 7.041 4.379 ( 9.595 0.000 0.288) 9.600 5.027 ( -7.996 0.000 3.571) 8.757 5.435 ( -7.463 0.000 -0.274) 7.468 10.777 ( 29.083 0.000 -0.102) 29.083 11.770 ( -4.861 0.000 -0.756) 4.920 12.569 ( -3.189 0.000 3.417) 4.674 12.696 ( -13.913 0.000 -7.791) 15.946 13.057 ( -14.123 0.000 -0.102) 14.124 14.024 ( -13.144 0.000 1.353) 13.214 ======================= Grid point 512 (90/112) ======================= q-point: ( 0.38 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.690 ( 19.271 0.000 -1.206) 19.309 1.812 ( 7.266 0.000 0.080) 7.266 2.102 ( -3.158 0.000 0.077) 3.159 2.450 ( -3.125 0.000 -2.049) 3.737 3.403 ( 9.441 0.000 -3.782) 10.170 4.062 ( -5.135 0.000 0.069) 5.136 4.174 ( 7.952 0.000 3.010) 8.503 4.313 ( 2.944 0.000 -3.158) 4.318 4.417 ( 13.015 0.000 0.972) 13.052 4.622 ( 10.567 0.000 0.644) 10.587 4.882 ( -4.321 0.000 2.515) 4.999 5.279 ( -7.910 0.000 0.159) 7.911 11.349 ( 28.168 0.000 -0.126) 28.168 11.675 ( -4.061 0.000 -0.426) 4.083 12.094 ( -22.728 0.000 0.204) 22.729 12.740 ( -17.822 0.000 -0.105) 17.822 12.870 ( 11.901 0.000 -3.291) 12.347 13.753 ( -14.712 0.000 0.556) 14.723 ======================= Grid point 513 (91/112) ======================= q-point: ( 0.46 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.937 ( 5.417 0.000 0.045) 5.417 2.031 ( -4.108 0.000 0.051) 4.108 2.040 ( 15.718 0.000 -1.003) 15.750 2.305 ( -10.786 0.000 -1.372) 10.872 3.636 ( 13.428 0.000 -2.317) 13.626 3.896 ( -11.575 0.000 -0.948) 11.614 4.295 ( 4.210 0.000 0.895) 4.304 4.340 ( -0.345 0.000 -1.204) 1.252 4.600 ( 5.703 0.000 1.125) 5.813 4.672 ( -2.353 0.000 1.586) 2.838 4.962 ( 8.760 0.000 0.723) 8.790 5.126 ( -7.731 0.000 0.547) 7.751 11.639 ( 1.285 0.000 -0.421) 1.353 11.757 ( -11.176 0.000 -0.369) 11.182 11.882 ( 25.349 0.000 -0.126) 25.349 12.349 ( -21.667 0.000 -0.115) 21.668 13.131 ( 14.651 0.000 -1.554) 14.734 13.442 ( -16.191 0.000 -0.366) 16.195 ======================= Grid point 521 (92/112) ======================= q-point: ( 0.08 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.761 ( -7.894 -7.894 4.510) 12.041 0.776 ( 3.670 3.670 2.410) 5.722 1.414 ( 23.621 23.621 0.149) 33.406 2.452 ( 9.725 9.725 0.174) 13.754 2.563 ( 12.096 12.096 1.472) 17.170 3.294 ( -0.830 -0.830 6.495) 6.600 3.451 ( 5.259 5.259 -0.076) 7.437 3.806 ( -0.457 -0.457 -4.414) 4.461 3.993 ( 4.074 4.074 -5.621) 8.049 4.296 ( 4.949 4.949 -1.122) 7.088 5.445 ( -9.068 -9.068 2.482) 13.062 5.641 ( -0.051 -0.051 -1.405) 1.407 9.188 ( -4.728 -4.728 0.121) 6.688 10.869 ( 57.688 57.688 -9.091) 82.088 12.080 ( -2.357 -2.357 0.066) 3.334 13.476 ( -7.377 -7.377 -0.164) 10.434 13.678 ( 1.843 1.843 -0.138) 2.611 15.401 ( -25.721 -25.721 2.227) 36.444 ======================= Grid point 522 (93/112) ======================= q-point: ( 0.15 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.703 ( 4.211 -3.184 1.252) 5.426 1.009 ( 16.830 -5.865 1.146) 17.859 1.870 ( 21.329 18.671 -0.439) 28.350 2.468 ( -1.735 21.495 0.491) 21.570 3.029 ( 25.609 -1.233 1.241) 25.669 3.294 ( 