----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 23:17:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [4 4 1] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) Number of symmetry operations in supercell: 384 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.469110220412132 0.000000000000000 0.000000000000000 b -1.734555110206066 3.004337579405139 0.000000000000000 c 0.000000000000000 0.000000000000000 13.471025590000000 Atomic positions (fractional): *1 Cs 0.33333333333333 0.66666666666667 0.25000000000000 132.905 2 Cs 0.66666666666667 0.33333333333333 0.75000000000000 132.905 *3 Er 0.00000000000000 0.00000000000000 0.00000000000000 167.259 4 Er 0.00000000000000 0.00000000000000 0.50000000000000 167.259 *5 O 0.33333333333333 0.66666666666667 0.58211643935055 15.999 6 O 0.33333333333333 0.66666666666667 0.91788356064945 15.999 7 O 0.66666666666667 0.33333333333333 0.41788356064945 15.999 8 O 0.66666666666667 0.33333333333333 0.08211643935055 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.469110220412132 0.000000000000000 0.000000000000000 b -1.734555110206066 3.004337579405139 0.000000000000000 c 0.000000000000000 0.000000000000000 13.471025590000000 Atomic positions (fractional): *1 Cs 0.33333333333333 0.66666666666667 0.25000000000000 132.905 > 1 2 Cs 0.66666666666667 0.33333333333333 0.75000000000000 132.905 > 2 *3 Er 0.00000000000000 0.00000000000000 0.00000000000000 167.259 > 3 4 Er 0.00000000000000 0.00000000000000 0.50000000000000 167.259 > 4 *5 O 0.33333333333333 0.66666666666667 0.58211643935055 15.999 > 5 6 O 0.33333333333333 0.66666666666667 0.91788356064945 15.999 > 6 7 O 0.66666666666667 0.33333333333333 0.41788356064945 15.999 > 7 8 O 0.66666666666667 0.33333333333333 0.08211643935055 15.999 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.876440881648527 0.000000000000000 0.000000000000000 b -6.938220440824264 12.017350317620556 0.000000000000000 c 0.000000000000000 0.000000000000000 13.471025590000000 Atomic positions (fractional): *1 Cs 0.08333333333333 0.16666666666667 0.25000000000000 132.905 > 1 2 Cs 0.33333333333333 0.16666666666667 0.25000000000000 132.905 > 1 3 Cs 0.58333333333333 0.16666666666667 0.25000000000000 132.905 > 1 4 Cs 0.83333333333333 0.16666666666667 0.25000000000000 132.905 > 1 5 Cs 0.08333333333333 0.41666666666667 0.25000000000000 132.905 > 1 6 Cs 0.33333333333333 0.41666666666667 0.25000000000000 132.905 > 1 7 Cs 0.58333333333333 0.41666666666667 0.25000000000000 132.905 > 1 8 Cs 0.83333333333333 0.41666666666667 0.25000000000000 132.905 > 1 9 Cs 0.08333333333333 0.66666666666667 0.25000000000000 132.905 > 1 10 Cs 0.33333333333333 0.66666666666667 0.25000000000000 132.905 > 1 11 Cs 0.58333333333333 0.66666666666667 0.25000000000000 132.905 > 1 12 Cs 0.83333333333333 0.66666666666667 0.25000000000000 132.905 > 1 13 Cs 0.08333333333333 0.91666666666667 0.25000000000000 132.905 > 1 14 Cs 0.33333333333333 0.91666666666667 0.25000000000000 132.905 > 1 15 Cs 0.58333333333333 0.91666666666667 0.25000000000000 132.905 > 1 16 Cs 0.83333333333333 0.91666666666667 0.25000000000000 132.905 > 1 17 Cs 0.16666666666667 0.08333333333333 0.75000000000000 132.905 > 2 18 Cs 0.41666666666667 0.08333333333333 0.75000000000000 132.905 > 2 19 Cs 0.66666666666667 0.08333333333333 0.75000000000000 132.905 > 2 20 Cs 0.91666666666667 0.08333333333333 0.75000000000000 132.905 > 2 21 Cs 0.16666666666667 0.33333333333333 0.75000000000000 132.905 > 2 22 Cs 0.41666666666667 0.33333333333333 0.75000000000000 132.905 > 2 23 Cs 0.66666666666667 0.33333333333333 0.75000000000000 132.905 > 2 24 Cs 0.91666666666667 0.33333333333333 0.75000000000000 132.905 > 2 25 Cs 0.16666666666667 0.58333333333333 0.75000000000000 132.905 > 2 26 Cs 0.41666666666667 0.58333333333333 0.75000000000000 132.905 > 2 27 Cs 0.66666666666667 0.58333333333333 0.75000000000000 132.905 > 2 28 Cs 0.91666666666667 0.58333333333333 0.75000000000000 132.905 > 2 29 Cs 0.16666666666667 0.83333333333333 0.75000000000000 132.905 > 2 30 Cs 0.41666666666667 0.83333333333333 0.75000000000000 132.905 > 2 31 Cs 0.66666666666667 0.83333333333333 0.75000000000000 132.905 > 2 32 Cs 0.91666666666667 0.83333333333333 0.75000000000000 132.905 > 2 *33 Er 0.00000000000000 0.00000000000000 0.00000000000000 167.259 > 3 34 Er 0.25000000000000 0.00000000000000 0.00000000000000 167.259 > 3 35 Er 0.50000000000000 0.00000000000000 0.00000000000000 167.259 > 3 36 Er 0.75000000000000 0.00000000000000 0.00000000000000 167.259 > 3 37 Er 0.00000000000000 0.25000000000000 0.00000000000000 167.259 > 3 38 Er 0.25000000000000 0.25000000000000 0.00000000000000 167.259 > 3 39 Er 0.50000000000000 0.25000000000000 0.00000000000000 167.259 > 3 40 Er 0.75000000000000 0.25000000000000 0.00000000000000 167.259 > 3 41 Er 0.00000000000000 0.50000000000000 0.00000000000000 167.259 > 3 42 Er 0.25000000000000 0.50000000000000 0.00000000000000 167.259 > 3 43 Er 0.50000000000000 0.50000000000000 0.00000000000000 167.259 > 3 44 Er 0.75000000000000 0.50000000000000 0.00000000000000 167.259 > 3 45 Er 0.00000000000000 0.75000000000000 0.00000000000000 167.259 > 3 46 Er 0.25000000000000 0.75000000000000 0.00000000000000 167.259 > 3 47 Er 0.50000000000000 0.75000000000000 0.00000000000000 167.259 > 3 48 Er 0.75000000000000 0.75000000000000 0.00000000000000 167.259 > 3 49 Er 0.00000000000000 0.00000000000000 0.50000000000000 167.259 > 4 50 Er 0.25000000000000 0.00000000000000 0.50000000000000 167.259 > 4 51 Er 0.50000000000000 0.00000000000000 0.50000000000000 167.259 > 4 52 Er 0.75000000000000 0.00000000000000 0.50000000000000 167.259 > 4 53 Er 0.00000000000000 0.25000000000000 0.50000000000000 167.259 > 4 54 Er 0.25000000000000 0.25000000000000 0.50000000000000 167.259 > 4 55 Er 0.50000000000000 0.25000000000000 0.50000000000000 167.259 > 4 56 Er 0.75000000000000 0.25000000000000 0.50000000000000 167.259 > 4 57 Er 0.00000000000000 0.50000000000000 0.50000000000000 167.259 > 4 58 Er 0.25000000000000 0.50000000000000 0.50000000000000 167.259 > 4 59 Er 0.50000000000000 0.50000000000000 0.50000000000000 167.259 > 4 60 Er 0.75000000000000 0.50000000000000 0.50000000000000 167.259 > 4 61 Er 0.00000000000000 0.75000000000000 0.50000000000000 167.259 > 4 62 Er 0.25000000000000 0.75000000000000 0.50000000000000 167.259 > 4 63 Er 0.50000000000000 0.75000000000000 0.50000000000000 167.259 > 4 64 Er 0.75000000000000 0.75000000000000 0.50000000000000 167.259 > 4 *65 O 0.08333333333333 0.16666666666667 0.58211643935055 15.999 > 5 66 O 0.33333333333333 0.16666666666667 0.58211643935055 15.999 > 5 67 O 0.58333333333333 0.16666666666667 0.58211643935055 15.999 > 5 68 O 0.83333333333333 0.16666666666667 0.58211643935055 15.999 > 5 69 O 0.08333333333333 0.41666666666667 0.58211643935055 15.999 > 5 70 O 0.33333333333333 0.41666666666667 0.58211643935055 15.999 > 5 71 O 0.58333333333333 0.41666666666667 0.58211643935055 15.999 > 5 72 O 0.83333333333333 0.41666666666667 0.58211643935055 15.999 > 5 73 O 0.08333333333333 0.66666666666667 0.58211643935055 15.999 > 5 74 O 0.33333333333333 0.66666666666667 0.58211643935055 15.999 > 5 75 O 0.58333333333333 0.66666666666667 0.58211643935055 15.999 > 5 76 O 0.83333333333333 0.66666666666667 0.58211643935055 15.999 > 5 77 O 0.08333333333333 0.91666666666667 0.58211643935055 15.999 > 5 78 O 0.33333333333333 0.91666666666667 0.58211643935055 15.999 > 5 79 O 0.58333333333333 0.91666666666667 0.58211643935055 15.999 > 5 80 O 0.83333333333333 0.91666666666667 0.58211643935055 15.999 > 5 81 O 0.08333333333333 0.16666666666667 0.91788356064945 15.999 > 6 82 O 0.33333333333333 0.16666666666667 0.91788356064945 15.999 > 6 83 O 0.58333333333333 0.16666666666667 0.91788356064945 15.999 > 6 84 O 0.83333333333333 0.16666666666667 0.91788356064945 15.999 > 6 85 O 0.08333333333333 0.41666666666667 0.91788356064945 15.999 > 6 86 O 0.33333333333333 0.41666666666667 0.91788356064945 15.999 > 6 87 O 0.58333333333333 0.41666666666667 0.91788356064945 15.999 > 6 88 O 0.83333333333333 0.41666666666667 0.91788356064945 15.999 > 6 89 O 0.08333333333333 0.66666666666667 0.91788356064945 15.999 > 6 90 O 0.33333333333333 0.66666666666667 0.91788356064945 15.999 > 6 91 O 0.58333333333333 0.66666666666667 0.91788356064945 15.999 > 6 92 O 0.83333333333333 0.66666666666667 0.91788356064945 15.999 > 6 93 O 0.08333333333333 0.91666666666667 0.91788356064945 15.999 > 6 94 O 0.33333333333333 0.91666666666667 0.91788356064945 15.999 > 6 95 O 0.58333333333333 0.91666666666667 0.91788356064945 15.999 > 6 96 O 0.83333333333333 0.91666666666667 0.91788356064945 15.999 > 6 97 O 0.16666666666667 0.08333333333333 0.41788356064945 15.999 > 7 98 O 0.41666666666667 0.08333333333333 0.41788356064945 15.999 > 7 99 O 0.66666666666667 0.08333333333333 0.41788356064945 15.999 > 7 100 O 0.91666666666667 0.08333333333333 0.41788356064945 15.999 > 7 101 O 0.16666666666667 0.33333333333333 0.41788356064945 15.999 > 7 102 O 0.41666666666667 0.33333333333333 0.41788356064945 15.999 > 7 103 O 0.66666666666667 0.33333333333333 0.41788356064945 15.999 > 7 104 O 0.91666666666667 0.33333333333333 0.41788356064945 15.999 > 7 105 O 0.16666666666667 0.58333333333333 0.41788356064945 15.999 > 7 106 O 0.41666666666667 0.58333333333333 0.41788356064945 15.999 > 7 107 O 0.66666666666667 0.58333333333333 0.41788356064945 15.999 > 7 108 O 0.91666666666667 0.58333333333333 0.41788356064945 15.999 > 7 109 O 0.16666666666667 0.83333333333333 0.41788356064945 15.999 > 7 110 O 0.41666666666667 0.83333333333333 0.41788356064945 15.999 > 7 111 O 0.66666666666667 0.83333333333333 0.41788356064945 15.999 > 7 112 O 0.91666666666667 0.83333333333333 0.41788356064945 15.999 > 7 113 O 0.16666666666667 0.08333333333333 0.08211643935055 15.999 > 8 114 O 0.41666666666667 0.08333333333333 0.08211643935055 15.999 > 8 115 O 0.66666666666667 0.08333333333333 0.08211643935055 15.999 > 8 116 O 0.91666666666667 0.08333333333333 0.08211643935055 15.999 > 8 117 O 0.16666666666667 0.33333333333333 0.08211643935055 15.999 > 8 118 O 0.41666666666667 0.33333333333333 0.08211643935055 15.999 > 8 119 O 0.66666666666667 0.33333333333333 0.08211643935055 15.999 > 8 120 O 0.91666666666667 0.33333333333333 0.08211643935055 15.999 > 8 121 O 0.16666666666667 0.58333333333333 0.08211643935055 15.999 > 8 122 O 0.41666666666667 0.58333333333333 0.08211643935055 15.999 > 8 123 O 0.66666666666667 0.58333333333333 0.08211643935055 15.999 > 8 124 O 0.91666666666667 0.58333333333333 0.08211643935055 15.999 > 8 125 O 0.16666666666667 0.83333333333333 0.08211643935055 15.999 > 8 126 O 0.41666666666667 0.83333333333333 0.08211643935055 15.999 > 8 127 O 0.66666666666667 0.83333333333333 0.08211643935055 15.999 > 8 128 O 0.91666666666667 0.83333333333333 0.08211643935055 15.999 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.2852564 -0.0000000 0.0000000 -0.0000000 4.2852564 0.0000000 0.0000000 0.0000000 4.1989576 -------------------------- Born effective charges -------------------------- 1 Cs 1.1059835 -0.0000000 0.0000000 0.0000000 1.1059835 0.0000000 0.0000000 0.0000000 2.0068335 2 Cs 1.1059835 -0.0000000 0.0000000 0.0000000 1.1059835 0.0000000 0.0000000 0.0000000 2.0068335 3 Er 4.2002728 0.0000000 0.0000000 -0.0000000 4.2002728 0.0000000 0.0000000 0.0000000 2.9057921 4 Er 4.2002728 0.0000000 0.0000000 -0.0000000 4.2002728 0.0000000 0.0000000 0.0000000 2.9057921 5 O -2.6531282 -0.0000000 0.0000000 0.0000000 -2.6531282 0.0000000 0.0000000 0.0000000 -2.4563128 6 O -2.6531282 -0.0000000 0.0000000 0.0000000 -2.6531282 0.0000000 0.0000000 0.0000000 -2.4563128 7 O -2.6531282 -0.0000000 0.0000000 0.0000000 -2.6531282 0.0000000 0.0000000 0.0000000 -2.4563128 8 O -2.6531282 -0.0000000 0.0000000 0.0000000 -2.6531282 0.0000000 0.0000000 0.0000000 -2.4563128 ---------------------------------------------------------------------------- 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: 384/384 Permutation basis: 5136/5136 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 259 Number of blocks in projector: 199 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 123 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 76 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 60 Use standard eigh solver. Tree of FC basis block matrices: - (259, 253), data: False |-- (60, 57), data: True |-- (76, 76), data: True |-- (123, 120), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.008 Solver_block: 80 / 80 - Time: 0.204 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.213 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 384/384 Permutation basis: 5136/5136 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 259 Number of blocks in projector: 199 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 123 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 76 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 60 Use standard eigh solver. Tree of FC basis block matrices: - (259, 253), data: False |-- (60, 57), data: True |-- (76, 76), data: True |-- (123, 120), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 23:17:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:17:53]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [4 4 1] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.469110220412132 0.000000000000000 0.000000000000000 b -1.734555110206066 3.004337579405139 0.000000000000000 c 0.000000000000000 0.000000000000000 13.471025590000000 Atomic positions (fractional): 1 Cs 0.33333333333333 0.66666666666667 0.25000000000000 132.905 2 Cs 0.66666666666667 0.33333333333333 0.75000000000000 132.905 3 Er 0.00000000000000 0.00000000000000 0.00000000000000 167.259 4 Er 0.00000000000000 0.00000000000000 0.50000000000000 167.259 5 O 0.33333333333333 0.66666666666667 0.58211643935055 15.999 6 O 0.33333333333333 0.66666666666667 0.91788356064945 15.999 7 O 0.66666666666667 0.33333333333333 0.41788356064945 15.999 8 O 0.66666666666667 0.33333333333333 0.08211643935055 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.876440881648527 0.000000000000000 0.000000000000000 b -6.938220440824264 12.017350317620556 0.000000000000000 c 0.000000000000000 0.000000000000000 13.471025590000000 Atomic positions (fractional): 1 Cs 0.08333333333333 0.16666666666667 0.25000000000000 132.905 > 1 2 Cs 0.33333333333333 0.16666666666667 0.25000000000000 132.905 > 1 3 Cs 0.58333333333333 0.16666666666667 0.25000000000000 132.905 > 1 4 Cs 0.83333333333333 0.16666666666667 0.25000000000000 132.905 > 1 5 Cs 0.08333333333333 0.41666666666667 0.25000000000000 132.905 > 1 6 Cs 0.33333333333333 0.41666666666667 0.25000000000000 132.905 > 1 7 Cs 0.58333333333333 0.41666666666667 0.25000000000000 132.905 > 1 8 Cs 0.83333333333333 0.41666666666667 0.25000000000000 132.905 > 1 9 Cs 0.08333333333333 0.66666666666667 0.25000000000000 132.905 > 1 10 Cs 0.33333333333333 0.66666666666667 0.25000000000000 132.905 > 1 11 Cs 0.58333333333333 0.66666666666667 0.25000000000000 132.905 > 1 12 Cs 0.83333333333333 0.66666666666667 0.25000000000000 132.905 > 1 13 Cs 0.08333333333333 0.91666666666667 0.25000000000000 132.905 > 1 14 Cs 0.33333333333333 0.91666666666667 0.25000000000000 132.905 > 1 15 Cs 0.58333333333333 0.91666666666667 0.25000000000000 132.905 > 1 16 Cs 0.83333333333333 0.91666666666667 0.25000000000000 132.905 > 1 17 Cs 0.16666666666667 0.08333333333333 0.75000000000000 132.905 > 17 18 Cs 0.41666666666667 0.08333333333333 0.75000000000000 132.905 > 17 19 Cs 0.66666666666667 0.08333333333333 0.75000000000000 132.905 > 17 20 Cs 0.91666666666667 0.08333333333333 0.75000000000000 132.905 > 17 21 Cs 0.16666666666667 0.33333333333333 0.75000000000000 132.905 > 17 22 Cs 0.41666666666667 0.33333333333333 0.75000000000000 132.905 > 17 23 Cs 0.66666666666667 0.33333333333333 0.75000000000000 132.905 > 17 24 Cs 0.91666666666667 0.33333333333333 0.75000000000000 132.905 > 17 25 Cs 0.16666666666667 0.58333333333333 0.75000000000000 132.905 > 17 26 Cs 0.41666666666667 0.58333333333333 0.75000000000000 132.905 > 17 27 Cs 0.66666666666667 0.58333333333333 0.75000000000000 132.905 > 17 28 Cs 0.91666666666667 0.58333333333333 0.75000000000000 132.905 > 17 29 Cs 0.16666666666667 0.83333333333333 0.75000000000000 132.905 > 17 30 Cs 0.41666666666667 0.83333333333333 0.75000000000000 132.905 > 17 31 Cs 0.66666666666667 0.83333333333333 0.75000000000000 132.905 > 17 32 Cs 0.91666666666667 0.83333333333333 0.75000000000000 132.905 > 17 33 Er 0.00000000000000 0.00000000000000 0.00000000000000 167.259 > 33 34 Er 0.25000000000000 0.00000000000000 0.00000000000000 167.259 > 33 35 Er 0.50000000000000 0.00000000000000 0.00000000000000 167.259 > 33 36 Er 0.75000000000000 0.00000000000000 0.00000000000000 167.259 > 33 37 Er 0.00000000000000 0.25000000000000 0.00000000000000 167.259 > 33 38 Er 0.25000000000000 0.25000000000000 0.00000000000000 167.259 > 33 39 Er 0.50000000000000 0.25000000000000 0.00000000000000 167.259 > 33 40 Er 0.75000000000000 0.25000000000000 0.00000000000000 167.259 > 33 41 Er 0.00000000000000 0.50000000000000 0.00000000000000 167.259 > 33 42 Er 0.25000000000000 0.50000000000000 0.00000000000000 167.259 > 33 43 Er 0.50000000000000 0.50000000000000 0.00000000000000 167.259 > 33 44 Er 0.75000000000000 0.50000000000000 0.00000000000000 167.259 > 33 45 Er 0.00000000000000 0.75000000000000 0.00000000000000 167.259 > 33 46 Er 0.25000000000000 0.75000000000000 0.00000000000000 167.259 > 33 47 Er 0.50000000000000 