----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 00:18:03]------------------------- 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 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) Number of symmetry operations in supercell: 288 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.322668175000000 2.322668175000000 8.062034575000000 b 2.322668175000000 -2.322668175000000 8.062034575000000 c 2.322668175000000 2.322668175000000 -8.062034575000000 Atomic positions (fractional): *1 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 *2 Ca 0.66486855488733 0.66486855488733 0.00000000000000 40.078 3 Ca 0.33513144511267 0.33513144511267 0.00000000000000 40.078 *4 Ca 0.00000000000000 0.50000000000000 0.50000000000000 40.078 5 Ca 0.50000000000000 0.00000000000000 0.50000000000000 40.078 *6 Sb 0.86054804536925 0.86054804536925 0.00000000000000 121.760 7 Sb 0.13945195463075 0.13945195463075 0.00000000000000 121.760 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.645336349999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.645336349999999 0.000000000000000 c 0.000000000000000 0.000000000000000 16.124069150000000 Atomic positions (fractional): *1 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 1 2 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 1 *3 Ca 0.50000000000000 0.50000000000000 0.16486855488733 40.078 > 2 4 Ca 0.00000000000000 0.00000000000000 0.33513144511267 40.078 > 3 *5 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 > 4 6 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 > 5 7 Ca 0.00000000000000 0.00000000000000 0.66486855488733 40.078 > 2 8 Ca 0.50000000000000 0.50000000000000 0.83513144511267 40.078 > 3 9 Ca 0.00000000000000 0.50000000000000 0.50000000000000 40.078 > 4 10 Ca 0.50000000000000 0.00000000000000 0.50000000000000 40.078 > 5 *11 Sb 0.50000000000000 0.50000000000000 0.36054804536925 121.760 > 6 12 Sb 0.00000000000000 0.00000000000000 0.13945195463075 121.760 > 7 13 Sb 0.00000000000000 0.00000000000000 0.86054804536925 121.760 > 6 14 Sb 0.50000000000000 0.50000000000000 0.63945195463075 121.760 > 7 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.936009049999997 0.000000000000000 0.000000000000000 b 0.000000000000000 13.936009049999997 0.000000000000000 c 0.000000000000000 0.000000000000000 16.124069150000000 Atomic positions (fractional): *1 O 0.16666666666667 0.16666666666667 0.00000000000000 15.999 > 1 2 O 0.50000000000000 0.16666666666667 0.00000000000000 15.999 > 1 3 O 0.83333333333333 0.16666666666667 0.00000000000000 15.999 > 1 4 O 0.16666666666667 0.50000000000000 0.00000000000000 15.999 > 1 5 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 1 6 O 0.83333333333333 0.50000000000000 0.00000000000000 15.999 > 1 7 O 0.16666666666667 0.83333333333333 0.00000000000000 15.999 > 1 8 O 0.50000000000000 0.83333333333333 0.00000000000000 15.999 > 1 9 O 0.83333333333333 0.83333333333333 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 Ca 0.16666666666667 0.16666666666667 0.16486855488733 40.078 > 2 20 Ca 0.50000000000000 0.16666666666667 0.16486855488733 40.078 > 2 21 Ca 0.83333333333333 0.16666666666667 0.16486855488733 40.078 > 2 22 Ca 0.16666666666667 0.50000000000000 0.16486855488733 40.078 > 2 23 Ca 0.50000000000000 0.50000000000000 0.16486855488733 40.078 > 2 24 Ca 0.83333333333333 0.50000000000000 0.16486855488733 40.078 > 2 25 Ca 0.16666666666667 0.83333333333333 0.16486855488733 40.078 > 2 26 Ca 0.50000000000000 0.83333333333333 0.16486855488733 40.078 > 2 27 Ca 0.83333333333333 0.83333333333333 0.16486855488733 40.078 > 2 28 Ca 0.00000000000000 0.00000000000000 0.33513144511267 40.078 > 3 29 Ca 0.33333333333333 0.00000000000000 0.33513144511267 40.078 > 3 30 Ca 0.66666666666667 0.00000000000000 0.33513144511267 40.078 > 3 31 Ca 0.00000000000000 0.33333333333333 0.33513144511267 40.078 > 3 32 Ca 0.33333333333333 0.33333333333333 0.33513144511267 40.078 > 3 33 Ca 0.66666666666667 0.33333333333333 0.33513144511267 40.078 > 3 34 Ca 0.00000000000000 0.66666666666667 0.33513144511267 40.078 > 3 35 Ca 0.33333333333333 0.66666666666667 0.33513144511267 40.078 > 3 36 Ca 0.66666666666667 0.66666666666667 0.33513144511267 40.078 > 3 *37 Ca 0.16666666666667 0.00000000000000 0.00000000000000 40.078 > 4 38 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 > 4 39 Ca 0.83333333333333 0.00000000000000 0.00000000000000 40.078 > 4 40 Ca 0.16666666666667 0.33333333333333 0.00000000000000 40.078 > 4 41 Ca 0.50000000000000 0.33333333333333 0.00000000000000 40.078 > 4 42 Ca 0.83333333333333 0.33333333333333 0.00000000000000 40.078 > 4 43 Ca 0.16666666666667 0.66666666666667 0.00000000000000 40.078 > 4 44 Ca 0.50000000000000 0.66666666666667 0.00000000000000 40.078 > 4 45 Ca 0.83333333333333 0.66666666666667 0.00000000000000 40.078 > 4 46 Ca 0.00000000000000 0.16666666666667 0.00000000000000 40.078 > 5 47 Ca 0.33333333333333 0.16666666666667 0.00000000000000 40.078 > 5 48 Ca 0.66666666666667 0.16666666666667 0.00000000000000 40.078 > 5 49 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 > 5 50 Ca 0.33333333333333 0.50000000000000 0.00000000000000 40.078 > 5 51 Ca 0.66666666666667 0.50000000000000 0.00000000000000 40.078 > 5 52 Ca 0.00000000000000 0.83333333333333 0.00000000000000 40.078 > 5 53 Ca 0.33333333333333 0.83333333333333 0.00000000000000 40.078 > 5 54 Ca 0.66666666666667 0.83333333333333 0.00000000000000 40.078 > 5 55 Ca 0.00000000000000 0.00000000000000 0.66486855488733 40.078 > 2 56 Ca 0.33333333333333 0.00000000000000 0.66486855488733 40.078 > 2 57 Ca 0.66666666666667 0.00000000000000 0.66486855488733 40.078 > 2 58 Ca 0.00000000000000 0.33333333333333 0.66486855488733 40.078 > 2 59 Ca 0.33333333333333 0.33333333333333 0.66486855488733 40.078 > 2 60 Ca 0.66666666666667 0.33333333333333 0.66486855488733 40.078 > 2 61 Ca 0.00000000000000 0.66666666666667 0.66486855488733 40.078 > 2 62 Ca 0.33333333333333 0.66666666666667 0.66486855488733 40.078 > 2 63 Ca 0.66666666666667 0.66666666666667 0.66486855488733 40.078 > 2 64 Ca 0.16666666666667 0.16666666666667 0.83513144511267 40.078 > 3 65 Ca 0.50000000000000 0.16666666666667 0.83513144511267 40.078 > 3 66 Ca 0.83333333333333 0.16666666666667 0.83513144511267 40.078 > 3 67 Ca 0.16666666666667 0.50000000000000 0.83513144511267 40.078 > 3 68 Ca 0.50000000000000 0.50000000000000 0.83513144511267 40.078 > 3 69 Ca 0.83333333333333 0.50000000000000 0.83513144511267 40.078 > 3 70 Ca 0.16666666666667 0.83333333333333 0.83513144511267 40.078 > 3 71 Ca 0.50000000000000 0.83333333333333 0.83513144511267 40.078 > 3 72 Ca 0.83333333333333 0.83333333333333 0.83513144511267 40.078 > 3 73 Ca 0.00000000000000 0.16666666666667 0.50000000000000 40.078 > 4 74 Ca 0.33333333333333 0.16666666666667 0.50000000000000 40.078 > 4 75 Ca 0.66666666666667 0.16666666666667 0.50000000000000 40.078 > 4 76 Ca 0.00000000000000 0.50000000000000 0.50000000000000 40.078 > 4 77 Ca 0.33333333333333 0.50000000000000 0.50000000000000 40.078 > 4 78 Ca 0.66666666666667 0.50000000000000 0.50000000000000 40.078 > 4 79 Ca 0.00000000000000 0.83333333333333 0.50000000000000 40.078 > 4 80 Ca 0.33333333333333 0.83333333333333 0.50000000000000 40.078 > 4 81 Ca 0.66666666666667 0.83333333333333 0.50000000000000 40.078 > 4 82 Ca 0.16666666666667 0.00000000000000 0.50000000000000 40.078 > 5 83 Ca 0.50000000000000 0.00000000000000 0.50000000000000 40.078 > 5 84 Ca 0.83333333333333 0.00000000000000 0.50000000000000 40.078 > 5 85 Ca 0.16666666666667 0.33333333333333 0.50000000000000 40.078 > 5 86 Ca 0.50000000000000 0.33333333333333 0.50000000000000 40.078 > 5 87 Ca 0.83333333333333 0.33333333333333 0.50000000000000 40.078 > 5 88 Ca 0.16666666666667 0.66666666666667 0.50000000000000 40.078 > 5 89 Ca 0.50000000000000 0.66666666666667 0.50000000000000 40.078 > 5 90 Ca 0.83333333333333 0.66666666666667 0.50000000000000 40.078 > 5 *91 Sb 0.16666666666667 0.16666666666667 0.36054804536925 121.760 > 6 92 Sb 0.50000000000000 0.16666666666667 0.36054804536925 121.760 > 6 93 Sb 0.83333333333333 0.16666666666667 0.36054804536925 121.760 > 6 94 Sb 0.16666666666667 0.50000000000000 0.36054804536925 121.760 > 6 95 Sb 0.50000000000000 0.50000000000000 0.36054804536925 121.760 > 6 96 Sb 0.83333333333333 0.50000000000000 0.36054804536925 121.760 > 6 97 Sb 0.16666666666667 0.83333333333333 0.36054804536925 121.760 > 6 98 Sb 0.50000000000000 0.83333333333333 0.36054804536925 121.760 > 6 99 Sb 0.83333333333333 0.83333333333333 0.36054804536925 121.760 > 6 100 Sb 0.00000000000000 0.00000000000000 0.13945195463075 121.760 > 7 101 Sb 0.33333333333333 0.00000000000000 0.13945195463075 121.760 > 7 102 Sb 0.66666666666667 0.00000000000000 0.13945195463075 121.760 > 7 103 Sb 0.00000000000000 0.33333333333333 0.13945195463075 121.760 > 7 104 Sb 0.33333333333333 0.33333333333333 0.13945195463075 121.760 > 7 105 Sb 0.66666666666667 0.33333333333333 0.13945195463075 121.760 > 7 106 Sb 0.00000000000000 0.66666666666667 0.13945195463075 121.760 > 7 107 Sb 0.33333333333333 0.66666666666667 0.13945195463075 121.760 > 7 108 Sb 0.66666666666667 0.66666666666667 0.13945195463075 121.760 > 7 109 Sb 0.00000000000000 0.00000000000000 0.86054804536925 121.760 > 6 110 Sb 0.33333333333333 0.00000000000000 0.86054804536925 121.760 > 6 111 Sb 0.66666666666667 0.00000000000000 0.86054804536925 121.760 > 6 112 Sb 0.00000000000000 0.33333333333333 0.86054804536925 121.760 > 6 113 Sb 0.33333333333333 0.33333333333333 0.86054804536925 121.760 > 6 114 Sb 0.66666666666667 0.33333333333333 0.86054804536925 121.760 > 6 115 Sb 0.00000000000000 0.66666666666667 0.86054804536925 121.760 > 6 116 Sb 0.33333333333333 0.66666666666667 0.86054804536925 121.760 > 6 117 Sb 0.66666666666667 0.66666666666667 0.86054804536925 121.760 > 6 118 Sb 0.16666666666667 0.16666666666667 0.63945195463075 121.760 > 7 119 Sb 0.50000000000000 0.16666666666667 0.63945195463075 121.760 > 7 120 Sb 0.83333333333333 0.16666666666667 0.63945195463075 121.760 > 7 121 Sb 0.16666666666667 0.50000000000000 0.63945195463075 121.760 > 7 122 Sb 0.50000000000000 0.50000000000000 0.63945195463075 121.760 > 7 123 Sb 0.83333333333333 0.50000000000000 0.63945195463075 121.760 > 7 124 Sb 0.16666666666667 0.83333333333333 0.63945195463075 121.760 > 7 125 Sb 0.50000000000000 0.83333333333333 0.63945195463075 121.760 > 7 126 Sb 0.83333333333333 0.83333333333333 0.63945195463075 121.760 > 7 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 13.7445085 0.0000000 0.0000000 0.0000000 13.7445085 0.0000000 0.0000000 0.0000000 8.4547579 -------------------------- Born effective charges -------------------------- 1 O -3.3068775 0.0000000 0.0000000 0.0000000 -3.3068775 0.0000000 0.0000000 0.0000000 -2.8353094 2 Ca 2.9601132 0.0000000 0.0000000 0.0000000 2.9601132 0.0000000 0.0000000 0.0000000 2.1829048 3 Ca 2.9601132 0.0000000 0.0000000 0.0000000 2.9601132 0.0000000 0.0000000 0.0000000 2.1829048 4 Ca 3.2216846 0.0000000 0.0000000 0.0000000 2.1738930 0.0000000 0.0000000 0.0000000 2.1676793 5 Ca 2.1738930 0.0000000 0.0000000 0.0000000 3.2216846 0.0000000 0.0000000 0.0000000 2.1676793 6 Sb -4.0044632 0.0000000 0.0000000 0.0000000 -4.0044632 0.0000000 0.0000000 0.0000000 -2.9329295 7 Sb -4.0044632 0.0000000 0.0000000 0.0000000 -4.0044632 0.0000000 0.0000000 0.0000000 -2.9329295 ---------------------------------------------------------------------------- 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: 378/378 Permutation basis: 5061/5061 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 352 Number of blocks in projector: 358 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 144 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 92 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 80 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 34 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (352, 343), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (34, 34), data: True |-- (80, 80), data: True |-- (92, 88), data: True |-- (144, 139), data: True ----- Solver_atoms: 1 -- 126 / 126 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 80 / 80 - Time: 0.261 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.268 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 378/378 Permutation basis: 5061/5061 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 352 Number of blocks in projector: 358 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 144 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 92 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 80 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 34 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (352, 343), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (34, 34), data: True |-- (80, 80), data: True |-- (92, 88), data: True |-- (144, 139), 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 00:18:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:18:09]------------------------- 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 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.322668175000000 2.322668175000000 8.062034575000000 b 2.322668175000000 -2.322668175000000 8.062034575000000 c 2.322668175000000 2.322668175000000 -8.062034575000000 Atomic positions (fractional): 1 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 2 Ca 0.66486855488733 0.66486855488733 0.00000000000000 40.078 3 Ca 0.33513144511267 0.33513144511267 0.00000000000000 40.078 4 Ca 0.00000000000000 0.50000000000000 0.50000000000000 40.078 5 Ca 0.50000000000000 0.00000000000000 0.50000000000000 40.078 6 Sb 0.86054804536925 0.86054804536925 0.00000000000000 121.760 7 Sb 0.13945195463075 0.13945195463075 0.00000000000000 121.760 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.936009049999997 0.000000000000000 0.000000000000000 b 0.000000000000000 13.936009049999997 0.000000000000000 c 0.000000000000000 0.000000000000000 16.124069150000000 Atomic positions (fractional): 1 O 0.16666666666667 0.16666666666667 0.00000000000000 15.999 > 1 2 O 0.50000000000000 0.16666666666667 0.00000000000000 15.999 > 1 3 O 0.83333333333333 0.16666666666667 0.00000000000000 15.999 > 1 4 O 0.16666666666667 0.50000000000000 0.00000000000000 15.999 > 1 5 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 1 6 O 