1.233 -2.067 0.945) 2.586 3.575 ( 7.712 2.957 0.260) 8.264 3.851 ( 5.263 1.774 -1.838) 5.850 4.076 ( 4.278 5.402 -4.671) 8.325 4.370 ( 1.377 1.043 0.462) 1.788 5.264 ( -7.958 -4.759 2.086) 9.504 5.624 ( -2.115 -0.708 -1.106) 2.490 9.300 ( 14.245 -27.590 -0.174) 31.051 11.883 ( 27.145 35.509 -6.551) 45.173 12.065 ( 14.095 7.509 -2.281) 16.133 13.298 ( -10.756 -12.530 -0.207) 16.514 13.631 ( -8.807 0.214 -0.382) 8.818 14.811 ( -29.056 -12.084 2.598) 31.576 ======================= Grid point 523 (94/112) ======================= q-point: ( 0.23 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.923 ( 16.480 0.570 -1.420) 16.551 1.355 ( 16.795 -4.107 0.420) 17.295 2.233 ( 14.643 10.486 -1.324) 18.059 2.419 ( -2.999 19.749 0.191) 19.976 3.251 ( 1.131 0.770 -3.700) 3.945 3.593 ( 24.383 -3.080 2.065) 24.663 3.760 ( 10.593 -0.037 3.047) 11.022 4.007 ( 9.720 2.818 -1.021) 10.172 4.161 ( 4.166 3.808 -4.275) 7.081 4.356 ( -1.433 1.608 0.830) 2.308 5.132 ( -6.093 -3.741 3.057) 7.776 5.548 ( -5.473 -1.498 -1.077) 5.776 9.689 ( 23.735 -39.449 -0.493) 46.041 11.876 ( -5.817 -2.296 -0.253) 6.259 12.659 ( 24.147 34.696 -3.959) 42.457 13.036 ( -16.200 -15.976 -0.773) 22.765 13.268 ( -25.628 -7.640 -1.537) 26.786 14.394 ( -12.907 5.179 1.869) 14.032 ======================= Grid point 524 (95/112) ======================= q-point: ( 0.31 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.298 ( 20.247 1.528 -1.801) 20.384 1.648 ( 12.569 0.664 0.180) 12.588 2.340 ( -3.874 16.101 0.980) 16.589 2.442 ( 5.110 4.047 -2.878) 7.126 3.297 ( 4.392 2.216 -3.942) 6.304 3.970 ( 10.710 -1.319 3.669) 11.397 4.040 ( 18.275 -2.438 3.084) 18.693 4.148 ( 2.748 1.487 -1.711) 3.562 4.248 ( 4.876 1.890 -3.875) 6.508 4.411 ( 9.097 3.101 0.450) 9.621 4.997 ( -7.623 -3.131 3.545) 8.971 5.415 ( -7.642 -1.974 -0.856) 7.939 10.203 ( 27.377 -44.709 -0.584) 52.428 11.753 ( -6.222 -4.661 -0.091) 7.774 12.549 ( -28.220 -8.218 1.657) 29.439 12.785 ( -19.829 -22.684 0.548) 30.134 13.057 ( 12.491 32.538 -6.381) 35.432 14.204 ( -8.472 14.209 1.086) 16.579 ======================= Grid point 525 (96/112) ======================= q-point: ( 0.38 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.691 ( 18.586 0.896 -1.288) 18.652 1.857 ( 8.662 4.065 0.081) 9.569 2.253 ( -4.645 13.391 0.576) 14.186 2.453 ( -3.740 0.546 -2.196) 4.371 3.439 ( 9.880 3.321 -3.150) 10.889 4.091 ( -4.027 2.624 0.965) 4.902 4.162 ( 7.688 -0.948 2.030) 8.008 4.312 ( 2.640 -0.168 -1.838) 3.221 4.393 ( 12.718 -2.143 -0.053) 12.897 4.634 ( 9.295 1.275 0.783) 9.415 4.860 ( -3.737 -2.299 2.360) 4.982 5.258 ( -7.899 -2.105 -0.370) 8.183 10.755 ( 27.915 -45.669 -0.498) 53.527 11.646 ( -3.964 -5.667 -0.122) 6.917 12.027 ( -22.613 -6.910 0.143) 23.645 12.367 ( -22.387 -30.471 -0.013) 37.811 13.289 ( 11.306 31.543 -3.033) 33.645 14.015 ( -10.814 19.711 0.365) 22.486 ======================= Grid point 526 (97/112) ======================= q-point: ( 0.46 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.995 ( 7.522 3.327 