0.75000000000000 0.00000000000000 167.259 > 33 48 Er 0.75000000000000 0.75000000000000 0.00000000000000 167.259 > 33 49 Er 0.00000000000000 0.00000000000000 0.50000000000000 167.259 > 49 50 Er 0.25000000000000 0.00000000000000 0.50000000000000 167.259 > 49 51 Er 0.50000000000000 0.00000000000000 0.50000000000000 167.259 > 49 52 Er 0.75000000000000 0.00000000000000 0.50000000000000 167.259 > 49 53 Er 0.00000000000000 0.25000000000000 0.50000000000000 167.259 > 49 54 Er 0.25000000000000 0.25000000000000 0.50000000000000 167.259 > 49 55 Er 0.50000000000000 0.25000000000000 0.50000000000000 167.259 > 49 56 Er 0.75000000000000 0.25000000000000 0.50000000000000 167.259 > 49 57 Er 0.00000000000000 0.50000000000000 0.50000000000000 167.259 > 49 58 Er 0.25000000000000 0.50000000000000 0.50000000000000 167.259 > 49 59 Er 0.50000000000000 0.50000000000000 0.50000000000000 167.259 > 49 60 Er 0.75000000000000 0.50000000000000 0.50000000000000 167.259 > 49 61 Er 0.00000000000000 0.75000000000000 0.50000000000000 167.259 > 49 62 Er 0.25000000000000 0.75000000000000 0.50000000000000 167.259 > 49 63 Er 0.50000000000000 0.75000000000000 0.50000000000000 167.259 > 49 64 Er 0.75000000000000 0.75000000000000 0.50000000000000 167.259 > 49 65 O 0.08333333333333 0.16666666666667 0.58211643935055 15.999 > 65 66 O 0.33333333333333 0.16666666666667 0.58211643935055 15.999 > 65 67 O 0.58333333333333 0.16666666666667 0.58211643935055 15.999 > 65 68 O 0.83333333333333 0.16666666666667 0.58211643935055 15.999 > 65 69 O 0.08333333333333 0.41666666666667 0.58211643935055 15.999 > 65 70 O 0.33333333333333 0.41666666666667 0.58211643935055 15.999 > 65 71 O 0.58333333333333 0.41666666666667 0.58211643935055 15.999 > 65 72 O 0.83333333333333 0.41666666666667 0.58211643935055 15.999 > 65 73 O 0.08333333333333 0.66666666666667 0.58211643935055 15.999 > 65 74 O 0.33333333333333 0.66666666666667 0.58211643935055 15.999 > 65 75 O 0.58333333333333 0.66666666666667 0.58211643935055 15.999 > 65 76 O 0.83333333333333 0.66666666666667 0.58211643935055 15.999 > 65 77 O 0.08333333333333 0.91666666666667 0.58211643935055 15.999 > 65 78 O 0.33333333333333 0.91666666666667 0.58211643935055 15.999 > 65 79 O 0.58333333333333 0.91666666666667 0.58211643935055 15.999 > 65 80 O 0.83333333333333 0.91666666666667 0.58211643935055 15.999 > 65 81 O 0.08333333333333 0.16666666666667 0.91788356064945 15.999 > 81 82 O 0.33333333333333 0.16666666666667 0.91788356064945 15.999 > 81 83 O 0.58333333333333 0.16666666666667 0.91788356064945 15.999 > 81 84 O 0.83333333333333 0.16666666666667 0.91788356064945 15.999 > 81 85 O 0.08333333333333 0.41666666666667 0.91788356064945 15.999 > 81 86 O 0.33333333333333 0.41666666666667 0.91788356064945 15.999 > 81 87 O 0.58333333333333 0.41666666666667 0.91788356064945 15.999 > 81 88 O 0.83333333333333 0.41666666666667 0.91788356064945 15.999 > 81 89 O 0.08333333333333 0.66666666666667 0.91788356064945 15.999 > 81 90 O 0.33333333333333 0.66666666666667 0.91788356064945 15.999 > 81 91 O 0.58333333333333 0.66666666666667 0.91788356064945 15.999 > 81 92 O 0.83333333333333 0.66666666666667 0.91788356064945 15.999 > 81 93 O 0.08333333333333 0.91666666666667 0.91788356064945 15.999 > 81 94 O 0.33333333333333 0.91666666666667 0.91788356064945 15.999 > 81 95 O 0.58333333333333 0.91666666666667 0.91788356064945 15.999 > 81 96 O 0.83333333333333 0.91666666666667 0.91788356064945 15.999 > 81 97 O 0.16666666666667 0.08333333333333 0.41788356064945 15.999 > 97 98 O 0.41666666666667 0.08333333333333 0.41788356064945 15.999 > 97 99 O 0.66666666666667 0.08333333333333 0.41788356064945 15.999 > 97 100 O 0.91666666666667 0.08333333333333 0.41788356064945 15.999 > 97 101 O 0.16666666666667 0.33333333333333 0.41788356064945 15.999 > 97 102 O 0.41666666666667 0.33333333333333 0.41788356064945 15.999 > 97 103 O 0.66666666666667 0.33333333333333 0.41788356064945 15.999 > 97 104 O 0.91666666666667 0.33333333333333 0.41788356064945 15.999 > 97 105 O 0.16666666666667 0.58333333333333 0.41788356064945 15.999 > 97 106 O 0.41666666666667 0.58333333333333 0.41788356064945 15.999 > 97 107 O 0.66666666666667 0.58333333333333 0.41788356064945 15.999 > 97 108 O 0.91666666666667 0.58333333333333 0.41788356064945 15.999 > 97 109 O 0.16666666666667 0.83333333333333 0.41788356064945 15.999 > 97 110 O 0.41666666666667 0.83333333333333 0.41788356064945 15.999 > 97 111 O 0.66666666666667 0.83333333333333 0.41788356064945 15.999 > 97 112 O 0.91666666666667 0.83333333333333 0.41788356064945 15.999 > 97 113 O 0.16666666666667 0.08333333333333 0.08211643935055 15.999 > 113 114 O 0.41666666666667 0.08333333333333 0.08211643935055 15.999 > 113 115 O 0.66666666666667 0.08333333333333 0.08211643935055 15.999 > 113 116 O 0.91666666666667 0.08333333333333 0.08211643935055 15.999 > 113 117 O 0.16666666666667 0.33333333333333 0.08211643935055 15.999 > 113 118 O 0.41666666666667 0.33333333333333 0.08211643935055 15.999 > 113 119 O 0.66666666666667 0.33333333333333 0.08211643935055 15.999 > 113 120 O 0.91666666666667 0.33333333333333 0.08211643935055 15.999 > 113 121 O 0.16666666666667 0.58333333333333 0.08211643935055 15.999 > 113 122 O 0.41666666666667 0.58333333333333 0.08211643935055 15.999 > 113 123 O 0.66666666666667 0.58333333333333 0.08211643935055 15.999 > 113 124 O 0.91666666666667 0.58333333333333 0.08211643935055 15.999 > 113 125 O 0.16666666666667 0.83333333333333 0.08211643935055 15.999 > 113 126 O 0.41666666666667 0.83333333333333 0.08211643935055 15.999 > 113 127 O 0.66666666666667 0.83333333333333 0.08211643935055 15.999 > 113 128 O 0.91666666666667 0.83333333333333 0.08211643935055 15.999 > 113 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.2852564 -0.0000000 0.0000000 -0.0000000 4.2852564 0.0000000 0.0000000 0.0000000 4.1989576 -------------------------- Born effective charges -------------------------- 1 Cs 1.1059835 -0.0000000 0.0000000 0.0000000 1.1059835 0.0000000 0.0000000 0.0000000 2.0068335 2 Cs 1.1059835 -0.0000000 0.0000000 0.0000000 1.1059835 0.0000000 0.0000000 0.0000000 2.0068335 3 Er 4.2002728 0.0000000 0.0000000 -0.0000000 4.2002728 0.0000000 0.0000000 0.0000000 2.9057921 4 Er 4.2002728 0.0000000 0.0000000 -0.0000000 4.2002728 0.0000000 0.0000000 0.0000000 2.9057921 5 O -2.6531282 -0.0000000 0.0000000 0.0000000 -2.6531282 0.0000000 0.0000000 0.0000000 -2.4563128 6 O -2.6531282 -0.0000000 0.0000000 0.0000000 -2.6531282 0.0000000 0.0000000 0.0000000 -2.4563128 7 O -2.6531282 -0.0000000 0.0000000 0.0000000 -2.6531282 0.0000000 0.0000000 0.0000000 -2.4563128 8 O -2.6531282 -0.0000000 0.0000000 0.0000000 -2.6531282 0.0000000 0.0000000 0.0000000 -2.4563128 ---------------------------------------------------------------------------- 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[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, 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: -0.00000016 (xyx) -0.00000016 (xyx) -0.00000016 (xxy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 23:18:00]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:18:00]------------------------- 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): [4 4 1] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.469110220412132 0.000000000000000 0.000000000000000 b -1.734555110206066 3.004337579405139 0.000000000000000 c 0.000000000000000 0.000000000000000 13.471025590000000 Atomic positions (fractional): 1 Cs 0.33333333333333 0.66666666666667 0.25000000000000 132.905 2 Cs 0.66666666666667 0.33333333333333 0.75000000000000 132.905 3 Er 0.00000000000000 0.00000000000000 0.00000000000000 167.259 4 Er 0.00000000000000 0.00000000000000 0.50000000000000 167.259 5 O 0.33333333333333 0.66666666666667 0.58211643935055 15.999 6 O 0.33333333333333 0.66666666666667 0.91788356064945 15.999 7 O 0.66666666666667 0.33333333333333 0.41788356064945 15.999 8 O 0.66666666666667 0.33333333333333 0.08211643935055 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.876440881648527 0.000000000000000 0.000000000000000 b -6.938220440824264 12.017350317620556 0.000000000000000 c 0.000000000000000 0.000000000000000 13.471025590000000 Atomic positions (fractional): 1 Cs 0.08333333333333 0.16666666666667 0.25000000000000 132.905 > 1 2 Cs 0.33333333333333 0.16666666666667 0.25000000000000 132.905 > 1 3 Cs 0.58333333333333 0.16666666666667 0.25000000000000 132.905 > 1 4 Cs 0.83333333333333 0.16666666666667 0.25000000000000 132.905 > 1 5 Cs 0.08333333333333 0.41666666666667 0.25000000000000 132.905 > 1 6 Cs 0.33333333333333 0.41666666666667 0.25000000000000 132.905 > 1 7 Cs 0.58333333333333 0.41666666666667 0.25000000000000 132.905 > 1 8 Cs 0.83333333333333 0.41666666666667 0.25000000000000 132.905 > 1 9 Cs 0.08333333333333 0.66666666666667 0.25000000000000 132.905 > 1 10 Cs 0.33333333333333 0.66666666666667 0.25000000000000 132.905 > 1 11 Cs 0.58333333333333 0.66666666666667 0.25000000000000 132.905 > 1 12 Cs 0.83333333333333 0.66666666666667 0.25000000000000 132.905 > 1 13 Cs 0.08333333333333 0.91666666666667 0.25000000000000 132.905 > 1 14 Cs 0.33333333333333 0.91666666666667 0.25000000000000 132.905 > 1 15 Cs 0.58333333333333 0.91666666666667 0.25000000000000 132.905 > 1 16 Cs 0.83333333333333 0.91666666666667 0.25000000000000 132.905 > 1 17 Cs 0.16666666666667 0.08333333333333 0.75000000000000 132.905 > 17 18 Cs 0.41666666666667 0.08333333333333 0.75000000000000 132.905 > 17 19 Cs 0.66666666666667 0.08333333333333 0.75000000000000 132.905 > 17 20 Cs 0.91666666666667 0.08333333333333 0.75000000000000 132.905 > 17 21 Cs 0.16666666666667 0.33333333333333 0.75000000000000 132.905 > 17 22 Cs 0.41666666666667 0.33333333333333 0.75000000000000 132.905 > 17 23 Cs 0.66666666666667 0.33333333333333 0.75000000000000 132.905 > 17 24 Cs 0.91666666666667 0.33333333333333 0.75000000000000 132.905 > 17 25 Cs 0.16666666666667 0.58333333333333 0.75000000000000 132.905 > 17 26 Cs 0.41666666666667 0.58333333333333 0.75000000000000 132.905 > 17 27 Cs 0.66666666666667 0.58333333333333 0.75000000000000 132.905 > 17 28 Cs 0.91666666666667 0.58333333333333 0.75000000000000 132.905 > 17 29 Cs 0.16666666666667 0.83333333333333 0.75000000000000 132.905 > 17 30 Cs 0.41666666666667 0.83333333333333 0.75000000000000 132.905 > 17 31 Cs 0.66666666666667 0.83333333333333 0.75000000000000 132.905 > 17 32 Cs 0.91666666666667 0.83333333333333 0.75000000000000 132.905 > 17 33 Er 0.00000000000000 0.00000000000000 0.00000000000000 167.259 > 33 34 Er 0.25000000000000 0.00000000000000 0.00000000000000 167.259 > 33 35 Er 0.50000000000000 0.00000000000000 0.00000000000000 167.259 > 33 36 Er 0.75000000000000 0.00000000000000 0.00000000000000 167.259 > 33 37 Er 0.00000000000000 0.25000000000000 0.00000000000000 167.259 > 33 38 Er 0.25000000000000 0.25000000000000 0.00000000000000 167.259 > 33 39 Er 0.50000000000000 0.25000000000000 0.00000000000000 167.259 > 33 40 Er 0.75000000000000 0.25000000000000 0.00000000000000 167.259 > 33 41 Er 0.00000000000000 0.50000000000000 0.00000000000000 167.259 > 33 42 Er 0.25000000000000 0.50000000000000 0.00000000000000 167.259 > 33 43 Er 0.50000000000000 0.50000000000000 0.00000000000000 167.259 > 33 44 Er 0.75000000000000 0.50000000000000 0.00000000000000 167.259 > 33 45 Er 0.00000000000000 0.75000000000000 0.00000000000000 167.259 > 33 46 Er 0.25000000000000 0.75000000000000 0.00000000000000 167.259 > 33 47 Er 0.50000000000000 0.75000000000000 0.00000000000000 167.259 > 33 48 Er 0.75000000000000 0.75000000000000 0.00000000000000 167.259 > 33 49 Er 0.00000000000000 0.00000000000000 0.50000000000000 167.259 > 49 50 Er 0.25000000000000 0.00000000000000 0.50000000000000 167.259 > 49 51 Er 0.50000000000000 0.00000000000000 0.50000000000000 167.259 > 49 52 Er 0.75000000000000 0.00000000000000 0.50000000000000 167.259 > 49 53 Er 0.00000000000000 0.25000000000000 0.50000000000000 167.259 > 49 54 Er 0.25000000000000 0.25000000000000 0.50000000000000 167.259 > 49 55 Er 0.50000000000000 0.25000000000000 0.50000000000000 167.259 > 49 56 Er 0.75000000000000 0.25000000000000 0.50000000000000 167.259 > 49 57 Er 0.00000000000000 0.50000000000000 0.50000000000000 167.259 > 49 58 Er 0.25000000000000 0.50000000000000 0.50000000000000 167.259 > 49 59 Er 0.50000000000000 0.50000000000000 0.50000000000000 167.259 > 49 60 Er 0.75000000000000 0.50000000000000 0.50000000000000 167.259 > 49 61 Er 0.00000000000000 0.75000000000000 0.50000000000000 167.259 > 49 62 Er 0.25000000000000 0.75000000000000 0.50000000000000 167.259 > 49 63 Er 0.50000000000000 0.75000000000000 0.50000000000000 167.259 > 49 64 Er 0.75000000000000 0.75000000000000 0.50000000000000 167.259 > 49 65 O 0.08333333333333 0.16666666666667 0.58211643935055 15.999 > 65 66 O 0.33333333333333 0.16666666666667 0.58211643935055 15.999 > 65 67 O 0.58333333333333 0.16666666666667 0.58211643935055 15.999 > 65 68 O 0.83333333333333 0.16666666666667 0.58211643935055 15.999 > 65 69 O 0.08333333333333 0.41666666666667 0.58211643935055 15.999 > 65 70 O 0.33333333333333 0.41666666666667 0.58211643935055 15.999 > 65 71 O 0.58333333333333 0.41666666666667 0.58211643935055 15.999 > 65 72 O 0.83333333333333 0.41666666666667 0.58211643935055 15.999 > 65 73 O 0.08333333333333 0.66666666666667 0.58211643935055 15.999 > 65 74 O 0.33333333333333 0.66666666666667 0.58211643935055 15.999 > 65 75 O 0.58333333333333 0.66666666666667 0.58211643935055 15.999 > 65 76 O 0.83333333333333 0.66666666666667 0.58211643935055 15.999 > 65 77 O 0.08333333333333 0.91666666666667 0.58211643935055 15.999 > 65 78 O 0.33333333333333 0.91666666666667 0.58211643935055 15.999 > 65 79 O 0.58333333333333 0.91666666666667 0.58211643935055 15.999 > 65 80 O 0.83333333333333 0.91666666666667 0.58211643935055 15.999 > 65 81 O 0.08333333333333 0.16666666666667 0.91788356064945 15.999 > 81 82 O 0.33333333333333 0.16666666666667 0.91788356064945 15.999 > 81 83 O 0.58333333333333 0.16666666666667 0.91788356064945 15.999 > 81 84 O 0.83333333333333 0.16666666666667 0.91788356064945 15.999 > 81 85 O 0.08333333333333 0.41666666666667 0.91788356064945 15.999 > 81 86 O 0.33333333333333 0.41666666666667 0.91788356064945 15.999 > 81 87 O 0.58333333333333 0.41666666666667 0.91788356064945 15.999 > 81 88 O 0.83333333333333 0.41666666666667 0.91788356064945 15.999 > 81 89 O 0.08333333333333 0.66666666666667 0.91788356064945 15.999 > 81 90 O 0.33333333333333 0.66666666666667 0.91788356064945 15.999 > 81 91 O 0.58333333333333 0.66666666666667 0.91788356064945 15.999 > 81 92 O 0.83333333333333 0.66666666666667 0.91788356064945 15.999 > 81 93 O 0.08333333333333 0.91666666666667 0.91788356064945 15.999 > 81 94 O 0.33333333333333 0.91666666666667 0.91788356064945 15.999 > 81 95 O 0.58333333333333 0.91666666666667 0.91788356064945 15.999 > 81 96 O 0.83333333333333 0.91666666666667 0.91788356064945 15.999 > 81 97 O 0.16666666666667 0.08333333333333 0.41788356064945 15.999 > 97 98 O 0.41666666666667 0.08333333333333 0.41788356064945 15.999 > 97 99 O 0.66666666666667 0.08333333333333 0.41788356064945 15.999 > 97 100 O 0.91666666666667 0.08333333333333 0.41788356064945 15.999 > 97 101 O 0.16666666666667 0.33333333333333 0.41788356064945 15.999 > 97 102 O 0.41666666666667 0.33333333333333 0.41788356064945 15.999 > 97 103 O 0.66666666666667 0.33333333333333 0.41788356064945 15.999 > 97 104 O 0.91666666666667 0.33333333333333 0.41788356064945 15.999 > 97 105 O 0.16666666666667 0.58333333333333 0.41788356064945 15.999 > 97 106 O 0.41666666666667 0.58333333333333 0.41788356064945 15.999 > 97 107 O 0.66666666666667 0.58333333333333 0.41788356064945 15.999 > 97 108 O 0.91666666666667 0.58333333333333 0.41788356064945 15.999 > 97 109 O 0.16666666666667 0.83333333333333 0.41788356064945 15.999 > 97 110 O 0.41666666666667 0.83333333333333 0.41788356064945 15.999 > 97 111 O 0.66666666666667 0.83333333333333 0.41788356064945 15.999 > 97 112 O 0.91666666666667 0.83333333333333 0.41788356064945 15.999 > 97 113 O 0.16666666666667 0.08333333333333 0.08211643935055 15.999 > 113 114 O 0.41666666666667 0.08333333333333 0.08211643935055 15.999 > 113 115 O 0.66666666666667 0.08333333333333 0.08211643935055 15.999 > 113 116 O 0.91666666666667 0.08333333333333 0.08211643935055 15.999 > 113 117 O 0.16666666666667 0.33333333333333 0.08211643935055 15.999 > 113 118 O 0.41666666666667 0.33333333333333 0.08211643935055 15.999 > 113 119 O 0.66666666666667 0.33333333333333 0.08211643935055 15.999 > 113 120 O 0.91666666666667 0.33333333333333 0.08211643935055 15.999 > 113 121 O 0.16666666666667 0.58333333333333 0.08211643935055 15.999 > 113 122 O 0.41666666666667 0.58333333333333 0.08211643935055 15.999 > 113 123 O 0.66666666666667 0.58333333333333 0.08211643935055 15.999 > 113 124 O 0.91666666666667 0.58333333333333 0.08211643935055 15.999 > 113 125 O 0.16666666666667 0.83333333333333 0.08211643935055 15.999 > 113 126 O 0.41666666666667 0.83333333333333 0.08211643935055 15.999 > 113 127 O 0.66666666666667 0.83333333333333 0.08211643935055 15.999 > 113 128 O 0.91666666666667 0.83333333333333 0.08211643935055 15.999 > 113 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.2852564 -0.0000000 0.0000000 -0.0000000 4.2852564 0.0000000 0.0000000 0.0000000 4.1989576 -------------------------- Born effective charges -------------------------- 1 Cs 1.1059835 -0.0000000 0.0000000 0.0000000 1.1059835 0.0000000 0.0000000 0.0000000 2.0068335 2 Cs 1.1059835 -0.0000000 0.0000000 0.0000000 1.1059835 0.0000000 0.0000000 