0.83333333333333 0.50000000000000 0.00000000000000 15.999 > 1 7 O 0.16666666666667 0.83333333333333 0.00000000000000 15.999 > 1 8 O 0.50000000000000 0.83333333333333 0.00000000000000 15.999 > 1 9 O 0.83333333333333 0.83333333333333 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 Ca 0.16666666666667 0.16666666666667 0.16486855488733 40.078 > 19 20 Ca 0.50000000000000 0.16666666666667 0.16486855488733 40.078 > 19 21 Ca 0.83333333333333 0.16666666666667 0.16486855488733 40.078 > 19 22 Ca 0.16666666666667 0.50000000000000 0.16486855488733 40.078 > 19 23 Ca 0.50000000000000 0.50000000000000 0.16486855488733 40.078 > 19 24 Ca 0.83333333333333 0.50000000000000 0.16486855488733 40.078 > 19 25 Ca 0.16666666666667 0.83333333333333 0.16486855488733 40.078 > 19 26 Ca 0.50000000000000 0.83333333333333 0.16486855488733 40.078 > 19 27 Ca 0.83333333333333 0.83333333333333 0.16486855488733 40.078 > 19 28 Ca 0.00000000000000 0.00000000000000 0.33513144511267 40.078 > 28 29 Ca 0.33333333333333 0.00000000000000 0.33513144511267 40.078 > 28 30 Ca 0.66666666666667 0.00000000000000 0.33513144511267 40.078 > 28 31 Ca 0.00000000000000 0.33333333333333 0.33513144511267 40.078 > 28 32 Ca 0.33333333333333 0.33333333333333 0.33513144511267 40.078 > 28 33 Ca 0.66666666666667 0.33333333333333 0.33513144511267 40.078 > 28 34 Ca 0.00000000000000 0.66666666666667 0.33513144511267 40.078 > 28 35 Ca 0.33333333333333 0.66666666666667 0.33513144511267 40.078 > 28 36 Ca 0.66666666666667 0.66666666666667 0.33513144511267 40.078 > 28 37 Ca 0.16666666666667 0.00000000000000 0.00000000000000 40.078 > 37 38 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 > 37 39 Ca 0.83333333333333 0.00000000000000 0.00000000000000 40.078 > 37 40 Ca 0.16666666666667 0.33333333333333 0.00000000000000 40.078 > 37 41 Ca 0.50000000000000 0.33333333333333 0.00000000000000 40.078 > 37 42 Ca 0.83333333333333 0.33333333333333 0.00000000000000 40.078 > 37 43 Ca 0.16666666666667 0.66666666666667 0.00000000000000 40.078 > 37 44 Ca 0.50000000000000 0.66666666666667 0.00000000000000 40.078 > 37 45 Ca 0.83333333333333 0.66666666666667 0.00000000000000 40.078 > 37 46 Ca 0.00000000000000 0.16666666666667 0.00000000000000 40.078 > 46 47 Ca 0.33333333333333 0.16666666666667 0.00000000000000 40.078 > 46 48 Ca 0.66666666666667 0.16666666666667 0.00000000000000 40.078 > 46 49 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 > 46 50 Ca 0.33333333333333 0.50000000000000 0.00000000000000 40.078 > 46 51 Ca 0.66666666666667 0.50000000000000 0.00000000000000 40.078 > 46 52 Ca 0.00000000000000 0.83333333333333 0.00000000000000 40.078 > 46 53 Ca 0.33333333333333 0.83333333333333 0.00000000000000 40.078 > 46 54 Ca 0.66666666666667 0.83333333333333 0.00000000000000 40.078 > 46 55 Ca 0.00000000000000 0.00000000000000 0.66486855488733 40.078 > 19 56 Ca 0.33333333333333 0.00000000000000 0.66486855488733 40.078 > 19 57 Ca 0.66666666666667 0.00000000000000 0.66486855488733 40.078 > 19 58 Ca 0.00000000000000 0.33333333333333 0.66486855488733 40.078 > 19 59 Ca 0.33333333333333 0.33333333333333 0.66486855488733 40.078 > 19 60 Ca 0.66666666666667 0.33333333333333 0.66486855488733 40.078 > 19 61 Ca 0.00000000000000 0.66666666666667 0.66486855488733 40.078 > 19 62 Ca 0.33333333333333 0.66666666666667 0.66486855488733 40.078 > 19 63 Ca 0.66666666666667 0.66666666666667 0.66486855488733 40.078 > 19 64 Ca 0.16666666666667 0.16666666666667 0.83513144511267 40.078 > 28 65 Ca 0.50000000000000 0.16666666666667 0.83513144511267 40.078 > 28 66 Ca 0.83333333333333 0.16666666666667 0.83513144511267 40.078 > 28 67 Ca 0.16666666666667 0.50000000000000 0.83513144511267 40.078 > 28 68 Ca 0.50000000000000 0.50000000000000 0.83513144511267 40.078 > 28 69 Ca 0.83333333333333 0.50000000000000 0.83513144511267 40.078 > 28 70 Ca 0.16666666666667 0.83333333333333 0.83513144511267 40.078 > 28 71 Ca 0.50000000000000 0.83333333333333 0.83513144511267 40.078 > 28 72 Ca 0.83333333333333 0.83333333333333 0.83513144511267 40.078 > 28 73 Ca 0.00000000000000 0.16666666666667 0.50000000000000 40.078 > 37 74 Ca 0.33333333333333 0.16666666666667 0.50000000000000 40.078 > 37 75 Ca 0.66666666666667 0.16666666666667 0.50000000000000 40.078 > 37 76 Ca 0.00000000000000 0.50000000000000 0.50000000000000 40.078 > 37 77 Ca 0.33333333333333 0.50000000000000 0.50000000000000 40.078 > 37 78 Ca 0.66666666666667 0.50000000000000 0.50000000000000 40.078 > 37 79 Ca 0.00000000000000 0.83333333333333 0.50000000000000 40.078 > 37 80 Ca 0.33333333333333 0.83333333333333 0.50000000000000 40.078 > 37 81 Ca 0.66666666666667 0.83333333333333 0.50000000000000 40.078 > 37 82 Ca 0.16666666666667 0.00000000000000 0.50000000000000 40.078 > 46 83 Ca 0.50000000000000 0.00000000000000 0.50000000000000 40.078 > 46 84 Ca 0.83333333333333 0.00000000000000 0.50000000000000 40.078 > 46 85 Ca 0.16666666666667 0.33333333333333 0.50000000000000 40.078 > 46 86 Ca 0.50000000000000 0.33333333333333 0.50000000000000 40.078 > 46 87 Ca 0.83333333333333 0.33333333333333 0.50000000000000 40.078 > 46 88 Ca 0.16666666666667 0.66666666666667 0.50000000000000 40.078 > 46 89 Ca 0.50000000000000 0.66666666666667 0.50000000000000 40.078 > 46 90 Ca 0.83333333333333 0.66666666666667 0.50000000000000 40.078 > 46 91 Sb 0.16666666666667 0.16666666666667 0.36054804536925 121.760 > 91 92 Sb 0.50000000000000 0.16666666666667 0.36054804536925 121.760 > 91 93 Sb 0.83333333333333 0.16666666666667 0.36054804536925 121.760 > 91 94 Sb 0.16666666666667 0.50000000000000 0.36054804536925 121.760 > 91 95 Sb 0.50000000000000 0.50000000000000 0.36054804536925 121.760 > 91 96 Sb 0.83333333333333 0.50000000000000 0.36054804536925 121.760 > 91 97 Sb 0.16666666666667 0.83333333333333 0.36054804536925 121.760 > 91 98 Sb 0.50000000000000 0.83333333333333 0.36054804536925 121.760 > 91 99 Sb 0.83333333333333 0.83333333333333 0.36054804536925 121.760 > 91 100 Sb 0.00000000000000 0.00000000000000 0.13945195463075 121.760 > 100 101 Sb 0.33333333333333 0.00000000000000 0.13945195463075 121.760 > 100 102 Sb 0.66666666666667 0.00000000000000 0.13945195463075 121.760 > 100 103 Sb 0.00000000000000 0.33333333333333 0.13945195463075 121.760 > 100 104 Sb 0.33333333333333 0.33333333333333 0.13945195463075 121.760 > 100 105 Sb 0.66666666666667 0.33333333333333 0.13945195463075 121.760 > 100 106 Sb 0.00000000000000 0.66666666666667 0.13945195463075 121.760 > 100 107 Sb 0.33333333333333 0.66666666666667 0.13945195463075 121.760 > 100 108 Sb 0.66666666666667 0.66666666666667 0.13945195463075 121.760 > 100 109 Sb 0.00000000000000 0.00000000000000 0.86054804536925 121.760 > 91 110 Sb 0.33333333333333 0.00000000000000 0.86054804536925 121.760 > 91 111 Sb 0.66666666666667 0.00000000000000 0.86054804536925 121.760 > 91 112 Sb 0.00000000000000 0.33333333333333 0.86054804536925 121.760 > 91 113 Sb 0.33333333333333 0.33333333333333 0.86054804536925 121.760 > 91 114 Sb 0.66666666666667 0.33333333333333 0.86054804536925 121.760 > 91 115 Sb 0.00000000000000 0.66666666666667 0.86054804536925 121.760 > 91 116 Sb 0.33333333333333 0.66666666666667 0.86054804536925 121.760 > 91 117 Sb 0.66666666666667 0.66666666666667 0.86054804536925 121.760 > 91 118 Sb 0.16666666666667 0.16666666666667 0.63945195463075 121.760 > 100 119 Sb 0.50000000000000 0.16666666666667 0.63945195463075 121.760 > 100 120 Sb 0.83333333333333 0.16666666666667 0.63945195463075 121.760 > 100 121 Sb 0.16666666666667 0.50000000000000 0.63945195463075 121.760 > 100 122 Sb 0.50000000000000 0.50000000000000 0.63945195463075 121.760 > 100 123 Sb 0.83333333333333 0.50000000000000 0.63945195463075 121.760 > 100 124 Sb 0.16666666666667 0.83333333333333 0.63945195463075 121.760 > 100 125 Sb 0.50000000000000 0.83333333333333 0.63945195463075 121.760 > 100 126 Sb 0.83333333333333 0.83333333333333 0.63945195463075 121.760 > 100 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 13.7445085 0.0000000 0.0000000 0.0000000 13.7445085 0.0000000 0.0000000 0.0000000 8.4547579 -------------------------- Born effective charges -------------------------- 1 O -3.3068775 0.0000000 0.0000000 0.0000000 -3.3068775 0.0000000 0.0000000 0.0000000 -2.8353094 2 Ca 2.9601132 0.0000000 0.0000000 0.0000000 2.9601132 0.0000000 0.0000000 0.0000000 2.1829048 3 Ca 2.9601132 0.0000000 0.0000000 0.0000000 2.9601132 0.0000000 0.0000000 0.0000000 2.1829048 4 Ca 3.2216846 0.0000000 0.0000000 0.0000000 2.1738930 0.0000000 0.0000000 0.0000000 2.1676793 5 Ca 2.1738930 0.0000000 0.0000000 0.0000000 3.2216846 0.0000000 0.0000000 0.0000000 2.1676793 6 Sb -4.0044632 0.0000000 0.0000000 0.0000000 -4.0044632 0.0000000 0.0000000 0.0000000 -2.9329295 7 Sb -4.0044632 0.0000000 0.0000000 0.0000000 -4.0044632 0.0000000 0.0000000 0.0000000 -2.9329295 ---------------------------------------------------------------------------- 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[ 19, 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 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 91, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:18:16]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:18:16]------------------------- 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 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.322668175000000 2.322668175000000 8.062034575000000 b 2.322668175000000 -2.322668175000000 8.062034575000000 c 2.322668175000000 2.322668175000000 -8.062034575000000 Atomic positions (fractional): 1 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 2 Ca 0.66486855488733 0.66486855488733 0.00000000000000 40.078 3 Ca 0.33513144511267 0.33513144511267 0.00000000000000 40.078 4 Ca 0.00000000000000 0.50000000000000 0.50000000000000 40.078 5 Ca 0.50000000000000 0.00000000000000 0.50000000000000 40.078 6 Sb 0.86054804536925 0.86054804536925 0.00000000000000 121.760 7 Sb 0.13945195463075 0.13945195463075 0.00000000000000 121.760 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.936009049999997 0.000000000000000 0.000000000000000 b 0.000000000000000 13.936009049999997 0.000000000000000 c 0.000000000000000 0.000000000000000 16.124069150000000 Atomic positions (fractional): 1 O 0.16666666666667 0.16666666666667 0.00000000000000 15.999 > 1 2 O 0.50000000000000 0.16666666666667 0.00000000000000 15.999 > 1 3 O 0.83333333333333 0.16666666666667 0.00000000000000 15.999 > 1 4 O 0.16666666666667 0.50000000000000 0.00000000000000 15.999 > 1 5 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 1 6 O 0.83333333333333 0.50000000000000 0.00000000000000 15.999 > 1 7 O 0.16666666666667 0.83333333333333 0.00000000000000 15.999 > 1 8 O 0.50000000000000 0.83333333333333 0.00000000000000 15.999 > 1 9 O 0.83333333333333 0.83333333333333 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 Ca 0.16666666666667 0.16666666666667 0.16486855488733 40.078 > 19 20 Ca 0.50000000000000 0.16666666666667 0.16486855488733 40.078 > 19 21 Ca 0.83333333333333 0.16666666666667 0.16486855488733 40.078 > 19 22 Ca 0.16666666666667 0.50000000000000 0.16486855488733 40.078 > 19 23 Ca 0.50000000000000 0.50000000000000 0.16486855488733 40.078 > 19 24 Ca 0.83333333333333 0.50000000000000 0.16486855488733 40.078 > 19 25 Ca 0.16666666666667 0.83333333333333 0.16486855488733 40.078 > 19 26 Ca 0.50000000000000 0.83333333333333 0.16486855488733 40.078 > 19 27 Ca 0.83333333333333 0.83333333333333 0.16486855488733 40.078 > 19 28 Ca 0.00000000000000 0.00000000000000 0.33513144511267 40.078 > 28 29 Ca 0.33333333333333 0.00000000000000 0.33513144511267 40.078 > 28 30 Ca 0.66666666666667 0.00000000000000 0.33513144511267 40.078 > 28 31 Ca 0.00000000000000 0.33333333333333 0.33513144511267 40.078 > 28 32 Ca 0.33333333333333 0.33333333333333 0.33513144511267 40.078 > 28 33 Ca 0.66666666666667 0.33333333333333 0.33513144511267 40.078 > 28 34 Ca 0.00000000000000 0.66666666666667 0.33513144511267 40.078 > 28 35 Ca 0.33333333333333 0.66666666666667 0.33513144511267 40.078 > 28 36 Ca 0.66666666666667 0.66666666666667 0.33513144511267 40.078 > 28 37 Ca 0.16666666666667 0.00000000000000 0.00000000000000 40.078 > 37 38 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 > 37 39 Ca 0.83333333333333 0.00000000000000 0.00000000000000 40.078 > 37 40 Ca 0.16666666666667 0.33333333333333 0.00000000000000 40.078 > 37 41 Ca 0.50000000000000 0.33333333333333 0.00000000000000 40.078 > 37 42 Ca 0.83333333333333 0.33333333333333 0.00000000000000 40.078 > 37 43 Ca 0.16666666666667 0.66666666666667 0.00000000000000 40.078 > 37 44 Ca 0.50000000000000 0.66666666666667 0.00000000000000 40.078 > 37 45 Ca 0.83333333333333 0.66666666666667 0.00000000000000 40.078 > 37 46 Ca 0.00000000000000 0.16666666666667 0.00000000000000 40.078 > 46 47 Ca 0.33333333333333 0.16666666666667 0.00000000000000 40.078 > 46 48 Ca 0.66666666666667 0.16666666666667 0.00000000000000 40.078 > 46 49 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 > 46 50 Ca 0.33333333333333 0.50000000000000 0.00000000000000 40.078 > 46 51 Ca 0.66666666666667 0.50000000000000 0.00000000000000 40.078 > 46 52 Ca 0.00000000000000 0.83333333333333 0.00000000000000 40.078 > 46 53 Ca 0.33333333333333 0.83333333333333 0.00000000000000 40.078 > 46 54 Ca 0.66666666666667 0.83333333333333 0.00000000000000 40.078 > 46 55 Ca 0.00000000000000 0.00000000000000 0.66486855488733 40.078 > 19 56 Ca 0.33333333333333 0.00000000000000 0.66486855488733 40.078 > 19 57 Ca 0.66666666666667 0.00000000000000 0.66486855488733 40.078 > 19 58 Ca 0.00000000000000 0.33333333333333 0.66486855488733 40.078 > 19 59 Ca 0.33333333333333 0.33333333333333 0.66486855488733 40.078 > 19 60 Ca 0.66666666666667 0.33333333333333 0.66486855488733 40.078 > 19 61 Ca 0.00000000000000 0.66666666666667 0.66486855488733 40.078 > 19 62 Ca 0.33333333333333 0.66666666666667 0.66486855488733 40.078 > 19 63 Ca 0.66666666666667 0.66666666666667 0.66486855488733 40.078 > 19 64 Ca 0.16666666666667 0.16666666666667 0.83513144511267 40.078 > 28 65 Ca 0.50000000000000 0.16666666666667 0.83513144511267 40.078 > 28 66 Ca 0.83333333333333 0.16666666666667 0.83513144511267 40.078 > 28 67 Ca 0.16666666666667 0.50000000000000 0.83513144511267 40.078 > 28 68 Ca 0.50000000000000 0.50000000000000 0.83513144511267 40.078 > 28 69 Ca 0.83333333333333 0.50000000000000 0.83513144511267 40.078 > 28 70 Ca 0.16666666666667 