0.143) 8.226 2.006 ( 8.599 2.099 -1.050) 8.913 2.177 ( -0.931 10.200 0.192) 10.244 2.315 ( -9.475 1.356 -1.389) 9.672 3.677 ( 13.514 3.817 -1.728) 14.149 3.936 ( -11.337 3.722 -0.307) 11.936 4.284 ( 4.345 -0.979 0.779) 4.521 4.332 ( -0.539 -0.775 -0.876) 1.288 4.580 ( 6.050 -1.903 0.790) 6.391 4.660 ( -2.911 -1.111 1.401) 3.416 4.949 ( 8.520 -1.308 0.526) 8.635 5.107 ( -7.504 -1.882 0.173) 7.738 11.292 ( 25.285 -40.295 -0.332) 47.572 11.631 ( 3.904 -8.600 -0.229) 9.448 11.669 ( -14.415 -11.604 -0.254) 18.507 11.908 ( -22.658 -31.948 -0.152) 39.168 13.524 ( 12.515 28.707 -1.531) 31.354 13.778 ( -12.779 24.576 -0.478) 27.704 ======================= Grid point 535 (98/112) ======================= q-point: ( 0.15 0.15 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.750 ( 8.715 8.715 -1.288) 12.392 1.048 ( 9.989 9.989 1.095) 14.169 2.213 ( 14.693 14.693 -0.976) 20.802 2.943 ( 13.964 13.964 0.254) 19.750 3.005 ( 8.926 8.926 1.972) 12.776 3.272 ( 0.266 0.266 2.867) 2.892 3.644 ( 4.498 4.498 -3.637) 7.327 3.935 ( 6.705 6.705 -0.834) 9.519 4.185 ( 4.871 4.871 -2.659) 7.384 4.390 ( 0.686 0.686 0.921) 1.337 5.145 ( -6.579 -6.579 2.053) 9.528 5.589 ( -3.100 -3.100 -1.786) 4.734 8.937 ( -7.475 -7.475 0.071) 10.572 11.904 ( -6.764 -6.764 0.192) 9.568 12.791 ( 35.589 35.589 -4.981) 50.576 13.012 ( -16.273 -16.273 -0.234) 23.015 13.472 ( -16.887 -16.887 -2.213) 23.984 14.594 ( -7.321 -7.321 1.925) 10.532 ======================= Grid point 536 (99/112) ======================= q-point: ( 0.23 0.15 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.017 ( 17.005 9.050 -2.082) 19.375 1.343 ( 17.658 3.934 0.495) 18.098 2.432 ( 7.278 8.318 -1.615) 11.170 2.877 ( -6.190 24.145 0.817) 24.939 3.269 ( 2.601 0.956 0.161) 2.776 3.515 ( 24.589 -4.302 1.454) 25.005 3.772 ( 8.314 2.000 -0.880) 8.597 4.096 ( 8.372 5.668 -0.202) 10.112 4.254 ( 2.119 5.047 -2.282) 5.930 4.402 ( 1.478 3.057 0.944) 3.525 5.021 ( -5.929 -7.195 3.074) 9.817 5.497 ( -6.118 -3.836 -2.457) 7.627 8.984 ( 10.920 -28.002 -0.172) 30.056 11.751 ( -8.249 -8.994 0.176) 12.205 12.651 ( -20.100 -21.912 -0.214) 29.735 12.933 ( -27.571 -18.608 4.428) 33.557 13.397 ( 18.514 28.974 -9.439) 35.656 14.521 ( -1.585 6.797 1.320) 7.103 ======================= Grid point 537 (100/112) ======================= q-point: ( 0.31 0.15 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.383 ( 19.031 7.014 -1.811) 20.363 1.685 ( 15.828 3.423 0.163) 16.195 2.507 ( 0.555 3.551 -1.472) 3.884 2.736 ( -7.873 20.175 0.233) 21.658 3.347 ( 5.903 2.274 -1.348) 6.468 3.956 ( 9.695 0.511 1.374) 9.805 3.969 ( 20.226 -4.012 1.875) 20.705 4.194 ( 1.261 3.024 -0.388) 3.299 4.303 ( 2.793 3.272 -2.293) 4.875 4.496 ( 8.342 5.289 0.783) 9.909 4.898 ( -6.699 -7.024 3.562) 10.339 5.355 ( -7.881 -4.122 -2.545) 9.251 9.318 ( 21.656 -40.701 -0.409) 46.106 11.590 ( -7.565 -10.897 0.091) 13.266 12.220 ( -23.289 -27.583 -0.221) 36.101 12.335 ( -30.136 -17.903 1.277) 35.076 13.691 ( 11.309 28.326 -4.806) 30.877 14.481 ( -3.102 12.608 0.778) 