0.0000000 2.0068335 3 Er 4.2002728 0.0000000 0.0000000 -0.0000000 4.2002728 0.0000000 0.0000000 0.0000000 2.9057921 4 Er 4.2002728 0.0000000 0.0000000 -0.0000000 4.2002728 0.0000000 0.0000000 0.0000000 2.9057921 5 O -2.6531282 -0.0000000 0.0000000 0.0000000 -2.6531282 0.0000000 0.0000000 0.0000000 -2.4563128 6 O -2.6531282 -0.0000000 0.0000000 0.0000000 -2.6531282 0.0000000 0.0000000 0.0000000 -2.4563128 7 O -2.6531282 -0.0000000 0.0000000 0.0000000 -2.6531282 0.0000000 0.0000000 0.0000000 -2.4563128 8 O -2.6531282 -0.0000000 0.0000000 0.0000000 -2.6531282 0.0000000 0.0000000 0.0000000 -2.4563128 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000016 (xyx) -0.00000016 (xyx) -0.00000016 (xxy) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 17 17 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.80, Number of G-points: 291, Lambda: 0.17 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/99) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 99 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 1.074 ( 0.000 0.000 0.000) 0.000 1.074 ( 0.000 0.000 0.000) 0.000 1.418 ( 0.000 0.000 0.000) 0.000 1.418 ( 0.000 0.000 0.000) 0.000 1.779 ( 0.000 0.000 0.000) 0.000 1.779 ( 0.000 0.000 0.000) 0.000 2.863 ( 0.000 0.000 0.000) 0.000 3.372 ( 0.000 0.000 0.000) 0.000 3.641 ( 0.000 0.000 0.000) 0.000 6.712 ( 0.000 0.000 0.000) 0.000 6.712 ( 0.000 0.000 0.000) 0.000 6.752 ( 0.000 0.000 0.000) 0.000 6.752 ( 0.000 0.000 0.000) 0.000 9.122 ( 0.000 0.000 0.000) 0.000 10.708 ( 0.000 0.000 0.000) 0.000 10.708 ( 0.000 0.000 0.000) 0.000 10.734 ( 0.000 0.000 0.000) 0.000 10.734 ( 0.000 0.000 0.000) 0.000 14.113 ( 0.000 0.000 0.000) 0.000 14.155 ( 0.000 0.000 0.000) 0.000 14.198 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/99) ======================= q-point: ( 0.06 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.342 ( 15.021 8.673 0.000) 17.345 0.589 ( 25.069 14.474 0.000) 28.947 0.993 ( 42.454 24.511 0.000) 49.022 1.261 ( 14.813 8.552 0.000) 17.105 1.465 ( 4.023 2.323 0.000) 4.646 1.477 ( 29.406 16.978 0.000) 33.956 1.599 ( 14.625 8.444 0.000) 16.888 1.835 ( 4.885 2.820 0.000) 5.640 1.983 ( 16.400 9.469 0.000) 18.938 2.859 ( -0.027 -0.016 0.000) 0.031 3.220 ( -9.711 -5.607 0.000) 11.214 3.639 ( -0.160 -0.092 0.000) 0.185 6.799 ( 7.544 4.355 0.000) 8.711 6.826 ( 6.366 3.676 0.000) 7.351 7.357 ( 48.354 27.917 0.000) 55.834 8.979 ( -11.656 -6.729 0.000) 13.459 10.466 ( -22.529 -13.007 0.000) 26.015 10.677 ( -2.683 -1.549 0.000) 3.098 10.701 ( -2.851 -1.646 0.000) 3.292 10.785 ( 5.973 3.448 0.000) 6.897 13.506 ( -21.432 -12.374 0.000) 24.747 14.025 ( -14.561 -8.407 0.000) 16.813 14.152 ( -0.005 -0.003 0.000) 0.006 14.347 ( 11.968 6.910 0.000) 13.820 ======================= Grid point 2 (3/99) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.676 ( 14.379 8.302 0.000) 16.603 1.115 ( 21.070 12.165 0.000) 24.329 1.591 ( 6.910 3.989 0.000) 7.978 1.658 ( 18.858 10.888 0.000) 21.776 1.878 ( 34.872 20.133 0.000) 40.266 1.992 ( 18.039 10.415 0.000) 20.829 1.995 ( 9.081 5.243 0.000) 10.486 2.149 ( 24.814 14.326 0.000) 28.652 2.502 ( 28.778 16.615 0.000) 33.230 2.896 ( 4.523 2.611 0.000) 5.223 3.090 ( 1.775 1.025 0.000) 2.049 3.635 ( -0.174 -0.100 0.000) 0.201 7.027 ( 11.090 6.403 0.000) 12.806 7.037 ( 12.959 7.482 0.000) 14.964 8.485 ( 44.869 25.905 0.000) 51.810 8.652 ( -15.832 -9.140 0.000) 18.281 9.808 ( -33.285 -19.217 0.000) 38.434 10.594 ( -4.429 -2.557 0.000) 5.114 10.611 ( -4.933 -2.848 0.000) 5.696 10.935 ( 6.499 3.752 0.000) 7.504 12.965 ( -26.064 -15.048 0.000) 30.096 13.586 ( -23.159 -13.371 0.000) 26.741 14.175 ( 2.559 1.477 0.000) 2.955 14.576 ( 8.172 4.718 0.000) 9.436 ======================= Grid point 3 (4/99) ======================= q-point: ( 0.18 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.986 ( 12.895 7.445 0.000) 14.890 1.536 ( 16.212 9.360 0.000) 18.720 1.766 ( 8.287 4.784 0.000) 9.569 2.074 ( 17.454 10.077 0.000) 20.154 2.234 ( 11.721 6.767 0.000) 13.534 2.340 ( 12.364 7.138 0.000) 14.276 2.401 ( -0.693 -0.400 0.000) 0.800 2.569 ( 26.963 15.567 0.000) 31.134 3.103 ( 15.073 8.702 0.000) 17.405 3.240 ( 33.576 19.385 0.000) 38.771 3.439 ( 25.862 14.932 0.000) 29.863 3.635 ( 0.730 0.422 0.000) 0.843 7.307 ( 13.149 7.591 0.000) 15.183 7.359 ( 14.901 8.603 0.000) 17.206 8.290 ( -14.970 -8.643 0.000) 17.286 9.061 ( -30.964 -17.877 0.000) 35.754 9.263 ( 23.118 13.347 0.000) 26.694 10.488 ( -5.756 -3.323 0.000) 6.646 10.489 ( -4.629 -2.673 0.000) 5.345 11.059 ( 4.356 2.515 0.000) 5.030 12.340 ( -28.896 -16.683 0.000) 33.366 13.021 ( -26.043 -15.036 0.000) 30.072 14.274 ( 5.899 3.406 0.000) 6.812 14.721 ( 4.806 2.775 0.000) 5.550 ======================= Grid point 4 (5/99) ======================= q-point: ( 0.24 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.252 ( 10.521 6.074 0.000) 12.148 1.855 ( 12.284 7.092 0.000) 14.184 1.956 ( 8.365 4.830 0.000) 9.660 2.295 ( -6.782 -3.916 0.000) 7.832 2.436 ( 14.476 8.358 0.000) 16.715 2.506 ( 11.933 6.889 0.000) 13.779 2.586 ( 10.389 5.998 0.000) 11.996 3.124 ( 22.406 12.936 0.000) 25.872 3.491 ( 18.068 10.432 0.000) 20.863 3.616 ( -0.544 -0.314 0.000) 0.629 3.988 ( 31.332 18.089 0.000) 36.179 4.102 ( 28.488 16.448 0.000) 32.895 7.605 ( 13.040 7.529 0.000) 15.057 7.690 ( 14.144 8.166 0.000) 16.333 8.003 ( -9.845 -5.684 0.000) 11.368 8.469 ( -20.361 -11.756 0.000) 23.511 9.579 ( 6.599 3.810 0.000) 7.620 10.358 ( -5.669 -3.273 0.000) 6.547 10.393 ( -3.842 -2.218 0.000) 4.436 11.130 ( 1.934 1.117 0.000) 2.233 11.672 ( -29.872 -17.247 0.000) 34.493 12.440 ( -24.755 -14.293 0.000) 28.585 14.415 ( 5.860 3.383 0.000) 6.766 14.799 ( 2.199 1.269 0.000) 2.539 ======================= Grid point 5 (6/99) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.458 ( 7.675 4.431 0.000) 8.862 2.099 ( 9.337 5.391 0.000) 10.781 2.132 ( -7.245 -4.183 0.000) 8.365 2.137 ( 7.524 4.344 0.000) 8.688 2.726 ( 11.213 6.474 0.000) 12.948 2.759 ( 10.221 5.901 0.000) 11.802 2.823 ( 10.276 5.933 0.000) 11.865 3.583 ( 18.111 10.456 0.000) 20.913 3.587 ( -2.181 -1.259 0.000) 2.518 3.868 ( 14.580 8.418 0.000) 16.836 4.631 ( 25.297 14.605 0.000) 29.210 4.695 ( 23.431 13.528 0.000) 27.056 7.864 ( -2.290 -1.322 0.000) 2.644 7.893 ( 12.468 7.198 0.000) 14.396 7.997 ( 13.168 7.603 0.000) 15.206 8.173 ( -5.460 -3.152 0.000) 6.304 9.638 ( -0.041 -0.024 0.000) 0.047 10.230 ( -5.847 -3.376 0.000) 6.751 10.309 ( -3.826 -2.209 0.000) 4.417 11.005 ( -28.818 -16.638 0.000) 33.276 11.153 ( 0.325 0.188 0.000) 0.376 11.922 ( -20.807 -12.013 0.000) 24.026 14.513 ( 2.491 1.438 0.000) 2.876 14.824 ( 0.060 0.035 0.000) 0.069 ======================= Grid point 6 (7/99) ======================= q-point: ( 0.35 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.598 ( 4.598 2.655 0.000) 5.310 1.982 ( -5.613 -3.240 0.000) 6.481 2.277 ( 6.400 3.695 0.000) 7.390 2.294 ( 6.276 3.623 0.000) 7.247 2.943 ( 7.994 4.616 0.000) 9.231 2.962 ( 7.631 4.406 0.000) 8.811 3.025 ( 7.008 4.046 0.000) 8.092 3.515 ( -4.156 -2.400 0.000) 4.799 3.940 ( 13.366 7.717 0.000) 15.433 4.137 ( 9.221 5.324 0.000) 10.647 5.128 ( 18.718 10.807 0.000) 21.613 5.152 ( 16.910 9.763 0.000) 19.526 7.894 ( 4.420 2.552 0.000) 5.103 8.173 ( 12.272 7.085 0.000) 14.171 8.218 ( 8.793 5.076 0.000) 10.153 8.293 ( 13.136 7.584 0.000) 15.168 9.619 ( -1.205 -0.695 0.000) 1.391 10.087 ( -6.871 -3.967 0.000) 7.934 10.207 ( -5.440 -3.141 0.000) 6.282 10.384 ( -25.849 -14.924 0.000) 29.848 11.154 ( -0.071 -0.041 0.000) 0.081 11.507 ( -15.833 -9.141 0.000) 18.282 14.525 ( -1.255 -0.724 0.000) 1.449 14.806 ( -1.490 -0.860 0.000) 1.720 ======================= Grid point 7 (8/99) ======================= q-point: ( 0.41 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.659 ( 0.731 0.422 0.000) 0.844 1.896 ( -1.738 -1.003 0.000) 2.007 2.391 ( 3.792 2.189 0.000) 4.379 2.413 ( 4.119 2.378 0.000) 4.756 3.088 ( 4.823 2.784 0.000) 5.569 3.101 ( 4.697 2.712 0.000) 5.423 3.130 ( 2.449 1.414 0.000) 2.828 3.411 ( -4.554 -2.629 0.000) 5.259 4.185 ( 8.250 4.763 0.000) 9.526 4.295 ( 5.008 2.891 0.000) 5.783 5.460 ( 10.396 6.002 0.000) 12.004 5.477 ( 12.035 6.949 0.000) 13.897 8.027 ( 6.401 3.696 0.000) 7.391 8.440 ( 10.984 6.341 0.000) 12.683 8.522 ( 16.839 9.722 0.000) 19.445 8.584 ( 12.130 7.004 0.000) 14.007 9.594 ( -0.916 -0.529 0.000) 1.058 9.843 ( -21.923 -12.657 0.000) 25.315 9.922 ( -7.361 -4.250 0.000) 8.500 10.063 ( -6.935 -4.004 0.000) 8.008 11.156 ( 0.253 0.146 0.000) 0.292 11.208 ( -10.443 -6.029 0.000) 12.058 14.473 ( -2.864 -1.654 0.000) 3.307 14.765 ( -1.884 -1.088 0.000) 2.175 ======================= Grid point 8 (9/99) ======================= q-point: ( 0.47 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.651 ( -0.609 -0.351 0.000) 0.703 1.888 ( 0.260 0.150 0.000) 0.301 2.449 ( 1.290 0.745 0.000) 1.489 2.476 ( 1.403 0.810 0.000) 1.620 3.155 ( 0.261 0.151 0.000) 0.302 3.161 ( 1.619 0.935 0.000) 1.869 3.173 ( 1.588 0.917 0.000) 1.833 3.331 ( -2.034 -1.174 0.000) 2.349 4.311 ( 2.833 1.636 0.000) 3.271 4.369 ( 1.610 0.929 0.000) 1.859 5.619 ( 3.576 2.065 0.000) 4.129 5.663 ( 4.245 2.451 0.000) 4.902 8.141 ( 2.930 1.692 0.000) 3.384 8.635 ( 5.132 2.963 0.000) 5.926 8.802 ( 5.856 3.381 0.000) 6.762 8.927 ( 17.820 10.288 0.000) 20.576 9.387 ( -18.330 -10.583 0.000) 21.165 9.579 ( -0.385 -0.222 0.000) 0.444 9.784 ( -3.846 -2.220 0.000) 4.441 9.926 ( -4.006 -2.313 0.000) 4.625 11.044 ( -3.824 -2.208 0.000) 4.415 11.162 ( 0.243 0.140 0.000) 0.281 14.419 ( -1.450 -0.837 0.000) 1.674 14.732 ( -0.854 -0.493 0.000) 0.986 ======================= Grid point 18 (10/99) ======================= q-point: ( 0.06 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.587 ( 8.426 14.594 0.000) 16.852 0.995 ( 13.349 23.121 0.000) 26.698 1.554 ( 11.175 19.356 0.000) 22.350 1.555 ( 4.617 7.997 0.000) 9.235 1.657 ( 20.766 35.967 0.000) 41.531 1.874 ( 10.312 17.860 0.000) 20.623 1.948 ( 4.980 8.625 0.000) 9.960 1.978 ( 16.657 28.850 0.000) 33.314 2.331 ( 14.692 25.447 0.000) 29.384 2.875 ( 1.430 2.478 0.000) 2.861 3.095 ( -2.133 -3.694 0.000) 4.265 3.636 ( -0.117 -0.203 0.000) 0.235 6.969 ( 6.143 10.640 0.000) 12.286 6.970 ( 7.320 12.678 0.000) 14.640 8.193 ( 28.309 49.032 0.000) 56.618 8.747 ( -9.061 -15.695 0.000) 18.123 10.014 ( -18.231 -31.577 0.000) 36.462 10.623 ( -2.199 -3.809 0.000) 4.398 10.627 ( -2.948 -5.106 0.000) 5.895 10.892 ( 3.759 6.511 0.000) 7.519 13.122 ( -14.299 -24.767 0.000) 28.598 13.724 ( -12.292 -21.290 0.000) 24.584 14.162 ( 0.865 1.498 0.000) 1.730 14.520 ( 5.098 8.829 0.000) 10.195 ======================= Grid point 19 (11/99) ======================= q-point: ( 0.12 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.879 ( 10.242 11.731 0.000) 15.573 1.423 ( 12.860 17.578 0.000) 21.780 1.721 ( 5.702 8.894 0.000) 10.565 1.956 ( 13.314 18.272 0.000) 22.608 2.162 ( 8.171 11.668 0.000) 14.245 2.221 ( 11.444 11.847 0.000) 16.472 2.335 ( 22.314 24.644 0.000) 33.245 2.375 ( 5.288 5.373 0.000) 7.539 2.945 ( 24.319 27.138 0.000) 36.440 3.005 ( 9.480 9.713 0.000) 13.573 3.242 ( 15.355 16.799 0.000) 22.760 3.632 ( -0.052 -0.168 0.000) 0.176 7.224 ( 9.439 13.253 0.000) 16.271 7.271 ( 10.767 15.967 0.000) 19.258 8.411 ( -12.051 -14.241 0.000) 18.656 9.036 ( 23.906 26.336 0.000) 35.568 9.325 ( -25.481 -28.620 0.000) 38.319 10.515 ( -3.517 -6.230 0.000) 7.154 10.536 ( -3.751 -3.243 0.000) 4.959 11.012 ( 4.073 3.679 0.000) 5.489 12.577 ( -21.316 -23.599 0.000) 31.801 13.236 ( -19.358 -21.452 0.000) 28.895 14.224 ( 3.658 3.498 0.000) 5.061 14.663 ( 4.507 3.493 0.000) 5.702 ======================= Grid point 20 (12/99) ======================= q-point: ( 0.18 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.152 ( 9.650 9.087 0.000) 13.255 1.770 ( 10.132 13.755 0.000) 17.084 1.914 ( 5.855 10.081 0.000) 11.658 2.332 ( 5.986 8.886 0.000) 10.714 2.356 ( 1.181 2.858 0.000) 3.092 2.433 ( 8.908 12.957 0.000) 15.723 2.483 ( 9.300 7.826 0.000) 12.155 2.902 ( 20.552 17.750 0.000) 27.156 3.320 ( 15.056 13.170 0.000) 20.003 3.621 ( -0.127 0.354 0.000) 0.377 3.679 ( 28.528 24.485 0.000) 37.595 3.827 ( 25.004 21.542 0.000) 33.004 7.527 ( 9.741 14.401 0.000) 17.387 7.620 ( 10.260 17.570 0.000) 20.346 8.095 ( -10.025 -10.664 0.000) 14.636 8.670 ( -21.341 -21.001 0.000) 29.941 9.493 ( 10.503 9.315 0.000) 14.038 10.394 ( -3.737 -5.599 0.000) 6.731 10.442 ( -4.061 -2.066 0.000) 4.556 11.094 ( 2.929 0.747 0.000) 3.023 11.955 ( -25.248 -22.050 0.000) 33.521 12.682 ( -21.866 -18.814 0.000) 28.846 14.342 ( 5.706 3.058 0.000) 6.474 14.743 ( 3.573 -0.821 0.000) 3.666 ======================= Grid point 21 (13/99) ======================= q-point: ( 0.24 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.377 ( 7.848 6.470 0.000) 10.171 2.043 ( 7.500 11.756 0.000) 13.945 2.108 ( 4.973 10.501 0.000) 11.619 2.198 ( -6.258 -5.776 0.000) 8.517 2.668 ( 8.676 14.977 0.000) 17.308 2.699 ( 9.164 9.999 0.000) 13.563 2.722 ( 8.230 10.336 0.000) 13.212 3.383 ( 18.341 12.990 0.000) 22.475 3.606 ( -1.306 -0.874 0.000) 1.571 3.706 ( 15.116 11.014 0.000) 18.703 4.358 ( 25.669 19.249 0.000) 32.084 4.447 ( 23.588 18.233 0.000) 29.813 7.819 ( 8.453 12.846 0.000) 15.378 7.881 ( -3.391 -4.648 0.000) 5.753 7.956 ( 7.170 16.829 0.000) 18.293 8.241 ( -9.835 -10.031 0.000) 14.048 9.634 ( 1.577 1.747 0.000) 2.353 10.280 ( -4.235 -3.957 0.000) 5.796 10.361 ( -3.899 -0.822 0.000) 3.985 11.129 ( 1.735 -1.267 0.000) 2.149 11.305 ( -26.758 -19.744 0.000) 33.254 12.150 ( -20.868 -14.767 0.000) 25.564 14.451 ( 4.850 -0.075 0.000) 4.851 14.773 ( 2.846 -4.006 0.000) 4.914 ======================= Grid point 22 (14/99) ======================= q-point: ( 0.29 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.543 ( 5.540 4.072 0.000) 6.875 2.039 ( -5.797 -5.173 0.000) 7.770 2.256 ( 4.711 10.516 0.000) 11.522 2.283 ( 3.447 10.300 0.000) 10.862 2.927 ( 5.210 13.850 0.000) 14.798 2.935 ( 8.628 5.309 0.000) 10.131 2.946 ( 5.011 13.099 0.000) 14.024 3.555 ( -3.119 -2.064 0.000) 3.740 3.775 ( 15.159 8.753 0.000) 17.504 4.019 ( 11.190 6.741 0.000) 13.063 4.912 ( 20.457 13.774 0.000) 24.662 4.961 ( 18.569 13.290 0.000) 22.835 7.841 ( 2.756 -0.629 0.000) 2.827 8.018 ( 8.198 -0.415 0.000) 8.209 8.206 ( 4.350 12.067 0.000) 12.827 8.253 ( 6.950 17.713 0.000) 19.027 9.632 ( -1.214 -0.719 0.000) 1.411 10.163 ( -6.172 -2.865 0.000) 6.804 10.281 ( -5.347 -0.262 0.000) 5.354 10.678 ( -25.842 -16.244 0.000) 30.524 11.136 ( 1.184 -1.879 0.000) 2.221 11.698 ( -17.612 -10.498 0.000) 20.504 14.494 ( 2.167 -3.461 0.000) 4.084 14.765 ( 2.032 -5.930 0.000) 6.269 ======================= Grid point 23 (15/99) ======================= q-point: ( 0.35 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.641 ( 2.491 1.724 0.000) 3.029 1.916 ( -3.155 -3.436 0.000) 4.665 2.407 ( 1.565 9.480 0.000) 9.608 2.423 ( 1.642 9.345 0.000) 9.489 3.084 ( 4.250 3.057 0.000) 5.235 3.115 ( 1.593 12.746 0.000) 12.846 3.133 ( 1.970 11.978 0.000) 12.139 3.463 ( -4.579 -2.711 0.000) 5.321 4.065 ( 11.143 4.844 0.000) 12.150 4.219 ( 7.051 2.870 0.000) 7.613 5.322 ( 14.903 8.667 0.000) 17.240 5.333 ( 12.796 8.532 0.000) 15.380 7.944 ( 7.039 2.810 0.000) 7.579 8.221 ( 16.304 0.295 0.000) 16.306 8.468 ( 7.560 16.869 0.000) 18.485 8.537 ( 6.814 16.059 0.000) 17.444 9.605 ( -0.655 -0.576 0.000) 0.872 9.983 ( -11.765 -7.433 0.000) 13.916 10.148 ( -20.095 -7.445 0.000) 21.430 10.161 ( -8.102 -1.286 0.000) 8.203 11.140 ( 1.189 -1.285 0.000) 1.751 11.353 ( -13.266 -6.327 0.000) 14.697 14.465 ( -0.140 -5.188 0.000) 5.190 14.731 ( 1.403 -6.545 0.000) 6.694 ======================= Grid point 24 (16/99) ======================= q-point: ( 0.41 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.659 ( -0.604 -0.298 0.000) 0.673 1.874 ( 0.519 -1.285 0.000) 1.386 2.496 ( -1.307 8.401 0.000) 8.502 2.515 ( -0.818 7.797 0.000) 7.840 3.145 ( 1.242 0.653 0.000) 1.403 3.231 ( -1.905 11.411 0.000) 11.569 3.245 ( -2.269 11.445 0.000) 11.668 3.364 ( -3.813 -1.848 0.000) 4.237 4.245 ( 6.474 1.276 0.000) 6.599 4.325 ( 4.007 0.065 0.000) 4.007 5.562 ( 6.760 4.112 0.000) 7.912 5.583 ( 8.548 3.648 0.000) 9.293 8.092 ( 5.656 3.086 0.000) 6.443 8.526 ( 15.464 3.035 0.000) 15.759 8.764 ( 9.942 11.787 0.000) 15.420 8.777 ( 4.840 10.916 0.000) 11.941 9.610 ( -18.103 -7.135 0.000) 19.458 9.614 ( 0.245 3.501 0.000) 3.510 9.882 ( -10.132 -1.815 0.000) 10.294 9.990 ( -8.515 -3.644 0.000) 9.262 11.131 ( -8.093 -1.718 0.000) 8.273 11.151 ( 1.050 -0.578 0.000) 1.199 14.407 ( -0.303 -4.796 0.000) 4.805 14.693 ( 1.650 -6.058 0.000) 6.279 ======================= Grid point 25 (17/99) ======================= q-point: ( 0.47 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.647 ( 0.005 -0.010 0.000) 0.011 1.878 ( 0.693 -1.200 0.000) 1.386 2.527 ( -4.037 6.993 0.000) 8.075 2.546 ( -3.559 6.165 0.000) 7.118 3.156 ( -0.002 0.003 0.000) 0.003 3.273 ( -5.927 10.265 0.000) 11.854 3.282 ( -5.741 9.945 0.000) 11.483 3.317 ( 0.158 -0.274 0.000) 0.316 4.307 ( 1.171 -2.028 0.000) 2.341 4.359 ( 1.154 -2.000 0.000) 2.309 5.640 ( 0.057 -0.099 0.000) 0.114 5.675 ( 0.771 -1.336 0.000) 1.543 8.160 ( -0.186 0.322 0.000) 0.372 8.700 ( -1.565 2.710 0.000) 3.129 8.878 ( -2.100 3.638 0.000) 4.200 8.953 ( 6.661 -11.538 0.000) 13.323 9.370 ( -8.202 14.207 0.000) 16.405 9.657 ( -4.861 8.419 0.000) 9.721 9.771 ( -0.025 0.044 0.000) 0.051 9.868 ( 2.038 -3.530 0.000) 4.076 11.052 ( -1.666 2.885 0.000) 3.331 11.158 ( 0.377 -0.652 0.000) 0.753 14.378 ( 1.855 -3.212 0.000) 3.709 14.676 ( 2.940 -5.092 0.000) 5.880 ======================= Grid point 37 (18/99) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.113 ( 6.786 11.754 0.000) 13.572 1.757 ( 9.293 16.096 0.000) 18.586 1.922 ( 6.457 11.184 0.000) 12.915 2.330 ( 11.076 19.183 0.000) 22.151 2.361 ( -2.847 -4.931 0.000) 5.694 2.419 ( 6.852 11.868 0.000) 13.704 2.447 ( 7.799 13.508 0.000) 15.598 2.809 ( 13.529 23.433 0.000) 27.058 3.255 ( 9.364 16.220 0.000) 18.729 3.547 ( 18.611 32.236 0.000) 37.223 3.628 ( -0.184 -0.319 0.000) 0.369 3.711 ( 16.408 28.419 0.000) 32.815 7.521 ( 9.433 16.339 0.000) 18.867 7.630 ( 11.366 19.686 0.000) 22.732 8.128 ( -7.976 -13.815 0.000) 15.952 8.753 ( -16.186 -28.036 0.000) 32.373 9.441 ( 8.459 14.652 0.000) 16.918 10.393 ( -3.328 -5.764 0.000) 6.656 10.470 ( -1.921 -3.327 0.000) 3.841 11.067 ( 1.073 1.858 0.000) 2.145 12.066 ( -16.235 -28.119 0.000) 32.469 12.781 ( -14.023 -24.289 0.000) 28.047 14.305 ( 2.532 4.386 0.000) 5.064 14.702 ( 0.276 0.479 0.000) 0.553 ======================= Grid point 38 (19/99) ======================= q-point: ( 0.18 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.327 ( 6.525 8.536 0.000) 10.744 2.051 ( 7.662 14.612 0.000) 16.499 2.144 ( 5.515 12.916 0.000) 14.044 2.231 ( -4.926 -6.861 0.000) 8.446 2.627 ( 7.634 8.396 0.000) 11.348 2.690 ( 9.315 18.564 0.000) 20.770 2.742 ( 7.854 16.449 0.000) 18.228 3.244 ( 14.377 16.796 0.000) 22.109 3.596 ( 11.913 14.361 0.000) 18.659 3.615 ( -0.779 -0.829 0.000) 1.137 4.171 ( 20.907 25.267 0.000) 32.795 4.281 ( 19.272 23.801 0.000) 30.625 7.823 ( 7.000 13.094 0.000) 14.848 7.891 ( -4.709 -7.567 0.000) 8.913 8.018 ( 8.653 20.163 0.000) 21.941 8.298 ( -10.250 -14.086 0.000) 17.421 9.623 ( 2.850 4.026 0.000) 4.932 10.298 ( -2.422 -3.521 0.000) 4.273 10.413 ( -2.382 -0.538 0.000) 2.442 11.085 ( 1.005 -1.565 0.000) 1.860 11.494 ( -20.292 -24.730 0.000) 31.990 12.308 ( -16.209 -18.897 0.000) 24.896 14.379 ( 2.985 0.583 0.000) 3.041 14.689 ( 0.812 -4.458 0.000) 4.531 ======================= Grid point 39 (20/99) ======================= q-point: ( 0.24 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.497 ( 5.261 5.560 0.000) 7.655 2.075 ( -5.288 -6.564 0.000) 8.429 2.302 ( 5.105 14.313 0.000) 15.196 2.353 ( 3.360 13.987 0.000) 14.385 2.844 ( 8.580 6.837 0.000) 10.971 3.003 ( 5.932 18.651 0.000) 19.572 3.019 ( 5.264 17.220 0.000) 18.006 3.579 ( -2.033 -1.834 0.000) 2.738 3.619 ( 13.716 10.824 0.000) 17.472 3.908 ( 10.585 9.404 0.000) 14.159 4.726 ( 19.023 17.895 0.000) 26.117 4.799 ( 17.504 17.307 0.000) 24.615 7.795 ( 0.488 -2.783 0.000) 2.825 7.894 ( 1.658 -6.979 0.000) 7.173 8.277 ( 4.201 14.943 0.000) 15.522 8.352 ( 5.889 21.372 0.000) 22.169 9.645 ( -1.119 -0.882 0.000) 1.424 10.234 ( -3.610 -0.204 0.000) 3.616 10.378 ( -3.809 3.196 0.000) 4.973 10.911 ( -21.841 -20.151 0.000) 29.717 11.080 ( 1.749 -3.751 0.000) 4.139 11.875 ( -16.033 -13.152 0.000) 20.737 14.409 ( 2.459 -3.978 0.000) 4.677 14.650 ( 2.061 -8.133 0.000) 8.390 ======================= Grid point 40 (21/99) ======================= q-point: ( 0.29 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.613 ( 3.401 3.045 0.000) 4.565 1.935 ( -4.055 -5.322 0.000) 6.691 2.499 ( 1.818 13.939 0.000) 14.057 2.526 ( 0.671 14.104 0.000) 14.120 3.027 ( 6.131 4.038 0.000) 7.341 3.249 ( 1.649 17.800 0.000) 17.876 3.257 ( 2.289 18.172 0.000) 18.316 3.512 ( -3.608 -1.561 0.000) 3.931 3.916 ( 11.801 5.536 0.000) 13.035 4.127 ( 7.304 4.231 0.000) 8.441 5.158 ( 15.212 10.942 0.000) 18.738 5.202 ( 13.578 10.862 0.000) 17.389 7.854 ( 6.157 2.259 0.000) 6.558 7.947 ( 12.311 -4.334 0.000) 13.052 8.535 ( 5.667 17.675 0.000) 18.561 8.635 ( 3.745 19.528 0.000) 19.884 9.602 ( -0.892 -2.607 0.000) 2.755 10.131 ( -9.915 -1.689 0.000) 10.057 10.319 ( -8.361 4.662 0.000) 9.572 10.396 ( -18.961 -10.243 0.000) 21.551 11.082 ( 2.930 -3.520 0.000) 4.580 11.517 ( -13.743 -7.980 0.000) 15.892 14.389 ( 1.519 -6.772 0.000) 6.940 14.604 ( 3.109 -10.019 0.000) 10.491 ======================= Grid point 41 (22/99) ======================= q-point: ( 0.35 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.664 ( 0.266 0.558 0.000) 0.618 1.851 ( -0.492 -3.095 0.000) 3.133 2.634 ( -1.478 12.905 0.000) 12.990 2.647 ( -2.298 13.401 0.000) 13.596 3.126 ( 2.411 1.877 0.000) 3.055 3.362 ( -2.290 2.655 0.000) 3.506 3.441 ( -2.211 18.596 0.000) 18.727 3.479 ( -4.707 13.736 0.000) 14.520 4.124 ( 8.797 1.169 0.000) 8.874 4.247 ( 4.703 0.006 0.000) 4.703 5.456 ( 10.864 4.707 0.000) 11.840 5.472 ( 9.071 5.148 0.000) 10.430 8.015 ( 7.571 4.791 0.000) 8.960 8.206 ( 20.069 -1.374 0.000) 20.116 8.781 ( 4.513 12.082 0.000) 12.897 8.847 ( 1.573 13.512 0.000) 13.603 9.598 ( 3.143 -0.453 0.000) 3.176 9.833 ( -14.439 -7.055 0.000) 16.070 10.112 ( -15.822 4.880 0.000) 16.557 10.177 ( -13.086 3.812 0.000) 13.630 11.107 ( 2.910 -1.930 0.000) 3.492 11.264 ( -9.638 -2.825 0.000) 10.044 14.340 ( 1.068 -7.047 0.000) 7.127 14.563 ( 3.832 -10.265 0.000) 10.957 ======================= Grid point 42 (23/99) ======================= q-point: ( 0.41 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.652 ( -0.737 -0.308 0.000) 0.799 1.843 ( 1.449 -1.967 0.000) 2.443 2.701 ( -4.304 10.808 0.000) 11.634 2.709 ( -5.457 12.661 0.000) 13.787 3.159 ( 0.098 1.107 0.000) 1.111 3.317 ( -1.182 -1.487 0.000) 1.899 3.539 ( -7.423 17.891 0.000) 19.370 3.543 ( -8.316 18.483 0.000) 20.267 4.235 ( 4.692 -2.174 0.000) 5.171 4.295 ( 3.036 -3.108 0.000) 4.344 5.609 ( 3.881 0.374 0.000) 3.899 5.613 ( 5.181 -0.738 0.000) 5.234 8.157 ( 2.835 3.775 0.000) 4.722 8.551 ( 20.576 -1.223 0.000) 20.612 8.827 ( -5.212 -5.030 0.000) 7.244 8.941 ( -0.816 5.114 0.000) 5.179 9.685 ( -0.992 7.242 0.000) 7.309 9.711 ( 8.253 1.914 0.000) 8.472 9.875 ( -19.317 8.661 0.000) 21.170 9.971 ( -15.514 6.159 0.000) 16.691 11.132 ( 1.669 -1.358 0.000) 2.152 11.138 ( -4.832 2.114 0.000) 5.274 14.300 ( 1.966 -5.747 0.000) 6.074 14.537 ( 4.727 -9.601 0.000) 10.701 ======================= Grid point 55 (24/99) ======================= q-point: ( 0.18 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.479 ( 3.931 6.809 0.000) 7.863 2.088 ( -4.309 -7.463 0.000) 8.617 2.333 ( 8.099 14.029 0.000) 16.199 2.401 ( 7.483 12.961 0.000) 14.966 2.799 ( 5.220 9.041 0.000) 10.440 3.050 ( 10.319 17.874 0.000) 20.639 3.065 ( 9.333 16.165 0.000) 18.665 3.550 ( 8.255 14.299 0.000) 16.511 3.588 ( -1.156 -2.002 0.000) 2.312 3.862 ( 7.181 12.437 0.000) 14.361 4.647 ( 13.124 22.732 0.000) 26.249 4.731 ( 12.441 21.548 0.000) 24.881 7.776 ( -1.674 -2.899 0.000) 3.347 7.843 ( -4.369 -7.567 0.000) 8.738 8.320 ( 7.599 13.161 0.000) 15.197 8.415 ( 10.917 18.909 0.000) 21.834 9.650 ( -0.672 -1.164 0.000) 1.344 10.266 ( -0.003 -0.005 0.000) 0.006 10.436 ( 1.734 3.004 0.000) 3.469 11.002 ( -14.444 -25.019 0.000) 28.889 11.037 ( -1.798 -3.114 0.000) 3.595 11.953 ( -9.965 -17.260 0.000) 19.930 14.364 ( -1.158 -2.005 0.000) 2.315 14.584 ( -3.369 -5.835 0.000) 6.738 ======================= Grid point 56 (25/99) ======================= q-point: ( 0.24 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.592 ( 3.094 4.144 0.000) 5.172 1.947 ( -4.107 -6.442 0.000) 7.640 2.588 ( 5.084 14.391 0.000) 15.262 2.638 ( 4.091 14.725 0.000) 15.283 2.969 ( 5.776 5.891 0.000) 8.250 3.362 ( 4.962 15.027 0.000) 15.825 3.368 ( 6.551 17.988 0.000) 19.144 3.552 ( -0.706 1.595 0.000) 1.744 3.800 ( 8.527 7.565 0.000) 11.399 4.070 ( 5.750 7.044 0.000) 9.093 5.043 ( 12.012 14.148 0.000) 18.560 5.105 ( 11.122 13.524 0.000) 17.510 7.761 ( 3.593 -4.307 0.000) 5.609 7.793 ( 3.639 2.879 0.000) 4.640 8.593 ( 6.713 14.911 0.000) 16.352 8.741 ( 6.302 17.437 0.000) 18.541 9.591 ( -2.170 -4.504 0.000) 5.000 10.245 ( -5.305 -2.805 0.000) 6.001 10.501 ( -2.868 9.098 0.000) 9.539 10.565 ( -12.130 -11.038 0.000) 16.400 10.985 ( 1.752 -5.821 0.000) 6.079 11.638 ( -10.628 -11.145 0.000) 15.400 14.311 ( -0.394 -5.596 0.000) 5.610 14.475 ( -0.504 -9.252 0.000) 9.266 ======================= Grid point 57 (26/99) ======================= q-point: ( 0.29 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.661 ( 1.332 1.894 0.000) 2.316 1.835 ( -2.129 -4.786 0.000) 5.238 2.775 ( 0.767 13.090 0.000) 13.112 2.821 ( -0.157 15.763 0.000) 15.764 3.102 ( 3.926 4.244 0.000) 5.781 3.399 ( -2.741 -2.552 0.000) 3.745 3.633 ( 2.825 19.205 0.000) 19.412 3.704 ( 0.586 20.937 0.000) 20.945 3.987 ( 8.262 1.667 0.000) 8.428 4.191 ( 2.909 2.735 0.000) 3.993 5.326 ( 9.809 5.873 0.000) 11.433 5.367 ( 8.762 5.608 0.000) 10.403 7.893 ( 14.053 -0.444 0.000) 14.060 7.942 ( 7.436 7.012 0.000) 10.220 8.815 ( 4.326 9.871 0.000) 10.777 8.959 ( 1.358 12.697 0.000) 12.769 9.525 ( 1.253 -5.216 0.000) 5.364 9.950 ( -12.799 -15.143 0.000) 19.827 10.445 ( -9.518 13.221 0.000) 16.291 10.470 ( -11.922 10.252 0.000) 15.724 11.004 ( 5.900 -4.287 0.000) 7.293 11.385 ( -9.028 -5.501 0.000) 10.572 14.251 ( 0.692 -6.667 0.000) 6.703 14.392 ( 2.605 -11.172 0.000) 11.472 ======================= Grid point 58 (27/99) ======================= q-point: ( 0.35 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.666 ( -1.217 -0.118 0.000) 1.223 1.795 ( 1.367 -2.675 0.000) 3.004 2.869 ( -2.527 9.802 0.000) 10.122 2.939 ( -4.321 15.802 0.000) 16.382 3.184 ( 0.278 5.278 0.000) 5.286 3.325 ( -2.065 -2.740 0.000) 3.431 3.825 ( -2.481 18.648 0.000) 18.812 3.879 ( -5.959 23.011 0.000) 23.770 4.115 ( 6.880 -1.656 0.000) 7.077 4.226 ( 0.619 -1.165 0.000) 1.319 5.494 ( 7.286 -1.094 0.000) 7.368 5.517 ( 6.305 -0.985 0.000) 6.381 8.141 ( 5.757 8.216 0.000) 10.033 8.188 ( 19.273 0.046 0.000) 19.273 8.882 ( -3.515 -0.443 0.000) 3.542 9.021 ( -3.196 4.480 0.000) 5.503 9.557 ( 7.341 -4.553 0.000) 8.638 9.667 ( -3.380 -10.607 0.000) 11.133 10.336 ( -15.102 12.044 0.000) 19.316 10.392 ( -17.111 22.206 0.000) 28.034 11.066 ( 4.393 -2.324 0.000) 4.970 11.237 ( -5.211 -0.200 0.000) 5.215 14.209 ( 1.649 -5.845 0.000) 6.073 14.344 ( 4.918 -11.660 0.000) 12.655 ======================= Grid point 59 (28/99) ======================= q-point: ( 0.41 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.651 ( -0.165 0.286 0.000) 0.330 1.798 ( 1.489 -2.579 0.000) 2.978 2.893 ( -4.414 7.645 0.000) 8.828 2.980 ( -8.305 14.385 0.000) 16.611 3.213 ( -3.061 5.302 0.000) 6.122 3.292 ( 0.594 -1.028 0.000) 1.187 3.898 ( -9.107 15.774 0.000) 18.214 3.942 ( -12.344 21.380 0.000) 24.688 4.183 ( 0.515 -0.892 0.000) 1.030 4.205 ( 3.330 -5.768 0.000) 6.660 5.551 ( 3.230 -5.594 0.000) 6.460 5.565 ( 2.894 -5.013 0.000) 5.788 8.242 ( -2.771 4.799 0.000) 5.541 8.423 ( 6.459 -11.188 0.000) 12.918 8.771 ( -0.959 1.662 0.000) 1.919 9.002 ( -1.274 2.207 0.000) 2.549 9.608 ( 5.033 -8.717 0.000) 10.066 9.614 ( 5.178 -8.969 0.000) 10.356 10.254 ( -10.558 18.287 0.000) 21.116 10.344 ( -16.936 29.335 0.000) 33.873 11.093 ( 1.638 -2.837 0.000) 3.275 11.194 ( -1.807 3.130 0.000) 3.614 14.194 ( 2.754 -4.771 0.000) 5.509 14.329 ( 6.481 -11.225 0.000) 12.962 ======================= Grid point 74 (29/99) ======================= q-point: ( 0.24 0.24 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.659 ( 1.530 2.650 0.000) 3.060 1.829 ( -3.085 -5.344 0.000) 6.170 2.836 ( 5.774 10.001 0.000) 11.548 2.913 ( 7.459 12.919 0.000) 14.918 3.084 ( 3.769 6.528 0.000) 7.538 3.409 ( -2.117 -3.668 0.000) 4.235 3.703 ( 8.938 15.481 0.000) 17.876 3.811 ( 10.460 18.118 0.000) 20.920 3.914 ( 2.453 4.249 0.000) 4.906 4.188 ( 3.075 5.326 0.000) 6.150 5.266 ( 4.849 8.400 0.000) 9.699 5.314 ( 4.407 7.633 0.000) 8.814 7.765 ( 2.919 5.056 0.000) 5.839 7.912 ( 5.249 9.091 0.000) 10.497 8.826 ( 5.006 8.671 0.000) 10.013 9.016 ( 6.037 10.456 0.000) 12.074 9.483 ( -3.427 -5.935 0.000) 6.853 9.983 ( -10.927 -18.926 0.000) 21.854 10.602 ( 5.247 9.088 0.000) 10.494 10.691 ( 4.604 7.975 0.000) 9.209 10.870 ( -2.528 -4.378 0.000) 5.056 11.440 ( -5.133 -8.891 0.000) 10.266 14.209 ( -2.561 -4.436 0.000) 5.122 14.306 ( -4.414 -7.645 0.000) 8.827 ======================= Grid point 75 (30/99) ======================= q-point: ( 0.29 0.24 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.689 ( -0.685 0.931 0.000) 1.156 1.751 ( -0.177 -3.628 0.000) 3.632 2.955 ( 0.493 4.611 0.000) 4.638 3.128 ( 1.414 15.174 0.000) 15.239 3.238 ( 3.687 10.315 0.000) 10.954 3.331 ( -2.269 -3.560 0.000) 4.222 3.927 ( 2.254 6.622 0.000) 6.995 3.988 ( 5.943 -0.490 0.000) 5.963 4.137 ( 3.689 22.222 0.000) 22.526 4.292 ( 0.395 10.345 0.000) 10.352 5.375 ( 4.124 -1.039 0.000) 4.253 5.408 ( 3.530 -1.638 0.000) 3.892 7.950 ( 11.352 6.419 0.000) 13.041 8.128 ( 7.195 11.614 0.000) 13.662 8.924 ( -0.233 2.084 0.000) 2.097 9.127 ( -2.786 4.918 0.000) 5.652 9.400 ( 2.871 -7.453 0.000) 7.986 9.628 ( -8.373 -16.936 0.000) 18.893 10.680 ( -11.964 9.845 0.000) 15.494 10.776 ( -2.260 18.173 0.000) 18.313 10.926 ( 9.200 -3.223 0.000) 9.748 11.300 ( -3.992 -3.286 0.000) 5.170 14.145 ( -0.152 -4.003 0.000) 4.006 14.184 ( 0.176 -9.628 0.000) 9.630 ======================= Grid point 76 (31/99) ======================= q-point: ( 0.35 0.24 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.665 ( -1.298 0.120 0.000) 1.303 1.746 ( 1.686 -2.354 0.000) 2.895 2.979 ( -0.859 2.144 0.000) 2.310 3.249 ( -5.202 15.487 0.000) 16.337 3.277 ( -0.599 -1.986 0.000) 2.074 3.364 ( -2.800 12.129 0.000) 12.448 3.958 ( 2.989 -4.827 0.000) 5.677 4.067 ( 5.307 -5.339 0.000) 7.528 4.340 ( -7.009 23.447 0.000) 24.473 4.387 ( -7.378 19.124 0.000) 20.497 5.404 ( 5.217 -8.173 0.000) 9.696 5.423 ( 4.937 -8.607 0.000) 9.922 8.212 ( 11.123 2.025 0.000) 11.306 8.331 ( 1.795 10.573 0.000) 10.724 8.854 ( -6.683 -0.335 0.000) 6.692 9.064 ( -4.835 0.994 0.000) 4.936 9.416 ( 6.778 -9.290 0.000) 11.500 9.424 ( 2.516 -13.744 0.000) 13.973 10.593 ( -10.321 12.734 0.000) 16.391 10.859 ( -11.127 22.574 0.000) 25.167 11.014 ( 4.424 -3.028 0.000) 5.361 11.244 ( -1.508 0.735 0.000) 1.678 14.121 ( 1.234 -3.146 0.000) 3.380 14.124 ( 4.171 -10.248 0.000) 11.065 ======================= Grid point 92 (32/99) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.693 ( -0.861 -1.491 0.000) 1.722 1.703 ( -0.086 -0.149 0.000) 0.173 2.994 ( 0.261 0.453 0.000) 0.523 3.273 ( -1.274 -2.206 0.000) 2.548 3.396 ( 6.686 11.581 0.000) 13.373 3.460 ( 6.244 10.815 0.000) 12.488 3.890 ( -3.050 -5.283 0.000) 6.101 3.974 ( -1.645 -2.849 0.000) 3.290 4.544 ( 10.628 18.409 0.000) 21.257 4.580 ( 9.108 15.775 0.000) 18.215 5.291 ( -3.985 -6.902 0.000) 7.969 5.310 ( -4.403 -7.625 0.000) 8.805 8.123 ( 5.694 9.862 0.000) 11.388 8.370 ( 6.886 11.928 0.000) 13.773 8.930 ( -0.467 -0.808 0.000) 0.933 9.162 ( -1.236 -2.141 0.000) 2.472 9.257 ( -2.976 -5.155 0.000) 5.952 9.315 ( -8.059 -13.959 0.000) 16.118 10.799 ( 0.888 1.539 0.000) 1.777 10.909 ( 1.179 2.043 0.000) 2.359 11.082 ( 6.675 11.561 0.000) 13.350 11.256 ( -0.641 -1.110 0.000) 1.282 14.030 ( -3.309 -5.731 0.000) 6.618 14.094 ( -0.774 -1.340 0.000) 1.548 ======================= Grid point 93 (33/99) ======================= q-point: ( 0.35 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.675 ( -0.518 0.897 0.000) 1.036 1.705 ( 1.016 -1.759 0.000) 2.031 2.996 ( -0.102 0.176 0.000) 0.204 3.250 ( 0.410 -0.710 0.000) 0.820 3.529 ( -7.177 12.431 0.000) 14.354 3.596 ( -5.457 9.452 0.000) 10.915 3.806 ( 5.186 -8.982 0.000) 10.372 3.928 ( 4.178 -7.236 0.000) 8.355 4.769 ( -10.942 18.952 0.000) 21.884 4.778 ( -10.446 18.094 0.000) 20.893 5.184 ( 7.661 -13.270 0.000) 15.323 5.192 ( 7.966 -13.797 0.000) 15.932 8.246 ( -0.585 1.014 0.000) 1.171 8.513 ( -3.621 6.272 0.000) 7.243 8.915 ( -3.757 6.507 0.000) 7.514 9.095 ( -1.775 3.074 0.000) 3.549 9.158 ( 7.051 -12.213 0.000) 14.103 9.226 ( 5.108 -8.847 0.000) 10.215 10.802 ( -4.725 8.185 0.000) 9.451 10.941 ( 2.617 -4.532 0.000) 5.233 11.190 ( -5.571 9.650 0.000) 11.143 11.256 ( -0.073 0.126 0.000) 0.145 13.972 ( 2.560 -4.435 0.000) 5.121 14.083 ( 0.497 -0.860 0.000) 0.993 ======================= Grid point 307 (34/99) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.332 ( 0.000 0.000 17.630) 17.630 0.332 ( -0.000 0.000 17.630) 17.630 0.838 ( -0.000 0.000 44.653) 44.653 0.926 ( 0.000 0.000 -13.012) 13.012 0.926 ( -0.000 -0.000 -13.012) 13.012 1.519 ( 0.000 0.000 7.929) 7.929 1.519 ( 0.000 -0.000 7.929) 7.929 1.748 ( 0.000 -0.000 -3.345) 3.345 1.748 ( 0.000 -0.000 -3.345) 3.345 2.386 ( 0.000 -0.000 -36.730) 36.730 3.739 ( -0.000 0.000 24.917) 24.917 4.415 ( -0.000 0.000 -9.743) 9.743 6.718 ( 0.000 0.000 0.596) 0.596 6.718 ( 0.000 -0.000 0.596) 0.596 6.746 ( 0.000 0.000 -0.603) 0.603 6.746 ( 0.000 -0.000 -0.603) 0.603 10.712 ( 0.000 -0.000 0.394) 0.394 10.712 ( 0.000 0.000 0.394) 0.394 10.731 ( -0.000 0.000 -0.388) 0.388 10.731 ( 0.000 0.000 -0.388) 0.388 14.118 ( 0.000 0.000 0.597) 0.597 14.148 ( 0.000 -0.000 -0.679) 0.679 14.194 ( 0.000 -0.000 0.114) 0.114 14.198 ( -0.000 -0.000 -0.027) 0.027 ======================= Grid point 308 (35/99) ======================= q-point: ( 0.06 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.678 ( 21.853 12.617 8.766) 26.713 0.797 ( 10.467 6.043 27.736) 30.255 1.110 ( 14.115 8.150 -11.831) 20.140 1.118 ( 33.619 19.410 17.498) 42.581 1.320 ( 26.709 15.420 -11.121) 32.785 1.581 ( 5.551 3.205 8.206) 10.412 1.730 ( 17.942 10.359 8.352) 22.338 1.805 ( 5.014 2.895 -3.197) 6.614 1.953 ( 16.852 9.729 -3.198) 19.720 2.386 ( 0.860 0.497 -34.832) 34.846 3.560 ( -11.003 -6.353 20.494) 24.113 3.829 ( -15.646 -9.033 9.974) 20.637 6.803 ( 7.374 4.257 0.393) 8.523 6.822 ( 6.541 3.776 -0.394) 7.563 7.425 ( 51.101 29.503 7.644) 59.499 8.283 ( 50.586 29.206 -46.943) 74.937 10.462 ( -21.943 -12.669 -0.291) 25.340 10.539 ( -7.062 -4.077 -9.084) 12.207 10.681 ( -2.710 -1.564 0.366) 3.150 10.698 ( -2.828 -1.633 -0.364) 3.285 13.759 ( -26.177 -15.113 13.535) 33.118 13.998 ( -15.606 -9.010 -2.757) 18.230 14.173 ( 1.213 0.701 2.088) 2.514 14.291 ( 9.783 5.648 -4.202) 12.052 ======================= Grid point 309 (36/99) ======================= q-point: ( 0.12 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.977 ( 8.244 4.760 26.410) 28.073 1.162 ( 19.985 11.538 4.942) 23.600 1.450 ( 14.061 8.118 -9.147) 18.636 1.780 ( 12.229 7.061 7.204) 15.853 1.833 ( 15.615 9.015 -13.729) 22.662 1.928 ( 33.276 19.212 5.470) 38.812 1.970 ( 9.378 5.415 -2.685) 11.157 2.231 ( 20.190 11.657 3.595) 23.589 2.473 ( 28.310 16.345 -3.232) 32.849 2.544 ( 18.622 10.751 -20.175) 29.486 3.382 ( -3.371 -1.946 16.125) 16.588 3.654 ( -3.236 -1.868 0.570) 3.779 7.029 ( 11.365 6.561 0.145) 13.124 7.036 ( 12.686 7.324 -0.139) 14.650 8.530 ( 38.486 22.220 4.324) 44.649 8.651 ( -6.123 -3.535 -0.514) 7.089 9.864 ( -26.579 -15.345 6.724) 31.418 10.580 ( 7.948 4.589 -29.483) 30.879 10.597 ( -4.503 -2.600 0.257) 5.207 10.609 ( -4.859 -2.806 -0.261) 5.617 13.147 ( -27.631 -15.953 14.547) 35.065 13.534 ( -24.079 -13.902 -5.490) 28.341 14.229 ( 3.764 2.173 5.376) 6.913 14.503 ( 8.212 4.741 -6.940) 11.750 ======================= Grid point 310 (37/99) ======================= q-point: ( 0.18 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.178 ( 9.223 5.325 18.621) 21.451 1.563 ( 15.475 8.935 2.881) 18.100 1.721 ( 10.425 6.019 -4.163) 12.737 2.021 ( 3.217 1.857 -21.557) 21.874 2.108 ( 15.615 9.015 3.154) 18.304 2.217 ( 12.112 6.993 -1.789) 14.100 2.574 ( 15.714 9.072 5.043) 18.832 2.592 ( 22.035 12.722 3.087) 25.631 3.076 ( 21.447 12.382 -0.907) 24.781 3.195 ( 31.146 17.982 -4.245) 36.213 3.510 ( 17.622 10.174 5.829) 21.166 3.638 ( 2.983 1.722 -0.265) 3.454 7.314 ( 13.402 7.737 0.778) 15.495 7.351 ( 14.641 8.453 -0.777) 16.924 8.360 ( -15.188 -8.769 7.305) 18.999 8.807 ( -15.421 -8.904 -15.579) 23.660 9.619 ( 7.653 4.419 26.388) 27.828 10.488 ( -5.581 -3.222 0.009) 6.445 10.489 ( -4.797 -2.769 -0.009) 5.539 10.749 ( 5.292 3.055 -28.325) 28.977 12.515 ( -27.937 -16.129 14.631) 35.421 12.955 ( -26.283 -15.175 -6.864) 31.116 14.342 ( 5.968 3.446 6.835) 9.706 14.655 ( 5.338 3.082 -6.637) 9.058 ======================= Grid point 311 (38/99) ======================= q-point: ( 0.24 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.379 ( 8.230 4.752 12.826) 15.963 1.869 ( 11.800 6.813 1.426) 13.700 1.940 ( 9.066 5.234 -1.611) 10.591 2.045 ( -0.690 -0.399 -18.987) 19.004 2.447 ( 13.970 8.066 1.163) 16.173 2.497 ( 12.207 7.048 -0.946) 14.127 2.783 ( 7.220 4.168 13.342) 15.733 3.100 ( 19.425 11.215 -3.017) 22.632 3.486 ( 16.895 9.754 -0.206) 19.509 3.571 ( 4.749 2.742 -3.999) 6.787 4.021 ( 29.011 16.749 2.853) 33.620 4.096 ( 27.989 16.159 -0.753) 32.328 7.618 ( 13.192 7.617 1.253) 15.285 7.677 ( 13.973 8.067 -1.277) 16.185 8.056 ( -10.717 -6.187 5.463) 13.527 8.372 ( -17.192 -9.926 -8.915) 21.761 9.782 ( 3.436 1.984 19.985) 20.375 10.363 ( -5.392 -3.113 0.526) 6.249 10.388 ( -4.101 -2.368 -0.502) 4.762 10.788 ( -2.254 -1.301 -27.750) 27.871 11.909 ( -24.746 -14.287 17.053) 33.276 12.375 ( -24.479 -14.133 -6.863) 29.087 14.476 ( 5.326 3.075 6.120) 8.676 14.747 ( 2.772 1.600 -5.398) 6.276 ======================= Grid point 312 (39/99) ======================= q-point: ( 0.29 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.541 ( 5.994 3.461 8.529) 10.984 1.997 ( -3.252 -1.877 -12.197) 12.762 2.104 ( 9.082 5.244 0.572) 10.503 2.132 ( 7.802 4.504 -0.586) 9.028 2.731 ( 11.052 6.381 0.502) 12.772 2.754 ( 10.352 5.977 -0.475) 11.963 2.949 ( 7.484 4.321 11.336) 14.255 3.404 ( 6.011 3.471 -11.057) 13.055 3.715 ( 10.714 6.186 5.746) 13.641 3.852 ( 14.199 8.198 -1.770) 16.491 4.643 ( 24.883 14.366 1.140) 28.756 4.688 ( 23.592 13.621 -0.781) 27.253 7.906 ( -2.224 -1.284 4.300) 5.008 7.908 ( 12.553 7.247 1.517) 14.574 7.981 ( 13.047 7.533 -1.593) 15.149 8.122 ( -4.231 -2.442 -5.043) 7.021 9.781 ( -2.570 -1.484 14.794) 15.089 10.242 ( -5.532 -3.194 1.225) 6.504 10.298 ( -4.105 -2.370 -1.150) 4.877 10.618 ( -13.249 -7.649 -25.488) 29.727 11.452 ( -14.587 -8.422 16.568) 23.626 11.868 ( -20.111 -11.611 -5.755) 23.925 14.563 ( 2.116 1.222 4.996) 5.561 14.782 ( 0.402 0.232 -4.312) 4.337 ======================= Grid point 313 (40/99) ======================= q-point: ( 0.35 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.648 ( 3.424 1.977 5.178) 6.515 1.916 ( -3.491 -2.016 -6.486) 7.637 2.280 ( 6.380 3.684 0.245) 7.372 2.291 ( 6.293 3.633 -0.247) 7.271 2.946 ( 7.941 4.585 0.279) 9.174 2.959 ( 7.684 4.436 -0.272) 8.877 3.098 ( 5.171 2.986 7.276) 9.412 3.433 ( -1.702 -0.982 -7.758) 8.003 3.987 ( 11.587 6.690 4.182) 14.017 4.119 ( 9.376 5.413 -1.960) 11.002 5.133 ( 18.462 10.659 0.448) 21.322 5.150 ( 17.192 9.926 -0.246) 19.853 7.951 ( 5.644 3.259 5.659) 8.632 8.181 ( 8.826 5.096 -4.023) 10.957 8.189 ( 12.373 7.143 1.727) 14.391 8.275 ( 12.979 7.494 -1.890) 15.106 9.698 ( -4.310 -2.489 8.586) 9.924 10.105 ( -6.631 -3.829 1.873) 7.883 10.190 ( -5.623 -3.247 -1.711) 6.715 10.224 ( -19.902 -11.490 -14.719) 27.290 11.241 ( -5.337 -3.081 7.502) 9.708 11.474 ( -14.686 -8.479 -3.533) 17.322 14.571 ( -1.264 -0.729 4.557) 4.785 14.769 ( -1.435 -0.829 -3.865) 4.206 ======================= Grid point 314 (41/99) ======================= q-point: ( 0.41 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.692 ( 0.505 0.292 3.443) 3.492 1.859 ( -1.194 -0.689 -3.694) 3.942 2.394 ( 3.839 2.216 0.325) 4.445 2.410 ( 4.070 2.350 -0.332) 4.711 3.090 ( 4.805 2.774 0.204) 5.553 3.099 ( 4.716 2.723 -0.194) 5.449 3.171 ( 1.418 0.819 4.186) 4.495 3.368 ( -3.397 -1.961 -4.298) 5.819 4.206 ( 7.530 4.348 2.070) 8.938 4.283 ( 5.327 3.076 -1.282) 6.284 5.465 ( 10.704 6.180 0.437) 12.368 5.477 ( 11.846 6.839 -0.082) 13.679 8.120 ( 8.159 4.711 9.219) 13.181 8.460 ( 11.118 6.419 2.013) 12.995 8.475 ( 16.004 9.240 -5.333) 19.234 8.561 ( 11.919 6.882 -2.303) 13.954 9.600 ( -4.217 -2.435 1.121) 4.997 9.776 ( -19.062 -11.005 -6.358) 22.911 9.945 ( -7.255 -4.189 2.256) 8.676 10.044 ( -6.963 -4.020 -1.968) 8.278 11.166 ( -2.061 -1.190 1.073) 2.610 11.206 ( -8.748 -5.051 -0.409) 10.110 14.521 ( -2.667 -1.540 4.803) 5.705 14.727 ( -1.984 -1.145 -3.965) 4.579 ======================= Grid point 315 (42/99) ======================= q-point: ( 0.47 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.687 ( -0.449 -0.259 3.587) 3.624 1.853 ( 0.168 0.097 -3.511) 3.517 2.453 ( 1.306 0.754 0.400) 1.560 2.472 ( 1.386 0.800 -0.409) 1.652 3.163 ( 1.614 0.932 0.181) 1.873 3.171 ( 1.593 0.919 -0.168) 1.847 3.181 ( -0.061 -0.035 2.665) 2.666 3.306 ( -1.666 -0.962 -2.629) 3.258 4.322 ( 2.613 1.508 1.095) 3.210 4.363 ( 1.760 1.016 -0.678) 2.142 5.629 ( 3.714 2.144 0.956) 4.394 5.660 ( 4.177 2.412 -0.399) 4.840 8.267 ( 3.889 2.246 12.916) 13.675 8.657 ( 5.213 3.010 2.298) 6.443 8.775 ( 5.714 3.299 -2.733) 7.141 8.843 ( 14.378 8.301 -9.923) 19.342 9.378 ( -14.373 -8.298 0.386) 16.601 9.529 ( -2.064 -1.192 -4.785) 5.345 9.808 ( -3.833 -2.213 2.351) 5.012 9.908 ( -3.957 -2.284 -1.916) 4.954 11.064 ( -3.107 -1.794 2.011) 4.113 11.148 ( -0.354 -0.205 -1.531) 1.585 14.471 ( -1.333 -0.769 5.195) 5.418 14.692 ( -0.918 -0.530 -4.198) 4.330 ======================= Grid point 325 (43/99) ======================= q-point: ( 0.06 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.928 ( 4.465 7.733 28.418) 29.788 1.049 ( 12.570 21.773 5.580) 25.753 1.370 ( 9.089 15.742 -10.152) 20.820 1.705 ( 15.109 26.169 7.684) 31.179 1.720 ( 11.417 19.776 -11.817) 25.711 1.728 ( 11.603 20.097 7.086) 24.264 1.922 ( 5.132 8.889 -2.820) 10.645 2.091 ( 13.456 23.307 6.528) 27.693 2.305 ( 14.725 25.504 -2.805) 29.583 2.455 ( 5.730 9.924 -27.705) 29.982 3.410 ( -3.642 -6.307 17.351) 18.817 3.678 ( -2.845 -4.928 2.241) 6.116 6.969 ( 6.319 10.945 0.026) 12.639 6.970 ( 7.154 12.390 -0.010) 14.307 8.266 ( 26.729 46.296 7.667) 54.005 8.666 ( 1.193 2.067 -8.610) 8.935 10.036 ( -16.249 -28.144 2.812) 32.619 10.508 ( 1.407 2.437 -23.066) 23.237 10.626 ( -2.241 -3.881 0.285) 4.491 10.654 ( -0.979 -1.695 -3.847) 4.317 13.315 ( -15.662 -27.128 14.753) 34.625 13.677 ( -12.903 -22.348 -4.826) 26.253 14.207 ( 1.638 2.837 4.502) 5.568 14.448 ( 4.968 8.605 -6.632) 11.946 ======================= Grid point 326 (44/99) ======================= q-point: ( 0.12 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.103 ( 6.911 7.809 21.130) 23.563 1.456 ( 12.290 16.796 3.435) 21.094 1.655 ( 8.161 11.731 -5.741) 15.401 1.979 ( 4.869 4.943 -19.712) 20.897 2.009 ( 11.127 15.667 4.372) 19.708 2.143 ( 8.418 12.084 -2.035) 14.867 2.363 ( 21.273 23.480 3.015) 31.827 2.463 ( 11.123 11.710 2.735) 16.380 2.880 ( 19.505 22.138 -5.554) 30.023 2.920 ( 25.104 26.573 -3.313) 36.706 3.401 ( 6.081 6.483 10.907) 14.070 3.627 ( -0.174 -0.372 -1.147) 1.218 7.231 ( 9.631 13.668 0.732) 16.736 7.265 ( 10.568 15.602 -0.685) 18.857 8.479 ( -11.124 -13.034 6.975) 18.501 8.867 ( 2.618 2.910 -12.081) 12.700 9.591 ( -4.083 -5.594 22.436) 23.480 10.494 ( -1.672 -5.939 -4.459) 7.613 10.536 ( -3.827 -3.377 0.105) 5.105 10.713 ( 3.743 5.690 -24.543) 25.471 12.748 ( -21.294 -23.656 14.331) 34.906 13.173 ( -19.744 -21.855 -6.528) 30.168 14.288 ( 4.061 3.744 6.449) 8.491 14.595 ( 4.828 3.952 -6.842) 9.260 ======================= Grid point 327 (45/99) ======================= q-point: ( 0.18 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.300 ( 7.431 6.843 14.799) 17.918 1.788 ( 9.700 13.307 1.907) 16.577 1.889 ( 6.757 10.735 -2.518) 12.932 2.041 ( 0.785 0.184 -20.747) 20.763 2.358 ( 10.966 15.792 1.683) 19.299 2.423 ( 9.117 13.689 -1.162) 16.488 2.705 ( 7.360 5.753 11.797) 15.048 2.900 ( 18.985 16.313 -0.568) 25.037 3.323 ( 14.722 12.990 0.869) 19.653 3.505 ( 10.234 8.826 -7.685) 15.547 3.763 ( 19.218 16.732 4.430) 25.863 3.831 ( 23.379 20.082 0.134) 30.820 7.540 ( 9.796 14.866 1.410) 17.859 7.606 ( 10.152 17.137 -1.363) 19.964 8.155 ( -10.891 -11.445 6.386) 17.040 8.536 ( -17.132 -16.959 -11.474) 26.698 9.725 ( 6.717 5.023 21.858) 23.412 10.392 ( -3.077 -5.526 -0.561) 6.350 10.439 ( -4.249 -2.294 -0.249) 4.835 10.792 ( 0.817 0.476 -26.021) 26.038 12.153 ( -22.749 -20.068 15.801) 34.204 12.615 ( -21.809 -18.830 -7.059) 29.665 14.405 ( 5.480 2.502 6.311) 8.725 14.687 ( 4.014 -0.185 -5.753) 7.017 ======================= Grid point 328 (46/99) ======================= q-point: ( 0.24 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.476 ( 6.250 4.971 10.122) 12.893 2.018 ( -1.669 -2.000 -14.913) 15.139 2.052 ( 7.167 11.546 0.863) 13.617 2.100 ( 5.232 10.585 -1.202) 11.869 2.674 ( 8.496 14.668 0.655) 16.964 2.703 ( 7.722 13.627 -0.526) 15.672 2.869 ( 6.912 4.716 12.797) 15.290 3.303 ( 12.201 8.529 -8.019) 16.909 3.626 ( 5.850 4.338 1.851) 7.514 3.696 ( 14.359 10.379 -1.175) 17.756 4.376 ( 24.996 18.812 1.687) 31.329 4.438 ( 23.643 18.171 -0.986) 29.835 7.836 ( 8.225 12.910 1.722) 15.404 7.901 ( 1.441 2.539 0.592) 2.979 7.960 ( 2.055 8.665 1.896) 9.105 8.177 ( -8.136 -8.237 -6.107) 13.089 9.797 ( -0.304 -0.280 16.580) 16.585 10.289 ( -3.837 -3.685 0.716) 5.368 10.350 ( -4.176 -1.267 -1.033) 4.485 10.725 ( -6.717 -5.507 -26.659) 28.038 11.625 ( -18.121 -14.143 18.160) 29.295 12.089 ( -20.368 -14.618 -6.553) 25.913 14.502 ( 4.558 -0.707 5.152) 6.915 14.730 ( 3.148 -3.471 -4.503) 6.499 ======================= Grid point 329 (47/99) ======================= q-point: ( 0.29 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.605 ( 4.300 2.949 6.416) 8.268 1.947 ( -3.125 -3.170 -8.717) 9.788 2.260 ( 4.519 10.514 0.419) 11.452 2.279 ( 3.609 10.375 -0.373) 10.991 2.929 ( 5.231 13.554 0.305) 14.532 2.943 ( 4.946 13.164 -0.300) 14.066 3.031 ( 6.579 4.030 9.115) 11.942 3.438 ( 0.833 0.235 -9.999) 10.036 3.850 ( 11.929 6.918 5.601) 14.884 4.000 ( 11.141 6.664 -2.061) 13.145 4.920 ( 20.153 13.661 0.814) 24.361 4.955 ( 18.828 13.319 -0.637) 23.071 7.878 ( 3.807 -1.139 3.651) 5.396 8.010 ( 7.609 -1.954 -1.316) 7.965 8.196 ( 5.161 14.613 -0.590) 15.509 8.237 ( 6.856 17.577 -1.637) 18.938 9.742 ( -3.621 -2.471 11.527) 12.333 10.178 ( -6.068 -2.812 1.317) 6.817 10.260 ( -5.665 -1.324 -2.475) 6.322 10.445 ( -16.350 -9.191 -18.504) 26.348 11.304 ( -7.844 -6.718 12.550) 16.253 11.651 ( -16.621 -10.226 -5.015) 20.149 14.537 ( 2.173 -3.863 4.368) 6.223 14.729 ( 2.073 -5.603 -3.767) 7.063 ======================= Grid point 330 (48/99) ======================= q-point: ( 0.35 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.678 ( 1.896 1.064 3.789) 4.369 1.870 ( -1.979 -2.506 -4.488) 5.508 2.410 ( 1.555 9.496 0.273) 9.626 2.421 ( 1.597 9.415 -0.205) 9.552 3.111 ( 2.150 9.534 0.946) 9.819 3.120 ( 1.649 11.560 0.343) 11.682 3.155 ( 2.686 5.690 4.130) 7.527 3.404 ( -2.875 -1.712 -5.788) 6.686 4.097 ( 9.989 4.258 3.015) 11.269 4.203 ( 7.362 3.003 -1.697) 8.130 5.325 ( 14.638 8.630 0.262) 16.994 5.333 ( 13.164 8.530 -0.076) 15.687 8.004 ( 9.159 2.419 5.885) 11.153 8.204 ( 16.174 0.287 -2.167) 16.321 8.466 ( 6.931 17.087 0.118) 18.439 8.519 ( 6.715 16.140 -1.802) 17.573 9.652 ( -3.811 -1.989 5.180) 6.732 9.962 ( -15.064 -9.971 -4.910) 18.720 10.082 ( -11.415 -2.276 -2.572) 11.920 10.150 ( -9.755 -1.278 -1.954) 10.031 11.184 ( -2.232 -2.732 4.123) 5.426 11.330 ( -11.795 -5.968 -2.413) 13.437 14.508 ( 0.153 -5.414 4.335) 6.938 14.696 ( 1.233 -6.370 -3.661) 7.450 ======================= Grid point 331 (49/99) ======================= q-point: ( 0.41 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.690 ( -0.345 -0.427 3.193) 3.240 1.842 ( 0.461 -1.114 -3.274) 3.489 2.499 ( -1.258 8.348 0.306) 8.448 2.513 ( -0.923 7.933 -0.244) 7.990 3.173 ( 0.730 0.557 2.776) 2.924 3.231 ( -1.723 10.896 -0.008) 11.031 3.246 ( -2.419 11.132 0.185) 11.394 3.334 ( -3.174 -0.995 -3.067) 4.525 4.260 ( 6.001 1.030 1.477) 6.266 4.316 ( 4.290 0.194 -0.951) 4.399 5.567 ( 7.115 4.001 0.502) 8.178 5.582 ( 8.358 3.682 -0.154) 9.134 8.186 ( 7.993 2.351 9.459) 12.606 8.515 ( 17.344 1.818 -2.335) 17.595 8.724 ( 4.724 11.083 -2.436) 12.292 8.767 ( 6.103 12.257 -1.846) 13.816 9.583 ( -10.115 -0.415 -1.424) 10.223 9.609 ( -9.390 -0.805 -1.308) 9.515 9.888 ( -8.978 -2.486 0.977) 9.367 9.969 ( -8.435 -3.774 -2.042) 9.463 11.132 ( -5.795 -1.424 0.344) 5.977 11.152 ( -1.284 -1.104 -0.096) 1.696 14.454 ( 0.063 -5.021 4.712) 6.886 14.656 ( 1.430 -5.908 -3.883) 7.213 ======================= Grid point 332 (50/99) ======================= q-point: ( 0.47 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.682 ( 0.121 -0.210 3.484) 3.493 1.844 ( 0.605 -1.049 -3.423) 3.631 2.530 ( -3.988 6.907 0.321) 7.981 2.544 ( -3.656 6.332 -0.265) 7.317 3.178 ( 0.053 -0.091 2.305) 2.308 3.276 ( -4.426 7.309 -0.928) 8.595 3.276 ( -5.705 10.239 0.200) 11.723 3.298 ( -1.366 2.367 -1.605) 3.169 4.317 ( 1.173 -2.032 0.973) 2.541 4.353 ( 1.161 -2.011 -0.600) 2.399 5.648 ( 0.213 -0.369 0.759) 0.870 5.672 ( 0.706 -1.223 -0.310) 1.446 8.273 ( 0.791 -1.370 11.560) 11.668 8.730 ( -1.912 3.311 3.162) 4.962 8.790 ( 3.069 -5.316 -9.527) 11.333 8.905 ( 0.186 -0.321 -4.597) 4.612 9.405 ( -7.672 13.288 3.671) 15.777 9.604 ( -5.179 8.971 -5.074) 11.535 9.783 ( 0.349 -0.604 1.278) 1.456 9.852 ( 1.868 -3.235 -1.562) 4.049 11.069 ( -1.272 2.204 1.709) 3.065 11.144 ( 0.151 -0.261 -1.451) 1.482 14.428 ( 2.056 -3.562 4.933) 6.423 14.638 ( 2.816 -4.878 -4.022) 6.921 ======================= Grid point 344 (51/99) ======================= q-point: ( 0.12 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.269 ( 5.086 8.810 15.529) 18.564 1.777 ( 8.986 15.565 2.046) 18.089 1.891 ( 7.087 12.275 -2.918) 14.471 2.032 ( 0.567 0.983 -21.128) 21.158 2.350 ( 10.505 18.194 1.940) 21.098 2.421 ( 8.940 15.485 -1.164) 17.919 2.666 ( 4.939 8.555 10.717) 14.575 2.812 ( 12.630 21.876 0.124) 25.261 3.259 ( 9.725 16.844 0.965) 19.474 3.442 ( 11.268 19.517 -7.441) 23.733 3.695 ( 7.566 13.104 3.571) 15.547 3.724 ( 14.620 25.323 1.048) 29.259 7.537 ( 9.702 16.804 1.662) 19.475 7.615 ( 11.084 19.199 -1.566) 22.224 8.193 ( -8.545 -14.801 6.807) 18.396 8.602 ( -12.540 -21.720 -12.606) 28.070 9.685 ( 4.832 8.370 22.321) 24.323 10.384 ( -2.898 -5.019 -1.724) 6.046 10.468 ( -2.070 -3.585 -0.193) 4.144 10.785 ( 0.691 1.197 -24.315) 24.354 12.253 ( -15.083 -26.125 15.379) 33.860 12.713 ( -14.090 -24.404 -7.103) 29.061 14.366 ( 2.253 3.903 6.161) 7.633 14.645 ( 0.700 1.212 -5.761) 5.929 ======================= Grid point 345 (52/99) ======================= q-point: ( 0.18 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.435 ( 5.157 6.603 10.959) 13.795 2.022 ( -1.107 -1.824 -16.742) 16.878 2.063 ( 7.414 14.386 1.250) 16.232 2.129 ( 6.001 13.106 -1.607) 14.503 2.697 ( 8.920 18.132 0.789) 20.223 2.721 ( 8.040 15.430 0.578) 17.408 2.819 ( 5.346 6.885 12.231) 15.020 3.198 ( 11.510 13.372 -5.179) 18.388 3.586 ( 9.316 11.806 -0.878) 15.065 3.597 ( 5.023 5.487 -1.380) 7.566 4.196 ( 20.047 24.299 2.267) 31.583 4.271 ( 19.163 23.575 -1.099) 30.401 7.844 ( 6.634 12.733 2.127) 14.514 7.910 ( -2.432 -3.481 1.007) 4.364 8.018 ( 5.661 14.476 1.032) 15.578 8.227 ( -8.255 -10.945 -6.667) 15.244 9.792 ( 1.376 1.710 17.007) 17.148 10.304 ( -1.989 -2.964 0.124) 3.572 10.403 ( -2.669 -1.052 -0.945) 3.021 10.749 ( -3.037 -5.153 -25.192) 25.892 11.756 ( -15.916 -19.839 17.946) 31.128 12.242 ( -16.013 -18.874 -7.099) 25.750 14.428 ( 2.667 -0.200 4.914) 5.595 14.647 ( 1.141 -3.745 -4.367) 5.865 ======================= Grid point 346 (53/99) ======================= q-point: ( 0.24 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.566 ( 4.118 4.114 7.228) 9.280 1.961 ( -2.581 -3.657 -10.535) 11.446 