0.83333333333333 0.83513144511267 40.078 > 28 71 Ca 0.50000000000000 0.83333333333333 0.83513144511267 40.078 > 28 72 Ca 0.83333333333333 0.83333333333333 0.83513144511267 40.078 > 28 73 Ca 0.00000000000000 0.16666666666667 0.50000000000000 40.078 > 37 74 Ca 0.33333333333333 0.16666666666667 0.50000000000000 40.078 > 37 75 Ca 0.66666666666667 0.16666666666667 0.50000000000000 40.078 > 37 76 Ca 0.00000000000000 0.50000000000000 0.50000000000000 40.078 > 37 77 Ca 0.33333333333333 0.50000000000000 0.50000000000000 40.078 > 37 78 Ca 0.66666666666667 0.50000000000000 0.50000000000000 40.078 > 37 79 Ca 0.00000000000000 0.83333333333333 0.50000000000000 40.078 > 37 80 Ca 0.33333333333333 0.83333333333333 0.50000000000000 40.078 > 37 81 Ca 0.66666666666667 0.83333333333333 0.50000000000000 40.078 > 37 82 Ca 0.16666666666667 0.00000000000000 0.50000000000000 40.078 > 46 83 Ca 0.50000000000000 0.00000000000000 0.50000000000000 40.078 > 46 84 Ca 0.83333333333333 0.00000000000000 0.50000000000000 40.078 > 46 85 Ca 0.16666666666667 0.33333333333333 0.50000000000000 40.078 > 46 86 Ca 0.50000000000000 0.33333333333333 0.50000000000000 40.078 > 46 87 Ca 0.83333333333333 0.33333333333333 0.50000000000000 40.078 > 46 88 Ca 0.16666666666667 0.66666666666667 0.50000000000000 40.078 > 46 89 Ca 0.50000000000000 0.66666666666667 0.50000000000000 40.078 > 46 90 Ca 0.83333333333333 0.66666666666667 0.50000000000000 40.078 > 46 91 Sb 0.16666666666667 0.16666666666667 0.36054804536925 121.760 > 91 92 Sb 0.50000000000000 0.16666666666667 0.36054804536925 121.760 > 91 93 Sb 0.83333333333333 0.16666666666667 0.36054804536925 121.760 > 91 94 Sb 0.16666666666667 0.50000000000000 0.36054804536925 121.760 > 91 95 Sb 0.50000000000000 0.50000000000000 0.36054804536925 121.760 > 91 96 Sb 0.83333333333333 0.50000000000000 0.36054804536925 121.760 > 91 97 Sb 0.16666666666667 0.83333333333333 0.36054804536925 121.760 > 91 98 Sb 0.50000000000000 0.83333333333333 0.36054804536925 121.760 > 91 99 Sb 0.83333333333333 0.83333333333333 0.36054804536925 121.760 > 91 100 Sb 0.00000000000000 0.00000000000000 0.13945195463075 121.760 > 100 101 Sb 0.33333333333333 0.00000000000000 0.13945195463075 121.760 > 100 102 Sb 0.66666666666667 0.00000000000000 0.13945195463075 121.760 > 100 103 Sb 0.00000000000000 0.33333333333333 0.13945195463075 121.760 > 100 104 Sb 0.33333333333333 0.33333333333333 0.13945195463075 121.760 > 100 105 Sb 0.66666666666667 0.33333333333333 0.13945195463075 121.760 > 100 106 Sb 0.00000000000000 0.66666666666667 0.13945195463075 121.760 > 100 107 Sb 0.33333333333333 0.66666666666667 0.13945195463075 121.760 > 100 108 Sb 0.66666666666667 0.66666666666667 0.13945195463075 121.760 > 100 109 Sb 0.00000000000000 0.00000000000000 0.86054804536925 121.760 > 91 110 Sb 0.33333333333333 0.00000000000000 0.86054804536925 121.760 > 91 111 Sb 0.66666666666667 0.00000000000000 0.86054804536925 121.760 > 91 112 Sb 0.00000000000000 0.33333333333333 0.86054804536925 121.760 > 91 113 Sb 0.33333333333333 0.33333333333333 0.86054804536925 121.760 > 91 114 Sb 0.66666666666667 0.33333333333333 0.86054804536925 121.760 > 91 115 Sb 0.00000000000000 0.66666666666667 0.86054804536925 121.760 > 91 116 Sb 0.33333333333333 0.66666666666667 0.86054804536925 121.760 > 91 117 Sb 0.66666666666667 0.66666666666667 0.86054804536925 121.760 > 91 118 Sb 0.16666666666667 0.16666666666667 0.63945195463075 121.760 > 100 119 Sb 0.50000000000000 0.16666666666667 0.63945195463075 121.760 > 100 120 Sb 0.83333333333333 0.16666666666667 0.63945195463075 121.760 > 100 121 Sb 0.16666666666667 0.50000000000000 0.63945195463075 121.760 > 100 122 Sb 0.50000000000000 0.50000000000000 0.63945195463075 121.760 > 100 123 Sb 0.83333333333333 0.50000000000000 0.63945195463075 121.760 > 100 124 Sb 0.16666666666667 0.83333333333333 0.63945195463075 121.760 > 100 125 Sb 0.50000000000000 0.83333333333333 0.63945195463075 121.760 > 100 126 Sb 0.83333333333333 0.83333333333333 0.63945195463075 121.760 > 100 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 13.7445085 0.0000000 0.0000000 0.0000000 13.7445085 0.0000000 0.0000000 0.0000000 8.4547579 -------------------------- Born effective charges -------------------------- 1 O -3.3068775 0.0000000 0.0000000 0.0000000 -3.3068775 0.0000000 0.0000000 0.0000000 -2.8353094 2 Ca 2.9601132 0.0000000 0.0000000 0.0000000 2.9601132 0.0000000 0.0000000 0.0000000 2.1829048 3 Ca 2.9601132 0.0000000 0.0000000 0.0000000 2.9601132 0.0000000 0.0000000 0.0000000 2.1829048 4 Ca 3.2216846 0.0000000 0.0000000 0.0000000 2.1738930 0.0000000 0.0000000 0.0000000 2.1676793 5 Ca 2.1738930 0.0000000 0.0000000 0.0000000 3.2216846 0.0000000 0.0000000 0.0000000 2.1676793 6 Sb -4.0044632 0.0000000 0.0000000 0.0000000 -4.0044632 0.0000000 0.0000000 0.0000000 -2.9329295 7 Sb -4.0044632 0.0000000 0.0000000 0.0000000 -4.0044632 0.0000000 0.0000000 0.0000000 -2.9329295 ---------------------------------------------------------------------------- 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 ... Generalized regular grid: [ 1 11 66 ] Grid generation matrix: [ 0 11 11 ] [ 11 0 11 ] [ 3 3 0 ] 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: 0.74, Number of G-points: 311, Lambda: 0.27 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/84) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 84 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 2.287 ( 0.000 0.000 0.000) 0.000 2.387 ( 0.000 0.000 0.000) 0.000 2.387 ( 0.000 0.000 0.000) 0.000 3.624 ( 0.000 0.000 0.000) 0.000 3.624 ( 0.000 0.000 0.000) 0.000 3.673 ( 0.000 0.000 0.000) 0.000 4.228 ( 0.000 0.000 0.000) 0.000 4.228 ( 0.000 0.000 0.000) 0.000 4.306 ( 0.000 0.000 0.000) 0.000 4.306 ( 0.000 0.000 0.000) 0.000 4.666 ( 0.000 0.000 0.000) 0.000 4.720 ( 0.000 0.000 0.000) 0.000 5.086 ( 0.000 0.000 0.000) 0.000 7.303 ( 0.000 0.000 0.000) 0.000 7.303 ( 0.000 0.000 0.000) 0.000 8.842 ( 0.000 0.000 0.000) 0.000 10.048 ( 0.000 0.000 0.000) 0.000 10.048 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/84) ======================= q-point: ( 0.00 0.00 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.730 ( 18.217 18.217 0.000) 25.763 0.805 ( 19.681 19.681 0.000) 27.833 1.401 ( 32.785 32.785 0.000) 46.365 1.726 ( -14.728 -14.728 0.000) 20.829 2.454 ( 3.163 3.163 0.000) 4.473 2.922 ( 13.808 13.808 0.000) 19.527 3.590 ( -3.887 -3.887 0.000) 5.497 3.733 ( 4.974 4.974 0.000) 7.034 4.062 ( -5.823 -5.823 0.000) 8.235 4.189 ( -2.172 -2.172 0.000) 3.072 4.278 ( -1.462 -1.462 0.000) 2.067 4.345 ( 1.437 1.437 0.000) 2.033 4.768 ( 2.736 2.736 0.000) 3.869 4.861 ( -1.248 -1.248 0.000) 1.765 4.900 ( 9.017 9.017 0.000) 12.752 5.303 ( 11.692 11.692 0.000) 16.536 7.197 ( -5.929 -5.929 0.000) 8.384 7.751 ( 8.286 8.286 0.000) 11.718 8.648 ( -9.631 -9.631 0.000) 13.620 10.210 ( 8.052 8.052 0.000) 11.388 11.130 ( 10.654 10.654 0.000) 15.067 ======================= Grid point 2 (3/84) ======================= q-point: ( 0.00 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.280 ( 0.968 0.968 0.000) 1.368 1.462 ( 13.006 13.006 0.000) 18.393 1.514 ( 16.295 16.295 0.000) 23.045 2.475 ( 21.348 21.348 0.000) 30.190 2.605 ( 4.186 4.186 0.000) 5.920 3.367 ( 8.085 8.085 0.000) 11.434 3.403 ( -5.310 -5.310 0.000) 7.509 3.851 ( -4.838 -4.838 0.000) 6.841 3.940 ( 4.501 4.501 0.000) 6.365 4.044 ( -5.166 -5.166 0.000) 7.306 4.191 ( -2.859 -2.859 0.000) 4.043 4.337 ( -1.962 -1.962 0.000) 2.775 4.807 ( -1.386 -1.386 0.000) 1.960 4.955 ( 6.831 6.831 0.000) 9.660 5.255 ( 8.396 8.396 0.000) 11.874 6.006 ( 22.936 22.936 0.000) 32.436 6.813 ( -13.520 -13.520 0.000) 19.120 8.131 ( -16.053 -16.053 0.000) 22.702 8.176 ( 12.830 12.830 0.000) 18.144 10.630 ( 12.545 12.545 0.000) 17.741 11.584 ( 10.814 10.814 0.000) 15.294 ======================= Grid point 3 (4/84) ======================= q-point: ( 0.00 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.579 ( 14.626 14.626 0.000) 20.685 2.046 ( 14.241 14.241 0.000) 20.140 2.067 ( 11.863 11.863 0.000) 16.777 2.756 ( 3.284 3.284 0.000) 4.645 3.036 ( 6.845 6.845 0.000) 9.680 3.192 ( -5.111 -5.111 0.000) 7.228 3.491 ( -2.787 -2.787 0.000) 3.942 3.680 ( -3.993 -3.993 0.000) 5.647 3.836 ( -4.039 -4.039 0.000) 5.711 3.967 ( -4.082 -4.082 0.000) 5.772 4.104 ( -1.264 -1.264 0.000) 1.787 4.229 ( -2.655 -2.655 0.000) 3.755 4.754 ( -1.567 -1.567 0.000) 2.217 5.266 ( 8.181 8.181 0.000) 11.570 5.524 ( 5.131 5.131 0.000) 7.257 6.200 ( -16.557 -16.557 0.000) 23.416 6.931 ( 21.988 21.988 0.000) 31.095 7.453 ( -17.748 -17.748 0.000) 25.100 8.737 ( 15.945 15.945 0.000) 22.549 11.131 ( 12.514 12.514 0.000) 17.698 11.897 ( 4.859 4.859 0.000) 6.872 ======================= Grid point 4 (5/84) ======================= q-point: ( 0.00 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.195 ( 14.102 14.102 0.000) 19.943 2.440 ( 7.269 7.269 0.000) 10.281 2.561 ( 12.025 12.025 0.000) 17.006 2.855 ( 1.789 1.789 0.000) 2.530 2.972 ( -4.645 -4.645 0.000) 6.569 3.093 ( -3.579 -3.579 0.000) 5.062 3.208 ( -8.920 -8.920 0.000) 12.615 3.537 ( -3.197 -3.197 0.000) 4.521 3.702 ( -8.940 -8.940 0.000) 12.644 3.736 ( -2.431 -2.431 0.000) 3.438 4.007 ( -3.272 -3.272 0.000) 4.627 4.182 ( 0.205 0.205 0.000) 0.290 4.662 ( -3.143 -3.143 0.000) 4.445 5.531 ( 4.759 4.759 0.000) 6.730 5.623 ( -11.803 -11.803 0.000) 16.692 5.658 ( 1.941 1.941 0.000) 2.746 6.820 ( -13.448 -13.448 0.000) 19.019 7.600 ( 11.747 11.747 0.000) 16.613 9.413 ( 17.604 17.604 0.000) 24.896 11.579 ( 9.949 9.949 0.000) 14.070 11.977 ( -0.338 -0.338 0.000) 0.479 ======================= Grid point 5 (6/84) ======================= q-point: ( 0.00 0.00 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.577 ( 5.673 5.673 0.000) 8.023 2.640 ( 2.831 2.831 0.000) 4.004 2.761 ( -3.716 -3.716 0.000) 5.256 2.838 ( -1.813 -1.813 0.000) 2.564 2.898 ( 0.494 0.494 0.000) 0.699 2.930 ( -3.109 -3.109 0.000) 4.396 3.138 ( 6.784 6.784 0.000) 9.594 3.365 ( -6.074 -6.074 0.000) 8.590 3.444 ( -1.312 -1.312 0.000) 1.856 3.599 ( -4.176 -4.176 0.000) 5.905 3.910 ( -1.311 -1.311 0.000) 1.853 4.209 ( 0.727 0.727 0.000) 1.028 4.540 ( -2.304 -2.304 0.000) 3.259 5.313 ( -3.981 -3.981 0.000) 5.629 5.620 ( 0.299 0.299 0.000) 0.422 5.698 ( 0.348 0.348 0.000) 0.492 6.471 ( -4.134 -4.134 0.000) 5.847 7.883 ( 3.298 3.298 0.000) 4.664 9.969 ( 8.622 8.622 0.000) 12.193 11.864 ( 4.000 4.000 0.000) 5.658 11.922 ( -1.530 -1.530 0.000) 2.163 ======================= Grid point 11 (7/84) ======================= q-point: ( 0.35 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.194 ( 0.000 2.722 -0.293) 2.738 2.126 ( 0.000 20.914 5.984) 21.754 2.222 ( 0.000 17.963 2.069) 18.081 2.629 ( 0.000 4.020 -1.251) 4.210 3.095 ( 0.000 18.275 4.085) 18.727 3.165 ( -0.000 -7.363 -3.309) 8.073 3.554 ( 0.000 -2.821 -10.870) 11.230 3.587 ( -0.000 -3.410 2.105) 4.007 3.634 ( -0.000 1.098 4.207) 4.348 4.041 ( -0.000 -3.037 -2.060) 3.670 4.416 ( -0.000 3.832 11.867) 12.470 4.724 ( -0.000 -1.735 6.159) 6.399 4.926 ( 0.000 2.561 -13.214) 13.459 5.277 ( 0.000 20.788 -0.427) 20.792 5.995 ( 0.000 16.772 4.191) 17.288 6.126 ( 0.000 14.807 6.164) 16.039 6.613 ( -0.000 -16.703 0.192) 16.704 7.601 ( -0.000 -23.793 -4.684) 24.250 8.187 ( 0.000 10.081 -1.005) 10.131 10.246 ( 0.000 2.500 -0.036) 2.501 12.424 ( 0.000 16.075 -5.985) 17.153 ======================= Grid point 12 (8/84) ======================= q-point: ( 0.35 -0.02 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.387 ( 12.195 3.390 0.659) 12.674 2.490 ( 0.884 12.608 0.554) 12.651 2.522 ( 2.078 10.562 1.333) 10.847 2.715 ( 2.964 1.704 -0.912) 3.539 2.976 ( -0.838 -9.323 -2.513) 9.692 3.267 ( -5.831 3.480 0.947) 6.856 3.435 ( -1.226 -5.289 5.589) 7.791 3.638 ( 7.865 -0.288 1.940) 8.106 3.701 ( -0.374 4.158 -10.887) 11.660 3.875 ( -9.979 -1.912 -0.787) 10.191 4.477 ( -2.423 1.785 18.253) 18.500 4.759 ( 7.111 -1.579 -1.795) 7.502 4.901 ( -6.352 1.475 -9.426) 11.462 5.349 ( -21.095 8.465 -1.172) 22.760 6.196 ( -4.586 -4.058 -0.454) 6.141 6.440 ( -2.505 20.094 6.752) 21.346 6.585 ( 20.697 2.554 0.642) 20.864 7.078 ( -5.421 -22.569 -5.191) 23.784 8.379 ( 6.375 3.250 -0.249) 7.160 10.487 ( 19.231 1.301 0.054) 19.275 12.548 ( -6.771 3.719 -1.925) 7.962 ======================= Grid point 13 (9/84) ======================= q-point: (-0.65 -0.02 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.704 ( 18.383 -3.946 0.171) 18.803 2.582 ( 3.421 -7.823 -3.055) 9.069 2.638 ( 2.070 -3.931 -6.074) 7.525 2.745 ( 2.151 -3.600 0.968) 4.304 2.956 ( 0.633 8.537 -0.104) 8.561 3.157 ( -6.448 0.364 0.602) 6.486 3.316 ( -0.508 -3.717 8.944) 9.699 3.620 ( -9.729 -1.343 1.855) 9.995 3.705 ( -1.075 0.604 -5.612) 5.746 3.869 ( 4.958 6.139 -5.840) 9.817 4.365 ( -13.613 0.403 9.453) 16.578 4.621 ( -11.691 -3.937 3.566) 12.841 4.929 ( 1.567 0.210 -6.646) 6.832 5.101 ( -3.276 0.574 -3.246) 4.647 6.018 ( -12.756 5.046 -0.017) 13.718 6.404 ( -13.619 -14.898 -3.735) 20.528 6.817 ( -4.084 15.009 3.685) 15.986 7.049 ( 20.450 -4.182 1.064) 20.900 8.637 ( 21.020 -3.484 0.427) 21.311 10.943 ( 24.930 -1.507 -0.232) 24.977 12.351 ( -9.244 -5.997 0.918) 11.057 ======================= Grid point 14 (10/84) ======================= q-point: (-0.65 -0.02 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.900 ( 17.368 -12.169 0.256) 21.209 2.458 ( 5.418 -9.943 -6.419) 13.016 2.552 ( 4.189 -8.277 -10.244) 13.820 2.715 ( 2.756 -4.601 4.396) 6.935 3.035 ( -3.562 1.395 0.157) 3.828 3.150 ( -0.524 5.104 -1.050) 5.237 3.307 ( 1.470 1.560 10.335) 10.555 3.445 ( -7.255 0.747 4.493) 8.566 3.708 ( -0.442 1.444 -8.100) 8.240 4.012 ( -16.103 1.967 -0.844) 16.245 4.120 ( 4.827 9.022 -1.025) 10.283 4.389 ( -8.205 -3.490 7.707) 11.786 4.816 ( -8.924 3.444 -12.037) 15.375 5.331 ( 14.854 4.955 1.057) 15.694 5.820 ( -11.207 -17.197 -2.554) 20.685 5.906 ( -15.806 12.379 -0.015) 20.077 6.988 ( -11.772 16.593 3.124) 20.583 7.238 ( 17.889 -13.770 1.992) 22.663 8.966 ( 24.140 -12.655 1.045) 27.276 11.322 ( 19.411 -6.329 -0.711) 20.429 12.046 ( -4.027 -8.346 0.003) 9.267 ======================= Grid point 19 (11/84) ======================= q-point: ( 0.35 -0.02 -0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.227 ( -0.490 3.169 -3.447) 4.708 1.760 ( -18.197 4.297 11.826) 22.123 1.855 ( -21.980 4.086 7.114) 23.462 2.570 ( -5.042 3.240 -2.571) 6.522 2.719 ( -23.519 6.978 5.930) 25.239 