13.008 ======================= Grid point 538 (101/112) ======================= q-point: ( 0.38 0.15 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.743 ( 16.621 4.372 -1.280) 17.234 1.950 ( 10.785 4.867 0.017) 11.833 2.467 ( -4.178 2.582 -0.447) 4.931 2.574 ( -8.220 15.751 -0.536) 17.775 3.513 ( 10.835 3.395 -1.363) 11.436 4.128 ( 5.656 0.656 3.326) 6.594 4.180 ( -0.067 3.571 0.309) 3.585 4.295 ( 6.222 -1.746 1.262) 6.584 4.352 ( 7.151 -1.389 -3.216) 7.963 4.672 ( 5.177 2.398 1.176) 5.825 4.786 ( -1.094 -5.302 1.807) 5.707 5.197 ( -7.798 -4.069 -1.929) 9.005 9.813 ( 27.729 -46.036 -0.371) 53.743 11.466 ( -4.479 -11.834 -0.060) 12.653 11.676 ( -31.126 -34.704 0.241) 46.618 11.841 ( -19.191 -14.391 -0.082) 23.987 13.882 ( 8.765 26.241 -2.911) 27.819 14.387 ( -6.416 16.465 0.110) 17.671 ======================= Grid point 539 (102/112) ======================= q-point: ( 0.46 0.15 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.020 ( 10.608 1.874 -0.955) 10.814 2.103 ( 3.391 3.899 -0.424) 5.185 2.376 ( -3.084 6.536 0.162) 7.229 2.422 ( -6.531 12.163 -0.522) 13.815 3.763 ( 13.794 3.984 -0.046) 14.358 4.024 ( -11.236 4.373 1.708) 12.177 4.268 ( 4.303 -0.179 0.401) 4.325 4.314 ( -0.559 -0.701 -0.559) 1.057 4.533 ( 6.924 -2.534 -0.048) 7.373 4.632 ( -3.960 -1.628 0.921) 4.379 4.909 ( 7.781 -2.712 0.010) 8.240 5.051 ( -6.946 -3.691 -0.907) 7.919 10.403 ( 31.358 -45.490 -0.158) 55.251 11.040 ( -32.521 -40.699 0.076) 52.097 11.433 ( 1.627 -12.189 -0.230) 12.299 11.548 ( -10.261 -13.071 -0.301) 16.620 14.057 ( 8.994 23.446 -1.684) 25.168 14.234 ( -8.638 20.055 -0.711) 21.848 ======================= Grid point 549 (103/112) ======================= q-point: ( 0.23 0.23 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.258 ( 14.439 14.439 -2.019) 20.519 1.513 ( 12.502 12.502 0.380) 17.684 2.543 ( 2.915 2.915 -1.795) 4.497 3.212 ( 1.233 1.233 1.639) 2.393 3.291 ( 2.671 2.671 1.176) 3.957 3.543 ( 13.760 13.760 0.529) 19.467 3.859 ( 6.722 6.722 -0.958) 9.554 4.204 ( 4.638 4.638 0.613) 6.587 4.333 ( 2.349 2.349 -1.697) 3.730 4.484 ( 5.403 5.403 1.031) 7.710 4.866 ( -7.799 -7.799 3.477) 11.564 5.395 ( -6.350 -6.350 -3.984) 9.824 8.635 ( -7.137 -7.137 0.022) 10.093 11.550 ( -10.658 -10.658 0.178) 15.074 12.176 ( -25.742 -25.742 -0.240) 36.405 12.471 ( -26.066 -26.066 1.747) 36.905 13.872 ( 18.256 18.256 -5.686) 26.436 14.636 ( 4.362 4.362 0.924) 6.238 ======================= Grid point 550 (104/112) ======================= q-point: ( 0.31 0.23 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.564 ( 15.818 10.844 -1.601) 19.245 1.793 ( 14.400 7.441 0.100) 16.209 2.558 ( -1.000 1.555 -1.455) 2.353 3.071 ( -10.404 11.337 1.004) 15.420 3.378 ( 6.207 1.083 0.896) 6.364 3.919 ( 19.211 1.150 0.952) 19.268 4.019 ( 8.824 5.421 0.569) 10.372 4.263 ( 1.427 3.826 0.301) 4.095 4.358 ( 0.394 1.966 -1.341) 2.412 4.599 ( 5.441 3.178 1.491) 6.475 4.734 ( -4.963 -7.537 3.095) 9.540 5.253 ( -7.732 -6.112 -4.634) 10.891 8.677 ( 10.433 -22.812 -0.067) 25.085 