2.309 ( 4.911 14.307 0.775) 15.147 2.346 ( 3.681 14.048 -0.746) 14.541 2.952 ( 6.722 6.296 9.393) 13.155 3.007 ( 6.069 18.087 0.523) 19.085 3.020 ( 4.907 16.329 0.660) 17.063 3.410 ( 3.720 2.560 -11.254) 12.126 3.740 ( 8.582 7.037 6.197) 12.711 3.890 ( 10.379 9.116 -1.994) 13.957 4.738 ( 18.725 17.721 1.203) 25.809 4.789 ( 17.667 17.316 -0.996) 24.758 7.812 ( 0.711 -3.847 1.752) 4.286 7.885 ( 1.478 -7.174 -1.102) 7.408 8.276 ( 4.888 16.916 0.223) 17.610 8.333 ( 5.898 20.981 -1.869) 21.874 9.771 ( -2.703 -2.582 13.052) 13.577 10.249 ( -3.495 -0.033 0.958) 3.624 10.354 ( -4.483 2.119 -2.644) 5.620 10.570 ( -9.090 -9.832 -21.459) 25.294 11.370 ( -10.202 -11.708 17.022) 23.041 11.816 ( -15.395 -13.126 -6.374) 21.211 14.448 ( 2.408 -4.644 3.843) 6.491 14.618 ( 2.126 -7.574 -3.371) 8.559 ======================= Grid point 347 (54/99) ======================= q-point: ( 0.29 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.654 ( 2.590 1.987 4.204) 5.322 1.878 ( -2.482 -3.746 -5.536) 7.130 2.505 ( 1.643 14.047 0.494) 14.151 2.523 ( 0.834 14.140 -0.282) 14.167 3.092 ( 4.487 2.842 6.497) 8.392 3.247 ( 1.526 16.959 -0.228) 17.029 3.259 ( 2.422 18.381 0.250) 18.541 3.430 ( -1.033 0.267 -7.571) 7.646 3.967 ( 9.933 4.770 4.444) 11.881 4.107 ( 7.514 4.206 -2.125) 8.870 5.164 ( 14.975 10.905 0.688) 18.537 5.195 ( 13.824 10.846 -0.625) 17.582 7.874 ( 7.634 1.174 2.022) 7.984 7.942 ( 11.924 -3.555 -0.750) 12.465 8.543 ( 5.349 18.075 0.978) 18.876 8.614 ( 3.940 19.290 -1.984) 19.788 9.681 ( -3.145 -3.955 8.347) 9.757 10.111 ( -11.916 -7.076 -5.750) 15.003 10.249 ( -9.160 1.791 -3.825) 10.087 10.341 ( -10.566 1.722 -3.649) 11.310 11.184 ( -2.613 -5.721 8.887) 10.888 11.473 ( -12.534 -7.911 -4.632) 15.528 14.423 ( 1.796 -7.304 3.458) 8.279 14.575 ( 2.913 -9.594 -3.008) 10.468 ======================= Grid point 348 (55/99) ======================= q-point: ( 0.35 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.689 ( 0.302 0.073 2.625) 2.644 1.821 ( -0.202 -2.475 -3.019) 3.909 2.638 ( -1.663 13.119 0.340) 13.229 2.647 ( -2.219 13.394 -0.053) 13.576 3.161 ( 1.586 1.055 3.566) 4.043 3.330 ( -1.954 0.473 -3.409) 3.957 3.444 ( -2.327 18.717 0.274) 18.863 3.467 ( -3.714 16.425 -0.981) 16.869 4.148 ( 7.885 0.862 2.272) 8.251 4.233 ( 5.111 0.089 -1.448) 5.313 5.459 ( 10.641 4.742 0.281) 11.653 5.470 ( 9.381 5.047 -0.193) 10.655 8.058 ( 9.924 3.495 4.160) 11.314 8.194 ( 19.057 -0.932 -1.474) 19.137 8.783 ( 3.593 12.475 0.324) 12.986 8.830 ( 1.914 13.397 -1.678) 13.636 9.624 ( 0.582 -1.174 2.962) 3.239 9.803 ( -12.163 -6.418 -3.702) 14.242 10.097 ( -14.084 5.528 -0.140) 15.131 10.168 ( -14.460 4.264 -1.466) 15.146 11.135 ( 0.484 -2.255 2.668) 3.527 11.244 ( -8.181 -2.821 -2.039) 8.891 14.375 ( 1.551 -7.599 3.604) 8.552 14.533 ( 3.493 -9.863 -3.093) 10.911 ======================= Grid point 349 (56/99) ======================= q-point: ( 0.41 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.680 ( -0.364 -0.559 2.835) 2.912 1.814 ( 1.180 -1.723 -2.897) 3.571 2.704 ( -4.549 11.215 0.272) 12.105 2.710 ( -5.346 12.471 0.016) 13.569 3.179 ( -0.010 0.579 2.129) 2.206 3.291 ( -0.932 -1.216 -2.635) 3.048 3.541 ( -7.546 18.087 0.152) 19.598 3.544 ( -8.140 18.356 0.028) 20.080 4.246 ( 4.412 -2.372 1.094) 5.127 4.289 ( 3.251 -3.019 -0.736) 4.497 5.611 ( 4.132 0.144 0.142) 4.137 5.613 ( 5.039 -0.629 0.021) 5.078 8.225 ( 4.950 1.906 6.859) 8.671 8.513 ( 18.192 -2.594 -4.643) 18.954 8.826 ( -5.325 -0.849 1.014) 5.486 8.931 ( -0.150 4.091 -1.639) 4.410 9.685 ( 0.367 6.152 0.002) 6.163 9.702 ( 6.189 2.608 -0.797) 6.763 9.882 ( -18.337 8.921 0.815) 20.409 9.949 ( -16.118 6.525 -2.070) 17.512 11.132 ( 0.018 -0.288 0.051) 0.293 11.138 ( -3.301 1.099 -0.067) 3.479 14.338 ( 2.456 -6.430 3.852) 7.888 14.506 ( 4.395 -9.137 -3.270) 10.653 ======================= Grid point 362 (57/99) ======================= q-point: ( 0.18 0.18 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.551 ( 2.983 5.167 7.506) 9.589 1.965 ( -2.215 -3.836 -11.243) 12.084 2.343 ( 8.053 13.949 0.974) 16.136 2.391 ( 7.610 13.181 -1.058) 15.257 2.920 ( 4.051 7.016 10.872) 13.559 3.052 ( 10.208 17.680 0.120) 20.416 3.066 ( 9.160 15.865 0.195) 18.321 3.385 ( 2.967 5.138 -11.094) 12.581 3.702 ( 4.559 7.896 5.814) 10.813 3.844 ( 6.948 12.033 -1.942) 14.030 4.660 ( 12.949 22.428 1.388) 25.935 4.720 ( 12.480 21.617 -1.141) 24.987 7.786 ( -2.259 -3.912 1.039) 4.635 7.835 ( -4.293 -7.435 -0.922) 8.635 8.323 ( 8.576 14.854 0.618) 17.163 8.394 ( 10.716 18.561 -2.123) 21.537 9.782 ( -1.692 -2.931 13.540) 13.957 10.281 ( 0.119 0.206 0.938) 0.968 10.416 ( 1.451 2.513 -2.068) 3.563 10.586 ( -6.400 -11.085 -22.950) 26.278 11.403 ( -8.960 -15.519 18.486) 25.746 11.887 ( -9.885 -17.121 -6.984) 20.967 14.399 ( -1.505 -2.607 3.505) 4.620 14.554 ( -3.065 -5.309 -3.089) 6.865 ======================= Grid point 363 (58/99) ======================= q-point: ( 0.24 0.18 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.635 ( 2.274 2.863 4.485) 5.786 1.881 ( -2.596 -4.322 -6.295) 8.065 2.597 ( 5.022 14.549 0.855) 15.415 2.632 ( 4.340 14.720 -0.654) 15.361 3.047 ( 4.279 4.200 7.776) 9.819 3.352 ( 3.321 11.277 -1.684) 11.876 3.370 ( 6.679 18.119 0.157) 19.312 3.447 ( 3.302 7.050 -8.132) 11.258 3.877 ( 6.622 6.504 5.984) 11.044 4.047 ( 5.766 6.879 -2.456) 9.306 5.053 ( 11.865 14.035 0.955) 18.403 5.097 ( 11.237 13.594 -0.902) 17.660 7.766 ( 3.759 -3.198 0.470) 4.958 7.789 ( 3.875 1.685 -0.448) 4.249 8.610 ( 6.656 15.313 1.776) 16.791 8.714 ( 6.344 17.043 -2.626) 18.374 9.688 ( -3.513 -5.868 10.060) 12.165 10.206 ( -8.827 -10.083 -8.378) 15.804 10.402 ( -4.045 3.526 -5.431) 7.635 10.489 ( -0.909 6.595 -3.400) 7.476 11.166 ( -4.376 -9.170 13.972) 17.276 11.578 ( -10.027 -11.073 -6.306) 16.214 14.337 ( -0.413 -6.175 2.614) 6.719 14.453 ( -0.491 -8.756 -2.298) 9.066 ======================= Grid point 364 (59/99) ======================= q-point: ( 0.29 0.18 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.683 ( 0.978 1.034 2.251) 2.663 1.804 ( -1.416 -3.627 -2.969) 4.896 2.786 ( 0.636 13.769 1.039) 13.823 2.818 ( -0.006 15.557 -0.391) 15.562 3.141 ( 2.814 2.721 4.137) 5.696 3.352 ( -1.966 -2.179 -4.734) 5.570 3.638 ( 2.887 19.429 0.560) 19.650 3.682 ( 1.965 20.684 -1.762) 20.852 4.032 ( 6.465 2.107 4.085) 7.933 4.170 ( 3.271 2.655 -2.210) 4.757 5.332 ( 9.653 5.828 0.623) 11.293 5.361 ( 8.914 5.639 -0.615) 10.566 7.904 ( 13.440 0.467 1.072) 13.490 7.939 ( 8.770 5.701 -0.386) 10.467 8.830 ( 3.963 10.214 1.677) 11.083 8.932 ( 1.780 12.179 -2.663) 12.593 9.583 ( -0.799 -6.111 6.048) 8.635 9.894 ( -10.746 -13.317 -6.366) 18.258 10.397 ( -8.609 11.894 -0.951) 14.714 10.483 ( -10.756 11.416 -1.448) 15.752 11.081 ( 1.786 -4.591 7.254) 8.769 11.343 ( -7.764 -5.286 -4.441) 10.390 14.273 ( 0.992 -7.395 2.233) 7.788 14.373 ( 2.342 -10.574 -1.982) 11.010 ======================= Grid point 365 (60/99) ======================= q-point: ( 0.35 0.18 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.684 ( -0.762 -0.458 1.815) 2.021 1.775 ( 1.068 -2.254 -2.040) 3.222 2.885 ( -2.937 10.824 1.496) 11.315 2.933 ( -4.189 15.179 -0.616) 15.759 3.198 ( 0.072 3.930 1.537) 4.220 3.297 ( -1.601 -1.831 -2.672) 3.613 3.833 ( -2.678 19.239 0.792) 19.441 3.870 ( -4.926 22.172 -0.865) 22.729 4.135 ( 5.396 -1.454 2.007) 5.938 4.213 ( 1.208 -1.196 -1.378) 2.188 5.497 ( 7.154 -1.088 0.343) 7.245 5.513 ( 6.462 -1.013 -0.332) 6.550 8.154 ( 7.979 6.386 1.197) 10.290 8.189 ( 17.433 0.932 -0.112) 17.458 8.899 ( -3.313 0.447 1.782) 3.788 8.994 ( -2.934 3.664 -2.524) 5.330 9.572 ( 5.608 -4.923 1.777) 7.671 9.662 ( -2.240 -8.845 -1.078) 9.187 10.318 ( -14.495 13.936 -0.659) 20.118 10.382 ( -17.092 18.697 -1.687) 25.389 11.098 ( 2.442 -1.343 3.143) 4.201 11.218 ( -4.208 0.074 -1.976) 4.650 14.230 ( 2.175 -6.802 2.127) 7.451 14.326 ( 4.481 -10.903 -1.923) 11.944 ======================= Grid point 366 (61/99) ======================= q-point: ( 0.41 0.18 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.672 ( 0.084 -0.146 2.159) 2.166 1.776 ( 1.250 -2.166 -2.246) 3.361 2.911 ( -4.971 8.610 1.675) 10.082 2.972 ( -7.819 13.543 -0.904) 15.665 3.219 ( -2.529 4.381 0.679) 5.104 3.274 ( 0.149 -0.258 -1.719) 1.745 3.908 ( -9.681 16.768 0.916) 19.383 3.938 ( -11.975 20.742 -0.433) 23.955 4.187 ( 1.034 -1.792 0.322) 2.094 4.202 ( 3.030 -5.248 -0.325) 6.068 5.553 ( 3.191 -5.528 0.223) 6.387 5.563 ( 2.956 -5.120 -0.198) 5.915 8.267 ( -1.381 2.391 2.606) 3.797 8.396 ( 5.041 -8.731 -2.761) 10.453 8.811 ( -0.819 1.418 3.962) 4.287 8.971 ( -0.692 1.199 -3.067) 3.365 9.614 ( 4.798 -8.310 0.079) 9.596 9.617 ( 4.457 -7.719 0.603) 8.934 10.248 ( -11.010 19.070 -0.108) 22.021 10.317 ( -15.403 26.678 -2.544) 30.910 11.114 ( 0.615 -1.065 2.066) 2.404 11.186 ( -1.715 2.970 -0.957) 3.560 14.215 ( 3.368 -5.834 2.110) 7.059 14.311 ( 5.997 -10.387 -1.927) 12.147 ======================= Grid point 381 (62/99) ======================= q-point: ( 0.24 0.24 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.679 ( 0.957 1.658 2.146) 2.876 1.799 ( -2.257 -3.910 -3.005) 5.424 2.853 ( 6.224 10.780 1.572) 12.546 2.905 ( 7.364 12.754 -0.812) 14.750 3.127 ( 2.590 4.487 4.490) 6.856 3.358 ( -1.545 -2.677 -5.239) 6.083 3.707 ( 8.996 15.581 0.503) 17.998 3.762 ( 9.429 16.332 -2.928) 19.084 3.992 ( 3.384 5.862 5.827) 8.932 4.164 ( 3.108 5.382 -2.601) 6.737 5.273 ( 4.781 8.281 0.730) 9.590 5.307 ( 4.468 7.739 -0.715) 8.965 7.786 ( 3.266 5.657 2.190) 6.890 7.890 ( 4.913 8.509 -2.204) 10.070 8.847 ( 5.028 8.709 2.228) 10.300 8.981 ( 5.715 9.899 -3.487) 11.950 9.556 ( -4.079 -7.065 7.493) 11.077 9.919 ( -9.456 -16.379 -7.251) 20.255 10.544 ( 4.702 8.144 -1.815) 9.577 10.654 ( 4.382 7.590 -3.689) 9.509 11.023 ( -2.640 -4.573 11.999) 13.109 11.387 ( -4.731 -8.194 -5.649) 11.020 14.224 ( -2.856 -4.946 1.545) 5.917 14.293 ( -4.164 -7.212 -1.359) 8.438 ======================= Grid point 382 (63/99) ======================= q-point: ( 0.29 0.24 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.696 ( -0.543 0.342 0.769) 1.002 1.740 ( -0.171 -2.864 -1.113) 3.078 2.986 ( 0.377 5.266 3.055) 6.099 3.110 ( 1.133 13.070 -2.019) 13.273 3.246 ( 2.996 9.127 0.819) 9.641 3.309 ( -1.240 -0.943 -2.069) 2.590 3.934 ( 2.981 6.637 0.746) 7.314 3.975 ( 5.566 2.817 -1.165) 6.346 4.167 ( 2.961 18.074 2.837) 18.533 4.274 ( 0.723 11.019 -1.882) 11.202 5.380 ( 4.034 -1.123 0.490) 4.217 5.403 ( 3.614 -1.547 -0.486) 3.962 7.976 ( 10.848 7.013 2.665) 13.189 8.102 ( 7.920 10.656 -2.636) 13.536 8.942 ( -0.312 1.832 2.017) 2.742 9.083 ( -2.123 3.539 -4.171) 5.867 9.446 ( 0.803 -7.628 4.731) 9.012 9.621 ( -6.611 -13.935 -1.580) 15.505 10.632 ( -6.535 10.248 -1.984) 12.316 10.737 ( -4.489 11.887 -4.192) 13.380 11.028 ( 4.403 0.681 8.377) 9.488 11.270 ( -2.850 -2.059 -3.264) 4.797 14.151 ( -0.121 -4.869 0.625) 4.910 14.179 ( 0.113 -8.844 -0.564) 8.863 ======================= Grid point 383 (64/99) ======================= q-point: ( 0.35 0.24 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.676 ( -0.836 -0.219 1.149) 1.438 1.733 ( 1.271 -1.964 -1.266) 2.660 3.009 ( -1.061 2.335 3.122) 4.040 3.181 ( -2.630 5.830 -4.877) 8.043 3.316 ( -2.857 7.791 1.981) 8.532 3.359 ( -2.938 11.797 -0.523) 12.169 3.977 ( 3.268 -4.785 1.842) 6.081 4.053 ( 4.890 -5.091 -1.454) 7.207 4.347 ( -6.974 22.618 0.739) 23.681 4.381 ( -7.259 19.607 -0.684) 20.919 5.407 ( 5.174 -8.228 0.288) 9.724 5.420 ( 4.977 -8.535 -0.278) 9.884 8.229 ( 9.807 3.156 1.763) 10.452 8.312 ( 3.089 9.035 -1.853) 9.727 8.877 ( -5.527 -0.987 2.255) 6.050 9.012 ( -4.434 -0.908 -4.438) 6.339 9.432 ( 5.732 -8.748 2.023) 10.653 9.462 ( 2.037 -10.869 2.259) 11.287 10.589 ( -9.438 12.556 0.273) 15.711 10.756 ( -8.476 14.809 -7.603) 18.681 11.104 ( 0.810 3.443 6.233) 7.167 11.239 ( -1.424 1.777 -0.864) 2.436 14.121 ( 1.667 -4.220 0.043) 4.538 14.124 ( 3.728 -9.211 -0.067) 9.937 ======================= Grid point 399 (65/99) ======================= q-point: ( 0.29 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.694 ( -0.721 -1.250 0.084) 1.445 1.701 ( -0.176 -0.304 -0.214) 0.412 3.026 ( 0.176 0.305 3.337) 3.356 3.212 ( -0.354 -0.613 -5.208) 5.256 3.424 ( 5.935 10.280 1.868) 12.016 3.458 ( 6.163 10.675 -0.209) 12.328 3.905 ( -2.872 -4.974 1.473) 5.930 3.964 ( -1.863 -3.228 -1.078) 3.880 4.549 ( 10.399 18.012 0.504) 20.804 4.575 ( 9.321 16.144 -0.573) 18.650 5.294 ( -4.038 -6.994 0.306) 8.081 5.308 ( -4.333 -7.506 -0.275) 8.671 8.157 ( 5.866 10.160 3.528) 12.251 8.331 ( 6.684 11.577 -3.893) 13.923 8.930 ( -1.352 -2.342 0.612) 2.772 9.072 ( -2.811 -4.869 -6.480) 8.578 9.312 ( -2.773 -4.803 4.890) 7.394 9.380 ( -5.525 -9.570 3.546) 11.605 10.761 ( 1.663 2.880 -2.202) 3.989 10.853 ( 1.033 1.789 -5.067) 5.472 11.146 ( 4.789 8.296 5.244) 10.921 11.260 ( 0.354 0.612 -0.178) 0.729 14.040 ( -2.929 -5.073 0.967) 5.937 14.085 ( -1.136 -1.968 -0.945) 2.461 ======================= Grid point 400 (66/99) ======================= q-point: ( 0.35 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.679 ( -0.299 0.517 0.415) 0.727 1.700 ( 0.785 -1.360 -0.473) 1.640 3.026 ( -0.082 0.142 3.163) 3.167 3.201 ( 0.157 -0.272 -4.604) 4.615 3.549 ( -6.764 11.715 1.618) 13.624 3.591 ( -5.636 9.763 -0.508) 11.284 3.827 ( 5.059 -8.763 2.048) 10.324 3.913 ( 4.314 -7.472 -1.597) 8.775 4.769 ( -10.840 18.776 0.089) 21.681 4.776 ( -10.489 18.168 -0.200) 20.979 5.185 ( 7.676 -13.295 0.171) 15.353 5.191 ( 7.892 -13.669 -0.088) 15.784 8.284 ( -1.028 1.780 3.934) 4.438 8.472 ( -3.266 5.657 -4.114) 7.720 8.897 ( -1.556 2.695 -1.218) 3.342 8.978 ( 1.329 -2.302 -6.299) 6.837 9.276 ( 3.363 -5.825 6.043) 9.043 9.278 ( 3.481 -6.029 4.246) 8.155 10.780 ( -3.870 6.703 -1.491) 7.883 10.870 ( 0.444 -0.769 -5.758) 5.826 11.236 ( -3.552 6.152 3.386) 7.870 11.272 ( -0.626 1.084 1.223) 1.750 13.989 ( 2.230 -3.863 1.689) 4.770 14.067 ( 0.773 -1.338 -1.617) 2.237 ======================= Grid point 614 (67/99) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.649 ( -0.000 -0.000 -16.288) 16.288 0.649 ( -0.000 0.000 -16.288) 16.288 0.649 ( 0.000 -0.000 16.288) 16.288 0.649 ( 0.000 -0.000 16.288) 16.288 1.647 ( 0.000 -0.000 -42.150) 42.150 1.647 ( 0.000 -0.000 42.150) 42.150 1.657 ( 0.000 0.000 -6.374) 6.374 1.657 ( 0.000 0.000 -6.374) 6.374 1.657 ( 0.000 -0.000 6.374) 6.374 1.657 ( 0.000 0.000 6.374) 6.374 4.150 ( 0.000 0.000 -18.617) 18.617 4.150 ( 0.000 0.000 18.617) 18.617 6.732 ( -0.000 0.000 -0.848) 0.848 6.732 ( -0.000 0.000 -0.848) 0.848 6.732 ( 0.000 0.000 0.848) 0.848 6.732 ( 0.000 0.000 0.848) 0.848 10.721 ( 0.000 0.000 -0.553) 0.553 10.721 ( 0.000 -0.000 -0.553) 0.553 10.721 ( 0.000 -0.000 0.553) 0.553 10.721 ( 0.000 0.000 0.553) 0.553 14.133 ( 0.000 0.000 -0.883) 0.883 14.133 ( 0.000 0.000 0.883) 0.883 14.196 ( 0.000 -0.000 -0.119) 0.119 14.196 ( 0.000 -0.000 0.119) 0.119 ======================= Grid point 616 (68/99) ======================= q-point: ( 0.06 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.881 ( 16.985 9.806 -12.297) 23.149 0.881 ( 16.985 9.806 12.297) 23.149 1.108 ( 27.255 15.736 -11.732) 33.587 1.108 ( 27.255 15.736 11.732) 33.587 1.701 ( 7.140 4.122 -37.677) 38.569 1.701 ( 7.140 4.122 37.677) 38.569 1.718 ( 5.354 3.091 -6.169) 8.734 1.718 ( 5.354 3.091 6.169) 8.734 1.866 ( 17.393 10.042 -6.072) 20.981 1.866 ( 17.393 10.042 6.072) 20.981 3.840 ( -15.917 -9.189 -8.410) 20.212 3.840 ( -15.917 -9.189 8.410) 20.212 6.813 ( 6.960 4.018 -0.556) 8.055 6.813 ( 6.960 4.018 0.556) 8.055 7.672 ( 58.072 33.528 -20.626) 70.156 7.672 ( 58.072 33.528 20.626) 70.156 10.466 ( -19.229 -11.102 -1.124) 22.233 10.466 ( -19.229 -11.102 1.124) 22.233 10.689 ( -2.770 -1.599 -0.516) 3.240 10.689 ( -2.770 -1.599 0.516) 3.240 13.923 ( -19.489 -11.252 -5.595) 23.189 13.923 ( -19.489 -11.252 5.595) 23.189 14.222 ( 4.888 2.822 -3.155) 6.466 14.222 ( 4.888 2.822 3.155) 6.466 ======================= Grid point 618 (69/99) ======================= q-point: ( 0.12 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.287 ( 17.374 10.031 -8.134) 21.648 1.287 ( 17.374 10.031 8.134) 21.648 1.479 ( 6.778 3.913 -24.630) 25.844 1.479 ( 6.778 3.913 24.630) 25.844 1.896 ( 10.324 5.960 -5.185) 13.000 1.896 ( 10.324 5.960 5.185) 13.000 2.097 ( 24.370 14.070 -12.835) 30.929 2.097 ( 24.370 14.070 12.835) 30.929 2.414 ( 30.197 17.434 -3.269) 35.022 2.414 ( 30.197 17.434 3.269) 35.022 3.601 ( -5.584 -3.224 -7.150) 9.628 3.601 ( -5.584 -3.224 7.150) 9.628 7.032 ( 12.026 6.943 -0.201) 13.888 7.032 ( 12.026 6.943 0.201) 13.888 8.614 ( 17.928 10.351 -3.726) 21.034 8.614 ( 17.928 10.351 3.726) 21.034 10.098 ( -7.041 -4.065 -19.578) 21.199 10.098 ( -7.041 -4.065 19.578) 21.199 10.603 ( -4.682 -2.703 -0.366) 5.419 10.603 ( -4.682 -2.703 0.366) 5.419 13.386 ( -26.355 -15.216 -10.474) 32.185 13.386 ( -26.355 -15.216 10.474) 32.185 14.357 ( 6.453 3.726 -7.962) 10.905 14.357 ( 6.453 3.726 7.962) 10.905 ======================= Grid point 620 (70/99) ======================= q-point: ( 0.18 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.590 ( 4.336 2.503 -23.954) 24.472 1.590 ( 4.336 2.503 23.954) 24.472 1.635 ( 13.426 7.752 -4.626) 16.179 1.635 ( 13.426 7.752 4.626) 16.179 2.170 ( 13.364 7.716 -3.143) 15.748 2.170 ( 13.364 7.716 3.143) 15.748 2.619 ( 20.693 11.947 -1.201) 23.925 2.619 ( 20.693 11.947 1.201) 23.925 3.110 ( 26.881 15.520 -4.142) 31.315 3.110 ( 26.881 15.520 4.142) 31.315 3.604 ( 8.401 4.851 -3.653) 10.366 3.604 ( 8.401 4.851 3.653) 10.366 7.333 ( 14.018 8.093 -1.099) 16.224 7.333 ( 14.018 8.093 1.099) 16.224 8.546 ( -15.222 -8.788 -12.323) 21.466 8.546 ( -15.222 -8.788 12.323) 21.466 10.167 ( 7.011 4.048 -31.856) 32.869 10.167 ( 7.011 4.048 31.856) 32.869 10.488 ( -5.186 -2.994 -0.013) 5.988 10.488 ( -5.186 -2.994 0.013) 5.988 12.775 ( -27.018 -15.599 -12.301) 33.535 12.775 ( -27.018 -15.599 12.301) 33.535 14.500 ( 5.947 3.434 -9.306) 11.566 14.500 ( 5.947 3.434 9.306) 11.566 ======================= Grid point 622 (71/99) ======================= q-point: ( 0.24 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.684 ( 3.764 2.173 -18.919) 19.411 1.684 ( 3.764 2.173 18.919) 19.411 1.904 ( 10.535 6.083 -2.124) 12.349 1.904 ( 10.535 6.083 2.124) 12.349 2.473 ( 12.979 7.493 -1.468) 15.058 2.473 ( 12.979 7.493 1.468) 15.058 2.993 ( 11.908 6.875 -8.746) 16.296 2.993 ( 11.908 6.875 8.746) 16.296 3.504 ( 12.747 7.360 -2.513) 14.932 3.504 ( 12.747 7.360 2.513) 14.932 4.070 ( 27.526 15.892 -2.126) 31.855 4.070 ( 27.526 15.892 2.126) 31.855 7.647 ( 13.573 7.837 -1.789) 15.775 7.647 ( 13.573 7.837 1.789) 15.775 8.195 ( -13.197 -7.619 -9.146) 17.772 8.195 ( -13.197 -7.619 9.146) 17.772 10.248 ( -0.551 -0.318 -28.639) 28.646 10.248 ( -0.551 -0.318 28.639) 28.646 10.376 ( -4.737 -2.735 -0.727) 5.518 10.376 ( -4.737 -2.735 0.727) 5.518 12.192 ( -24.059 -13.891 -12.783) 30.581 12.192 ( -24.059 -13.891 12.783) 30.581 14.616 ( 4.073 2.351 -8.073) 9.343 14.616 ( 4.073 2.351 8.073) 9.343 ======================= Grid point 624 (72/99) ======================= q-point: ( 0.29 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.750 ( 1.953 1.127 -13.212) 13.403 1.750 ( 1.953 1.127 13.212) 13.403 2.118 ( 8.453 4.881 -0.817) 9.795 2.118 ( 8.453 4.881 0.817) 9.795 2.743 ( 10.687 6.170 -0.689) 12.360 2.743 ( 10.687 6.170 0.689) 12.360 3.181 ( 5.579 3.221 -12.772) 14.305 3.181 ( 5.579 3.221 12.772) 14.305 3.802 ( 13.018 7.516 -3.671) 15.473 3.802 ( 13.018 7.516 3.671) 15.473 4.667 ( 24.113 13.922 -1.355) 27.876 4.667 ( 24.113 13.922 1.355) 27.876 7.944 ( 12.782 7.380 -2.197) 14.922 7.944 ( 12.782 7.380 2.197) 14.922 8.010 ( -2.638 -1.523 -6.411) 7.098 8.010 ( -2.638 -1.523 6.411) 7.098 10.150 ( -7.640 -4.411 -23.747) 25.333 10.150 ( -7.640 -4.411 23.747) 25.333 10.270 ( -4.801 -2.772 -1.677) 5.792 10.270 ( -4.801 -2.772 1.677) 5.792 11.710 ( -18.149 -10.478 -11.206) 23.765 11.710 ( -18.149 -10.478 11.206) 23.765 14.677 ( 1.243 0.718 -6.544) 6.700 14.677 ( 1.243 0.718 6.544) 6.700 ======================= Grid point 626 (73/99) ======================= q-point: ( 0.35 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.774 ( 0.357 0.206 -7.909) 7.919 1.774 ( 0.357 0.206 7.909) 7.919 2.285 ( 6.336 3.658 -0.348) 7.324 2.285 ( 6.336 3.658 0.348) 7.324 2.952 ( 7.812 4.510 -0.389) 9.029 2.952 ( 7.812 4.510 0.389) 9.029 3.264 ( 1.802 1.040 -9.735) 9.954 3.264 ( 1.802 1.040 9.735) 9.954 4.065 ( 9.995 5.770 -3.752) 12.135 4.065 ( 9.995 5.770 3.752) 12.135 5.142 ( 17.839 10.299 -0.511) 20.605 5.142 ( 17.839 10.299 0.511) 20.605 8.075 ( 7.873 4.545 -6.906) 11.417 8.075 ( 7.873 4.545 6.906) 11.417 8.231 ( 12.648 7.302 -2.550) 14.826 8.231 ( 12.648 7.302 2.550) 14.826 9.928 ( -11.482 -6.629 -15.419) 20.335 9.928 ( -11.482 -6.629 15.419) 20.335 10.149 ( -6.100 -3.522 -2.527) 7.483 10.149 ( -6.100 -3.522 2.527) 7.483 11.378 ( -11.282 -6.514 -6.615) 14.611 11.378 ( -11.282 -6.514 6.615) 14.611 14.674 ( -1.327 -0.766 -5.916) 6.111 14.674 ( -1.327 -0.766 5.916) 6.111 ======================= Grid point 628 (74/99) ======================= q-point: ( 0.41 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.774 ( -0.193 -0.111 -4.974) 4.979 1.774 ( -0.193 -0.111 4.974) 4.979 2.402 ( 3.953 2.283 -0.464) 4.589 2.402 ( 3.953 2.283 0.464) 4.589 3.095 ( 4.762 2.749 -0.281) 5.505 3.095 ( 4.762 2.749 0.281) 5.505 3.269 ( -0.940 -0.542 -5.857) 5.957 3.269 ( -0.940 -0.542 5.857) 5.957 4.249 ( 6.249 3.608 -2.268) 7.564 4.249 ( 6.249 3.608 2.268) 7.564 5.473 ( 11.333 6.543 -0.328) 13.090 5.473 ( 11.333 6.543 0.328) 13.090 8.321 ( 12.522 7.230 -10.836) 18.069 8.321 ( 12.522 7.230 10.836) 18.069 8.509 ( 11.481 6.629 -3.031) 13.599 8.509 ( 11.481 6.629 3.031) 13.599 9.657 ( -11.866 -6.851 -5.253) 14.674 9.657 ( -11.866 -6.851 5.253) 14.674 9.996 ( -7.071 -4.083 -2.966) 8.687 9.996 ( -7.071 -4.083 2.966) 8.687 11.190 ( -5.683 -3.281 -1.280) 6.686 11.190 ( -5.683 -3.281 1.280) 6.686 14.629 ( -2.278 -1.315 -6.144) 6.683 14.629 ( -2.278 -1.315 6.144) 6.683 ======================= Grid point 630 (75/99) ======================= q-point: ( 0.47 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.770 ( -0.107 -0.062 -4.981) 4.983 1.770 ( -0.107 -0.062 4.981) 4.983 2.462 ( 1.346 0.777 -0.572) 1.656 2.462 ( 1.346 0.777 0.572) 1.656 3.167 ( 1.604 0.926 -0.246) 1.868 3.167 ( 1.604 0.926 0.246) 1.868 3.244 ( -0.842 -0.486 -3.716) 3.842 3.244 ( -0.842 -0.486 3.717) 3.842 4.345 ( 2.152 1.243 -1.225) 2.771 4.345 ( 2.152 1.243 1.225) 2.771 5.648 ( 3.980 2.298 -0.889) 4.681 5.648 ( 3.980 2.298 0.889) 4.681 8.570 ( 7.453 4.303 -17.694) 19.676 8.570 ( 7.453 4.303 17.694) 19.676 8.713 ( 5.434 3.138 -3.513) 7.192 8.713 ( 5.434 3.138 3.513) 7.192 9.431 ( -6.631 -3.828 -4.899) 9.090 9.431 ( -6.631 -3.828 4.899) 9.090 9.861 ( -3.866 -2.232 -2.973) 5.363 9.861 ( -3.866 -2.232 2.973) 5.363 11.109 ( -1.679 -0.969 -2.509) 3.171 11.109 ( -1.679 -0.969 2.509) 3.171 14.587 ( -1.099 -0.635 -6.567) 6.689 14.587 ( -1.099 -0.635 6.567) 6.689 ======================= Grid point 650 (76/99) ======================= q-point: ( 0.06 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.189 ( 10.841 18.778 -9.022) 23.485 1.189 ( 10.841 18.778 9.022) 23.485 1.426 ( 5.983 10.363 -21.680) 24.763 1.426 ( 5.983 10.363 21.680) 24.763 1.844 ( 5.621 9.736 -5.506) 12.518 1.844 ( 5.621 9.736 5.506) 12.518 1.950 ( 12.946 22.423 -19.412) 32.360 1.950 ( 12.946 22.423 19.412) 32.360 2.233 ( 15.515 26.872 -4.323) 31.329 2.233 ( 15.515 26.872 4.323) 31.329 3.642 ( -4.722 -8.179 -7.114) 11.824 3.642 ( -4.722 -8.179 7.114) 11.824 6.970 ( 6.741 11.676 -0.029) 13.483 6.970 ( 6.741 11.676 0.029) 13.483 8.459 ( 18.715 32.416 -12.149) 39.353 8.459 ( 18.715 32.416 12.149) 39.353 10.156 ( -8.459 -14.652 -11.688) 20.563 10.156 ( -8.459 -14.652 11.688) 20.563 10.633 ( -2.288 -3.962 -0.508) 4.603 10.633 ( -2.288 -3.962 0.508) 4.603 13.546 ( -14.522 -25.153 -9.567) 30.580 13.546 ( -14.522 -25.153 9.567) 30.580 14.316 ( 3.485 6.035 -6.906) 9.812 14.316 ( 3.485 6.035 6.906) 9.812 ======================= Grid point 652 (77/99) ======================= q-point: ( 0.12 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.538 ( 8.778 11.600 -5.963) 15.722 1.538 ( 8.778 11.600 5.963) 15.722 1.557 ( 5.391 6.823 -17.675) 19.699 1.557 ( 5.391 6.823 17.675) 19.699 2.088 ( 9.278 13.337 -3.794) 16.684 2.088 ( 9.278 13.337 3.794) 16.684 2.436 ( 17.319 18.976 -4.117) 26.018 2.436 ( 17.319 18.976 4.117) 26.018 2.860 ( 24.074 26.153 -2.459) 35.631 2.860 ( 24.074 26.153 2.459) 35.631 3.564 ( 1.054 0.905 -6.098) 6.254 3.564 ( 1.054 0.905 6.098) 6.254 7.248 ( 10.096 14.657 -1.014) 17.826 7.248 ( 10.096 14.657 1.014) 17.826 8.650 ( -7.292 -8.343 -10.873) 15.524 8.650 ( -7.292 -8.343 10.873) 15.524 10.085 ( 5.172 3.134 -29.713) 30.322 10.085 ( 5.172 3.134 29.713) 30.322 10.543 ( -3.931 -3.151 -0.901) 5.118 10.543 ( -3.931 -3.151 0.901) 5.118 13.001 ( -20.676 -22.916 -11.862) 33.066 13.001 ( -20.676 -22.916 11.862) 33.066 14.439 ( 4.781 4.175 -9.068) 11.069 14.439 ( 4.781 4.175 9.068) 11.069 ======================= Grid point 654 (78/99) ======================= q-point: ( 0.18 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.645 ( 3.620 2.995 -20.928) 21.449 1.645 ( 3.620 2.995 20.928) 21.449 1.836 ( 8.439 12.162 -3.024) 15.108 1.836 ( 8.439 12.162 3.024) 15.108 2.394 ( 9.838 14.599 -1.936) 17.711 2.394 ( 9.838 14.599 1.936) 17.711 2.858 ( 13.676 11.546 -4.691) 18.503 2.858 ( 13.676 11.546 4.691) 18.503 3.378 ( 12.591 10.927 -5.285) 17.490 3.378 ( 12.591 10.927 5.285) 17.490 3.819 ( 20.567 17.731 -1.644) 27.205 3.819 ( 20.567 17.731 1.644) 27.205 7.574 ( 9.949 16.008 -1.985) 18.952 7.574 ( 9.949 16.008 1.985) 18.952 8.320 ( -13.234 -13.445 -10.876) 21.776 8.320 ( -13.234 -13.445 10.876) 21.776 10.202 ( 3.862 -0.483 -26.300) 26.587 10.202 ( 3.862 -0.483 26.300) 26.587 10.446 ( -4.717 -1.521 -2.798) 5.691 10.446 ( -4.717 -1.521 2.798) 5.691 12.428 ( -21.871 -19.107 -12.846) 31.757 12.428 ( -21.871 -19.107 12.846) 31.757 14.549 ( 4.857 1.203 -8.433) 9.806 14.549 ( 4.857 1.203 8.433) 9.806 ======================= Grid point 656 (79/99) ======================= q-point: ( 0.24 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.723 ( 2.642 1.678 -15.567) 15.879 1.723 ( 2.642 1.678 15.567) 15.879 2.075 ( 6.347 11.181 -1.402) 12.933 2.075 ( 6.347 11.181 1.402) 12.933 2.689 ( 8.045 14.162 -0.873) 16.311 2.689 ( 8.045 14.162 0.873) 16.311 3.109 ( 7.243 4.869 -12.260) 15.049 3.109 ( 7.243 4.869 12.260) 15.049 3.664 ( 12.095 8.773 -2.062) 15.083 3.664 ( 12.095 8.773 2.062) 15.083 4.411 ( 24.034 18.258 -1.824) 30.237 4.411 ( 24.034 18.258 1.824) 30.237 7.876 ( 7.454 12.595 -2.308) 14.816 7.876 ( 7.454 12.595 2.308) 14.816 8.050 ( -5.165 -4.299 -6.696) 9.487 8.050 ( -5.165 -4.299 6.696) 9.487 10.185 ( -2.617 -4.669 -21.359) 22.019 10.185 ( -2.617 -4.669 21.359) 22.019 10.348 ( -5.423 -1.035 -3.959) 6.794 10.348 ( -5.423 -1.035 3.959) 6.794 11.911 ( -19.161 -14.309 -12.549) 27.007 11.911 ( -19.161 -14.309 12.549) 27.007 14.620 ( 3.858 -2.135 -6.788) 8.095 14.620 ( 3.858 -2.135 6.788) 8.095 ======================= Grid point 658 (80/99) ======================= q-point: ( 0.29 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.763 ( 1.088 0.187 -10.006) 10.067 1.763 ( 1.088 0.187 10.006) 10.067 2.270 ( 4.070 10.475 -0.577) 11.253 2.270 ( 4.070 10.475 0.577) 11.253 2.936 ( 5.074 13.384 -0.434) 14.320 2.936 ( 5.074 13.384 0.434) 14.320 3.232 ( 3.629 1.945 -11.605) 12.313 3.232 ( 3.629 1.945 11.605) 12.313 3.943 ( 11.113 6.545 -4.150) 13.548 3.943 ( 11.113 6.545 4.150) 13.548 4.939 ( 19.468 13.448 -1.034) 23.684 4.939 ( 19.468 13.448 1.034) 23.684 7.957 ( 5.886 -2.443 -4.195) 7.630 7.957 ( 5.886 -2.443 4.195) 7.630 8.204 ( 6.400 17.165 -1.458) 18.378 8.204 ( 6.400 17.165 1.458) 18.378 10.031 ( -8.347 -6.849 -17.961) 20.957 10.031 ( -8.347 -6.849 17.961) 20.957 10.242 ( -6.658 -0.394 -3.091) 7.351 10.242 ( -6.658 -0.394 3.091) 7.351 11.515 ( -13.643 -9.260 -9.574) 19.066 11.515 ( -13.643 -9.260 9.574) 19.066 14.636 ( 2.145 -4.770 -5.722) 7.753 14.636 ( 2.145 -4.770 5.722) 7.753 ======================= Grid point 660 (81/99) ======================= q-point: ( 0.35 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.770 ( 0.224 -0.600 -5.708) 5.744 1.770 ( 0.224 -0.600 5.708) 5.744 2.416 ( 1.555 9.495 -0.357) 9.628 2.416 ( 1.555 9.495 0.357) 9.628 3.119 ( 1.665 12.062 -0.259) 12.179 3.119 ( 1.665 12.062 0.259) 12.179 3.275 ( 0.260 0.447 -7.497) 7.515 3.275 ( 0.260 0.447 7.497) 7.515 4.157 ( 8.342 3.449 -3.081) 9.538 4.157 ( 8.342 3.449 3.081) 9.538 5.330 ( 13.952 8.561 -0.260) 16.371 5.330 ( 13.952 8.561 0.260) 16.371 8.126 ( 13.653 1.269 -6.153) 15.029 8.126 ( 13.653 1.269 6.153) 15.029 8.483 ( 6.488 16.654 -1.680) 17.952 8.483 ( 6.488 16.654 1.680) 17.952 9.796 ( -10.919 -5.998 -9.865) 15.891 9.796 ( -10.919 -5.998 9.865) 15.891 10.102 ( -9.020 -1.255 -2.780) 9.522 10.102 ( -9.020 -1.255 2.780) 9.522 11.267 ( -7.804 -4.791 -4.286) 10.110 11.267 ( -7.804 -4.791 4.286) 10.110 14.606 ( 0.754 -5.917 -5.615) 8.192 14.606 ( 0.754 -5.917 5.615) 8.192 ======================= Grid point 662 (82/99) ======================= q-point: ( 0.41 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.766 ( 0.156 -0.750 -4.531) 4.595 1.766 ( 0.156 -0.750 4.531) 4.595 2.506 ( -1.116 8.180 -0.402) 8.266 2.506 ( -1.116 8.180 0.402) 8.266 3.222 ( -0.788 6.577 -1.446) 6.780 3.222 ( -0.788 6.577 1.446) 6.780 3.269 ( -2.432 4.183 -3.006) 5.696 3.269 ( -2.432 4.183 3.006) 5.696 4.291 ( 5.057 0.557 -1.668) 5.354 4.291 ( 5.057 0.557 1.668) 5.354 5.576 ( 7.817 3.804 -0.425) 8.704 5.576 ( 7.817 3.804 0.425) 8.704 8.391 ( 14.326 0.955 -10.658) 17.882 8.391 ( 14.326 0.955 10.658) 17.882 8.722 ( 3.743 12.126 -2.131) 12.868 8.722 ( 3.743 12.126 2.131) 12.868 9.579 ( -10.255 0.652 -1.149) 10.339 9.579 ( -10.255 0.652 1.149) 10.339 9.923 ( -8.265 -3.571 -2.580) 9.366 9.923 ( -8.265 -3.571 2.580) 9.366 11.144 ( -3.556 -1.379 -0.717) 3.881 11.144 ( -3.556 -1.379 0.717) 3.881 14.560 ( 0.818 -5.501 -6.022) 8.197 14.560 ( 0.818 -5.501 6.022) 8.197 ======================= Grid point 664 (83/99) ======================= q-point: ( 0.47 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.763 ( 0.377 -0.653 -4.850) 4.908 1.763 ( 0.377 -0.653 4.850) 4.908 2.537 ( -3.845 6.659 -0.425) 7.701 2.537 ( -3.845 6.659 0.425) 7.701 3.232 ( -0.111 0.192 -3.156) 3.164 3.232 ( -0.111 0.192 3.156) 3.164 3.281 ( -5.579 9.664 -0.426) 11.167 3.281 ( -5.579 9.664 0.426) 11.167 4.337 ( 1.172 -2.030 -1.090) 2.585 4.337 ( 1.172 -2.030 1.090) 2.585 5.663 ( 0.503 -0.872 -0.703) 1.228 5.663 ( 0.503 -0.872 0.703) 1.228 8.543 ( 3.235 -5.604 -15.714) 16.994 8.543 ( 3.235 -5.604 15.714) 16.994 8.810 ( -2.504 4.337 -5.109) 7.154 8.810 ( -2.504 4.337 5.109) 7.154 9.497 ( -6.386 11.061 -5.835) 14.041 9.497 ( -6.386 11.061 5.835) 14.041 9.816 ( 1.280 -2.216 -2.115) 3.320 9.816 ( 1.280 -2.216 2.115) 3.320 11.108 ( -0.480 0.831 -2.227) 2.425 11.108 ( -0.480 0.831 2.227) 2.425 14.538 ( 2.474 -4.286 -6.267) 7.985 14.538 ( 2.474 -4.286 6.267) 7.985 ======================= Grid point 688 (84/99) ======================= q-point: ( 0.12 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.628 ( 2.326 4.030 -21.586) 22.082 1.628 ( 2.326 4.030 21.586) 22.082 1.830 ( 8.155 14.125 -3.329) 16.646 1.830 ( 8.155 14.125 3.329) 16.646 2.390 ( 9.583 16.598 -2.056) 19.275 2.390 ( 9.583 16.598 2.056) 19.275 2.792 ( 9.453 16.372 -3.140) 19.164 2.792 ( 9.453 16.372 3.140) 19.164 3.316 ( 9.738 16.867 -5.389) 20.208 3.316 ( 9.738 16.867 5.389) 20.208 3.733 ( 11.174 19.355 -0.520) 22.355 3.733 ( 11.174 19.355 0.520) 22.355 7.577 ( 10.379 17.978 -2.333) 20.889 7.577 ( 10.379 17.978 2.333) 20.889 8.368 ( -9.970 -17.268 -11.625) 23.081 8.368 ( -9.970 -17.268 11.625) 23.081 10.158 ( 1.644 2.847 -25.406) 25.618 10.158 ( 1.644 2.847 25.406) 25.618 10.481 ( -1.921 -3.327 -3.467) 5.175 10.481 ( -1.921 -3.327 3.467) 5.175 12.526 ( -14.388 -24.920 -12.862) 31.519 12.526 ( -14.388 -24.920 12.862) 31.519 14.508 ( 1.551 2.686 -8.325) 8.884 14.508 ( 1.551 2.686 8.325) 8.884 ======================= Grid point 690 (85/99) ======================= q-point: ( 0.18 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.701 ( 2.229 2.543 -16.778) 17.116 1.701 ( 2.229 2.543 16.778) 17.116 2.094 ( 6.808 13.865 -1.974) 15.572 2.094 ( 6.808 13.865 1.974) 15.572 2.713 ( 8.505 17.292 -0.851) 19.289 2.713 ( 8.505 17.292 0.851) 19.289 3.047 ( 6.662 7.581 -10.879) 14.839 3.047 ( 6.662 7.581 10.879) 14.839 3.579 ( 8.808 10.560 -0.384) 13.757 3.579 ( 8.808 10.560 0.384) 13.757 4.240 ( 19.205 23.438 -2.179) 30.379 4.240 ( 19.205 23.438 2.179) 30.379 7.891 ( 4.814 9.906 -2.546) 11.304 7.891 ( 4.814 9.906 2.546) 11.304 8.094 ( -3.661 -3.076 -6.603) 8.153 8.094 ( -3.661 -3.076 6.603) 8.153 10.176 ( -0.490 -1.714 -20.129) 20.208 10.176 ( -0.490 -1.714 20.129) 20.208 10.406 ( -3.285 -2.711 -4.316) 6.064 10.406 ( -3.285 -2.711 4.316) 6.064 12.051 ( -15.644 -18.985 -13.312) 27.971 12.051 ( -15.644 -18.985 13.312) 27.971 14.541 ( 1.911 -2.005 -6.527) 7.091 14.541 ( 1.911 -2.005 6.527) 7.091 ======================= Grid point 692 (86/99) ======================= q-point: ( 0.24 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.746 ( 1.232 0.627 -11.471) 11.554 1.746 ( 1.232 0.627 11.471) 11.554 2.328 ( 4.355 14.220 -1.101) 14.913 2.328 ( 4.355 14.220 1.101) 14.913 3.008 ( 5.778 17.880 -0.383) 18.795 3.008 ( 5.778 17.880 0.383) 18.795 3.186 ( 4.231 3.052 -12.498) 13.543 3.186 ( 4.231 3.052 12.498) 13.543 3.834 ( 9.672 8.263 -4.021) 13.341 3.834 ( 9.672 8.263 4.021) 13.341 4.765 ( 18.129 17.437 -1.547) 25.202 4.765 ( 18.129 17.437 1.547) 25.202 7.852 ( 1.126 -6.090 -2.258) 6.592 7.852 ( 1.126 -6.090 2.258) 6.592 8.295 ( 5.706 19.669 -1.817) 20.560 8.295 ( 5.706 19.669 1.817) 20.560 10.088 ( -5.830 -5.757 -19.011) 20.701 10.088 ( -5.830 -5.757 19.011) 20.701 10.338 ( -3.630 0.995 -3.502) 5.141 10.338 ( -3.630 0.995 3.502) 5.141 11.643 ( -13.552 -12.907 -12.127) 22.301 11.643 ( -13.552 -12.907 12.127) 22.301 14.535 ( 2.274 -6.162 -5.081) 8.304 14.535 ( 2.274 -6.162 5.081) 8.304 ======================= Grid point 694 (87/99) ======================= q-point: ( 0.29 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.758 ( 0.380 -0.668 -6.623) 6.667 1.758 ( 0.380 -0.668 6.623) 6.667 2.515 ( 1.246 14.163 -0.569) 14.229 2.515 ( 1.246 14.163 0.569) 14.229 3.222 ( 1.071 7.820 -4.514) 9.093 3.222 ( 1.071 7.820 4.514) 9.093 3.287 ( 2.792 11.289 -5.040) 12.674 3.287 ( 2.792 11.289 5.040) 12.674 4.050 ( 8.244 4.258 -4.000) 10.105 4.050 ( 8.244 4.258 4.000) 10.105 5.180 ( 14.403 10.849 -0.932) 18.056 5.180 ( 14.403 10.849 0.932) 18.056 7.915 ( 10.339 -1.338 -2.037) 10.622 7.915 ( 10.339 -1.338 2.037) 10.622 8.573 ( 4.565 18.759 -2.147) 19.426 8.573 ( 4.565 18.759 2.147) 19.426 9.893 ( -8.310 -7.367 -13.595) 17.554 9.893 ( -8.310 -7.367 13.595) 17.554 10.272 ( -8.253 4.343 -3.601) 9.997 10.272 ( -8.253 4.343 3.601) 9.997 11.351 ( -8.895 -7.439 -8.271) 14.243 11.351 ( -8.895 -7.439 8.271) 14.243 14.502 ( 2.394 -8.502 -4.552) 9.937 14.502 ( 2.394 -8.502 4.552) 9.937 ======================= Grid point 696 (88/99) ======================= q-point: ( 0.35 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.753 ( 0.207 -1.137 -3.937) 4.103 1.753 ( 0.207 -1.137 3.937) 4.103 2.644 ( -1.986 13.358 -0.279) 13.508 2.644 ( -1.986 13.358 0.279) 13.508 3.246 ( -0.343 -0.282 -5.117) 5.136 3.246 ( -0.343 -0.282 5.117) 5.136 3.452 ( -2.700 18.515 -0.603) 18.721 3.452 ( -2.700 18.515 0.603) 18.721 4.195 ( 6.276 0.374 -2.515) 6.772 4.195 ( 6.276 0.374 2.515) 6.772 5.465 ( 10.054 4.862 -0.345) 11.173 5.465 ( 10.054 4.862 0.345) 11.173 8.142 ( 15.176 0.831 -4.106) 15.743 8.142 ( 15.176 0.831 4.106) 15.743 8.798 ( 2.459 13.104 -1.400) 13.406 8.798 ( 2.459 13.104 1.400) 13.406 9.707 ( -5.676 -3.484 -5.613) 8.710 9.707 ( -5.676 -3.484 5.613) 8.710 10.125 ( -14.389 5.071 -2.583) 15.474 10.125 ( -14.389 5.071 2.583) 15.474 11.193 ( -4.299 -2.684 -3.257) 6.025 11.193 ( -4.299 -2.684 3.257) 6.025 14.457 ( 2.593 -8.805 -4.709) 10.317 14.457 ( 2.593 -8.805 4.709) 10.317 ======================= Grid point 698 (89/99) ======================= q-point: ( 0.41 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.747 ( 0.459 -1.145 -4.027) 4.211 1.747 ( 0.459 -1.145 4.027) 4.211 2.709 ( -5.013 11.951 -0.150) 12.961 2.709 ( -5.013 11.951 0.150) 12.961 3.232 ( -0.398 -0.455 -3.331) 3.386 3.232 ( -0.398 -0.455 3.331) 3.386 3.543 ( -7.821 18.263 -0.097) 19.867 3.543 ( -7.821 18.263 0.097) 19.867 4.269 ( 3.800 -2.749 -1.271) 4.859 4.269 ( 3.800 -2.749 1.271) 4.859 5.613 ( 4.638 -0.302 -0.069) 4.648 5.613 ( 4.638 -0.302 0.069) 4.648 8.380 ( 10.785 -1.746 -8.836) 14.051 8.380 ( 10.785 -1.746 8.836) 14.051 8.876 ( -1.861 3.012 -3.711) 5.129 8.876 ( -1.861 3.012 3.711) 5.129 9.689 ( 3.038 4.222 -0.504) 5.226 9.689 ( 3.038 4.222 0.504) 5.226 9.909 ( -17.100 7.970 -2.003) 18.972 9.909 ( -17.100 7.970 2.003) 18.972 11.135 ( -1.699 0.426 -0.213) 1.764 11.135 ( -1.699 0.426 0.213) 1.764 14.425 ( 3.503 -7.891 -5.002) 9.978 14.425 ( 3.503 -7.891 5.002) 9.978 ======================= Grid point 724 (90/99) ======================= q-point: ( 0.18 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.738 ( 0.684 1.185 -11.994) 12.072 1.738 ( 0.684 1.185 11.994) 12.072 2.366 ( 7.868 13.628 -1.429) 15.802 2.366 ( 7.868 13.628 1.429) 15.802 3.052 ( 9.832 17.030 -0.475) 19.670 3.052 ( 9.832 17.030 0.475) 19.670 3.163 ( 2.616 4.532 -12.201) 13.276 3.163 ( 2.616 4.532 12.201) 13.276 3.791 ( 6.145 10.643 -3.805) 12.865 3.791 ( 6.145 10.643 3.805) 12.865 4.692 ( 12.649 21.908 -1.771) 25.359 4.692 ( 12.649 21.908 1.771) 25.359 7.811 ( -3.511 -6.082 -1.475) 7.176 7.811 ( -3.511 -6.082 1.475) 7.176 8.350 ( 9.999 17.318 -2.201) 20.118 8.350 ( 9.999 17.318 2.201) 20.118 10.111 ( -3.505 -6.071 -20.044) 21.234 10.111 ( -3.505 -6.071 20.044) 21.234 10.374 ( 0.349 0.604 -1.355) 1.524 10.374 ( 0.349 0.604 1.355) 1.524 11.699 ( -9.621 -16.663 -13.184) 23.325 11.699 ( -9.621 -16.663 13.184) 23.325 14.479 ( -2.307 -3.995 -4.647) 6.548 14.479 ( -2.307 -3.995 4.647) 6.548 ======================= Grid point 726 (91/99) ======================= q-point: ( 0.24 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.748 ( 0.118 -0.399 -7.253) 7.265 1.748 ( 0.118 -0.399 7.253) 7.265 2.615 ( 4.761 14.707 -1.040) 15.493 2.615 ( 4.761 14.707 1.040) 15.493 3.224 ( 1.546 1.380 -10.282) 10.489 3.224 ( 1.546 1.380 10.282) 10.489 3.376 ( 7.187 18.676 -0.697) 20.023 3.376 ( 7.187 18.676 0.697) 20.023 3.980 ( 5.888 6.512 -4.719) 9.967 3.980 ( 5.888 6.512 4.719) 9.967 5.075 ( 11.534 13.793 -1.312) 18.028 5.075 ( 11.534 13.793 1.312) 18.028 7.777 ( 4.016 -0.797 -0.706) 4.155 7.777 ( 4.016 -0.797 0.706) 4.155 8.657 ( 6.487 16.179 -3.149) 17.714 8.657 ( 6.487 16.179 3.149) 17.714 9.939 ( -6.796 -9.383 -15.978) 19.736 9.939 ( -6.796 -9.383 15.978) 19.736 10.419 ( -1.050 7.110 -3.769) 8.115 10.419 ( -1.050 7.110 3.769) 8.115 11.410 ( -8.170 -10.691 -11.520) 17.713 11.410 ( -8.170 -10.691 11.520) 17.713 14.397 ( -0.456 -7.507 -3.463) 8.280 14.397 ( -0.456 -7.507 3.463) 8.280 ======================= Grid point 728 (92/99) ======================= q-point: ( 0.29 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.739 ( -0.049 -1.158 -3.614) 3.795 1.739 ( -0.049 -1.158 3.614) 3.795 2.805 ( 0.345 14.896 -0.922) 14.929 2.805 ( 0.345 14.896 0.922) 14.929 3.243 ( 0.294 -0.185 -6.316) 6.326 3.243 ( 0.294 -0.185 6.316) 6.326 3.654 ( 2.846 20.045 -1.173) 20.280 3.654 ( 2.846 20.045 1.173) 20.280 4.111 ( 4.402 2.456 -3.972) 6.418 4.111 ( 4.402 2.456 3.972) 6.418 5.347 ( 9.282 5.726 -0.876) 10.941 5.347 ( 9.282 5.726 0.876) 10.941 7.926 ( 11.471 2.883 -1.072) 11.876 7.926 ( 11.471 2.883 1.072) 11.876 8.875 ( 2.891 11.108 -3.020) 11.869 8.875 ( 2.891 11.108 3.020) 11.869 9.734 ( -5.569 -8.906 -9.515) 14.173 9.734 ( -5.569 -8.906 9.515) 14.173 10.428 ( -9.193 11.157 -3.422) 14.856 10.428 ( -9.193 11.157 3.422) 14.856 11.228 ( -4.064 -4.908 -7.659) 9.963 11.228 ( -4.064 -4.908 7.659) 9.963 14.325 ( 1.685 -9.049 -2.974) 9.673 14.325 ( 1.685 -9.049 2.974) 9.673 ======================= Grid point 730 (93/99) ======================= q-point: ( 0.35 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.728 ( 0.230 -1.316 -2.708) 3.020 1.728 ( 0.230 -1.316 2.708) 3.020 2.914 ( -3.705 13.236 -1.434) 13.820 2.914 ( -3.705 13.236 1.434) 13.820 3.241 ( -0.634 0.794 -2.968) 3.138 3.241 ( -0.634 0.794 2.968) 3.138 3.851 ( -3.449 20.617 -1.083) 20.931 3.851 ( -3.449 20.617 1.083) 20.931 4.178 ( 2.922 -1.273 -2.306) 3.934 4.178 ( 2.922 -1.273 2.306) 3.934 5.505 ( 6.821 -1.062 -0.479) 6.920 5.505 ( 6.821 -1.062 0.479) 6.920 8.178 ( 12.876 3.182 -1.112) 13.309 8.178 ( 12.876 3.182 1.112) 13.309 8.942 ( -2.839 2.126 -2.723) 4.471 8.942 ( -2.839 2.126 2.723) 4.471 9.620 ( 1.415 -6.141 -2.987) 6.974 9.620 ( 1.415 -6.141 2.987) 6.974 10.337 ( -15.546 15.461 -2.417) 22.058 10.337 ( -15.546 15.461 2.417) 22.058 11.165 ( -1.350 -0.032 -3.603) 3.848 11.165 ( -1.350 -0.032 3.603) 3.848 14.279 ( 3.372 -8.952 -2.859) 9.984 14.279 ( 3.372 -8.952 2.859) 9.984 ======================= Grid point 732 (94/99) ======================= q-point: ( 0.41 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.723 ( 0.673 -1.165 -3.101) 3.381 1.723 ( 0.673 -1.165 3.101) 3.381 2.946 ( -6.431 11.139 -1.842) 12.993 2.946 ( -6.431 11.139 1.842) 12.993 3.240 ( -1.147 1.986 -1.619) 2.807 3.240 ( -1.147 1.986 1.619) 2.807 3.926 ( -10.933 18.937 -0.900) 21.885 3.926 ( -10.933 18.937 0.900) 21.885 4.194 ( 2.144 -3.713 -0.464) 4.313 4.194 ( 2.144 -3.713 0.464) 4.313 5.558 ( 3.085 -5.344 -0.300) 6.178 5.558 ( 3.085 -5.344 0.300) 6.178 8.330 ( 1.810 -3.134 -3.880) 5.306 8.330 ( 1.810 -3.134 3.880) 5.306 8.897 ( -0.417 0.722 -4.682) 4.756 8.897 ( -0.417 0.722 4.682) 4.756 9.619 ( 4.165 -7.213 -0.339) 8.336 9.619 ( 4.165 -7.213 0.339) 8.336 10.267 ( -12.679 21.961 -2.254) 25.458 10.267 ( -12.679 21.961 2.254) 25.458 11.157 ( -0.988 1.711 -2.161) 2.929 11.157 ( -0.988 1.711 2.162) 2.929 14.264 ( 4.747 -8.223 -2.851) 9.913 14.264 ( 4.747 -8.223 2.851) 9.913 ======================= Grid point 762 (95/99) ======================= q-point: ( 0.24 0.24 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.734 ( -0.532 -0.922 -3.550) 3.706 1.734 ( -0.532 -0.922 3.550) 3.706 2.884 ( 6.976 12.082 -1.492) 14.031 2.884 ( 6.976 12.082 1.492) 14.031 3.238 ( 0.270 0.468 -6.912) 6.933 3.238 ( 0.270 0.468 6.912) 6.933 3.723 ( 9.174 15.891 -1.350) 18.399 3.723 ( 9.174 15.891 1.350) 18.399 4.094 ( 3.233 5.600 -4.817) 8.063 4.094 ( 3.233 5.600 4.817) 8.063 5.290 ( 4.621 8.004 -1.022) 9.299 5.290 ( 4.621 8.004 1.022) 9.299 7.838 ( 4.095 7.093 -3.107) 8.759 7.838 ( 4.095 7.093 3.107) 8.759 8.907 ( 5.233 9.063 -3.987) 11.199 8.907 ( 5.233 9.063 3.987) 11.199 9.736 ( -6.182 -10.707 -11.028) 16.567 9.736 ( -6.182 -10.707 11.028) 16.567 10.574 ( 4.172 7.226 -4.070) 9.284 10.574 ( 4.172 7.226 4.070) 9.284 11.237 ( -3.743 -6.483 -10.278) 12.715 11.237 ( -3.743 -6.483 10.278) 12.715 14.260 ( -3.532 -6.118 -2.049) 7.355 14.260 ( -3.532 -6.118 2.049) 7.355 ======================= Grid point 764 (96/99) ======================= q-point: ( 0.29 0.24 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.716 ( -0.284 -1.176 -1.314) 1.786 1.716 ( -0.284 -1.176 1.314) 1.786 3.054 ( 0.495 8.227 -3.782) 9.068 3.054 ( 0.495 8.227 3.782) 9.068 3.270 ( 1.107 5.021 -1.816) 5.453 3.270 ( 1.107 5.021 1.816) 5.453 3.952 ( 4.426 5.834 -1.153) 7.414 3.952 ( 4.426 5.834 1.153) 7.414 4.226 ( 1.666 13.366 -3.129) 13.828 4.226 ( 1.666 13.366 3.129) 13.828 5.391 ( 3.822 -1.332 -0.690) 4.106 5.391 ( 3.822 -1.332 0.690) 4.106 8.039 ( 9.496 8.654 -3.751) 13.384 8.039 ( 9.496 8.654 3.751) 13.384 9.000 ( -1.000 2.006 -4.152) 4.718 9.000 ( -1.000 2.006 4.152) 4.718 9.551 ( -2.924 -9.407 -5.628) 11.345 9.551 ( -2.924 -9.407 5.628) 11.345 10.652 ( -5.040 9.739 -3.819) 11.612 10.652 ( -5.040 9.739 3.819) 11.612 11.176 ( 0.018 0.163 -6.854) 6.856 11.176 ( 0.018 0.163 6.854) 6.856 14.165 ( -0.020 -6.897 -0.843) 6.949 14.165 ( -0.020 -6.897 0.843) 6.949 ======================= Grid point 766 (97/99) ======================= q-point: ( 0.35 0.24 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.704 ( 0.241 -1.066 -1.703) 2.024 1.704 ( 0.241 -1.066 1.703) 2.024 3.087 ( -1.645 3.233 -4.957) 6.143 3.087 ( -1.645 3.233 4.957) 6.143 3.344 ( -3.111 10.632 -1.138) 11.136 3.344 ( -3.111 10.632 1.139) 11.136 4.017 ( 4.014 -4.800 -2.276) 6.658 4.017 ( 4.014 -4.800 2.276) 6.658 4.364 ( -7.043 20.948 -1.003) 22.123 4.364 ( -7.043 20.948 1.003) 22.123 5.414 ( 5.074 -8.373 -0.400) 9.799 5.414 ( 5.074 -8.373 0.400) 9.799 8.270 ( 6.460 5.927 -2.444) 9.101 8.270 ( 6.460 5.927 2.444) 9.101 8.933 ( -4.281 -1.903 -3.717) 5.980 8.933 ( -4.281 -1.903 3.717) 5.980 9.471 ( 3.189 -8.407 -1.369) 9.095 9.471 ( 3.189 -8.407 1.369) 9.095 10.633 ( -8.524 12.427 -4.831) 15.825 10.633 ( -8.524 12.427 4.831) 15.825 11.199 ( -0.749 3.602 -3.667) 5.194 11.199 ( -0.749 3.602 3.667) 5.194 14.122 ( 2.692 -6.734 -0.081) 7.253 14.122 ( 2.692 -6.734 0.081) 7.253 ======================= Grid point 798 (98/99) ======================= q-point: ( 0.29 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.696 ( -0.424 -0.734 -0.214) 0.874 1.696 ( -0.424 -0.734 0.214) 0.874 3.110 ( -0.007 -0.011 -5.403) 5.403 3.110 ( -0.007 -0.011 5.403) 5.403 3.449 ( 5.965 10.332 -0.864) 11.962 3.449 ( 5.965 10.332 0.864) 11.962 3.937 ( -2.385 -4.130 -1.769) 5.087 3.937 ( -2.385 -4.130 1.769) 5.087 4.561 ( 9.852 17.063 -0.766) 19.718 4.561 ( 9.852 17.063 0.766) 19.718 5.301 ( -4.177 -7.236 -0.410) 8.365 5.301 ( -4.177 -7.236 0.410) 8.365 8.242 ( 6.263 10.848 -5.181) 13.556 8.242 ( 6.263 10.848 5.181) 13.556 8.971 ( -2.539 -4.398 -3.946) 6.431 8.971 ( -2.539 -4.398 3.946) 6.431 9.391 ( -3.527 -6.109 -2.514) 7.488 9.391 ( -3.527 -6.109 2.514) 7.488 10.767 ( 1.388 2.405 -3.069) 4.139 10.767 ( 1.388 2.405 3.069) 4.139 11.230 ( 2.370 4.105 -3.222) 5.732 11.230 ( 2.370 4.105 3.222) 5.732 14.063 ( -2.024 -3.505 -1.351) 4.267 14.063 ( -2.024 -3.505 1.351) 4.267 ======================= Grid point 800 (99/99) ======================= q-point: ( 0.35 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.689 ( 0.238 -0.412 -0.627) 0.787 1.689 ( 0.238 -0.412 0.627) 0.787 3.106 ( -0.022 0.038 -5.124) 5.124 3.106 ( -0.022 0.038 5.124) 5.124 3.576 ( -6.126 10.611 -1.160) 12.307 3.576 ( -6.126 10.611 1.160) 12.307 3.872 ( 4.678 -8.102 -2.555) 9.698 3.872 ( 4.678 -8.102 2.555) 9.698 4.772 ( -10.635 18.421 -0.206) 21.272 4.772 ( -10.635 18.421 0.206) 21.272 5.189 ( 7.755 -13.431 -0.182) 15.510 5.189 ( 7.755 -13.431 0.182) 15.510 8.377 ( -2.162 3.745 -5.568) 7.050 8.377 ( -2.162 3.745 5.568) 7.050 8.899 ( 0.612 -1.059 -2.008) 2.351 8.899 ( 0.612 -1.059 2.008) 2.351 9.331 ( 2.654 -4.597 -0.392) 5.322 9.331 ( 2.654 -4.597 0.392) 5.322 10.784 ( -1.940 3.361 -2.572) 4.656 10.784 ( -1.940 3.361 2.572) 4.656 11.279 ( -1.778 3.079 -0.886) 3.664 11.279 ( -1.778 3.079 0.887) 3.664 14.028 ( 1.475 -2.554 -2.336) 3.763 14.028 ( 1.475 -2.554 2.336) 3.763 =================== 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 3/27744 10.0 1169.709 1169.709 672.622 0.000 0.000 -0.000 3/27744 20.0 274.335 274.335 206.700 0.000 0.000 -0.000 3/27744 30.0 119.986 119.986 84.917 0.000 0.000 -0.000 3/27744 40.0 81.028 81.028 50.179 0.000 0.000 -0.000 3/27744 50.0 63.486 63.486 35.343 -0.000 0.000 -0.000 3/27744 60.0 52.230 52.230 27.274 -0.000 0.000 -0.000 3/27744 70.0 43.893 43.893 22.198 -0.000 0.000 -0.000 3/27744 80.0 37.446 37.446 18.703 -0.000 0.000 -0.000 3/27744 90.0 32.387 32.387 16.150 -0.000 0.000 -0.000 3/27744 100.0 28.379 28.379 14.206 -0.000 0.000 -0.000 3/27744 110.0 25.166 25.166 12.679 -0.000 0.000 -0.000 3/27744 120.0 22.558 22.558 11.449 -0.000 0.000 -0.000 3/27744 130.0 20.414 20.414 10.438 -0.000 0.000 -0.000 3/27744 140.0 18.629 18.629 9.594 -0.000 0.000 -0.000 3/27744 150.0 17.125 17.125 8.879 -0.000 0.000 -0.000 3/27744 160.0 15.843 15.843 8.264 -0.000 0.000 -0.000 3/27744 170.0 14.740 14.740 7.731 -0.000 0.000 -0.000 3/27744 180.0 13.781 13.781 7.264 -0.000 0.000 -0.000 3/27744 190.0 12.940 12.940 6.851 -0.000 0.000 -0.000 3/27744 200.0 12.198 12.198 6.484 -0.000 0.000 -0.000 3/27744 210.0 11.537 11.537 6.155 -0.000 0.000 -0.000 3/27744 220.0 10.946 10.946 5.858 -0.000 0.000 -0.000 3/27744 230.0 10.413 10.413 5.589 -0.000 0.000 -0.000 3/27744 240.0 9.931 9.931 5.345 -0.000 0.000 -0.000 3/27744 250.0 9.493 9.493 5.121 -0.000 0.000 -0.000 3/27744 260.0 9.093 9.093 4.915 -0.000 0.000 -0.000 3/27744 270.0 8.725 8.725 4.726 -0.000 0.000 -0.000 3/27744 280.0 8.387 8.387 4.551 -0.000 0.000 -0.000 3/27744 290.0 8.075 8.075 4.389 -0.000 0.000 -0.000 3/27744 300.0 7.786 7.786 4.238 -0.000 0.000 -0.000 3/27744 310.0 7.517 7.517 4.097 -0.000 0.000 -0.000 3/27744 320.0 7.266 7.266 3.965 -0.000 0.000 -0.000 3/27744 330.0 7.032 7.032 3.842 -0.000 0.000 -0.000 3/27744 340.0 6.813 6.813 3.726 -0.000 0.000 -0.000 3/27744 350.0 6.608 6.608 3.617 -0.000 0.000 -0.000 3/27744 360.0 6.414 6.414 3.514 -0.000 0.000 -0.000 3/27744 370.0 6.232 6.232 3.417 -0.000 0.000 -0.000 3/27744 380.0 6.060 6.060 3.326 -0.000 0.000 -0.000 3/27744 390.0 5.898 5.898 3.239 -0.000 0.000 -0.000 3/27744 400.0 5.744 5.744 3.156 -0.000 0.000 -0.000 3/27744 410.0 5.598 5.598 3.078 -0.000 0.000 -0.000 3/27744 420.0 5.460 5.460 3.004 -0.000 0.000 -0.000 3/27744 430.0 5.328 5.328 2.933 -0.000 0.000 -0.000 3/27744 440.0 5.202 5.202 2.865 -0.000 0.000 -0.000 3/27744 450.0 5.083 5.083 2.800 -0.000 0.000 -0.000 3/27744 460.0 4.969 4.969 2.739 -0.000 0.000 -0.000 3/27744 470.0 4.860 4.860 2.680 -0.000 0.000 -0.000 3/27744 480.0 4.755 4.755 2.623 -0.000 0.000 -0.000 3/27744 490.0 4.655 4.655 2.569 -0.000 0.000 -0.000 3/27744 500.0 4.560 4.560 2.517 -0.000 0.000 -0.000 3/27744 510.0 4.468 4.468 2.467 -0.000 0.000 -0.000 3/27744 520.0 4.380 4.380 2.419 -0.000 0.000 -0.000 3/27744 530.0 4.295 4.295 2.373 -0.000 0.000 -0.000 3/27744 540.0 4.214 4.214 2.329 -0.000 0.000 -0.000 3/27744 550.0 4.135 4.135 2.286 -0.000 0.000 -0.000 3/27744 560.0 4.060 4.060 2.245 -0.000 0.000 -0.000 3/27744 570.0 3.987 3.987 2.205 -0.000 0.000 -0.000 3/27744 580.0 3.917 3.917 2.167 -0.000 0.000 -0.000 3/27744 590.0 3.849 3.849 2.130 -0.000 0.000 -0.000 3/27744 600.0 3.784 3.784 2.094 -0.000 0.000 -0.000 3/27744 610.0 3.721 3.721 2.060 -0.000 0.000 -0.000 3/27744 620.0 3.659 3.659 2.026 -0.000 0.000 -0.000 3/27744 630.0 3.600 3.600 1.994 -0.000 0.000 -0.000 3/27744 640.0 3.543 3.543 1.962 -0.000 0.000 -0.000 3/27744 650.0 3.488 3.488 1.932 -0.000 0.000 -0.000 3/27744 660.0 3.434 3.434 1.903 -0.000 0.000 -0.000 3/27744 670.0 3.382 3.382 1.874 -0.000 0.000 -0.000 3/27744 680.0 3.332 3.332 1.846 -0.000 0.000 -0.000 3/27744 690.0 3.283 3.283 1.819 -0.000 0.000 -0.000 3/27744 700.0 3.235 3.235 1.793 -0.000 0.000 -0.000 3/27744 710.0 3.189 3.189 1.768 -0.000 0.000 -0.000 3/27744 720.0 3.144 3.144 1.743 -0.000 0.000 -0.000 3/27744 730.0 3.100 3.100 1.719 -0.000 0.000 -0.000 3/27744 740.0 3.058 3.058 1.696 -0.000 0.000 -0.000 3/27744 750.0 3.017 3.017 1.673 -0.000 0.000 -0.000 3/27744 760.0 2.976 2.976 1.651 -0.000 0.000 -0.000 3/27744 770.0 2.937 2.937 1.629 -0.000 0.000 -0.000 3/27744 780.0 2.899 2.899 1.608 -0.000 0.000 -0.000 3/27744 790.0 2.862 2.862 1.588 -0.000 0.000 -0.000 3/27744 800.0 2.826 2.826 1.568 -0.000 0.000 -0.000 3/27744 810.0 2.791 2.791 1.549 -0.000 0.000 -0.000 3/27744 820.0 2.756 2.756 1.530 -0.000 0.000 -0.000 3/27744 830.0 2.723 2.723 1.511 -0.000 0.000 -0.000 3/27744 840.0 2.690 2.690 1.493 -0.000 0.000 -0.000 3/27744 850.0 2.658 2.658 1.476 -0.000 0.000 -0.000 3/27744 860.0 2.627 2.627 1.458 -0.000 0.000 -0.000 3/27744 870.0 2.596 2.596 1.441 -0.000 0.000 -0.000 3/27744 880.0 2.567 2.567 1.425 -0.000 0.000 -0.000 3/27744 890.0 2.538 2.538 1.409 -0.000 0.000 -0.000 3/27744 900.0 2.509 2.509 1.393 -0.000 0.000 -0.000 3/27744 910.0 2.481 2.481 1.378 -0.000 0.000 -0.000 3/27744 920.0 2.454 2.454 1.363 -0.000 0.000 -0.000 3/27744 930.0 2.428 2.428 1.348 -0.000 0.000 -0.000 3/27744 940.0 2.402 2.402 1.334 -0.000 0.000 -0.000 3/27744 950.0 2.376 2.376 1.320 -0.000 0.000 -0.000 3/27744 960.0 2.351 2.351 1.306 -0.000 0.000 -0.000 3/27744 970.0 2.327 2.327 1.292 -0.000 0.000 -0.000 3/27744 980.0 2.303 2.303 1.279 -0.000 0.000 -0.000 3/27744 990.0 2.279 2.279 1.266 -0.000 0.000 -0.000 3/27744 1000.0 2.256 2.256 1.254 -0.000 0.000 -0.000 3/27744 Thermal conductivity related properties were written into "kappa-m17174.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 23:18:27]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|