3.220 ( -1.666 0.062 -7.466) 7.650 3.550 ( -0.170 0.214 -3.501) 3.511 3.644 ( 5.489 -0.324 -3.467) 6.500 3.787 ( 4.229 7.322 6.209) 10.490 3.982 ( 2.585 -8.281 -4.172) 9.626 4.369 ( -3.422 -3.223 9.672) 10.754 4.694 ( -9.626 -2.838 -3.448) 10.612 4.787 ( -2.093 -2.465 -1.805) 3.704 4.946 ( -4.247 2.577 0.886) 5.046 5.611 ( -19.301 -2.493 7.515) 20.862 5.998 ( -15.935 15.561 2.360) 22.397 6.825 ( 11.544 -9.114 0.046) 14.708 7.960 ( 14.848 -3.189 -3.429) 15.569 8.100 ( -1.980 5.920 -1.195) 6.356 10.376 ( -3.539 17.639 -0.146) 17.991 11.952 ( -24.995 -4.555 -6.328) 26.183 ======================= Grid point 20 (12/84) ======================= q-point: ( 0.35 -0.02 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.241 ( -3.301 3.301 -3.521) 5.847 1.608 ( -15.116 15.116 8.358) 22.953 1.668 ( -9.051 9.051 17.921) 22.023 2.536 ( -18.990 18.990 5.535) 27.421 2.566 ( -4.221 4.221 -3.696) 7.021 3.184 ( -4.314 4.314 -8.068) 10.115 3.558 ( 0.994 -0.994 4.248) 4.474 3.747 ( 3.833 -3.833 -5.997) 8.084 3.850 ( 4.878 -4.878 -11.249) 13.196 4.030 ( -4.064 4.064 4.566) 7.340 4.223 ( 3.043 -3.043 3.000) 5.246 4.463 ( -1.229 1.229 -0.497) 1.808 4.760 ( -0.004 0.004 6.677) 6.677 5.118 ( -4.077 4.077 9.373) 11.004 5.240 ( -8.153 8.153 -1.357) 11.610 6.018 ( -21.226 21.226 1.357) 30.049 6.806 ( 13.493 -13.493 -0.621) 19.092 8.078 ( 0.480 -0.480 -3.674) 3.736 8.187 ( 4.102 -4.102 -0.189) 5.804 10.616 ( -12.615 12.615 -1.287) 17.887 11.537 ( -12.379 12.379 -4.072) 17.974 ======================= Grid point 22 (13/84) ======================= q-point: (-0.30 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.202 ( -0.000 3.458 5.112) 6.172 1.721 ( -0.000 -18.537 -14.043) 23.256 1.811 ( -0.000 -23.529 -4.373) 23.932 2.537 ( -0.000 -5.012 2.023) 5.405 2.643 ( -0.000 -27.702 -7.906) 28.808 3.220 ( -0.000 -3.264 8.593) 9.192 3.550 ( -0.000 0.884 5.531) 5.601 3.643 ( 0.000 2.037 -2.529) 3.248 3.708 ( 0.000 5.809 -3.118) 6.593 4.100 ( -0.000 2.802 2.877) 4.016 4.346 ( 0.000 -2.911 -8.446) 8.933 4.733 ( 0.000 -1.165 -3.669) 3.850 4.869 ( -0.000 -3.353 12.498) 12.940 4.887 ( -0.000 -18.418 0.269) 18.420 5.625 ( -0.000 -18.882 -7.915) 20.474 5.854 ( -0.000 -14.073 -6.422) 15.469 6.910 ( 0.000 13.401 -0.234) 13.403 7.921 ( -0.000 -6.339 4.418) 7.727 8.113 ( 0.000 18.233 -0.288) 18.235 10.187 ( -0.000 -3.333 -0.076) 3.334 12.003 ( -0.000 -26.249 7.969) 27.432 ======================= Grid point 23 (14/84) ======================= q-point: (-0.30 -0.03 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.177 ( 3.969 -8.867 -0.571) 9.732 1.386 ( 6.916 -22.977 -8.964) 25.615 1.598 ( -1.224 3.752 -14.994) 15.504 2.189 ( 14.623 -28.541 -11.545) 34.084 2.487 ( 3.705 -4.192 3.199) 6.444 3.091 ( 3.976 -10.033 7.720) 13.269 3.589 ( -1.683 3.278 -3.338) 4.972 3.744 ( 4.333 3.691 3.064) 6.465 3.872 ( 4.372 5.470 1.898) 7.255 4.021 ( -7.845 1.238 5.522) 9.673 4.311 ( -3.996 -2.098 -4.110) 6.104 4.486 ( -2.512 -10.248 3.755) 11.199 4.728 ( 3.197 -4.694 -1.032) 5.773 4.919 ( 10.090 0.579 0.055) 10.107 5.256 ( -3.116 -16.779 -6.439) 18.241 5.686 ( 10.433 -13.988 -7.372) 18.944 7.037 ( -9.147 9.743 0.290) 13.367 7.862 ( 11.915 -9.566 4.779) 16.010 8.432 ( -10.657 20.276 -3.696) 23.202 10.306 ( 16.161 -3.732 0.512) 16.594 11.422 ( 0.589 -27.583 7.912) 28.701 ======================= Grid point 26 (15/84) ======================= q-point: (-0.30 -0.03 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.289 ( 5.342 9.472 -0.431) 10.883 2.144 ( 19.811 2.116 -5.245) 20.602 2.251 ( 17.714 2.551 -3.544) 18.244 2.659 ( 3.962 2.823 1.748) 5.170 3.095 ( 13.220 -0.258 -3.374) 13.646 3.156 ( -6.185 -0.614 2.910) 6.862 3.534 ( -4.879 -1.298 4.763) 6.941 3.604 ( 3.454 0.754 6.513) 7.410 3.701 ( -3.964 6.368 -7.019) 10.273 3.926 ( -2.965 -9.312 2.551) 10.101 4.432 ( 2.835 -1.942 -15.423) 15.802 4.777 ( 0.065 4.859 2.135) 5.307 4.852 ( 3.545 -6.096 7.150) 10.042 5.120 ( 12.527 -11.739 -0.328) 17.171 6.006 ( 20.730 -2.476 -7.311) 22.120 6.235 ( 6.311 9.001 -0.341) 10.998 6.620 ( -7.474 2.395 -0.541) 7.867 7.531 ( -23.349 -7.096 4.326) 24.784 8.259 ( 8.354 8.626 1.377) 12.087 10.442 ( 3.046 18.366 -0.062) 18.617 12.357 ( 15.639 -6.455 4.881) 17.608 ======================= Grid point 27 (16/84) ======================= q-point: (-0.30 -0.03 0.48) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.696 ( 4.578 18.285 -0.842) 18.868 2.526 ( 13.088 2.791 -0.567) 13.395 2.572 ( 9.238 2.775 -1.725) 9.798 2.779 ( 1.263 3.082 1.794) 3.783 2.956 ( -7.806 -1.144 0.893) 7.940 3.159 ( -0.563 -4.985 -0.288) 5.025 3.403 ( -4.849 -2.100 -3.748) 6.478 3.651 ( -1.613 -11.511 1.164) 11.682 3.688 ( 1.541 -0.903 7.452) 7.663 3.798 ( 0.104 7.435 -1.408) 7.568 4.338 ( 2.296 -13.112 -11.665) 17.700 4.674 ( -1.492 -10.877 -1.758) 11.119 4.899 ( 3.664 -6.024 7.814) 10.525 5.080 ( 1.005 2.793 0.126) 2.971 6.019 ( -5.152 -12.989 0.131) 13.974 6.299 ( 18.573 -10.325 -5.443) 21.936 6.912 ( -16.786 -5.054 4.658) 18.138 7.062 ( 2.153 19.337 -0.095) 19.457 8.646 ( 2.502 20.808 0.314) 20.960 10.938 ( 1.973 24.700 -0.232) 24.780 12.372 ( 3.933 -10.457 0.952) 11.213 ======================= Grid point 28 (17/84) ======================= q-point: ( 0.70 -0.03 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.066 ( -4.370 17.825 -0.318) 18.355 2.648 ( -8.253 2.979 3.949) 9.622 2.682 ( -3.659 2.220 4.722) 6.373 2.774 ( 0.007 0.713 -1.872) 2.003 2.961 ( 5.188 -0.769 1.338) 5.413 3.048 ( 2.449 -3.916 -2.587) 5.294 3.306 ( -0.671 -0.632 -5.614) 5.689 3.427 ( 0.375 -8.475 -0.604) 8.504 3.676 ( 1.480 -2.428 6.038) 6.674 3.963 ( 3.886 0.902 0.914) 4.093 4.008 ( 1.382 -16.413 -1.998) 16.592 4.442 ( -2.198 -8.535 -10.802) 13.941 4.759 ( 2.771 -10.670 12.274) 16.497 5.273 ( 1.139 12.242 -1.080) 12.343 5.732 ( 4.803 -15.165 0.071) 15.907 6.104 ( -9.317 -15.873 1.492) 18.466 6.705 ( 9.292 -6.502 -2.026) 11.520 7.435 ( -5.671 17.680 -0.807) 18.585 9.135 ( -4.453 27.810 -0.201) 28.165 11.400 ( -1.741 20.614 0.414) 20.692 12.166 ( -3.310 -9.142 -0.018) 9.723 ======================= Grid point 29 (18/84) ======================= q-point: ( 0.70 -0.03 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.201 ( -12.687 12.687 -0.773) 17.959 2.561 ( -5.215 5.215 4.970) 8.894 2.647 ( -5.190 5.190 7.032) 10.165 2.772 ( -3.254 3.254 -3.944) 6.060 2.947 ( 5.321 -5.321 -1.359) 7.647 3.116 ( 3.440 -3.440 2.280) 5.373 3.319 ( 0.510 -0.510 -4.003) 4.068 3.343 ( 2.753 -2.753 -3.867) 5.488 3.692 ( 1.729 -1.729 5.755) 6.253 3.740 ( 10.676 -10.676 0.369) 15.102 4.159 ( 4.453 -4.453 -11.397) 13.021 4.247 ( 1.943 -1.943 6.159) 6.745 4.672 ( 5.587 -5.587 7.495) 10.891 5.578 ( -1.321 1.321 -2.100) 2.811 5.631 ( 10.885 -10.885 -0.229) 15.395 5.651 ( -2.545 2.545 2.873) 4.606 6.751 ( 11.459 -11.459 -2.118) 16.343 7.548 ( -12.724 12.724 -1.611) 18.067 9.395 ( -18.413 18.413 -0.496) 26.045 11.611 ( -9.843 9.843 0.918) 13.950 12.003 ( 0.329 -0.329 0.763) 0.894 ======================= Grid point 33 (19/84) ======================= q-point: ( 0.05 -0.05 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.524 ( 0.000 27.050 0.000) 27.050 0.630 ( 0.000 31.632 0.000) 31.632 0.982 ( 0.000 48.212 0.000) 48.212 1.904 ( -0.000 -21.476 -0.000) 21.476 2.410 ( 0.000 2.277 0.000) 2.277 2.766 ( 0.000 21.136 0.000) 21.136 3.630 ( -0.000 -4.163 -0.000) 4.163 3.631 ( 0.000 0.556 0.000) 0.556 4.124 ( -0.000 -8.224 -0.000) 8.224 4.217 ( -0.000 -1.094 -0.000) 1.094 4.268 ( -0.000 -2.448 -0.000) 2.448 4.372 ( 0.000 6.826 0.000) 6.826 4.709 ( 0.000 0.087 0.000) 0.087 4.831 ( 0.000 13.187 0.000) 13.187 4.921 ( 0.000 2.651 0.000) 2.651 5.186 ( 0.000 9.941 0.000) 9.941 7.260 ( -0.000 -4.498 -0.000) 4.498 7.634 ( 0.000 5.448 0.000) 5.448 8.744 ( -0.000 -9.808 -0.000) 9.808 10.067 ( 0.000 1.929 0.000) 1.929 11.086 ( 0.000 18.516 0.000) 18.516 ======================= Grid point 34 (20/84) ======================= q-point: ( 0.05 -0.05 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.147 ( 8.641 22.488 0.000) 24.091 1.279 ( 6.871 26.232 0.000) 27.117 1.439 ( -5.544 -12.101 -0.000) 13.310 2.066 ( 18.587 33.040 0.000) 37.910 2.521 ( 4.123 3.789 -0.000) 5.599 3.220 ( 6.062 15.094 0.000) 16.266 3.489 ( -3.259 -6.159 -0.000) 6.968 3.763 ( 10.662 -1.306 -0.000) 10.742 3.929 ( -2.901 -7.179 -0.000) 7.743 4.137 ( -4.127 -3.168 0.000) 5.203 4.213 ( -0.391 -3.307 -0.000) 3.330 4.473 ( -8.318 9.978 0.000) 12.990 4.793 ( 7.974 0.537 -0.000) 7.992 4.898 ( -6.777 3.986 0.000) 7.863 5.161 ( 2.238 16.254 0.000) 16.408 5.609 ( 15.751 18.469 0.000) 24.274 7.040 ( -8.733 -9.832 -0.000) 13.150 7.921 ( 12.088 9.064 -0.000) 15.109 8.383 ( -9.166 -16.875 -0.000) 19.203 10.312 ( 16.885 3.542 -0.000) 17.253 11.516 ( -2.090 25.615 0.000) 25.700 ======================= Grid point 35 (21/84) ======================= q-point: ( 0.05 -0.05 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.341 ( 8.792 6.740 -0.000) 11.078 1.801 ( 10.509 19.496 0.000) 22.149 1.875 ( 7.415 19.604 0.000) 20.959 2.683 ( 4.178 3.770 -0.000) 5.627 2.853 ( 10.866 16.403 0.000) 19.676 3.287 ( -4.332 -6.487 -0.000) 7.801 3.496 ( 1.353 3.721 0.000) 3.959 3.756 ( -3.357 -3.969 -0.000) 5.199 3.905 ( 9.993 -6.036 -0.000) 11.674 3.940 ( -6.302 -5.297 0.000) 8.232 4.113 ( -3.551 -3.152 0.000) 4.748 4.432 ( -13.333 8.323 0.000) 15.718 4.841 ( -7.189 4.215 0.000) 8.333 5.032 ( 13.213 1.518 -0.000) 13.300 5.501 ( -0.550 15.897 0.000) 15.907 6.385 ( 15.571 5.161 -0.000) 16.404 6.602 ( -6.640 1.905 0.000) 6.907 7.776 ( -14.745 -19.765 -0.000) 24.659 8.402 ( 17.420 10.027 -0.000) 20.100 10.787 ( 21.424 5.026 -0.000) 22.006 11.901 ( -4.711 18.706 0.000) 19.291 ======================= Grid point 36 (22/84) ======================= q-point: ( 0.05 -0.05 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.865 ( 18.353 13.275 -0.000) 22.650 2.321 ( 4.848 13.624 0.000) 14.461 2.344 ( 9.671 15.763 0.000) 18.493 2.816 ( 2.490 2.946 0.000) 3.858 3.053 ( -3.325 -5.457 -0.000) 6.390 3.132 ( -0.791 -1.008 -0.000) 1.281 3.384 ( -7.487 -7.089 0.000) 10.311 3.599 ( -4.164 -4.752 -0.000) 6.319 3.792 ( -3.105 -0.430 0.000) 3.135 3.882 ( -5.760 -3.787 0.000) 6.894 3.984 ( 1.931 -5.155 -0.000) 5.505 4.302 ( -11.334 4.124 0.000) 12.061 4.767 ( -7.635 2.513 0.000) 8.038 5.308 ( 13.722 -1.542 -0.000) 13.808 5.742 ( -5.987 14.775 0.000) 15.942 5.904 ( -16.086 -12.699 0.000) 20.495 7.100 ( -14.675 -17.806 -0.000) 23.074 7.290 ( 19.510 13.845 -0.000) 23.923 9.001 ( 23.177 10.637 -0.000) 25.501 11.298 ( 18.781 5.880 -0.000) 19.680 12.046 ( -6.891 8.340 0.000) 10.819 ======================= Grid point 37 (23/84) ======================= q-point: ( 0.05 -0.05 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.379 ( 13.940 4.223 -0.000) 14.566 2.599 ( 1.410 8.578 0.000) 8.693 2.764 ( 4.608 5.373 0.000) 7.079 2.879 ( -2.177 -4.714 -0.000) 5.192 2.882 ( 1.435 1.788 0.000) 2.293 2.995 ( -3.606 -6.024 -0.000) 7.021 3.121 ( -6.210 2.511 0.000) 6.698 3.457 ( -0.374 -4.974 -0.000) 4.989 3.577 ( -14.457 -3.227 0.000) 14.813 3.705 ( -5.820 -0.433 0.000) 5.836 3.934 ( -0.230 -2.630 -0.000) 2.640 4.223 ( -2.784 2.344 0.000) 3.639 4.638 ( -7.716 0.415 0.000) 7.727 5.464 ( -11.149 -4.152 0.000) 11.897 5.495 ( 10.197 -2.624 -0.000) 10.529 5.810 ( -9.862 7.052 0.000) 12.124 6.600 ( -8.305 -7.934 0.000) 11.486 7.743 ( 10.940 2.850 -0.000) 11.306 9.652 ( 22.649 6.265 -0.000) 23.500 11.707 ( 12.205 3.687 -0.000) 12.750 11.999 ( -6.393 1.534 0.000) 6.575 ======================= Grid point 38 (24/84) ======================= q-point: ( 0.05 0.95 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.570 ( 6.831 -6.831 -0.000) 9.661 2.697 ( 0.433 -0.433 -0.000) 0.613 2.704 ( -3.379 3.379 0.000) 4.778 2.818 ( 0.155 -0.155 -0.000) 0.219 2.869 ( 2.715 -2.715 -0.000) 3.839 2.961 ( -4.631 4.631 0.000) 6.550 3.232 ( -0.881 0.881 0.000) 1.246 3.368 ( -6.396 6.396 0.000) 9.045 3.400 ( 2.878 -2.878 -0.000) 4.070 3.596 ( -4.840 4.840 0.000) 6.844 3.902 ( -0.338 0.338 0.000) 0.478 4.234 ( -1.580 1.580 0.000) 2.235 4.547 ( -3.158 3.158 0.000) 4.467 5.314 ( -4.055 4.055 0.000) 5.735 5.614 ( 0.776 -0.776 -0.000) 1.098 5.704 ( -0.226 0.226 0.000) 0.319 6.462 ( -3.110 3.110 0.000) 4.398 7.872 ( 4.374 -4.374 -0.000) 6.186 9.967 ( 8.853 -8.853 -0.000) 12.520 11.875 ( 3.161 -3.161 -0.000) 4.470 11.929 ( -2.364 2.364 0.000) 3.343 ======================= Grid point 45 (25/84) ======================= q-point: ( 0.39 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.260 ( 0.000 2.589 0.480) 2.633 2.483 ( 0.000 7.744 0.581) 7.766 2.501 ( 0.000 16.233 0.968) 16.262 2.683 ( 0.000 1.205 -0.451) 1.286 2.985 ( -0.000 -9.730 -3.128) 10.220 3.349 ( 0.000 7.358 1.425) 7.495 3.450 ( -0.000 -6.116 6.767) 9.121 3.531 ( -0.000 -1.452 0.934) 1.727 3.705 ( 0.000 4.258 -11.393) 12.163 3.990 ( -0.000 -1.949 -0.828) 2.118 4.484 ( -0.000 2.960 14.702) 14.997 4.676 ( -0.000 -2.983 5.070) 5.883 4.970 ( 0.000 1.848 -13.665) 13.790 5.656 ( 0.000 15.404 -0.284) 15.407 6.187 ( 0.000 4.270 -0.781) 4.341 6.289 ( -0.000 -13.943 0.171) 13.944 6.508 ( 0.000 22.702 8.617) 24.283 7.134 ( -0.000 -23.627 -5.878) 24.348 8.336 ( 0.000 4.139 -0.083) 4.139 10.280 ( 0.000 0.892 -0.030) 0.893 12.617 ( 0.000 3.512 -2.340) 4.220 ======================= Grid point 46 (26/84) ======================= q-point: (-0.61 -0.06 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.388 ( 12.665 -3.581 0.565) 13.173 2.523 ( 2.430 -6.651 -1.303) 7.200 2.611 ( 0.613 -6.280 -8.149) 10.306 2.699 ( 2.282 -3.804 0.151) 4.439 2.945 ( 0.387 8.823 1.226) 8.916 3.288 ( -6.617 -1.284 -0.910) 6.802 3.325 ( -0.425 -5.679 11.521) 12.852 3.634 ( 5.069 -0.186 -1.284) 5.232 3.789 ( -0.198 4.212 -8.938) 9.883 3.864 ( -8.147 1.161 -2.027) 8.475 4.505 ( -2.975 1.088 17.638) 17.920 4.719 ( 8.658 -2.439 -1.920) 9.197 4.901 ( -8.737 -1.955 -7.473) 11.662 5.376 ( -18.833 -5.464 -3.683) 19.953 6.189 ( -4.324 3.610 0.250) 5.638 6.558 ( 14.630 -5.990 -3.528) 16.197 6.626 ( 0.480 -13.801 -3.491) 14.243 6.943 ( -3.647 22.109 6.977) 23.469 8.369 ( 6.319 -4.408 0.651) 7.732 10.488 ( 19.403 -1.202 -0.049) 19.440 12.504 ( -5.878 -7.940 1.860) 10.053 ======================= Grid point 47 (27/84) ======================= q-point: (-0.61 -0.06 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.552 ( 17.319 -10.834 0.709) 20.441 2.359 ( 4.416 -13.158 -7.017) 15.552 2.474 ( 3.974 -10.901 -11.449) 16.301 2.660 ( 2.782 -5.160 3.654) 