11.348 ( -9.334 -13.002 0.085) 16.005 11.629 ( -29.766 -30.613 -0.149) 42.699 11.948 ( -25.334 -21.694 0.801) 33.363 14.144 ( 10.025 17.459 -3.981) 20.522 14.683 ( 0.297 7.592 0.445) 7.611 ======================= Grid point 551 (105/112) ======================= q-point: ( 0.38 0.23 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.860 ( 13.437 7.336 -1.191) 15.355 2.043 ( 10.084 4.698 -0.159) 11.126 2.522 ( -1.995 3.123 -0.735) 3.778 2.853 ( -11.131 10.763 0.582) 15.495 3.549 ( 11.021 0.179 0.702) 11.045 4.171 ( 6.458 3.890 3.419) 8.278 4.236 ( 5.876 1.019 3.784) 7.063 4.291 ( 3.840 3.023 -1.608) 5.145 4.332 ( 0.049 -1.183 -2.586) 2.844 4.640 ( -1.161 -7.813 0.950) 7.955 4.736 ( 4.928 2.745 1.073) 5.742 5.099 ( -7.491 -5.683 -4.063) 10.243 9.017 ( 23.224 -32.659 -0.099) 40.075 10.983 ( -35.131 -33.885 0.066) 48.810 11.197 ( -5.440 -14.862 -0.041) 15.826 11.513 ( -17.908 -19.113 0.172) 26.192 14.305 ( 6.918 16.504 -2.817) 18.116 14.650 ( -3.443 10.067 -0.205) 10.642 ======================= Grid point 552 (106/112) ======================= q-point: ( 0.46 0.23 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.078 ( 8.179 4.141 -0.976) 9.220 2.160 ( 0.810 2.704 -0.706) 2.910 2.520 ( 3.007 7.192 0.131) 7.797 2.648 ( -9.072 9.439 0.384) 13.098 3.802 ( 13.843 -0.527 1.763) 13.965 4.070 ( -12.366 -0.534 4.001) 13.009 4.293 ( 3.586 2.799 0.577) 4.585 4.325 ( 0.297 2.279 -0.983) 2.500 4.496 ( 7.850 -0.764 -0.662) 7.915 4.602 ( -3.177 -1.308 -0.047) 3.436 4.846 ( 5.689 -3.413 -0.448) 6.649 4.962 ( -6.271 -5.184 -2.460) 8.500 9.574 ( 32.233 -36.607 0.012) 48.775 10.264 ( -36.468 -36.207 0.115) 51.389 11.148 ( 0.897 -16.271 -0.130) 16.296 11.245 ( -9.088 -17.596 -0.097) 19.805 14.435 ( 6.388 14.782 -1.865) 16.211 14.557 ( -5.693 12.491 -0.993) 13.763 ======================= Grid point 563 (107/112) ======================= q-point: ( 0.31 0.31 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.798 ( 12.278 12.278 -1.312) 17.413 1.969 ( 9.747 9.747 -0.024) 13.784 2.574 ( 0.320 0.320 -1.005) 1.102 3.130 ( -4.579 -4.579 1.345) 6.614 3.417 ( 3.733 3.733 1.630) 5.525 4.056 ( 11.553 11.553 0.459) 16.345 4.151 ( 7.215 7.215 1.632) 10.334 4.333 ( 2.316 2.316 1.362) 3.546 4.386 ( 0.812 0.812 -1.972) 2.282 4.486 ( -8.277 -8.277 2.593) 11.990 4.744 ( 3.628 3.628 1.405) 5.320 5.119 ( -7.188 -7.188 -5.897) 11.752 8.427 ( -2.640 -2.640 0.105) 3.735 11.013 ( -31.928 -31.928 -0.180) 45.153 11.096 ( -11.844 -11.844 0.032) 16.750 11.498 ( -22.558 -22.558 0.640) 31.909 14.405 ( 9.613 9.613 -3.300) 13.990 14.782 ( 2.515 2.515 -0.011) 3.557 ======================= Grid point 564 (108/112) ======================= q-point: ( 0.38 0.31 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.028 ( 10.258 9.240 -1.024) 13.844 2.146 ( 7.208 5.660 -0.195) 9.167 2.585 ( 1.205 3.184 -0.272) 3.415 2.970 ( -9.835 1.176 1.106) 9.966 3.542 ( 8.849 -0.081 1.588) 8.990 4.224 ( -7.507 -3.081 6.152) 10.183 4.288 ( 4.395 4.829 1.713) 6.750 4.316 ( 10.278 3.062 -0.730) 10.749 4.372 ( 1.149 4.090 -1.392) 4.471 4.500 ( 5.134 -4.609 -1.999) 7.183 4.788 ( 0.537 1.896 1.483) 2.466 4.977 ( -6.927 -6.496 -5.746) 11.099 8.553 ( 14.800 -13.860 0.125) 20.277 10.347 ( -35.310 -30.428 -0.063) 46.612 10.897 ( -7.805 -14.869 0.005) 16.793 11.101 ( -16.492 -21.516 0.441) 27.113 14.553 ( 5.916 9.087 -2.663) 11.165 14.791 ( -1.373 4.365 -0.608) 4.616 ======================= Grid point 565 (109/112) ======================= q-point: ( 0.46 0.31 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.185 ( 5.307 6.362 -0.802) 8.324 2.230 ( 0.962 4.328 -0.579) 4.471 2.642 ( 4.908 5.178 0.524) 7.154 2.780 ( -8.744 4.084 0.852) 9.688 3.757 ( 12.295 -3.187 2.019) 12.861 4.005 ( -12.253 -5.274 3.476) 13.785 4.366 ( 2.774 4.041 2.132) 5.345 4.392 ( 0.232 3.753 -0.209) 3.766 4.512 ( 7.587 2.390 -0.452) 7.967 4.581 ( 1.342 -0.740 -2.220) 2.697 4.786 ( 0.667 -2.415 0.036) 2.506 4.852 ( -5.395 -5.707 -3.918) 8.776 8.989 ( 28.318 -21.944 0.126) 35.826 9.634 ( -35.485 -27.073 0.082) 44.633 10.804 ( -1.173 -17.877 0.059) 17.915 10.863 ( -7.389 -20.251 0.213) 21.558 14.656 ( 4.651 7.907 -1.997) 9.388 14.739 ( -3.620 6.207 -1.294) 7.301 ======================= Grid point 577 (110/112) ======================= q-point: ( 0.38 0.38 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.202 ( 7.586 7.586 -0.765) 10.755 2.252 ( 4.509 4.509 -0.071) 6.378 2.654 ( 3.981 3.981 0.371) 5.642 2.929 ( -4.254 -4.254 1.371) 6.170 3.576 ( 4.061 4.061 1.343) 5.898 4.077 ( -9.237 -9.237 3.456) 13.513 4.383 ( 4.000 4.000 3.749) 6.786 4.427 ( 3.540 3.540 -0.151) 5.009 4.451 ( 6.166 6.166 -1.038) 8.782 4.486 ( 3.027 3.027 -2.757) 5.092 4.796 ( -1.510 -1.510 1.159) 2.429 4.852 ( -5.641 -5.641 -5.828) 9.879 8.462 ( 4.322 4.322 0.174) 6.114 9.759 ( -29.354 -29.354 -0.151) 41.513 10.630 ( -11.433 -11.433 0.130) 16.170 10.709 ( -16.646 -16.646 0.646) 23.550 14.688 ( 5.016 5.016 -2.411) 7.492 14.835 ( 0.381 0.381 -1.083) 1.210 ======================= Grid point 578 (111/112) ======================= q-point: ( 0.46 0.38 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.305 ( 2.548 4.785 -0.421) 5.437 2.312 ( 1.471 3.329 -0.221) 3.646 2.741 ( 4.613 5.200 1.060) 7.032 2.835 ( -4.858 2.154 1.367) 5.487 3.704 ( 8.427 -1.564 1.194) 8.653 3.888 ( -9.644 -6.034 2.032) 11.556 4.441 ( 1.939 3.335 2.851) 4.797 4.458 ( 0.351 2.836 0.462) 2.895 4.564 ( 4.677 0.777 -2.345) 5.290 4.590 ( 4.433 3.277 -1.672) 5.761 4.729 ( -2.897 -4.553 -2.291) 5.863 4.764 ( -4.050 -1.950 -1.168) 4.644 8.704 ( 19.263 -7.128 0.075) 20.539 9.184 ( -27.832 -18.796 -0.074) 33.584 10.468 ( -4.293 -15.103 0.346) 15.705 10.480 ( -5.968 -17.054 0.581) 18.077 14.767 ( 3.192 3.739 -2.044) 5.324 14.818 ( -1.877 2.112 -1.583) 3.239 ======================= Grid point 591 (112/112) ======================= q-point: ( 0.46 0.46 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.353 ( 1.008 1.008 -0.000) 1.426 2.358 ( 0.773 0.773 -0.125) 1.101 2.837 ( 3.762 3.762 1.697) 5.584 2.869 ( 0.625 0.625 1.824) 2.027 3.708 ( 2.057 2.057 0.481) 2.948 3.779 ( -4.770 -4.770 0.831) 6.796 4.493 ( 1.793 1.793 1.716) 3.061 4.503 ( 1.204 1.204 -0.474) 1.768 4.576 ( 1.514 1.514 -2.190) 3.063 4.634 ( -3.561 -3.561 -3.229) 5.983 4.673 ( 3.218 3.218 0.111) 4.553 4.730 ( -2.156 -2.156 0.160) 3.054 8.688 ( 4.924 4.924 -0.118) 6.964 8.871 ( -12.874 -12.874 -0.213) 18.208 10.238 ( -6.328 -6.328 0.796) 8.984 10.244 ( -6.531 -6.531 0.665) 9.260 14.818 ( 1.606 1.606 -1.984) 3.015 14.835 ( -0.134 -0.134 -1.823) 1.833 =================== 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 3/21294 10.0 1189.547 1189.547 191.764 -0.000 -0.000 0.000 3/21294 20.0 416.927 416.927 54.066 -0.000 -0.000 0.000 3/21294 30.0 145.727 145.727 19.366 -0.000 -0.000 0.000 3/21294 40.0 73.969 73.969 9.424 -0.000 -0.000 0.000 3/21294 50.0 47.768 47.768 5.889 -0.000 -0.000 0.000 3/21294 60.0 35.238 35.238 4.297 -0.000 -0.000 0.000 3/21294 70.0 28.057 28.057 3.431 -0.000 -0.000 0.000 3/21294 80.0 23.411 23.411 2.890 -0.000 -0.000 0.000 3/21294 90.0 20.147 20.147 2.518 -0.000 -0.000 0.000 3/21294 100.0 17.717 17.717 2.243 -0.000 -0.000 0.000 3/21294 110.0 15.834 15.834 2.030 -0.000 -0.000 0.000 3/21294 120.0 14.328 14.328 1.859 -0.000 -0.000 0.000 3/21294 130.0 13.094 13.094 1.718 -0.000 -0.000 0.000 3/21294 140.0 12.065 12.065 1.599 -0.000 -0.000 0.000 3/21294 150.0 11.193 11.193 1.498 -0.000 -0.000 0.000 3/21294 160.0 10.443 10.443 1.409 -0.000 -0.000 0.000 3/21294 170.0 9.792 9.792 1.331 -0.000 -0.000 0.000 3/21294 180.0 9.220 9.220 1.262 -0.000 -0.000 0.000 3/21294 190.0 8.714 8.714 1.200 -0.000 -0.000 0.000 3/21294 200.0 8.263 8.263 1.144 -0.000 -0.000 0.000 3/21294 210.0 7.857 7.857 1.093 -0.000 -0.000 0.000 3/21294 220.0 7.491 7.491 1.047 -0.000 -0.000 0.000 3/21294 230.0 7.159 7.159 1.005 -0.000 -0.000 0.000 3/21294 240.0 6.855 6.855 0.966 -0.000 -0.000 0.000 3/21294 250.0 6.577 6.577 0.930 -0.000 -0.000 0.000 3/21294 260.0 6.321 6.321 0.896 -0.000 -0.000 0.000 3/21294 270.0 6.084 6.084 0.865 -0.000 -0.000 0.000 3/21294 280.0 5.865 5.865 0.837 -0.000 -0.000 0.000 3/21294 290.0 5.662 5.662 0.809 -0.000 -0.000 0.000 3/21294 300.0 5.472 5.472 0.784 -0.000 -0.000 0.000 3/21294 310.0 5.295 5.295 0.760 -0.000 -0.000 0.000 3/21294 320.0 5.129 5.129 0.738 -0.000 -0.000 0.000 3/21294 330.0 4.974 4.974 0.717 -0.000 -0.000 0.000 3/21294 340.0 4.827 4.827 0.697 -0.000 -0.000 0.000 3/21294 350.0 4.689 4.689 0.678 -0.000 -0.000 0.000 3/21294 360.0 4.559 4.559 0.660 -0.000 -0.000 0.000 3/21294 370.0 4.436 4.436 0.643 -0.000 -0.000 0.000 3/21294 380.0 4.319 4.319 0.627 -0.000 -0.000 0.000 3/21294 390.0 4.209 4.209 0.612 -0.000 -0.000 0.000 3/21294 400.0 4.104 4.104 0.597 -0.000 -0.000 0.000 3/21294 410.0 4.004 4.004 0.583 -0.000 -0.000 0.000 3/21294 420.0 3.909 3.909 0.570 -0.000 -0.000 0.000 3/21294 430.0 3.818 3.818 0.557 -0.000 -0.000 0.000 3/21294 440.0 3.732 3.732 0.545 -0.000 -0.000 0.000 3/21294 450.0 3.649 3.649 0.534 -0.000 -0.000 0.000 3/21294 460.0 3.570 3.570 0.522 -0.000 -0.000 0.000 3/21294 470.0 