6.908 3.096 ( -2.806 -2.157 -1.410) 3.810 3.149 ( 0.463 2.924 0.587) 3.018 3.274 ( 1.748 0.029 12.783) 12.902 3.598 ( -6.950 -0.785 2.540) 7.441 3.724 ( -2.417 1.428 -3.763) 4.695 4.010 ( 5.721 7.585 -7.999) 12.419 4.341 ( -15.399 -3.075 1.242) 15.752 4.533 ( -7.844 -4.651 10.445) 13.866 4.939 ( 4.737 1.426 -8.315) 9.675 5.104 ( 0.388 0.158 -3.556) 3.580 6.029 ( -9.442 -19.828 -4.955) 22.514 6.193 ( -11.304 10.910 0.446) 15.716 6.844 ( 17.787 -12.849 0.189) 21.943 7.242 ( -11.175 22.173 4.828) 25.295 8.511 ( 20.616 -9.130 1.709) 22.612 10.883 ( 24.176 -4.426 -0.321) 24.580 12.146 ( -5.699 -14.572 2.246) 15.807 ======================= Grid point 48 (28/84) ======================= q-point: (-0.61 -0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.618 ( 15.772 -15.772 0.482) 22.310 2.265 ( 9.741 -9.741 -7.581) 15.724 2.392 ( 7.511 -7.511 -15.395) 18.704 2.629 ( 4.045 -4.045 5.533) 7.958 3.013 ( 3.232 -3.232 0.100) 4.571 3.191 ( 0.645 -0.645 0.263) 0.950 3.355 ( -1.308 1.308 14.138) 14.258 3.475 ( -3.914 3.914 4.044) 6.855 3.730 ( -0.911 0.911 -8.099) 8.201 4.085 ( -6.009 6.009 -0.818) 8.538 4.272 ( 0.766 -0.766 -5.842) 5.942 4.321 ( -2.970 2.970 8.992) 9.925 4.903 ( -5.403 5.403 -12.145) 14.349 5.449 ( 4.681 -4.681 2.412) 7.046 5.481 ( 5.584 -5.584 -4.887) 9.286 6.193 ( -16.061 16.061 0.199) 22.715 6.873 ( 20.538 -20.538 1.270) 29.073 7.353 ( -18.050 18.050 3.540) 25.771 8.659 ( 17.995 -17.995 2.373) 25.559 11.131 ( 14.012 -14.012 0.004) 19.816 11.882 ( 6.957 -6.957 0.392) 9.846 ======================= Grid point 53 (29/84) ======================= q-point: ( 0.39 -0.06 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.355 ( -8.532 10.199 -0.197) 13.299 1.898 ( -15.203 9.697 9.335) 20.306 1.961 ( -18.329 6.830 8.622) 21.376 2.647 ( -4.145 4.148 -3.296) 6.726 2.881 ( -15.164 8.720 2.307) 17.644 3.216 ( 1.518 -0.696 -4.163) 4.486 3.565 ( -1.761 1.287 0.429) 2.223 3.629 ( 6.783 -1.201 -6.881) 9.737 3.781 ( 3.169 -8.155 -6.986) 11.196 4.001 ( 5.895 9.513 6.060) 12.727 4.214 ( -2.022 -9.716 4.006) 10.702 4.571 ( -8.322 -9.877 4.421) 13.651 4.745 ( 0.865 -2.186 1.167) 2.624 5.103 ( 1.636 12.929 3.118) 13.400 5.540 ( -18.151 -4.106 3.743) 18.982 6.376 ( -4.939 15.233 -0.738) 16.031 6.599 ( -1.765 -7.284 -0.214) 7.498 7.750 ( 20.656 -14.914 -2.365) 25.586 8.370 ( -10.650 17.386 -2.936) 20.599 10.783 ( -5.692 21.391 -0.412) 22.139 11.868 ( -18.961 -2.706 -2.871) 19.367 ======================= Grid point 56 (30/84) ======================= q-point: (-0.26 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.129 ( -0.000 -14.856 -4.330) 15.474 1.320 ( -0.000 -26.102 -8.101) 27.330 1.631 ( 0.000 12.107 -10.485) 16.016 2.034 ( -0.000 -32.374 -16.631) 36.396 2.444 ( -0.000 -4.303 2.668) 5.063 3.053 ( -0.000 -12.018 6.931) 13.873 3.609 ( 0.000 4.115 -2.572) 4.853 3.663 ( 0.000 0.157 -2.554) 2.559 3.839 ( 0.000 7.861 5.746) 9.737 4.145 ( -0.000 1.654 3.647) 4.005 4.308 ( 0.000 -1.226 -4.546) 4.708 4.576 ( -0.000 -12.902 -0.328) 12.906 4.651 ( -0.000 -8.209 5.373) 9.812 4.803 ( -0.000 -2.937 8.831) 9.307 5.283 ( -0.000 -15.720 -7.394) 17.372 5.611 ( 0.000 -9.046 -12.885) 15.744 7.131 ( 0.000 9.094 -0.344) 9.101 7.725 ( -0.000 -10.092 4.715) 11.139 8.541 ( 0.000 21.956 -5.203) 22.564 10.122 ( -0.000 -3.087 -0.285) 3.100 11.432 ( -0.000 -31.063 10.538) 32.802 ======================= Grid point 57 (31/84) ======================= q-point: (-0.26 -0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.953 ( 11.621 -11.621 -16.559) 23.330 0.973 ( 16.400 -16.400 -14.015) 27.099 1.579 ( 21.557 -21.557 -12.757) 33.048 1.918 ( -14.417 14.417 -16.161) 26.017 2.416 ( 3.063 -3.063 3.487) 5.560 2.901 ( 6.987 -6.987 1.015) 9.934 3.652 ( -2.733 2.733 -2.631) 4.676 3.745 ( 3.929 -3.929 -1.203) 5.686 4.023 ( -4.484 4.484 3.294) 7.146 4.030 ( -4.597 4.597 10.916) 12.705 4.306 ( -1.370 1.370 -2.167) 2.907 4.324 ( 5.159 -5.159 7.563) 10.509 4.588 ( 9.359 -9.359 0.858) 13.263 4.893 ( 8.859 -8.859 0.635) 12.544 5.020 ( 2.031 -2.031 -2.252) 3.650 5.529 ( 0.614 -0.614 -17.549) 17.570 7.195 ( -6.196 6.196 0.169) 8.764 7.671 ( 9.923 -9.923 5.803) 15.186 8.788 ( -15.381 15.381 -10.393) 24.107 10.205 ( 7.604 -7.604 0.377) 10.760 10.957 ( 17.155 -17.155 13.091) 27.567 ======================= Grid point 60 (32/84) ======================= q-point: (-0.26 -0.08 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.546 ( 9.834 16.146 -1.498) 18.964 2.218 ( 16.890 5.472 -4.280) 18.263 2.310 ( 16.472 3.379 -5.192) 17.598 2.726 ( 3.709 3.630 2.460) 5.743 3.079 ( 1.401 -1.369 -0.162) 1.965 3.150 ( -1.837 -0.238 0.208) 1.864 3.504 ( -5.744 -1.850 2.900) 6.695 3.618 ( 3.374 0.310 4.792) 5.869 3.714 ( -3.384 -8.867 3.949) 10.280 3.869 ( -6.296 7.688 -5.535) 11.375 4.277 ( 3.672 -12.971 -8.218) 15.788 4.684 ( 0.980 -9.642 -10.162) 14.043 4.786 ( 6.454 -7.628 11.193) 15.004 5.079 ( -0.762 10.209 -1.057) 10.292 5.912 ( 19.498 -6.530 -5.439) 21.269 6.200 ( -11.702 -12.004 0.228) 16.766 6.860 ( 13.522 20.077 1.059) 24.230 7.336 ( -21.087 -12.177 3.577) 24.612 8.548 ( 7.292 20.075 1.465) 21.409 10.875 ( 4.079 23.760 -0.340) 24.110 12.198 ( 13.568 -8.839 2.333) 16.360 ======================= Grid point 61 (33/84) ======================= q-point: (-0.26 -0.08 0.53) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.063 ( 4.755 18.322 -0.619) 18.939 2.588 ( 11.149 2.738 -1.231) 11.546 2.630 ( 9.297 3.677 -0.515) 10.011 2.823 ( -1.518 1.218 2.543) 3.203 2.936 ( -4.612 -0.838 -0.924) 4.778 3.072 ( -3.102 -4.063 0.089) 5.113 3.336 ( -3.348 -5.801 -4.577) 8.112 3.456 ( -2.976 -6.639 3.840) 8.227 3.665 ( -0.264 -1.776 4.555) 4.896 3.924 ( -0.367 4.300 -2.466) 4.971 3.999 ( -0.167 -17.828 -2.688) 18.030 4.475 ( -0.824 -10.491 -11.969) 15.938 4.701 ( 2.980 -9.181 11.212) 14.794 5.280 ( -1.711 12.047 -0.471) 12.177 5.731 ( -4.699 -15.200 -0.049) 15.910 6.059 ( 12.175 -13.347 -2.412) 18.226 6.754 ( -12.587 -8.591 2.202) 15.398 7.452 ( 4.096 17.793 0.644) 18.270 9.140 ( 3.877 27.671 0.201) 27.942 11.390 ( 2.593 20.459 -0.405) 20.626 12.166 ( 3.277 -9.954 0.026) 10.480 ======================= Grid point 62 (34/84) ======================= q-point: ( 0.74 -0.08 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.375 ( -4.716 13.195 -0.643) 14.027 2.677 ( -6.734 0.089 2.967) 7.360 2.733 ( -3.148 2.641 3.291) 5.265 2.776 ( 6.000 -0.303 -1.776) 6.264 2.902 ( -3.669 -3.837 -1.273) 5.459 3.015 ( 5.968 -1.384 0.303) 6.134 3.277 ( 4.536 -1.663 -3.972) 6.254 3.335 ( -2.145 -0.939 3.225) 3.985 3.568 ( 4.742 -10.904 1.157) 11.946 3.693 ( -0.472 -8.000 0.137) 8.016 4.035 ( 4.752 1.555 -4.579) 6.780 4.263 ( -0.976 -8.586 -1.147) 8.717 4.593 ( 2.636 -6.111 5.819) 8.840 5.465 ( 4.081 -10.576 0.088) 11.336 5.501 ( 2.875 9.723 -0.735) 10.166 5.825 ( -6.101 -11.754 0.560) 13.255 6.573 ( 5.397 -6.711 -0.847) 8.654 7.722 ( -4.920 11.396 -0.654) 12.430 9.648 ( -6.755 22.740 -0.116) 23.722 11.723 ( -2.250 12.070 0.451) 12.286 12.011 ( -0.371 -6.297 0.358) 6.318 ======================= Grid point 67 (35/84) ======================= q-point: ( 0.09 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.057 ( 0.000 27.063 0.000) 27.063 1.228 ( 0.000 29.155 0.000) 29.155 1.510 ( -0.000 -17.831 -0.000) 17.831 1.856 ( 0.000 40.500 0.000) 40.500 2.473 ( 0.000 4.005 0.000) 4.005 3.157 ( 0.000 18.300 0.000) 18.300 3.523 ( -0.000 -6.515 -0.000) 6.515 3.636 ( -0.000 -0.214 -0.000) 0.214 3.958 ( -0.000 -8.275 -0.000) 8.275 4.184 ( -0.000 -2.222 -0.000) 2.222 4.216 ( -0.000 -2.471 -0.000) 2.471 4.572 ( 0.000 13.471 0.000) 13.471 4.704 ( -0.000 -0.495 -0.000) 0.495 4.980 ( 0.000 3.076 0.000) 3.076 5.142 ( 0.000 17.829 0.000) 17.829 5.452 ( 0.000 16.327 0.000) 16.327 7.127 ( -0.000 -9.020 -0.000) 9.020 7.782 ( 0.000 9.310 0.000) 9.310 8.475 ( -0.000 -17.171 -0.000) 17.171 10.119 ( 0.000 3.218 0.000) 3.218 11.559 ( 0.000 27.771 0.000) 27.771 ======================= Grid point 68 (36/84) ======================= q-point: ( 0.09 -0.09 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.243 ( 1.868 -3.196 -0.000) 3.702 1.644 ( 5.361 24.005 0.000) 24.596 1.781 ( 2.414 24.338 0.000) 24.457 2.601 ( 3.752 4.213 0.000) 5.642 2.649 ( 8.922 25.808 0.000) 27.307 3.356 ( -2.619 -7.295 -0.000) 7.751 3.465 ( 1.392 8.398 0.000) 8.513 3.708 ( 8.604 -3.787 -0.000) 9.401 3.804 ( -1.609 -4.356 -0.000) 4.644 4.064 ( -5.781 -4.251 0.000) 7.176 4.165 ( -1.536 -1.594 -0.000) 2.214 4.705 ( -13.800 12.932 0.000) 18.913 4.798 ( 9.803 -0.029 -0.000) 9.803 4.995 ( -6.559 5.904 0.000) 8.825 5.512 ( -0.435 19.336 0.000) 19.341 5.976 ( 18.219 17.617 -0.000) 25.344 6.824 ( -8.942 -11.805 -0.000) 14.809 8.008 ( -8.480 -20.955 -0.000) 22.606 8.102 ( 11.708 9.296 -0.000) 14.950 10.378 ( 17.844 3.351 -0.000) 18.156 12.025 ( -6.311 24.348 0.000) 25.153 ======================= Grid point 69 (37/84) ======================= q-point: ( 0.09 -0.09 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.520 ( 15.933 10.183 -0.000) 18.909 2.189 ( 6.097 19.594 0.000) 20.521 2.249 ( 2.699 17.859 0.000) 18.062 2.753 ( 3.849 3.282 -0.000) 5.059 3.078 ( 0.829 4.177 0.000) 4.258 3.160 ( -2.515 -4.699 -0.000) 5.330 3.467 ( -1.610 -5.975 -0.000) 6.188 3.723 ( -7.371 -1.014 0.000) 7.440 3.791 ( 8.397 -4.112 -0.000) 9.350 3.859 ( -4.153 -1.668 0.000) 4.475 4.081 ( -5.411 -0.334 0.000) 5.421 4.585 ( -17.084 6.341 0.000) 18.223 4.951 ( -10.530 6.639 0.000) 12.448 5.036 ( 13.662 -0.731 -0.000) 13.681 5.847 ( -4.492 19.020 0.000) 19.543 6.203 ( -12.300 -12.101 0.000) 17.254 6.873 ( 21.216 13.948 -0.000) 25.390 7.375 ( -12.808 -20.873 -0.000) 24.489 8.564 ( 19.962 6.460 -0.000) 20.981 10.872 ( 23.557 3.916 -0.000) 23.880 12.225 ( -10.433 13.032 0.000) 16.694 ======================= Grid point 70 (38/84) ======================= q-point: ( 0.09 -0.09 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.054 ( 18.580 5.226 -0.000) 19.302 2.575 ( 1.340 11.388 0.000) 11.467 2.639 ( 6.201 13.210 0.000) 14.593 2.859 ( 1.791 1.119 -0.000) 2.112 2.924 ( -2.513 -7.059 -0.000) 7.493 3.069 ( -3.984 -4.822 -0.000) 6.255 3.269 ( -6.208 -3.373 0.000) 7.065 3.492 ( -4.757 -5.712 -0.000) 7.433 3.813 ( -5.066 2.611 0.000) 5.699 3.833 ( -4.047 -1.162 0.000) 4.210 3.942 ( -6.250 0.352 0.000) 6.259 4.342 ( -10.345 0.099 0.000) 10.346 4.835 ( -11.906 3.882 0.000) 12.522 5.268 ( 12.639 -1.856 -0.000) 12.775 5.730 ( -15.282 -4.616 0.000) 15.964 6.029 ( -11.573 12.997 0.000) 17.403 6.779 ( -9.733 -13.821 -0.000) 16.904 7.459 ( 17.938 3.341 -0.000) 18.247 9.142 ( 27.624 3.599 -0.000) 27.858 11.386 ( 20.383 3.022 -0.000) 20.606 12.166 ( -10.368 3.257 0.000) 10.867 ======================= Grid point 71 (39/84) ======================= q-point: (-0.91 -0.09 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.366 ( 13.270 -5.125 -0.000) 14.225 2.719 ( -1.554 -4.729 -0.000) 4.978 2.749 ( -0.075 5.029 0.000) 5.029 2.794 ( 1.386 -3.940 -0.000) 4.177 2.886 ( -4.418 -3.363 0.000) 5.552 3.009 ( 0.823 7.986 0.000) 8.028 3.231 ( -1.198 5.118 0.000) 5.256 3.351 ( 1.447 -5.554 -0.000) 5.740 3.589 ( -15.093 4.469 0.000) 15.741 3.745 ( -8.702 5.225 0.000) 10.151 3.909 ( -0.038 -0.440 -0.000) 0.441 4.268 ( -1.890 2.479 0.000) 3.117 4.671 ( -9.534 2.952 0.000) 9.981 5.467 ( -11.234 4.385 0.000) 12.059 5.489 ( 10.349 2.325 -0.000) 10.606 5.831 ( -11.745 -5.430 0.000) 12.940 6.563 ( -6.267 4.484 0.000) 7.706 7.714 ( 11.578 -5.621 -0.000) 12.870 9.646 ( 22.773 -6.922 -0.000) 23.802 11.728 ( 12.021 -1.773 -0.000) 12.151 12.015 ( -6.265 0.016 0.000) 6.265 ======================= Grid point 80 (40/84) ======================= q-point: (-0.56 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.255 ( -0.000 -3.438 0.897) 3.553 2.497 ( -0.000 -6.223 -0.647) 6.257 2.608 ( 0.000 -8.544 -9.615) 12.863 2.672 ( -0.000 -2.306 0.505) 2.360 2.942 ( 0.000 8.624 1.733) 8.796 3.329 ( -0.000 -6.187 12.270) 13.742 3.378 ( -0.000 -4.308 -1.108) 4.448 3.553 ( 0.000 3.557 -0.981) 3.689 3.787 ( 0.000 4.159 -13.381) 14.013 3.970 ( -0.000 0.007 0.880) 0.880 4.528 ( -0.000 1.496 15.704) 15.775 4.610 ( -0.000 -3.704 3.406) 5.032 4.993 ( 0.000 0.239 -12.947) 12.950 5.650 ( -0.000 -15.818 0.295) 15.821 6.203 ( 0.000 -2.264 -2.170) 3.136 6.293 ( 0.000 14.108 -0.175) 14.110 6.675 ( -0.000 -22.151 -6.482) 23.079 6.985 ( 0.000 24.776 7.500) 25.887 8.327 ( -0.000 -5.168 0.694) 5.214 10.279 ( -0.000 -0.950 0.029) 0.951 12.564 ( -0.000 -8.656 2.261) 8.946 ======================= Grid point 81 (41/84) ======================= q-point: (-0.56 -0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.260 ( 11.450 -8.435 2.539) 14.446 2.294 ( 2.159 -15.097 -5.076) 16.073 2.398 ( 3.403 -12.972 -13.160) 18.789 2.614 ( 1.723 -5.206 2.286) 5.941 3.121 ( 0.557 4.987 0.547) 5.047 3.159 ( -1.776 -11.464 -0.065) 11.600 3.248 ( 0.663 -1.035 12.316) 12.377 3.649 ( 0.257 1.810 -3.421) 3.879 3.848 ( -6.854 2.134 2.893) 7.740 3.922 ( 1.411 3.854 -11.311) 12.033 4.510 ( -3.161 -1.257 12.498) 12.952 4.674 ( 8.588 -1.696 -0.483) 8.767 4.805 ( -10.467 -7.708 -0.584) 13.012 5.222 ( -5.584 -8.247 -7.448) 12.436 6.152 ( -0.631 -16.962 -6.023) 18.011 6.253 ( 2.289 -7.812 -1.087) 8.213 6.637 ( 2.817 6.942 -1.027) 7.562 7.425 ( -6.824 25.894 5.008) 27.242 8.218 ( 8.548 -10.310 2.234) 13.578 10.443 ( 18.580 -3.160 -0.046) 18.847 12.247 ( -4.053 -18.073 4.756) 19.122 ======================= Grid point 82 (42/84) ======================= q-point: (-0.56 -0.11 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.322 ( 13.471 -11.280 2.120) 17.697 2.088 ( 8.023 -14.380 -8.295) 18.438 2.259 ( 6.369 -10.453 -17.325) 21.213 2.556 ( 3.394 -5.164 5.114) 8.021 2.932 ( 4.395 -11.676 -2.354) 12.696 3.146 ( 3.435 -3.466 3.543) 6.030 3.348 ( 0.992 5.474 11.952) 13.183 3.596 ( -6.961 0.738 3.223) 7.706 3.756 ( -2.559 1.635 -3.397) 4.557 4.124 ( 7.112 2.528 -5.673) 9.442 4.279 ( -10.247 -1.396 -2.570) 10.656 4.431 ( -4.643 -5.961 9.650) 12.256 4.986 ( 2.035 2.539 -11.484) 11.936 5.130 ( 11.406 3.200 -0.412) 11.853 5.632 ( -8.221 -20.294 -4.194) 22.294 6.364 ( 13.186 -3.054 0.245) 13.538 6.598 ( -7.795 -2.499 -0.145) 8.186 7.692 ( -15.814 23.124 2.705) 28.144 8.296 ( 18.018 -12.367 3.535) 22.138 10.773 ( 21.349 -6.997 0.437) 22.471 11.804 ( 1.166 -19.364 2.684) 19.583 ======================= Grid point 88 (43/84) ======================= q-point: ( 0.44 -0.11 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.609 ( -14.801 14.801 1.650) 20.997 2.125 ( -11.141 11.141 5.319) 16.630 2.127 ( -12.021 12.021 8.548) 19.029 2.722 ( -3.535 3.535 -3.183) 5.927 3.026 ( -5.107 5.107 -0.832) 7.270 3.185 ( 2.549 -2.549 -0.074) 3.605 3.570 ( 3.101 -3.101 6.567) 7.897 3.588 ( 3.907 -3.907 -6.321) 8.396 3.652 ( 1.760 -1.760 -13.243) 13.475 4.047 ( 6.095 -6.095 3.884) 9.454 4.142 ( -0.712 0.712 4.759) 4.864 4.401 ( 3.543 -3.543 7.094) 8.684 4.701 ( 2.257 -2.257 0.576) 3.243 5.353 ( -6.889 6.889 6.663) 11.803 5.500 ( -4.985 4.985 -2.119) 7.361 6.198 ( 16.390 -16.390 -0.194) 23.180 6.909 ( -21.459 21.459 -1.832) 30.403 7.423 ( 17.718 -17.718 -2.711) 25.203 8.711 ( -16.569 16.569 -2.241) 23.539 11.131 ( -13.015 13.015 -0.007) 18.406 11.892 ( -5.578 5.578 -0.441) 7.901 ======================= Grid point 91 (44/84) ======================= q-point: (-0.21 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.799 ( 0.000 -17.143 -19.693) 26.110 0.821 ( -0.000 -23.400 -15.277) 27.945 1.316 ( 0.000 -30.667 -26.346) 40.429 2.131 ( 0.000 27.010 -9.285) 28.561 2.377 ( -0.000 -2.435 3.090) 3.934 2.865 ( 0.000 0.451 -6.166) 6.182 3.656 ( 0.000 -0.663 -2.370) 2.461 3.683 ( 0.000 2.894 -2.295) 3.694 4.019 ( 0.000 10.150 7.754) 12.773 4.162 ( -0.000 0.195 4.554) 4.558 4.260 ( -0.000 -7.667 6.273) 9.906 4.392 ( -0.000 -5.836 -1.359) 5.992 4.418 ( -0.000 -12.236 5.634) 13.470 4.746 ( -0.000 -3.928 3.707) 5.401 5.032 ( -0.000 -8.812 0.638) 8.835 5.585 ( 0.000 9.646 -22.506) 24.486 7.265 ( 0.000 4.553 -0.461) 4.576 7.532 ( -0.000 -10.643 6.231) 12.333 8.969 ( 0.000 23.436 -14.639) 27.633 10.073 ( -0.000 -1.837 -0.486) 1.900 10.803 ( -0.000 -34.723 18.357) 39.277 ======================= Grid point 95 (45/84) ======================= q-point: (-0.21 -0.12 0.48) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.888 ( 12.541 17.877 -1.476) 21.887 2.347 ( 12.399 7.010 -3.274) 14.615 2.393 ( 13.602 5.965 -4.797) 15.608 2.789 ( 3.223 2.676 2.559) 4.909 3.044 ( -3.656 -2.264 0.621) 4.345 3.131 ( -2.604 -2.029 -0.385) 3.323 3.441 ( -6.859 -6.011 -1.741) 9.285 3.524 ( -3.592 -5.859 4.522) 8.227 3.664 ( 0.795 1.444 6.160) 6.376 3.966 ( -2.818 -9.479 -4.301) 10.784 4.045 ( -5.703 1.452 -3.920) 7.071 4.447 ( 3.853 -13.046 -9.771) 16.748 4.670 ( -0.338 -4.338 5.631) 7.116 5.332 ( -3.315 13.929 -1.185) 14.367 5.765 ( 16.188 -8.145 -2.197) 18.254 5.905 ( -12.592 -15.995 -0.053) 20.357 7.061 ( -16.751 -13.002 3.351) 21.468 7.276 ( 13.164 18.219 1.348) 22.518 8.989 ( 11.299 23.470 1.016) 26.068 11.306 ( 6.026 18.987 -0.715) 19.933 12.046 ( 8.347 -5.921 0.024) 10.234 ======================= Grid point 96 (46/84) ======================= q-point: (-0.21 -0.12 0.58) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.381 ( 4.201 13.525 -0.077) 14.163 2.621 ( 8.143 1.200 -2.053) 8.483 2.718 ( 5.260 4.428 2.089) 7.187 2.826 ( -6.048 -0.933 2.797) 6.729 2.915 ( 1.423 -1.724 -0.492) 2.289 2.998 ( -3.395 -3.389 -0.795) 4.863 3.209 ( -0.052 -4.401 -6.595) 7.929 3.391 ( -3.118 -1.557 5.533) 6.539 3.565 ( -4.433 -10.768 0.486) 11.655 3.707 ( -0.319 -6.902 0.127) 6.910 4.011 ( -2.532 2.332 -4.662) 5.795 4.264 ( 1.017 -9.531 -3.157) 10.092 4.569 ( -0.211 -4.717 4.438) 6.480 5.464 ( -4.046 -10.746 -0.001) 11.483 5.505 ( -3.034 9.863 -0.449) 10.329 5.814 ( 6.964 -10.824 -0.384) 12.876 6.591 ( -7.117 -7.735 0.791) 10.541 7.736 ( 3.537 11.078 0.590) 11.644 9.650 ( 6.426 22.678 0.138) 23.571 11.712 ( 3.207 12.162 -0.445) 12.585 12.003 ( 1.146 -6.361 -0.358) 6.473 ======================= Grid point 97 (47/84) ======================= q-point: ( 0.79 -0.12 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.569 ( -6.076 6.076 0.008) 8.592 2.680 ( -1.261 1.261 1.373) 2.251 2.724 ( 3.638 -3.638 -1.866) 5.472 2.786 ( -1.156 1.156 1.975) 2.564 2.880 ( -1.939 1.939 -0.809) 2.859 2.953 ( 4.191 -4.191 0.728) 5.972 3.269 ( 0.938 -0.938 -3.527) 3.768 3.342 ( -1.377 1.377 5.775) 6.094 3.368 ( 6.374 -6.374 -0.013) 9.014 3.612 ( 1.670 -1.670 -2.305) 3.300 4.018 ( 2.216 -2.216 -8.352) 8.921 4.165 ( 1.504 -1.504 6.176) 6.532 4.513 ( 2.170 -2.170 2.233) 3.795 5.314 ( 4.023 -4.023 0.023) 5.689 5.636 ( -0.644 0.644 -1.940) 2.143 5.685 ( 0.154 -0.154 1.710) 1.724 6.466 ( 3.353 -3.353 -0.273) 4.749 7.875 ( -4.098 4.098 -0.255) 5.801 9.967 ( -8.796 8.796 -0.043) 12.439 11.872 ( -3.371 3.371 0.231) 4.773 11.927 ( 2.155 -2.155 0.163) 3.052 ======================= Grid point 102 (48/84) ======================= q-point: ( 0.14 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.232 ( -0.000 -8.051 -0.000) 8.051 1.593 ( 0.000 25.920 0.000) 25.920 1.762 ( 0.000 25.179 0.000) 25.179 2.552 ( 0.000 30.506 0.000) 30.506 2.559 ( 0.000 4.616 0.000) 4.616 3.383 ( -0.000 -7.620 -0.000) 7.620 3.451 ( 0.000 10.177 0.000) 10.177 3.616 ( -0.000 -1.953 -0.000) 1.953 3.820 ( -0.000 -4.639 -0.000) 4.639 4.131 ( -0.000 -3.203 -0.000) 3.203 4.179 ( -0.000 -1.287 -0.000) 1.287 4.691 ( -0.000 -0.827 -0.000) 0.827 4.890 ( 0.000 18.618 0.000) 18.618 5.037 ( 0.000 2.789 0.000) 2.789 5.516 ( 0.000 20.316 0.000) 20.316 5.785 ( 0.000 16.565 0.000) 16.565 6.908 ( -0.000 -13.353 -0.000) 13.353 7.985 ( 0.000 11.064 0.000) 11.064 8.093 ( -0.000 -21.360 -0.000) 21.360 10.186 ( 0.000 3.433 0.000) 3.433 12.095 ( 0.000 25.240 0.000) 25.240 ======================= Grid point 103 (49/84) ======================= q-point: ( 0.14 -0.14 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.271 ( 8.965 5.097 -0.000) 10.313 2.105 ( 2.583 22.536 0.000) 22.683 2.211 ( 1.221 19.087 0.000) 19.126 2.678 ( 3.304 3.462 0.000) 4.786 3.054 ( 1.027 14.638 0.000) 14.673 3.208 ( -1.914 -7.399 -0.000) 7.643 3.480 ( -0.206 -5.811 -0.000) 5.815 3.635 ( 6.669 -2.948 -0.000) 7.291 3.823 ( -2.574 5.406 0.000) 5.987 3.976 ( -7.110 -4.590 0.000) 8.463 4.147 ( -1.791 -0.337 0.000) 1.823 4.792 ( 10.593 -0.672 -0.000) 10.614 4.924 ( -15.443 7.904 0.000) 17.348 5.155 ( -9.809 11.130 0.000) 14.836 5.913 ( -2.201 21.511 0.000) 21.624 6.234 ( 10.905 6.473 -0.000) 12.682 6.615 ( 2.441 -7.565 -0.000) 7.949 7.579 ( -7.545 -22.564 -0.000) 23.792 8.273 ( 9.003 7.700 -0.000) 11.847 10.441 ( 18.251 2.994 -0.000) 18.495 12.413 ( -7.660 14.377 0.000) 16.290 ======================= Grid point 104 (50/84) ======================= q-point: ( 0.14 -0.14 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.684 ( 18.305 5.310 -0.000) 19.059 2.540 ( 2.207 10.698 0.000) 10.923 2.546 ( 3.248 15.942 0.000) 16.269 2.803 ( 3.741 1.875 -0.000) 4.184 2.976 ( -2.711 -8.262 -0.000) 8.696 3.154 ( -4.778 -0.650 0.000) 4.822 3.325 ( -0.655 -7.429 -0.000) 7.458 3.663 ( -11.278 -4.008 0.000) 11.969 3.760 ( 6.564 0.205 -0.000) 6.567 3.899 ( -3.621 4.666 0.000) 5.907 4.095 ( -4.993 1.813 0.000) 5.312 4.654 ( -20.176 0.317 0.000) 20.178 5.012 ( 13.167 -1.513 -0.000) 13.253 5.082 ( -13.209 6.178 0.000) 14.582 6.021 ( -13.204 -5.342 0.000) 14.244 6.231 ( -8.472 19.619 0.000) 21.370 6.972 ( -9.637 -19.696 -0.000) 21.928 7.052 ( 23.154 4.034 -0.000) 23.503 8.649 ( 20.786 2.037 -0.000) 20.885 10.935 ( 24.589 2.209 -0.000) 24.688 12.383 ( -11.078 2.890 0.000) 11.448 ======================= Grid point 105 (51/84) ======================= q-point: (-0.86 -0.14 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.060 ( 17.617 -4.384 -0.000) 18.154 2.697 ( 3.971 -1.691 -0.000) 4.316 2.730 ( 0.653 -4.026 -0.000) 4.079 2.800 ( -0.847 -4.523 -0.000) 4.602 2.961 ( 2.896 10.036 0.000) 10.445 3.004 ( -7.132 -0.021 0.000) 7.132 3.235 ( 1.621 -2.111 -0.000) 2.662 3.407 ( -7.482 -2.151 0.000) 7.785 3.827 ( -1.272 0.299 0.000) 1.307 3.903 ( -7.169 6.799 0.000) 9.880 3.977 ( -12.671 2.777 0.000) 12.971 4.326 ( -5.703 -1.070 0.000) 5.802 4.904 ( -13.431 2.967 0.000) 13.755 5.254 ( 13.193 0.845 -0.000) 13.220 5.733 ( -15.195 4.826 0.000) 15.943 6.118 ( -16.583 -7.179 0.000) 18.070 6.683 ( -5.658 7.098 0.000) 9.077 7.425 ( 17.714 -6.500 -0.000) 18.869 9.133 ( 27.902 -4.750 -0.000) 28.303 11.404 ( 20.694 -1.316 -0.000) 20.736 12.165 ( -8.743 -3.324 0.000) 9.354 ======================= Grid point 107 (52/84) ======================= q-point: ( 0.14 0.86 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.190 ( 12.474 -12.474 -0.000) 17.640 2.652 ( 2.009 -2.009 -0.000) 2.841 2.691 ( 6.253 -6.253 -0.000) 8.843 2.752 ( 1.928 -1.928 -0.000) 2.726 2.938 ( -5.587 5.587 0.000) 7.902 3.132 ( -3.482 3.482 0.000) 4.925 3.241 ( 4.465 -4.465 -0.000) 6.315 3.302 ( -2.658 2.658 0.000) 3.759 3.744 ( -10.856 10.856 0.000) 15.353 3.897 ( 0.948 -0.948 -0.000) 1.341 3.897 ( -9.108 9.108 0.000) 12.880 4.316 ( -1.860 1.860 0.000) 2.631 4.766 ( -7.255 7.255 0.000) 10.260 5.552 ( 2.380 -2.380 -0.000) 3.366 5.629 ( -11.814 11.814 0.000) 16.707 5.682 ( 1.999 -1.999 -0.000) 2.827 6.727 ( -10.781 10.781 0.000) 15.247 7.529 ( 13.121 -13.121 -0.000) 18.555 9.390 ( 18.690 -18.690 -0.000) 26.432 11.621 ( 9.809 -9.809 -0.000) 13.872 12.012 ( -0.326 0.326 0.000) 0.462 ======================= Grid point 116 (53/84) ======================= q-point: (-0.52 -0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.142 ( -0.000 -6.946 3.807) 7.921 2.273 ( -0.000 -15.644 -2.451) 15.834 2.361 ( 0.000 -14.069 -15.466) 20.908 2.597 ( -0.000 -5.120 1.634) 5.374 3.112 ( 0.000 3.564 0.971) 3.694 3.178 ( -0.000 -13.222 2.785) 13.512 3.245 ( -0.000 -1.850 9.375) 9.556 3.641 ( 0.000 4.611 -2.763) 5.375 3.863 ( 0.000 3.367 -13.384) 13.801 3.987 ( -0.000 1.546 2.723) 3.132 4.518 ( -0.000 -4.011 0.812) 4.093 4.555 ( -0.000 -0.434 16.411) 16.417 4.967 ( 0.000 -3.143 -9.676) 10.173 5.267 ( -0.000 -20.778 0.429) 20.782 6.098 ( -0.000 -9.320 -5.925) 11.044 6.261 ( -0.000 -18.715 -5.160) 19.413 6.617 ( 0.000 16.705 -0.193) 16.706 7.494 ( 0.000 26.802 4.799) 27.228 8.149 ( -0.000 -12.059 2.389) 12.294 10.245 ( -0.000 -2.443 0.036) 2.444 12.289 ( -0.000 -19.188 5.855) 20.062 ======================= Grid point 117 (54/84) ======================= q-point: (-0.52 -0.15 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.121 ( 6.692 -3.760 5.093) 9.212 1.963 ( 4.540 -18.317 -6.822) 20.067 2.144 ( 4.849 -12.460 -17.756) 22.227 2.503 ( 1.894 -5.831 3.532) 7.076 2.860 ( 2.659 -17.867 -6.684) 19.261 3.077 ( 2.998 -5.366 6.439) 8.902 3.335 ( 0.296 6.022 10.803) 12.372 3.689 ( -2.367 1.930 -3.454) 4.611 3.879 ( -9.569 0.827 5.086) 10.868 3.979 ( 6.417 1.398 -10.461) 12.352 4.440 ( -2.153 -5.373 5.335) 7.872 4.572 ( -11.926 -10.590 2.933) 16.217 4.728 ( 13.971 2.520 2.765) 14.463 5.072 ( 4.723 -7.643 -6.763) 11.245 5.761 ( -4.250 -20.287 -6.192) 21.632 6.072 ( 9.538 -11.538 -4.009) 15.498 6.826 ( -9.375 10.848 -0.124) 14.339 7.907 ( -0.624 12.290 0.997) 12.346 8.036 ( 2.474 3.279 4.718) 6.255 10.372 ( 17.205 -3.906 0.167) 17.644 11.811 ( -1.118 -25.998 6.009) 26.707 ======================= Grid point 118 (55/84) ======================= q-point: (-0.52 -0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.167 ( 3.560 -3.560 2.937) 5.829 1.812 ( 13.191 -13.191 -9.921) 21.129 2.070 ( 9.115 -9.115 -17.546) 21.772 2.464 ( 4.198 -4.198 5.672) 8.211 2.692 ( 11.393 -11.393 -9.571) 18.740 3.059 ( 5.014 -5.014 4.490) 8.392 3.428 ( -2.280 2.280 13.945) 14.313 3.644 ( -4.691 4.691 3.570) 7.533 3.785 ( -1.564 1.564 -3.033) 3.754 4.095 ( 4.698 -4.698 -1.841) 6.895 4.298 ( -1.994 1.994 -3.454) 4.458 4.331 ( 2.686 -2.686 7.478) 8.388 4.994 ( 2.867 -2.867 -10.212) 10.987 5.207 ( 7.600 -7.600 1.518) 10.855 5.270 ( 4.980 -4.980 -4.887) 8.572 6.068 ( 16.677 -16.677 -3.107) 23.789 6.791 ( -13.432 13.432 0.652) 19.007 8.008 ( 9.106 -9.106 2.676) 13.153 8.161 ( -16.451 16.451 1.919) 23.345 10.587 ( 12.754 -12.754 1.274) 18.082 11.449 ( 15.098 -15.098 3.650) 21.662 ======================= Grid point 127 (56/84) ======================= q-point: (-0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.539 ( 0.000 0.000 -24.457) 24.457 0.539 ( 0.000 0.000 -24.457) 24.457 0.989 ( 0.000 0.000 -46.068) 46.068 2.352 ( -0.000 -0.000 3.236) 3.236 2.352 ( -0.000 -0.000 3.236) 3.236 3.408 ( -0.000 -0.000 15.154) 15.154 3.648 ( 0.000 0.000 -2.240) 2.240 3.648 ( 0.000 0.000 -2.240) 2.240 3.892 ( 0.000 0.000 -6.126) 6.126 4.161 ( -0.000 -0.000 4.913) 4.913 4.161 ( -0.000 -0.000 4.913) 4.913 4.339 ( 0.000 0.000 -1.834) 1.834 4.339 ( 0.000 0.000 -1.834) 1.834 4.665 ( -0.000 -0.000 0.144) 0.144 4.958 ( -0.000 -0.000 11.117) 11.117 5.943 ( 0.000 0.000 -4.912) 4.912 7.309 ( 0.000 0.000 -0.511) 0.511 7.309 ( 0.000 0.000 -0.511) 0.511 9.531 ( 0.000 0.000 -0.291) 0.291 10.054 ( 0.000 0.000 -0.569) 0.569 10.054 ( 0.000 0.000 -0.569) 0.569 ======================= Grid point 131 (57/84) ======================= q-point: (-0.17 -0.17 0.53) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.205 ( 13.450 13.450 -0.546) 19.028 2.474 ( 6.699 6.699 -3.125) 9.976 2.557 ( 9.572 9.572 -1.069) 13.579 2.834 ( 2.166 2.166 2.032) 3.676 2.980 ( -4.523 -4.523 0.788) 6.445 3.069 ( -3.922 -3.922 -0.766) 5.599 3.292 ( -7.175 -7.175 -5.203) 11.403 3.451 ( -2.988 -2.988 6.031) 7.364 3.691 ( 0.272 0.272 3.396) 3.418 3.726 ( -9.949 -9.949 -1.138) 14.115 4.096 ( -2.455 -2.455 -7.246) 8.034 4.255 ( -3.389 -3.389 -3.616) 6.004 4.600 ( -2.776 -2.776 3.070) 4.984 5.577 ( 3.868 3.868 -3.680) 6.593 5.616 ( -7.265 -7.265 1.006) 10.323 5.643 ( -2.509 -2.509 1.062) 3.704 6.798 ( -12.793 -12.793 1.986) 18.200 7.583 ( 12.044 12.044 1.494) 17.098 9.407 ( 17.870 17.870 0.509) 25.278 11.590 ( 9.913 9.913 -0.918) 14.049 11.986 ( -0.335 -0.335 -0.765) 0.900 ======================= Grid point 132 (58/84) ======================= q-point: (-0.17 -0.17 0.62) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.573 ( 5.531 5.531 0.301) 7.828 2.652 ( 2.394 2.394 -1.131) 3.569 2.754 ( -3.522 -3.522 0.439) 5.000 2.793 ( 0.078 0.078 3.014) 3.016 2.894 ( 0.894 0.894 0.458) 1.345 2.935 ( -3.089 -3.089 -0.808) 4.443 3.212 ( 3.533 3.533 -5.835) 7.682 3.358 ( -3.621 -3.621 2.304) 5.615 3.378 ( -3.744 -3.744 3.113) 6.143 3.629 ( -2.804 -2.804 -1.394) 4.203 4.010 ( -1.372 -1.372 -7.769) 8.007 4.162 ( -1.209 -1.209 4.676) 4.978 4.507 ( -1.508 -1.508 1.872) 2.838 5.313 ( -3.988 -3.988 -0.004) 5.640 5.643 ( 0.095 0.095 -1.952) 1.957 5.678 ( 0.433 0.433 1.740) 1.845 6.470 ( -3.863 -3.863 0.136) 5.464 7.880 ( 3.560 3.560 0.223) 5.040 9.968 ( 8.680 8.680 0.064) 12.276 11.867 ( 3.791 3.791 -0.230) 5.367 11.924 ( -1.738 -1.738 -0.162) 2.463 ======================= Grid point 138 (59/84) ======================= q-point: ( 0.18 -0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.182 ( 0.000 2.229 0.000) 2.229 2.082 ( 0.000 23.637 0.000) 23.637 2.199 ( 0.000 19.014 0.000) 19.014 2.643 ( 0.000 3.586 0.000) 3.586 3.044 ( 0.000 19.409 0.000) 19.409 3.227 ( -0.000 -8.026 -0.000) 8.026 3.482 ( -0.000 -5.740 -0.000) 5.740 3.564 ( -0.000 -3.035 -0.000) 3.035 3.845 ( 0.000 6.110 0.000) 6.110 4.063 ( -0.000 -3.554 -0.000) 3.554 4.163 ( -0.000 -0.371 -0.000) 0.371 4.673 ( -0.000 -1.066 -0.000) 1.066 5.090 ( 0.000 2.536 0.000) 2.536 5.282 ( 0.000 20.789 0.000) 20.789 5.934 ( 0.000 22.331 0.000) 22.331 6.063 ( 0.000 11.223 0.000) 11.223 6.611 ( -0.000 -16.702 -0.000) 16.702 7.655 ( -0.000 -23.090 -0.000) 23.090 8.195 ( 0.000 9.742 0.000) 9.742 10.246 ( 0.000 2.529 0.000) 2.529 12.492 ( 0.000 14.476 0.000) 14.476 ======================= Grid point 139 (60/84) ======================= q-point: ( 0.18 -0.18 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.376 ( 12.071 3.899 -0.000) 12.685 2.497 ( 1.884 9.073 0.000) 9.267 2.510 ( 0.622 18.121 0.000) 18.132 2.727 ( 3.543 1.632 -0.000) 3.901 3.023 ( -1.829 -9.234 -0.000) 9.414 3.256 ( -5.496 4.469 0.000) 7.084 3.328 ( 0.013 -8.489 -0.000) 8.489 3.618 ( 7.380 1.164 -0.000) 7.471 3.883 ( -10.093 -3.378 0.000) 10.643 3.953 ( -1.880 5.894 0.000) 6.187 4.150 ( -1.350 0.642 0.000) 1.495 4.770 ( 10.789 -1.548 -0.000) 10.900 5.012 ( -13.054 1.598 0.000) 13.151 5.380 ( -18.223 9.218 0.000) 20.421 6.204 ( -4.960 -5.202 -0.000) 7.188 6.352 ( -3.982 23.380 0.000) 23.717 6.580 ( 23.814 1.451 -0.000) 23.858 7.134 ( -6.297 -22.685 -0.000) 23.542 8.381 ( 6.551 2.750 -0.000) 7.105 10.486 ( 19.144 1.353 -0.000) 19.192 12.570 ( -7.229 1.600 0.000) 7.404 ======================= Grid point 140 (61/84) ======================= q-point: (-0.82 -0.18 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.699 ( 18.495 -3.968 -0.000) 18.916 2.613 ( 4.398 -3.781 -0.000) 5.799 2.702 ( 1.766 -1.786 -0.000) 2.512 2.817 ( -0.820 -7.704 -0.000) 7.748 2.908 ( 2.565 10.347 0.000) 10.660 3.151 ( -7.735 0.838 0.000) 7.780 3.198 ( 1.757 -5.376 -0.000) 5.656 3.598 ( -11.226 -2.493 0.000) 11.499 3.765 ( 5.147 0.007 -0.000) 5.147 4.019 ( -4.600 7.436 0.000) 8.744 4.151 ( -3.079 3.848 0.000) 4.928 4.594 ( -20.588 -6.192 0.000) 21.499 4.986 ( 13.884 -0.919 -0.000) 13.915 5.169 ( -13.361 2.423 0.000) 13.579 6.018 ( -12.627 4.943 0.000) 13.560 6.440 ( -15.207 -10.422 0.000) 18.436 6.779 ( -4.181 12.082 0.000) 12.784 7.034 ( 21.792 -5.565 -0.000) 22.491 8.632 ( 21.213 -4.005 -0.000) 21.587 10.946 ( 25.050 -1.278 -0.000) 25.083 12.341 ( -8.651 -7.017 0.000) 11.139 ======================= Grid point 142 (62/84) ======================= q-point: (-0.82 -0.18 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.894 ( 17.257 -12.135 -0.000) 21.096 2.565 ( 6.378 -8.979 -0.000) 11.014 2.626 ( 1.029 -5.294 -0.000) 5.393 2.714 ( 2.139 -4.885 -0.000) 5.333 3.045 ( -5.174 2.073 0.000) 5.574 3.124 ( 3.505 2.892 -0.000) 4.544 3.178 ( 1.620 -0.205 -0.000) 1.633 3.396 ( -6.782 0.375 0.000) 6.792 3.840 ( 2.774 0.870 -0.000) 2.908 4.028 ( -15.602 2.127 0.000) 15.746 4.061 ( -7.107 8.301 0.000) 10.928 4.325 ( 0.573 1.099 0.000) 1.239 4.957 ( -11.645 3.016 0.000) 12.029 5.314 ( 15.718 5.402 -0.000) 16.620 5.849 ( -12.373 -17.163 -0.000) 21.158 5.906 ( -15.655 12.343 0.000) 19.935 6.953 ( -11.902 17.300 0.000) 20.998 7.214 ( 18.547 -14.860 -0.000) 23.766 8.954 ( 24.518 -13.350 -0.000) 27.917 11.330 ( 19.628 -6.485 -0.000) 20.672 12.046 ( -3.104 -8.337 -0.000) 8.896 ======================= Grid point 153 (63/84) ======================= q-point: (-0.47 -0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.058 ( -0.000 0.556 6.766) 6.788 1.917 ( -0.000 -20.152 -5.022) 20.768 2.093 ( 0.000 -13.087 -18.534) 22.689 2.484 ( -0.000 -6.014 2.732) 6.606 2.833 ( -0.000 -19.864 -9.142) 21.867 3.046 ( -0.000 -6.114 7.989) 10.060 3.333 ( -0.000 5.913 10.670) 12.199 3.712 ( 0.000 2.436 -3.838) 4.546 3.905 ( 0.000 0.580 -11.866) 11.880 4.022 ( -0.000 1.768 4.204) 4.560 4.422 ( -0.000 -5.422 1.202) 5.554 4.549 ( -0.000 -0.274 13.358) 13.361 4.861 ( -0.000 -7.730 -4.140) 8.769 4.881 ( -0.000 -18.024 0.264) 18.026 5.796 ( -0.000 -19.052 -7.791) 20.583 6.004 ( -0.000 -9.478 -6.482) 11.482 6.916 ( 0.000 13.496 -0.233) 13.498 7.845 ( -0.000 -8.938 2.358) 9.244 8.082 ( 0.000 24.227 2.924) 24.402 10.189 ( -0.000 -3.132 -0.077) 3.133 11.825 ( -0.000 -27.850 7.601) 28.868 ======================= Grid point 154 (64/84) ======================= q-point: (-0.47 -0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.169 ( -2.154 8.227 0.611) 8.526 1.596 ( 8.298 -18.445 -9.787) 22.469 1.905 ( 6.834 -12.721 -11.490) 18.454 2.397 ( 2.418 -4.760 4.456) 6.954 2.529 ( 5.005 -13.486 -19.728) 24.416 2.968 ( 3.677 -5.451 4.055) 7.726 3.446 ( -0.113 5.739 14.550) 15.642 3.728 ( -1.642 2.470 -2.017) 3.587 3.877 ( -9.005 -1.054 2.535) 9.414 3.971 ( 5.790 -1.870 -3.113) 6.834 4.311 ( 0.672 -8.636 7.799) 11.656 4.389 ( -8.071 -5.555 -1.181) 9.869 4.794 ( 16.705 0.854 -2.114) 16.860 4.911 ( 13.349 -6.921 0.158) 15.037 5.368 ( -4.743 -19.919 -4.173) 20.897 5.867 ( 3.060 -7.330 -8.173) 11.396 7.030 ( -9.977 9.565 0.327) 13.825 7.762 ( 11.903 -10.187 4.131) 16.203 8.498 ( -13.650 26.532 -2.197) 29.918 10.295 ( 14.710 -4.083 0.506) 15.274 11.255 ( 5.067 -29.818 6.796) 31.000 ======================= Grid point 175 (65/84) ======================= q-point: ( 0.23 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.251 ( 0.000 2.883 0.000) 2.883 2.477 ( 0.000 8.407 0.000) 8.407 2.507 ( 0.000 19.653 0.000) 19.653 2.688 ( 0.000 0.755 0.000) 0.755 3.042 ( -0.000 -9.677 -0.000) 9.677 3.328 ( -0.000 -8.698 -0.000) 8.698 3.333 ( 0.000 8.620 0.000) 8.620 3.521 ( -0.000 -0.542 -0.000) 0.542 3.971 ( 0.000 6.009 0.000) 6.009 3.999 ( -0.000 -2.781 -0.000) 2.781 4.162 ( 0.000 0.245 0.000) 0.245 4.647 ( -0.000 -1.674 -0.000) 1.674 5.132 ( 0.000 1.609 0.000) 1.609 5.660 ( 0.000 15.190 0.000) 15.190 6.213 ( 0.000 4.205 0.000) 4.205 6.287 ( -0.000 -13.855 -0.000) 13.855 6.391 ( 0.000 24.361 0.000) 24.361 7.199 ( -0.000 -23.353 -0.000) 23.353 8.335 ( 0.000 3.749 0.000) 3.749 10.280 ( 0.000 0.863 0.000) 0.863 12.644 ( 0.000 0.937 0.000) 0.937 ======================= Grid point 176 (66/84) ======================= q-point: (-0.77 -0.23 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.378 ( 13.000 -4.155 -0.000) 13.648 2.536 ( 3.048 -4.877 -0.000) 5.751 2.674 ( 0.926 -2.096 -0.000) 2.291 2.831 ( -0.625 -10.150 -0.000) 10.169 2.862 ( 1.987 12.460 0.000) 12.617 3.172 ( 0.843 -7.032 -0.000) 7.082 3.298 ( -7.026 -0.052 0.000) 7.027 3.650 ( 6.231 1.818 -0.000) 6.490 3.822 ( -10.910 -2.451 0.000) 11.182 4.080 ( -1.436 6.836 0.000) 6.985 4.172 ( -0.083 1.435 0.000) 1.437 4.731 ( 11.318 -2.448 -0.000) 11.580 4.983 ( -15.868 -4.991 0.000) 16.634 5.436 ( -14.447 -3.447 0.000) 14.853 6.186 ( -4.434 3.676 0.000) 5.760 6.597 ( 21.870 0.478 -0.000) 21.875 6.673 ( -7.873 -18.691 -0.000) 20.281 6.851 ( -3.271 21.950 0.000) 22.192 8.361 ( 6.443 -5.082 -0.000) 8.206 10.488 ( 19.487 -1.156 -0.000) 19.521 12.483 ( -5.443 -10.040 -0.000) 11.420 ======================= Grid point 178 (67/84) ======================= q-point: (-0.77 -0.23 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.541 ( 18.082 -11.448 -0.000) 21.401 2.445 ( 5.814 -11.573 -0.000) 12.951 2.605 ( 1.174 -6.409 -0.000) 6.515 2.667 ( 2.500 -7.935 -0.000) 8.320 3.050 ( 3.527 -0.339 -0.000) 3.544 3.141 ( -4.627 -3.133 0.000) 5.588 3.149 ( 1.609 3.358 0.000) 3.723 3.563 ( -10.216 -1.179 0.000) 10.284 3.771 ( 3.791 0.951 -0.000) 3.909 4.169 ( -3.913 6.936 0.000) 7.964 4.236 ( 0.240 4.314 0.000) 4.321 4.435 ( -17.366 -9.285 0.000) 19.692 4.992 ( 16.704 2.089 -0.000) 16.835 5.183 ( -10.403 -0.596 0.000) 10.420 6.086 ( -10.893 -20.431 -0.000) 23.154 6.186 ( -10.732 11.141 0.000) 15.470 6.847 ( 16.886 -13.136 -0.000) 21.393 7.181 ( -11.076 23.677 0.000) 26.140 8.491 ( 21.062 -10.146 -0.000) 23.378 10.887 ( 24.390 -4.611 -0.000) 24.822 12.121 ( -4.159 -15.037 -0.000) 15.602 ======================= Grid point 180 (68/84) ======================= q-point: ( 0.23 0.77 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.610 ( 16.174 -16.174 -0.000) 22.874 2.379 ( 9.692 -9.692 -0.000) 13.707 2.538 ( 3.670 -3.670 -0.000) 5.190 2.615 ( 5.389 -5.389 -0.000) 7.622 3.054 ( 0.892 -0.892 -0.000) 1.262 3.066 ( 4.133 -4.133 -0.000) 5.845 3.234 ( -1.245 1.245 0.000) 1.761 3.432 ( -3.918 3.918 0.000) 5.541 3.843 ( 1.115 -1.115 -0.000) 1.577 4.093 ( -5.923 5.923 0.000) 8.376 4.195 ( -4.961 4.961 0.000) 7.016 4.338 ( 0.773 -0.773 -0.000) 1.093 5.042 ( -5.850 5.850 0.000) 8.273 5.420 ( 4.521 -4.521 -0.000) 6.394 5.534 ( 5.142 -5.142 -0.000) 7.272 6.191 ( -15.899 15.899 0.000) 22.484 6.861 ( 20.265 -20.265 -0.000) 28.659 7.309 ( -18.589 18.589 0.000) 26.289 8.631 ( 18.804 -18.804 -0.000) 26.594 11.131 ( 14.509 -14.509 -0.000) 20.518 11.878 ( 7.617 -7.617 -0.000) 10.772 ======================= Grid point 191 (69/84) ======================= q-point: (-0.42 -0.24 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.196 ( 0.000 11.188 -2.190) 11.401 1.508 ( -0.000 -20.885 -8.564) 22.573 1.838 ( -0.000 -13.296 -7.890) 15.461 2.373 ( -0.000 -5.052 3.642) 6.228 2.482 ( 0.000 -12.953 -24.176) 27.427 2.932 ( -0.000 -5.002 4.400) 6.662 3.446 ( -0.000 6.493 14.752) 16.118 3.735 ( 0.000 -0.006 -4.046) 4.046 3.890 ( 0.000 -1.372 -7.189) 7.319 4.049 ( -0.000 0.849 5.071) 5.142 4.296 ( -0.000 -7.963 6.352) 10.187 4.541 ( -0.000 -2.031 2.795) 3.455 4.583 ( -0.000 -12.053 -0.233) 12.055 4.690 ( -0.000 -7.429 2.900) 7.975 5.416 ( -0.000 -19.771 -5.049) 20.405 5.865 ( 0.000 -3.629 -9.750) 10.403 7.139 ( 0.000 9.241 -0.341) 9.248 7.624 ( -0.000 -10.513 4.211) 11.325 8.639 ( 0.000 29.512 -3.505) 29.719 10.129 ( -0.000 -2.824 -0.285) 2.838 11.213 ( -0.000 -34.311 8.819) 35.426 ======================= Grid point 192 (70/84) ======================= q-point: (-0.42 -0.24 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.277 ( 12.932 -12.932 -13.148) 22.524 1.291 ( 2.132 -2.132 -15.078) 15.376 1.705 ( 2.439 -2.439 1.296) 3.684 2.322 ( 2.732 -2.732 4.950) 6.280 2.384 ( 2.881 -2.881 -26.441) 26.753 2.898 ( 0.304 -0.304 -0.234) 0.490 3.561 ( -5.156 5.156 12.447) 14.426 3.783 ( 0.807 -0.807 -2.443) 2.697 3.857 ( -2.655 2.655 4.224) 5.652 3.944 ( -1.163 1.163 4.061) 4.381 4.154 ( 5.627 -5.627 6.187) 10.080 4.349 ( -0.752 0.752 -1.714) 2.017 4.623 ( 12.290 -12.290 -1.701) 17.464 4.878 ( 8.514 -8.514 0.672) 12.059 5.024 ( 8.346 -8.346 0.546) 11.815 5.833 ( -3.531 3.531 -10.266) 11.416 7.191 ( -6.744 6.744 0.176) 9.539 7.568 ( 9.604 -9.604 3.649) 14.064 8.972 ( -20.319 20.319 -6.349) 29.429 10.197 ( 6.714 -6.714 0.373) 9.502 10.721 ( 21.382 -21.382 8.247) 31.343 ======================= Grid point 213 (71/84) ======================= q-point: (-0.73 -0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.242 ( -0.000 -4.433 -0.000) 4.433 2.505 ( -0.000 -5.322 -0.000) 5.322 2.666 ( -0.000 -3.001 -0.000) 3.001 2.838 ( -0.000 -11.032 -0.000) 11.032 2.841 ( 0.000 13.998 0.000) 13.998 3.164 ( -0.000 -7.658 -0.000) 7.658 3.391 ( -0.000 -2.603 -0.000) 2.603 3.564 ( 0.000 4.789 0.000) 4.789 3.960 ( -0.000 -1.141 -0.000) 1.141 4.080 ( 0.000 5.306 0.000) 5.306 4.171 ( 0.000 0.541 0.000) 0.541 4.602 ( -0.000 -2.991 -0.000) 2.991 5.140 ( -0.000 -1.249 -0.000) 1.249 5.646 ( -0.000 -16.019 -0.000) 16.019 6.240 ( -0.000 -1.068 -0.000) 1.068 6.295 ( 0.000 14.185 0.000) 14.185 6.745 ( -0.000 -22.596 -0.000) 22.596 6.891 ( 0.000 26.498 0.000) 26.498 8.317 ( -0.000 -5.828 -0.000) 5.828 10.279 ( -0.000 -0.979 -0.000) 0.979 12.539 ( -0.000 -11.219 -0.000) 11.219 ======================= Grid point 215 (72/84) ======================= q-point: (-0.73 -0.27 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.227 ( 12.728 -10.118 -0.000) 16.260 2.345 ( 4.051 -13.451 -0.000) 14.048 2.584 ( 0.803 -6.178 -0.000) 6.230 2.626 ( 1.533 -11.070 -0.000) 11.176 2.994 ( 2.037 -2.685 -0.000) 3.370 3.118 ( 1.300 4.544 0.000) 4.726 3.219 ( -3.075 -8.230 -0.000) 8.785 3.704 ( 2.685 3.694 0.000) 4.567 3.787 ( -12.065 -1.194 0.000) 12.124 4.195 ( 2.186 0.557 -0.000) 2.256 4.211 ( -0.135 5.924 0.000) 5.926 4.683 ( 13.803 -1.876 -0.000) 13.930 4.813 ( -18.874 -11.797 0.000) 22.258 5.315 ( -1.535 -7.631 -0.000) 7.784 6.237 ( 4.129 -1.467 -0.000) 4.382 6.252 ( -5.773 -21.675 -0.000) 22.431 6.651 ( 3.426 6.412 0.000) 7.270 7.365 ( -7.130 27.941 0.000) 28.837 8.190 ( 8.880 -11.675 -0.000) 14.668 10.444 ( 18.678 -3.223 -0.000) 18.955 12.193 ( -2.861 -19.238 -0.000) 19.450 ======================= Grid point 217 (73/84) ======================= q-point: (-0.73 -0.27 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.297 ( 14.864 -11.982 -0.000) 19.092 2.196 ( 8.833 -13.391 -0.000) 16.042 2.481 ( 2.162 -5.832 -0.000) 6.220 2.497 ( 6.528 -9.834 -0.000) 11.803 2.987 ( 3.949 -3.494 -0.000) 5.273 3.030 ( 1.028 -7.077 -0.000) 7.151 3.225 ( 1.455 2.062 0.000) 2.524 3.555 ( -8.714 0.729 0.000) 8.745 3.804 ( 2.211 2.097 -0.000) 3.047 4.244 ( -2.691 -7.754 -0.000) 8.208 4.256 ( -1.579 1.545 0.000) 2.209 4.315 ( -5.124 1.442 0.000) 5.323 5.082 ( 20.037 6.964 -0.000) 21.213 5.160 ( -4.606 -1.669 0.000) 4.899 5.680 ( -9.443 -20.848 -0.000) 22.887 6.363 ( 11.340 -1.227 -0.000) 11.406 6.601 ( -7.593 -3.504 0.000) 8.363 7.660 ( -16.669 24.874 0.000) 29.943 8.254 ( 18.789 -13.549 -0.000) 23.164 10.768 ( 21.343 -7.637 -0.000) 22.668 11.774 ( 3.025 -19.514 -0.000) 19.747 ======================= Grid point 230 (74/84) ======================= q-point: (-0.38 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.138 ( 0.000 -15.480 -13.203) 20.346 1.199 ( 0.000 -15.078 -17.430) 23.046 1.739 ( 0.000 6.989 -7.553) 10.291 2.295 ( -0.000 -2.829 4.230) 5.089 2.351 ( 0.000 -4.444 -17.913) 18.456 2.928 ( 0.000 7.574 0.650) 7.602 3.618 ( 0.000 10.315 8.308) 13.245 3.721 ( 0.000 -1.053 -3.603) 3.754 3.892 ( -0.000 3.134 3.776) 4.907 4.055 ( -0.000 -0.059 5.190) 5.190 4.102 ( -0.000 -10.771 5.448) 12.070 4.415 ( -0.000 -5.233 -0.724) 5.283 4.428 ( -0.000 -6.145 -1.871) 6.423 4.655 ( -0.000 1.286 4.304) 4.492 5.010 ( -0.000 -21.707 0.994) 21.729 5.904 ( 0.000 7.776 -9.213) 12.056 7.275 ( 0.000 4.661 -0.457) 4.684 7.439 ( -0.000 -8.818 2.818) 9.258 9.197 ( 0.000 26.231 -6.964) 27.139 10.084 ( -0.000 -1.653 -0.487) 1.724 10.519 ( -0.000 -34.614 8.627) 35.672 ======================= Grid