3.494 3.494 0.512 -0.000 -0.000 0.000 3/21294 480.0 3.422 3.422 0.501 -0.000 -0.000 0.000 3/21294 490.0 3.352 3.352 0.492 -0.000 -0.000 0.000 3/21294 500.0 3.285 3.285 0.482 -0.000 -0.000 0.000 3/21294 510.0 3.221 3.221 0.473 -0.000 -0.000 0.000 3/21294 520.0 3.159 3.159 0.464 -0.000 -0.000 0.000 3/21294 530.0 3.100 3.100 0.456 -0.000 -0.000 0.000 3/21294 540.0 3.043 3.043 0.448 -0.000 -0.000 0.000 3/21294 550.0 2.988 2.988 0.440 -0.000 -0.000 0.000 3/21294 560.0 2.935 2.935 0.432 -0.000 -0.000 0.000 3/21294 570.0 2.883 2.883 0.425 -0.000 -0.000 0.000 3/21294 580.0 2.834 2.834 0.418 -0.000 -0.000 0.000 3/21294 590.0 2.786 2.786 0.411 -0.000 -0.000 0.000 3/21294 600.0 2.740 2.740 0.404 -0.000 -0.000 0.000 3/21294 610.0 2.695 2.695 0.398 -0.000 -0.000 0.000 3/21294 620.0 2.652 2.652 0.391 -0.000 -0.000 0.000 3/21294 630.0 2.610 2.610 0.385 -0.000 -0.000 0.000 3/21294 640.0 2.569 2.569 0.380 -0.000 -0.000 0.000 3/21294 650.0 2.530 2.530 0.374 -0.000 -0.000 0.000 3/21294 660.0 2.492 2.492 0.368 -0.000 -0.000 0.000 3/21294 670.0 2.455 2.455 0.363 -0.000 -0.000 0.000 3/21294 680.0 2.419 2.419 0.358 -0.000 -0.000 0.000 3/21294 690.0 2.384 2.384 0.353 -0.000 -0.000 0.000 3/21294 700.0 2.350 2.350 0.348 -0.000 -0.000 0.000 3/21294 710.0 2.317 2.317 0.343 -0.000 -0.000 0.000 3/21294 720.0 2.285 2.285 0.338 -0.000 -0.000 0.000 3/21294 730.0 2.254 2.254 0.334 -0.000 -0.000 0.000 3/21294 740.0 2.223 2.223 0.329 -0.000 -0.000 0.000 3/21294 750.0 2.194 2.194 0.325 -0.000 -0.000 0.000 3/21294 760.0 2.165 2.165 0.321 -0.000 -0.000 0.000 3/21294 770.0 2.137 2.137 0.317 -0.000 -0.000 0.000 3/21294 780.0 2.110 2.110 0.313 -0.000 -0.000 0.000 3/21294 790.0 2.083 2.083 0.309 -0.000 -0.000 0.000 3/21294 800.0 2.057 2.057 0.305 -0.000 -0.000 0.000 3/21294 810.0 2.032 2.032 0.302 -0.000 -0.000 0.000 3/21294 820.0 2.007 2.007 0.298 -0.000 -0.000 0.000 3/21294 830.0 1.983 1.983 0.294 -0.000 -0.000 0.000 3/21294 840.0 1.959 1.959 0.291 -0.000 -0.000 0.000 3/21294 850.0 1.936 1.936 0.288 -0.000 -0.000 0.000 3/21294 860.0 1.914 1.914 0.284 -0.000 -0.000 0.000 3/21294 870.0 1.892 1.892 0.281 -0.000 -0.000 0.000 3/21294 880.0 1.871 1.871 0.278 -0.000 -0.000 0.000 3/21294 890.0 1.850 1.850 0.275 -0.000 -0.000 0.000 3/21294 900.0 1.829 1.829 0.272 -0.000 -0.000 0.000 3/21294 910.0 1.809 1.809 0.269 -0.000 -0.000 0.000 3/21294 920.0 1.790 1.790 0.266 -0.000 -0.000 0.000 3/21294 930.0 1.770 1.770 0.263 -0.000 -0.000 0.000 3/21294 940.0 1.752 1.752 0.261 -0.000 -0.000 0.000 3/21294 950.0 1.733 1.733 0.258 -0.000 -0.000 0.000 3/21294 960.0 1.715 1.715 0.255 -0.000 -0.000 0.000 3/21294 970.0 1.698 1.698 0.253 -0.000 -0.000 0.000 3/21294 980.0 1.680 1.680 0.250 -0.000 -0.000 0.000 3/21294 990.0 1.663 1.663 0.248 -0.000 -0.000 0.000 3/21294 1000.0 1.647 1.647 0.245 -0.000 -0.000 0.000 3/21294 Thermal conductivity related properties were written into "kappa-m13137.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:14:17]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|