point 252 (75/84) ======================= q-point: (-0.68 -0.32 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.093 ( -0.000 -9.295 -0.000) 9.295 2.303 ( -0.000 -14.291 -0.000) 14.291 2.576 ( -0.000 -5.871 -0.000) 5.871 2.610 ( -0.000 -12.390 -0.000) 12.390 2.974 ( -0.000 -3.835 -0.000) 3.835 3.105 ( 0.000 4.921 0.000) 4.921 3.251 ( -0.000 -10.774 -0.000) 10.774 3.676 ( 0.000 5.759 0.000) 5.759 3.953 ( 0.000 0.248 0.000) 0.248 4.172 ( -0.000 -0.847 -0.000) 0.847 4.184 ( 0.000 5.228 0.000) 5.228 4.528 ( -0.000 -4.444 -0.000) 4.444 5.070 ( -0.000 -6.027 -0.000) 6.027 5.262 ( -0.000 -20.768 -0.000) 20.768 6.184 ( -0.000 -4.414 -0.000) 4.414 6.309 ( -0.000 -21.835 -0.000) 21.835 6.619 ( 0.000 16.705 0.000) 16.705 7.438 ( 0.000 29.354 0.000) 29.354 8.117 ( -0.000 -13.795 -0.000) 13.795 10.244 ( -0.000 -2.415 -0.000) 2.415 12.223 ( -0.000 -20.693 -0.000) 20.693 ======================= Grid point 254 (76/84) ======================= q-point: (-0.68 -0.32 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.063 ( 8.364 -3.843 -0.000) 9.205 2.044 ( 6.256 -16.719 -0.000) 17.851 2.380 ( 4.666 -14.751 -0.000) 15.471 2.454 ( 0.654 -6.686 -0.000) 6.718 2.916 ( 3.034 -2.897 -0.000) 4.195 3.020 ( 0.160 -10.413 -0.000) 10.415 3.194 ( 1.431 1.412 -0.000) 2.010 3.773 ( 0.849 2.844 0.000) 2.968 3.773 ( -13.017 -0.260 0.000) 13.020 4.174 ( 4.269 -3.345 -0.000) 5.423 4.268 ( 0.200 -1.063 -0.000) 1.081 4.570 ( -15.785 -11.489 0.000) 19.523 4.694 ( 18.695 3.757 -0.000) 19.069 5.144 ( 7.679 -10.075 -0.000) 12.668 5.833 ( -5.657 -21.183 -0.000) 21.925 6.121 ( 6.956 -8.885 -0.000) 11.284 6.828 ( -9.431 10.353 0.000) 14.005 7.933 ( -10.362 29.844 0.000) 31.591 7.942 ( 11.818 -12.725 -0.000) 17.367 10.370 ( 16.974 -4.086 -0.000) 17.459 11.744 ( 0.557 -26.361 -0.000) 26.366 ======================= Grid point 256 (77/84) ======================= q-point: ( 0.32 0.68 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.135 ( 3.241 -3.241 -0.000) 4.583 1.938 ( 12.681 -12.681 -0.000) 17.934 2.269 ( 13.202 -13.202 -0.000) 18.670 2.385 ( 3.865 -3.865 -0.000) 5.466 2.913 ( 4.195 -4.195 -0.000) 5.932 2.939 ( 1.416 -1.416 -0.000) 2.002 3.223 ( 1.759 -1.759 -0.000) 2.488 3.607 ( -5.051 5.051 0.000) 7.143 3.831 ( -0.144 0.144 0.000) 0.203 4.113 ( 4.686 -4.686 -0.000) 6.626 4.240 ( 2.428 -2.428 -0.000) 3.433 4.337 ( -1.168 1.168 0.000) 1.652 5.103 ( 5.282 -5.282 -0.000) 7.471 5.189 ( 7.281 -7.281 -0.000) 10.296 5.319 ( 5.773 -5.773 -0.000) 8.165 6.109 ( 14.105 -14.105 -0.000) 19.947 6.784 ( -13.397 13.397 0.000) 18.947 7.979 ( 14.184 -14.184 -0.000) 20.060 8.135 ( -22.957 22.957 0.000) 32.467 10.572 ( 12.822 -12.822 -0.000) 18.134 11.408 ( 16.273 -16.273 -0.000) 23.014 ======================= Grid point 270 (78/84) ======================= q-point: (-0.33 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.972 ( 0.000 0.000 -16.216) 16.216 0.972 ( 0.000 0.000 -16.216) 16.216 1.859 ( 0.000 0.000 -36.570) 36.570 2.267 ( -0.000 -0.000 4.431) 4.431 2.267 ( -0.000 -0.000 4.431) 4.431 3.088 ( -0.000 -0.000 15.499) 15.499 3.708 ( 0.000 0.000 -3.278) 3.278 3.708 ( 0.000 0.000 -3.278) 3.278 3.953 ( 0.000 0.000 -0.031) 0.031 4.053 ( -0.000 -0.000 4.975) 4.975 4.053 ( -0.000 -0.000 4.975) 4.975 4.366 ( 0.000 0.000 -0.817) 0.817 4.366 ( 0.000 0.000 -0.817) 0.817 4.662 ( -0.000 -0.000 0.144) 0.144 4.704 ( -0.000 -0.000 11.204) 11.204 6.044 ( 0.000 0.000 -4.049) 4.049 7.321 ( 0.000 0.000 -0.506) 0.506 7.321 ( 0.000 0.000 -0.506) 0.506 9.538 ( 0.000 0.000 -0.273) 0.273 10.067 ( 0.000 0.000 -0.570) 0.570 10.067 ( 0.000 0.000 -0.570) 0.570 ======================= Grid point 292 (79/84) ======================= q-point: (-0.64 -0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.981 ( 0.000 1.257 0.000) 1.257 1.977 ( -0.000 -18.345 -0.000) 18.345 2.333 ( -0.000 -16.874 -0.000) 16.874 2.450 ( -0.000 -6.693 -0.000) 6.693 2.883 ( -0.000 -2.911 -0.000) 2.911 3.019 ( -0.000 -11.301 -0.000) 11.301 3.178 ( 0.000 1.015 0.000) 1.015 3.766 ( 0.000 3.132 0.000) 3.132 3.964 ( 0.000 0.752 0.000) 0.752 4.127 ( -0.000 -3.880 -0.000) 3.880 4.253 ( -0.000 -0.182 -0.000) 0.182 4.460 ( -0.000 -0.624 -0.000) 0.624 4.878 ( -0.000 -17.831 -0.000) 17.831 4.903 ( -0.000 -10.951 -0.000) 10.951 5.890 ( -0.000 -21.068 -0.000) 21.068 6.075 ( -0.000 -6.354 -0.000) 6.354 6.918 ( 0.000 13.543 0.000) 13.543 7.825 ( -0.000 -14.748 -0.000) 14.748 8.038 ( 0.000 31.853 0.000) 31.853 10.190 ( -0.000 -3.031 -0.000) 3.031 11.740 ( -0.000 -28.455 -0.000) 28.455 ======================= Grid point 294 (80/84) ======================= q-point: (-0.64 -0.36 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.163 ( -4.266 14.104 0.000) 14.735 1.714 ( 9.521 -16.328 -0.000) 18.901 2.026 ( 9.977 -21.193 -0.000) 23.424 2.335 ( 1.218 -5.243 -0.000) 5.383 2.867 ( 0.909 -4.626 -0.000) 4.714 2.911 ( 1.951 1.285 -0.000) 2.336 3.186 ( 1.365 -0.000 -0.000) 1.365 3.777 ( -12.431 0.800 0.000) 12.457 3.811 ( 1.512 1.168 -0.000) 1.911 4.048 ( 2.652 -9.056 -0.000) 9.436 4.189 ( 2.260 -5.606 -0.000) 6.045 4.409 ( -7.145 -4.750 0.000) 8.580 4.808 ( 21.493 6.592 -0.000) 22.481 4.912 ( 13.753 -13.560 -0.000) 19.314 5.415 ( -5.457 -21.793 -0.000) 22.466 5.960 ( 1.259 -5.690 -0.000) 5.828 7.026 ( -10.386 9.472 0.000) 14.057 7.715 ( 11.949 -10.322 -0.000) 15.790 8.519 ( -15.059 29.480 0.000) 33.103 10.289 ( 13.983 -4.243 -0.000) 14.613 11.180 ( 6.972 -30.318 -0.000) 31.109 ======================= Grid point 333 (81/84) ======================= q-point: (-0.59 -0.41 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.219 ( 0.000 22.062 0.000) 22.062 1.609 ( -0.000 -18.525 -0.000) 18.525 1.924 ( -0.000 -24.663 -0.000) 24.663 2.327 ( -0.000 -5.551 -0.000) 5.551 2.861 ( -0.000 -4.436 -0.000) 4.436 2.882 ( 0.000 0.148 0.000) 0.148 3.174 ( 0.000 2.637 0.000) 2.637 3.794 ( -0.000 -0.184 -0.000) 0.184 3.978 ( 0.000 0.634 0.000) 0.634 4.017 ( -0.000 -7.422 -0.000) 7.422 4.164 ( -0.000 -6.677 -0.000) 6.677 4.520 ( 0.000 4.900 0.000) 4.900 4.585 ( -0.000 -11.726 -0.000) 11.726 4.662 ( -0.000 -12.725 -0.000) 12.725 5.471 ( -0.000 -22.236 -0.000) 22.236 5.970 ( -0.000 -3.042 -0.000) 3.042 7.143 ( 0.000 9.314 0.000) 9.314 7.577 ( -0.000 -10.355 -0.000) 10.355 8.675 ( 0.000 32.691 0.000) 32.691 10.132 ( -0.000 -2.692 -0.000) 2.692 11.116 ( -0.000 -34.847 -0.000) 34.847 ======================= Grid point 335 (82/84) ======================= q-point: ( 0.41 0.59 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.431 ( 12.039 -12.039 -0.000) 17.026 1.520 ( -18.717 18.717 0.000) 26.470 1.612 ( 18.263 -18.263 -0.000) 25.828 2.258 ( 2.380 -2.380 -0.000) 3.366 2.827 ( 0.176 -0.176 -0.000) 0.249 2.835 ( 8.925 -8.925 -0.000) 12.622 3.332 ( -13.301 13.301 0.000) 18.810 3.818 ( 1.305 -1.305 -0.000) 1.846 3.829 ( -6.064 6.064 0.000) 8.576 3.880 ( 5.758 -5.758 -0.000) 8.143 4.092 ( 3.715 -3.715 -0.000) 5.254 4.368 ( -0.368 0.368 0.000) 0.521 4.639 ( 13.147 -13.147 -0.000) 18.592 4.871 ( 8.324 -8.324 -0.000) 11.773 5.017 ( 10.929 -10.929 -0.000) 15.457 5.939 ( -3.134 3.134 0.000) 4.432 7.189 ( -7.025 7.025 0.000) 9.935 7.529 ( 8.815 -8.815 -0.000) 12.467 9.038 ( -21.476 21.476 0.000) 30.372 10.193 ( 6.272 -6.272 -0.000) 8.870 10.636 ( 21.754 -21.754 -0.000) 30.765 ======================= Grid point 375 (83/84) ======================= q-point: (-0.55 -0.45 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.289 ( -0.000 -12.991 -0.000) 12.991 1.424 ( -0.000 -23.717 -0.000) 23.717 1.738 ( 0.000 28.300 0.000) 28.300 2.241 ( -0.000 -3.088 -0.000) 3.088 2.707 ( -0.000 -17.065 -0.000) 17.065 2.831 ( 0.000 0.540 0.000) 0.540 3.487 ( 0.000 27.187 0.000) 27.187 3.772 ( -0.000 -1.578 -0.000) 1.578 3.851 ( -0.000 -8.439 -0.000) 8.439 3.988 ( 0.000 0.317 0.000) 0.317 4.049 ( -0.000 -4.390 -0.000) 4.390 4.422 ( -0.000 -5.107 -0.000) 5.107 4.451 ( -0.000 -7.798 -0.000) 7.798 4.604 ( 0.000 3.071 0.000) 3.071 4.999 ( -0.000 -26.044 -0.000) 26.044 5.996 ( 0.000 5.561 0.000) 5.561 7.280 ( 0.000 4.715 0.000) 4.715 7.410 ( -0.000 -6.984 -0.000) 6.984 9.266 ( 0.000 25.316 0.000) 25.316 10.089 ( -0.000 -1.561 -0.000) 1.561 10.433 ( -0.000 -31.768 -0.000) 31.768 ======================= Grid point 418 (84/84) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.152 ( 0.000 0.000 -0.000) 0.000 1.152 ( 0.000 0.000 -0.000) 0.000 2.210 ( 0.000 0.000 -0.000) 0.000 2.210 ( 0.000 0.000 -0.000) 0.000 2.342 ( -0.000 -0.000 0.000) 0.000 2.844 ( 0.000 0.000 -0.000) 0.000 3.753 ( 0.000 0.000 -0.000) 0.000 3.753 ( 0.000 0.000 -0.000) 0.000 3.937 ( 0.000 0.000 -0.000) 0.000 3.991 ( 0.000 0.000 -0.000) 0.000 3.991 ( 0.000 0.000 -0.000) 0.000 4.374 ( 0.000 0.000 -0.000) 0.000 4.374 ( 0.000 0.000 -0.000) 0.000 4.577 ( 0.000 0.000 -0.000) 0.000 4.660 ( 0.000 0.000 -0.000) 0.000 6.088 ( 0.000 0.000 -0.000) 0.000 7.327 ( 0.000 0.000 -0.000) 0.000 7.327 ( 0.000 0.000 -0.000) 0.000 9.541 ( 0.000 0.000 -0.000) 0.000 10.074 ( 0.000 0.000 -0.000) 0.000 10.074 ( 0.000 0.000 -0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/15246 10.0 729.497 729.497 540.448 -0.000 -0.000 0.000 3/15246 20.0 135.359 135.359 65.510 -0.000 -0.000 0.000 3/15246 30.0 50.101 50.101 21.070 -0.000 -0.000 0.000 3/15246 40.0 27.140 27.140 10.557 0.000 -0.000 0.000 3/15246 50.0 18.039 18.039 6.723 0.000 -0.000 0.000 3/15246 60.0 13.485 13.485 4.889 0.000 -0.000 0.000 3/15246 70.0 10.834 10.834 3.845 0.000 -0.000 0.000 3/15246 80.0 9.122 9.122 3.176 0.000 -0.000 0.000 3/15246 90.0 7.929 7.929 2.711 0.000 -0.000 0.000 3/15246 100.0 7.049 7.049 2.369 0.000 -0.000 0.000 3/15246 110.0 6.370 6.370 2.107 0.000 -0.000 0.000 3/15246 120.0 5.829 5.829 1.899 0.000 -0.000 0.000 3/15246 130.0 5.384 5.384 1.730 0.000 -0.000 0.000 3/15246 140.0 5.011 5.011 1.590 0.000 -0.000 0.000 3/15246 150.0 4.691 4.691 1.472 0.000 -0.000 0.000 3/15246 160.0 4.414 4.414 1.370 0.000 -0.000 0.000 3/15246 170.0 4.171 4.171 1.283 0.000 -0.000 0.000 3/15246 180.0 3.954 3.954 1.206 0.000 -0.000 0.000 3/15246 190.0 3.760 3.760 1.138 0.000 -0.000 0.000 3/15246 200.0 3.586 3.586 1.077 0.000 -0.000 0.000 3/15246 210.0 3.427 3.427 1.023 0.000 -0.000 0.000 3/15246 220.0 3.282 3.282 0.974 0.000 -0.000 0.000 3/15246 230.0 3.149 3.149 0.930 0.000 -0.000 0.000 3/15246 240.0 3.027 3.027 0.890 0.000 -0.000 0.000 3/15246 250.0 2.913 2.913 0.853 0.000 -0.000 0.000 3/15246 260.0 2.808 2.808 0.819 0.000 -0.000 0.000 3/15246 270.0 2.711 2.711 0.788 0.000 -0.000 0.000 3/15246 280.0 2.620 2.620 0.759 0.000 -0.000 0.000 3/15246 290.0 2.534 2.534 0.732 0.000 -0.000 0.000 3/15246 300.0 2.455 2.455 0.707 0.000 -0.000 0.000 3/15246 310.0 2.380 2.380 0.684 0.000 -0.000 0.000 3/15246 320.0 2.309 2.309 0.662 0.000 -0.000 0.000 3/15246 330.0 2.243 2.243 0.641 0.000 -0.000 0.000 3/15246 340.0 2.180 2.180 0.622 0.000 -0.000 0.000 3/15246 350.0 2.120 2.120 0.604 0.000 -0.000 0.000 3/15246 360.0 2.064 2.064 0.587 0.000 -0.000 0.000 3/15246 370.0 2.011 2.011 0.571 0.000 -0.000 0.000 3/15246 380.0 1.960 1.960 0.556 0.000 -0.000 0.000 3/15246 390.0 1.912 1.912 0.541 0.000 -0.000 0.000 3/15246 400.0 1.866 1.866 0.528 0.000 -0.000 0.000 3/15246 410.0 1.822 1.822 0.515 0.000 -0.000 0.000 3/15246 420.0 1.780 1.780 0.502 0.000 -0.000 0.000 3/15246 430.0 1.740 1.740 0.490 0.000 -0.000 0.000 3/15246 440.0 1.702 1.702 0.479 0.000 -0.000 0.000 3/15246 450.0 1.665 1.665 0.468 0.000 -0.000 0.000 3/15246 460.0 1.630 1.630 0.458 0.000 -0.000 0.000 3/15246 470.0 1.596 1.596 0.448 0.000 -0.000 0.000 3/15246 480.0 1.564 1.564 0.439 0.000 -0.000 0.000 3/15246 490.0 1.533 1.533 0.430 0.000 -0.000 0.000 3/15246 500.0 1.503 1.503 0.421 0.000 -0.000 0.000 3/15246 510.0 1.474 1.474 0.413 0.000 -0.000 0.000 3/15246 520.0 1.447 1.447 0.405 0.000 -0.000 0.000 3/15246 530.0 1.420 1.420 0.397 0.000 -0.000 0.000 3/15246 540.0 1.395 1.395 0.390 0.000 -0.000 0.000 3/15246 550.0 1.370 1.370 0.383 0.000 -0.000 0.000 3/15246 560.0 1.346 1.346 0.376 0.000 -0.000 0.000 3/15246 570.0 1.323 1.323 0.369 0.000 -0.000 0.000 3/15246 580.0 1.301 1.301 0.363 0.000 -0.000 0.000 3/15246 590.0 1.279 1.279 0.357 0.000 -0.000 0.000 3/15246 600.0 1.258 1.258 0.351 0.000 -0.000 0.000 3/15246 610.0 1.238 1.238 0.345 0.000 -0.000 0.000 3/15246 620.0 1.218 1.218 0.339 0.000 -0.000 0.000 3/15246 630.0 1.199 1.199 0.334 0.000 -0.000 0.000 3/15246 640.0 1.181 1.181 0.329 0.000 -0.000 0.000 3/15246 650.0 1.163 1.163 0.324 0.000 -0.000 0.000 3/15246 660.0 1.146 1.146 0.319 0.000 -0.000 0.000 3/15246 670.0 1.129 1.129 0.314 0.000 -0.000 0.000 3/15246 680.0 1.113 1.113 0.309 0.000 -0.000 0.000 3/15246 690.0 1.097 1.097 0.305 0.000 -0.000 0.000 3/15246 700.0 1.081 1.081 0.300 0.000 -0.000 0.000 3/15246 710.0 1.066 1.066 0.296 0.000 -0.000 0.000 3/15246 720.0 1.052 1.052 0.292 0.000 -0.000 0.000 3/15246 730.0 1.038 1.038 0.288 0.000 -0.000 0.000 3/15246 740.0 1.024 1.024 0.284 0.000 -0.000 0.000 3/15246 750.0 1.010 1.010 0.280 0.000 -0.000 0.000 3/15246 760.0 0.997 0.997 0.277 0.000 -0.000 0.000 3/15246 770.0 0.984 0.984 0.273 0.000 -0.000 0.000 3/15246 780.0 0.972 0.972 0.269 0.000 -0.000 0.000 3/15246 790.0 0.960 0.960 0.266 0.000 -0.000 0.000 3/15246 800.0 0.948 0.948 0.263 0.000 -0.000 0.000 3/15246 810.0 0.936 0.936 0.259 0.000 -0.000 0.000 3/15246 820.0 0.925 0.925 0.256 0.000 -0.000 0.000 3/15246 830.0 0.914 0.914 0.253 0.000 -0.000 0.000 3/15246 840.0 0.903 0.903 0.250 0.000 -0.000 0.000 3/15246 850.0 0.893 0.893 0.247 0.000 -0.000 0.000 3/15246 860.0 0.883 0.883 0.244 0.000 -0.000 0.000 3/15246 870.0 0.873 0.873 0.242 0.000 -0.000 0.000 3/15246 880.0 0.863 0.863 0.239 0.000 -0.000 0.000 3/15246 890.0 0.853 0.853 0.236 0.000 -0.000 0.000 3/15246 900.0 0.844 0.844 0.233 0.000 -0.000 0.000 3/15246 910.0 0.835 0.835 0.231 0.000 -0.000 0.000 3/15246 920.0 0.826 0.826 0.228 0.000 -0.000 0.000 3/15246 930.0 0.817 0.817 0.226 0.000 -0.000 0.000 3/15246 940.0 0.808 0.808 0.224 0.000 -0.000 0.000 3/15246 950.0 0.800 0.800 0.221 0.000 -0.000 0.000 3/15246 960.0 0.792 0.792 0.219 0.000 -0.000 0.000 3/15246 970.0 0.783 0.783 0.217 0.000 -0.000 0.000 3/15246 980.0 0.776 0.776 0.214 0.000 -0.000 0.000 3/15246 990.0 0.768 0.768 0.212 0.000 -0.000 0.000 3/15246 1000.0 0.760 0.760 0.210 0.000 -0.000 0.000 3/15246 Thermal conductivity related properties were written into "kappa-m11166.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:19:14]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|